molecule_metrics.csv

fold_idx,row_idx,smiles,true_logS,predicted_logS,atom_count,polar_atoms,nonpolar_atoms,deleted_atom_count,mask_chemical_auc,random_weights_chemical_auc,mask_minus_random_weights_auc,permuted_mask_chemical_auc,mask_vs_negative_atomic_logp_spearman,signed_atom_effect_chemical_auc,signed_atom_effect_vs_negative_atomic_logp_spearman,mask_vs_absolute_atom_effect_spearman,trained_vs_random_mask_spearman,top_mask_deletion_abs_logS,bottom_mask_deletion_abs_logS,random_deletion_abs_logS,top_minus_random_deletion_logS,top_minus_bottom_deletion_logS,fixed_channel_polarity_chemical_auc,scaffold
0,2,CC(C)=CCCC(C)=CC(=O),-2.059999942779541,-1.587742421133236,11,1,9,3,1.0,0.3333333333333333,0.6666666666666667,0.5427777777777778,0.8333934128787295,1.0,0.5686684464348978,0.6712328767123288,0.7625570776255707,1.4100104570388794,0.1786072701215744,0.5696842074394226,0.8403262495994568,1.2314032316207886,0.0,
0,12,CCCC=C,-2.680000066757202,-2.1092445273084754,5,0,5,2,,,,,0.5773502691896257,,-0.28867513459481287,0.8999999999999998,0.0,1.2790791988372803,0.5709589719772339,0.8363516330718994,0.44272756576538086,0.7081202268600464,,
0,14,CCCCCCCCCCCCCC,-7.960000038146973,-6.935051011167419,14,0,14,4,,,,,,,,0.038415393827692663,-0.19230769230769232,1.692588448524475,1.2539892196655273,1.624336838722229,0.0682516098022461,0.43859922885894775,,
0,15,CC(C)Cl,-1.4100000858306885,-1.40495274732656,4,0,2,1,,,,,-1.0,,-1.0,0.3333333333333334,0.7777777777777779,0.47509250044822693,0.2358262687921524,0.28272026777267456,0.19237223267555237,0.23926623165607452,,
0,16,CCC(C)CO,-0.4700000286102295,-0.7051639170468254,6,1,4,2,1.0,0.25,0.75,0.5525,0.21251185925162072,1.0,0.33394720739540396,0.8857142857142858,0.7714285714285715,0.8956109881401062,0.2142278105020523,0.5901399850845337,0.3054710030555725,0.6813831925392151,0.0,
0,19,CCCCCCCCCC(C)O,-2.940000057220459,-3.4563659651493834,12,1,10,3,1.0,0.0,1.0,0.458,0.05923488777590924,1.0,0.6515837655350016,0.38947368421052636,-0.1368421052631579,1.3062679767608643,0.807527482509613,1.0738869905471802,0.23238098621368408,0.4987404942512512,0.0,
0,22,CCOP(=S)(OCC)SCSCC,-4.110000133514404,-4.0701839166953535,13,2,3,4,1.0,1.0,0.0,0.48916666666666664,0.3893461310726729,1.0,0.5163068259876749,0.24653739612188366,0.08587257617728532,0.9401267170906067,0.6891608834266663,0.9419135451316833,-0.0017868280410766602,0.25096583366394043,0.0,
0,25,CCCCCCCO,-1.809999942779541,-1.7104257509249319,8,1,6,2,1.0,0.0,1.0,0.48166666666666663,0.6546536707079772,1.0,0.7637626158259735,0.7380952380952381,0.2380952380952381,1.4319998025894165,0.3718841075897217,0.889456033706665,0.5425437688827515,1.0601156949996948,0.0,
0,29,CCCCCCCC(=O)OC,-3.1700000762939453,-1.9473420400208026,11,2,7,3,1.0,0.42857142857142855,0.5714285714285714,0.4792857142857143,0.7791632330139233,1.0,0.768634000135357,0.6818181818181819,0.28181818181818186,1.2773191928863525,0.20406748354434967,0.6437464356422424,0.6335727572441101,1.073251724243164,0.0,
0,31,CCOP(=S)(OCC)SCSC(C)(C)C,-4.755000114440918,-4.532908212124332,15,2,5,4,1.0,1.0,0.0,0.512,0.16193826352039242,1.0,0.40852607388098994,0.244122965641953,0.41048824593128386,0.8766008615493774,0.5876992344856262,0.9258972406387329,-0.04929637908935547,0.2889016270637512,0.0,
0,33,ClC(=C)Cl,-1.6399999856948853,-2.060963530893458,4,0,1,1,,,,,-0.9428090415820635,,-0.9428090415820635,1.0,0.7777777777777779,0.5580264329910278,0.3903203308582306,0.4543275535106659,0.10369887948036194,0.16770610213279724,,
0,35,CCCCC=O,-0.8500001430511475,-0.6478840287692429,6,1,4,2,1.0,0.25,0.75,0.54,0.5408987230262506,1.0,0.7775419143502353,0.6,0.7714285714285715,1.5178982019424438,0.47980615496635437,0.6217854022979736,0.8961127996444702,1.038092017173767,0.0,
0,39,CCCCCCCI,-4.809999942779541,-4.532933342619048,8,0,6,2,,,,,0.545544725589981,,0.6546536707079772,0.4761904761904762,0.4285714285714286,0.9545242786407471,0.6536405682563782,0.9135134220123291,0.04101085662841797,0.3008837103843689,,
0,41,OCCCC=C,-0.15000009536743164,-0.4142859315333314,6,1,4,2,1.0,0.0,1.0,0.505,0.41194292043554975,1.0,0.08827348295047496,0.8857142857142858,-0.5428571428571429,1.1065781116485596,0.007396339904516935,0.7301722168922424,0.37640589475631714,1.0991817712783813,0.0,
0,44,CC(C)OC=O,-0.6299998760223389,-0.253273885332459,6,2,2,2,1.0,1.0,0.0,0.505,0.11764705882352942,1.0,0.411764705882353,0.5882352941176471,0.9411764705882354,0.5466431379318237,0.2002006471157074,0.2305872142314911,0.31605592370033264,0.34644249081611633,0.0,
0,45,CCCCCC(C)O,-1.5499999523162842,-1.7106086719297373,8,1,6,2,1.0,0.0,1.0,0.5083333333333333,0.10910894511799621,1.0,0.7637626158259735,0.3333333333333334,0.2142857142857143,1.5121043920516968,0.30513739585876465,0.804297924041748,0.7078064680099487,1.2069669961929321,0.0,
0,50,CCCCCCC#C,-3.6600000858306885,-3.8902453458420463,8,0,8,2,,,,,-0.629940788348712,,0.5039526306789697,-0.11904761904761905,-0.07142857142857144,0.4918607771396637,0.5989440679550171,0.7657472491264343,-0.27388647198677063,-0.1070832908153534,,
0,56,CC(C)CCC(C)(C)C,-5.050000190734863,-3.818664393775948,9,0,9,3,,,,,-0.7401527456927535,,-0.528680532637681,0.8956521739130436,0.8608695652173914,1.818440318107605,0.48635241389274597,1.0297104120254517,0.7887299060821533,1.3320878744125366,,
0,59,CCCC(=O)C,-0.19000005722045898,-0.9162506487230466,6,1,4,2,1.0,0.75,0.25,0.5075,0.06761234037828133,1.0,0.304255531702266,0.8285714285714287,0.7142857142857143,0.40743324160575867,0.15225866436958313,0.5068552494049072,-0.09942200779914856,0.25517457723617554,0.0,
0,61,CCCOC(=O)CC,-0.8199999332427979,-0.8047925551502901,8,2,4,2,1.0,0.75,0.25,0.48625,0.39319337430967677,1.0,0.507346289431841,0.5476190476190477,0.8333333333333335,1.057851791381836,0.2938629686832428,0.3505210876464844,0.7073307037353516,0.7639888525009155,0.0,
0,68,CCC(Br)(CC)C(=O)NC(N)=O,-2.680000066757202,-1.9211549771498855,12,4,4,3,0.75,0.75,0.0,0.4534375,-0.25763625610722474,0.875,0.27910594411616013,0.18309859154929578,0.8098591549295773,1.1341391801834106,0.5928837060928345,0.3782998323440552,0.7558393478393555,0.5412554740905762,0.25,
0,74,CCCCC(=O)OCC,-2.25,-1.182881814705235,9,2,5,3,1.0,0.8,0.19999999999999996,0.48200000000000004,0.6755244875897048,1.0,0.7668115805072325,0.6833333333333333,0.7166666666666667,0.7727755308151245,0.22551648318767548,0.4541071951389313,0.31866833567619324,0.5472590327262878,0.0,
0,75,CC(C)CCOC(=O)C,-1.9199999570846558,-1.0687412824609517,9,2,5,3,1.0,1.0,0.0,0.506,0.24473056230953716,1.0,0.4020573523656682,0.8319327731092437,0.7142857142857144,0.6558050513267517,0.25173434615135193,0.4539726972579956,0.2018323540687561,0.4040707051753998,0.0,
0,78,CCCBr,-1.7300000190734863,-2.1432644512510874,4,0,2,1,,,,,-0.316227766016838,,0.632455532033676,0.39999999999999997,0.7999999999999999,0.6367336511611938,0.27081552147865295,0.536449134349823,0.10028451681137085,0.3659181296825409,,
0,80,COP(=S)(OC)SCC(=O)N(C)C=O,-1.9950000047683716,-1.1810980328591656,14,5,0,4,,,,,0.15420159114709261,,0.4044998260525183,0.5452538631346577,0.4922737306843266,0.7220216393470764,0.10530427098274231,0.35304737091064453,0.3689742684364319,0.6167173385620117,,
0,82,NC(=S)N,0.31999993324279785,-0.23059482204841641,4,2,0,1,,,,,0.7777777777777779,,1.0,0.7777777777777779,1.0,0.5129880905151367,0.34396907687187195,0.42833271622657776,0.08465537428855896,0.16901901364326477,,
0,85,ClC(Cl)(Cl)C(Cl)(Cl)Cl,-3.6700000762939453,-3.4335941727562336,8,0,0,2,,,,,-0.989743318610787,,-0.989743318610787,0.989743318610787,-0.7999999999999999,1.2991889715194702,0.458808571100235,0.6799657940864563,0.6192231774330139,0.8403804302215576,,
0,87,CCCN(=O)=O,-0.7999999523162842,-1.1009682422613483,6,3,2,2,1.0,0.16666666666666666,0.8333333333333334,0.565,0.5002164033860248,1.0,0.44136741475237473,-0.3714285714285715,0.6571428571428573,0.21343234181404114,0.3866819739341736,0.19973906874656677,0.013693273067474365,-0.17324963212013245,0.0,
0,93,CCCOC(C)C,-1.3399999141693115,-2.204896627082242,7,1,4,2,1.0,0.75,0.25,0.5025,-0.3777403169315835,1.0,-0.19881069312188604,0.2,0.6,0.42357343435287476,0.40834373235702515,0.562410831451416,-0.13883739709854126,0.01522970199584961,0.0,
0,103,ClCCl,-0.6299998760223389,-0.685023517007811,3,0,0,1,,,,,-1.0,,-1.0,-1.0,-1.0,0.06924708187580109,0.1636558324098587,0.09190518409013748,-0.022658102214336395,-0.09440875053405762,,
0,105,COC=O,0.5800001621246338,0.40925850325253066,4,2,0,1,,,,,-0.7999999999999999,,0.39999999999999997,0.39999999999999997,0.39999999999999997,0.2120450884103775,0.06295817345380783,0.18888282775878906,0.02316226065158844,0.14908692240715027,,
0,108,CC(C)C,-2.549999952316284,-1.4643305486341576,4,0,4,1,,,,,-1.0,,-1.0,1.0,1.0,0.45859435200691223,0.24767965078353882,0.2919718027114868,0.16662254929542542,0.2109147012233734,,
0,112,CCCCC,-3.180000066757202,-2.504576991238806,5,0,5,2,,,,,,,,0.6666666666666666,0.6666666666666666,1.2535028457641602,0.5409167408943176,1.0209966897964478,0.2325061559677124,0.7125861048698425,,
0,120,CCCC(=C)C,-3.0299999713897705,-2.7790152836995423,6,0,6,2,,,,,0.8280786712108251,,0.41403933560541256,0.8285714285714287,0.48571428571428577,1.2081725597381592,0.358085036277771,0.8972063660621643,0.3109661936759949,0.8500875234603882,,
0,121,CC(C)C(C)C(C)C,-4.800000190734863,-3.210178637847933,8,0,8,2,,,,,-0.9004503377814963,,-0.8553989227683015,0.8659771773941028,0.6074765274257139,1.1130762100219727,0.42410707473754883,0.6869059205055237,0.426170289516449,0.6889691352844238,,
0,124,CCCCCCCCC=C,-5.510000228881836,-4.779564017758764,10,0,10,3,,,,,0.6092717958449423,,-0.6092717958449423,0.5878787878787878,-0.2606060606060606,1.3545383214950562,0.5601428151130676,1.1310466527938843,0.22349166870117188,0.7943955063819885,,
0,125,CC(=O)OCC(COC(=O)C)OC(=O)C,-0.6000001430511475,0.7185409515546786,15,6,3,4,0.8333333333333334,1.0,-0.16666666666666663,0.49138888888888876,-0.4305576715296569,1.0,-0.005459890641669594,0.8687050359712231,0.5691212044545881,1.6713449954986572,0.05839602276682854,0.49726271629333496,1.1740822792053223,1.612949013710022,0.16666666666666666,
0,129,CCCCCCCBr,-4.429999828338623,-4.337862468536629,8,0,6,2,,,,,-0.10910894511799621,,0.10910894511799621,0.7142857142857144,0.4761904761904762,0.9548543691635132,0.6523329615592957,0.8747667074203491,0.08008766174316406,0.30252140760421753,,
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0,140,CC/C=C/C,-2.5399999618530273,-1.275196512288947,5,0,5,2,,,,,0.8660254037844386,,0.0,0.8999999999999998,0.7,0.6659801602363586,0.33327654004096985,0.44642406702041626,0.21955609321594238,0.3327036201953888,,
0,142,ClC=C(Cl)Cl,-1.9600000381469727,-2.714946658077827,5,0,0,2,,,,,-0.8885233166386386,,0.0,0.051298917604257706,0.8947368421052632,1.1581943035125732,0.8031367063522339,0.9489568471908569,0.2092374563217163,0.35505759716033936,,
0,146,CO,1.5699999332427979,0.47378273991065356,2,1,0,1,,,,,,,,,,0.7178859710693359,0.10842939466238022,0.41315773129463196,0.304728239774704,0.6094565987586975,,
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0,157,NC(=O)CCl ,-0.019999980926513672,0.02984457665882312,5,2,0,2,,,,,-0.19999999999999998,,0.7,0.8999999999999998,0.49999999999999994,0.8012087941169739,0.3903534412384033,0.34257248044013977,0.4586363136768341,0.41085535287857056,,
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0,171,CCCC(C)(COC(N)=O)COC(N)=O ,-1.8070000410079956,-0.9095850266390837,15,6,5,4,1.0,0.7333333333333333,0.2666666666666667,0.52,-0.13273275766529713,1.0,0.26001074446763683,0.49189189189189186,0.935135135135135,1.483559250831604,0.45797356963157654,0.3933119475841522,1.0902472734451294,1.025585651397705,0.0,
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0,403,ClCBr,-0.8900001049041748,-1.1870781240440094,3,0,0,1,,,,,0.5,,0.5,-0.5,-0.5,0.09754667431116104,0.3285469114780426,0.33262765407562256,-0.23508098721504211,-0.23100024461746216,,
0,430,CCN(CC)C(=S)SSC(=S)N(CC)CC,-4.860000133514404,-4.019433124256404,16,2,4,4,1.0,1.0,0.0,0.525,0.6125753849110791,0.0,0.07356496787576604,0.9992386751846524,0.2420644140438657,1.4530092477798462,0.3777109980583191,0.683611273765564,0.7693979740142822,1.0752983093261719,0.0,
0,435,CCCCCCCCO,-2.390000104904175,-2.164923192285736,9,1,7,3,1.0,0.0,1.0,0.5271428571428571,0.6390096504226938,1.0,0.7302967433402214,0.7333333333333334,0.16666666666666669,0.964806854724884,0.8263813257217407,1.1329208612442017,-0.16811400651931763,0.1384255290031433,0.0,
0,436,CCSCC,-1.3399999141693115,-2.0271856087821707,5,0,2,2,,,,,-0.6666666666666666,,0.10814761408717503,0.9733285267845753,1.0,0.9768546223640442,0.4862467050552368,0.7702309489250183,0.20662367343902588,0.4906079173088074,,
0,437,ClCCCl,-1.059999942779541,-1.1301358059694828,4,0,0,1,,,,,-1.0,,-1.0,-1.0,-1.0,0.08603956550359726,0.3451896011829376,0.202657088637352,-0.11661752313375473,-0.25915002822875977,,
0,438,CCC(C)(C)Cl,-2.509999990463257,-2.3300194271566514,6,0,4,2,,,,,-0.8574929257125441,,-0.34299717028501764,1.0,0.6470588235294118,1.2826719284057617,0.3876352310180664,0.7696105241775513,0.5130614042282104,0.8950366973876953,,
0,439,ClCCBr,-1.3199999332427979,-1.799594787160483,4,0,0,1,,,,,-0.21081851067789195,,0.316227766016838,-0.39999999999999997,-0.39999999999999997,0.12460340559482574,0.4329695701599121,0.4265192747116089,-0.30191588401794434,-0.30836617946624756,,
0,444,CCCCCCCC=C,-5.050000190734863,-4.322435486093039,9,0,9,3,,,,,0.6210590034081188,,-0.6210590034081188,0.7833333333333333,-0.21666666666666667,1.4292287826538086,0.6019039154052734,1.166721224784851,0.2625075578689575,0.8273248672485352,,
0,446,CCC(C)(O)CC,-0.3599998950958252,-1.432900515483495,7,1,5,2,1.0,0.0,1.0,0.5209999999999999,0.13608276348795437,1.0,0.13483997249264842,0.8807710121010887,0.7037037037037037,0.5778247714042664,0.2058260142803192,0.6285861730575562,-0.050761401653289795,0.37199875712394714,0.0,
0,454,CCCCC(C)O,-0.8900001049041748,-1.2546617567943943,7,1,5,2,1.0,0.0,1.0,0.5379999999999999,0.1336306209562122,1.0,0.5345224838248488,0.642857142857143,0.3571428571428572,1.3906378746032715,0.23474396765232086,0.686210572719574,0.7044273018836975,1.1558939218521118,0.0,
0,460,CCCCCO,-0.6000001430511475,-0.8404343625595527,6,1,4,2,1.0,0.0,1.0,0.4225,0.6761234037828132,1.0,0.6761234037828132,0.8285714285714287,0.3714285714285715,1.1727409362792969,0.2822369635105133,0.7697393894195557,0.4030015468597412,0.890504002571106,0.0,
0,463,ClCCC#N ,-0.28999996185302734,-1.514834627274024,5,1,1,2,1.0,0.0,1.0,0.58,-0.3,1.0,-0.19999999999999998,-0.7,-0.6,0.19492240250110626,0.5796917676925659,0.5002723336219788,-0.3053499460220337,-0.38476938009262085,0.0,
0,470,CC(C)C(C)O,-0.18000006675720215,-0.6172260334129702,6,1,4,2,1.0,0.0,1.0,0.53,-0.030802055181684874,1.0,0.030802055181684874,0.9411764705882354,0.823529411764706,0.870424211025238,0.23209728300571442,0.5089068412780762,0.36151736974716187,0.6383269429206848,0.0,
0,472,CCCCCCCCCC(=O)OC,-4.690000057220459,-2.70831069722681,13,2,9,4,1.0,0.4444444444444444,0.5555555555555556,0.5161111111111111,0.76610204444383,1.0,0.7593818510715157,0.6088154269972452,0.162534435261708,1.03252375125885,0.18928579986095428,0.8179216980934143,0.2146020531654358,0.8432379364967346,0.0,
0,474,CC(C)CBr,-2.430000066757202,-2.635634393886229,5,0,3,2,,,,,-0.8947368421052632,,-0.6842105263157895,0.8947368421052632,0.5789473684210528,1.356332540512085,0.5710939764976501,1.0400922298431396,0.3162403106689453,0.7852385640144348,,
0,475,CCI,-1.600000023841858,-1.7162741486518902,3,0,1,1,,,,,0.5,,0.5,1.0,1.0,0.7804437279701233,0.25238871574401855,0.5436737537384033,0.23676997423171997,0.5280550122261047,,
0,477,CCCCCCBr,-3.809999942779541,-3.8325683232561443,7,0,5,2,,,,,-0.1336306209562122,,0.2672612419124244,0.5357142857142858,0.5357142857142858,0.9799570441246033,0.652333676815033,0.8779184222221375,0.10203862190246582,0.3276233673095703,,
0,478,CCCC(C)C,-3.740000009536743,-2.872351813778725,6,0,6,2,,,,,-0.6642111641550715,,-0.39279220242478635,0.6377481392176932,0.823529411764706,1.2444716691970825,0.496627539396286,0.8757993578910828,0.36867231130599976,0.7478440999984741,,
0,484,BrC(Br)Br,-1.909999966621399,-3.3414301373211295,4,0,0,1,,,,,-1.0,,-1.0,1.0,-1.0,0.6769131422042847,0.6260735392570496,0.6377665996551514,0.0391465425491333,0.05083960294723511,,
0,485,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,-0.2200000286102295,-1.5072955996790052,12,4,0,3,,,,,0.2146693953705459,,0.2504476279323036,0.7785714285714286,0.6285714285714284,1.3265643119812012,0.056773655116558075,0.36397549510002136,0.9625887870788574,1.2697906494140625,,
0,490,CC(C)Br,-1.5900001525878906,-2.122946204634085,4,0,2,1,,,,,-0.3333333333333334,,0.3333333333333334,0.7777777777777779,0.7777777777777779,0.6378390789031982,0.2774421274662018,0.5593609809875488,0.07847809791564941,0.36039695143699646,,
0,491,CC(C)CC(C)(C)C,-4.739999771118164,-3.3305086417931284,8,0,8,2,,,,,-0.7794837629539572,,-0.5196558419693048,0.8987341772151901,0.9240506329113927,1.2507153749465942,0.32141047716140747,0.7427544593811035,0.5079609155654907,0.9293048977851868,,
0,494,CCC,-1.940000057220459,-1.099826012948646,3,0,3,1,,,,,,,,1.0,1.0,0.41519349813461304,0.20295798778533936,0.2729957103729248,0.14219778776168823,0.21223551034927368,,
0,505,CCOC=C,-0.8500001430511475,-0.3008248892038603,5,1,2,2,1.0,1.0,0.0,0.51,0.30779350562554625,1.0,-0.35909242322980395,0.8999999999999998,-0.09999999999999999,0.4179766774177551,0.1824493408203125,0.17091915011405945,0.24705752730369568,0.23552733659744263,0.0,
0,506,CCC#C,-1.2400000095367432,-1.732628543006238,4,0,4,1,,,,,-0.8944271909999159,,-0.4472135954999579,0.39999999999999997,1.0,0.2756037414073944,0.2700769603252411,0.4609485864639282,-0.1853448450565338,0.00552678108215332,,
0,508,CCCCC(C)(O)CC,-1.600000023841858,-2.199725665335432,9,1,7,3,1.0,0.0,1.0,0.5585714285714286,0.09128709291752768,1.0,0.09128709291752768,0.8499999999999999,0.5499999999999999,0.5604826807975769,0.37667906284332275,0.8540496826171875,-0.2935670018196106,0.18380361795425415,0.0,
0,516,CC#N,0.25999999046325684,-0.5540704421593632,3,1,1,1,1.0,1.0,0.0,0.45,0.5,1.0,-0.5,-0.5,1.0,0.01984294317662716,0.04010343924164772,0.043938443064689636,-0.024095499888062477,-0.02026049606502056,0.0,
0,519,ClCC(Cl)(Cl)Cl,-2.180000066757202,-2.219971903419499,6,0,0,2,,,,,-0.8980265101338745,,-0.35921060405354976,-0.3548387096774194,0.3548387096774194,0.43217867612838745,0.8750418424606323,0.6530417799949646,-0.22086310386657715,-0.4428631663322449,,
0,520,CCCCO,0.0,-0.47579813341615607,5,1,3,2,1.0,0.0,1.0,0.5266666666666666,0.6708203932499368,1.0,0.6708203932499368,0.8999999999999998,0.49999999999999994,0.8365746140480042,0.2575247585773468,0.6789867281913757,0.15758788585662842,0.579049825668335,0.0,
0,524,CC(C)CCO,-0.5099999904632568,-0.6733342123744341,6,1,4,2,1.0,0.0,1.0,0.4875,0.2156143862717941,1.0,0.3388226069985336,0.9411764705882354,0.7647058823529412,0.9969096183776855,0.24752934277057648,0.7793601155281067,0.21754950284957886,0.7493802905082703,0.0,
0,526,CC(=C)C,-2.3299999237060547,-1.3869846852442187,4,0,4,1,,,,,0.9428090415820635,,0.9428090415820635,1.0,0.7777777777777779,0.47763118147850037,0.16564597189426422,0.31257933378219604,0.16505184769630432,0.31198519468307495,,
0,528,CC(=C)C(=C)C,-2.4000000953674316,-2.250419430882527,6,0,6,2,,,,,0.840168050416806,,0.840168050416806,0.9553302944424513,0.447811075519899,1.181763768196106,0.27783888578414917,0.778056263923645,0.40370750427246094,0.9039248824119568,,
0,538,CCCI,-2.2899999618530273,-2.4287049467901616,4,0,2,1,,,,,0.316227766016838,,0.316227766016838,0.39999999999999997,0.39999999999999997,0.6214092373847961,0.26339682936668396,0.5865252017974854,0.03488403558731079,0.3580124080181122,,
0,540,CCCO,0.6200001239776611,-0.15163988207855716,4,1,2,1,1.0,0.0,1.0,0.46,0.632455532033676,1.0,0.632455532033676,1.0,0.7999999999999999,1.0763449668884277,0.11940779536962509,0.38257938623428345,0.6937655806541443,0.9569371938705444,0.0,
0,542,CCCC(C)O,-0.28999996185302734,-0.8789968650613966,6,1,4,2,1.0,0.0,1.0,0.5225,0.1690308509457033,1.0,0.50709255283711,0.7142857142857143,0.5428571428571429,1.0678085088729858,0.23008105158805847,0.5946046710014343,0.4732038378715515,0.837727427482605,0.0,
0,548,ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl,-4.920000076293945,-5.327716409481555,10,0,0,3,,,,,-0.8856148855400953,,-0.8714893406611902,0.8747111237029495,0.8574929257125441,1.922798991203308,0.7717142701148987,1.2577812671661377,0.6650177240371704,1.1510846614837646,,
0,550,CCC(C)CCO,-0.7100000381469727,-1.1017784590765567,7,1,5,2,1.0,0.0,1.0,0.5579999999999999,0.2364331218717302,1.0,0.43346072343150543,0.8571428571428573,0.6785714285714287,1.1761590242385864,0.301005095243454,0.7388008236885071,0.43735820055007935,0.8751538991928101,0.0,
0,553,CCCCI,-2.9600000381469727,-3.0005244651901917,5,0,3,2,,,,,0.4472135954999579,,0.4472135954999579,0.39999999999999997,0.19999999999999998,1.3926467895507812,0.7857997417449951,1.147499680519104,0.24514710903167725,0.6068470478057861,,
0,564,CCCCCCCC(=O)OCC,-3.390000104904175,-2.29496685735666,12,2,8,3,1.0,0.6875,0.3125,0.51875,0.7197594934766531,1.0,0.7655245479751686,0.6923076923076924,0.49650349650349657,1.2736979722976685,0.17145003378391266,0.6675020456314087,0.6061959266662598,1.102247953414917,0.0,
0,565,CCSSCC,-2.4200000762939453,-2.3522866161306664,6,0,2,2,,,,,-0.5000000000000001,,0.5000000000000001,1.0,0.5000000000000001,0.9308120608329773,0.40251877903938293,0.7027859687805176,0.22802609205245972,0.528293251991272,,
0,566,CCOCCOCC,-0.7699999809265137,-1.498322925688331,8,2,2,2,1.0,1.0,0.0,0.52375,-0.7378647873726218,1.0,-0.7378647873726218,-0.2,0.8,0.23675572872161865,0.39728957414627075,0.29011476039886475,-0.053359031677246094,-0.1605338454246521,0.0,
0,569,CCCCCC=C,-3.7300000190734863,-3.3848480205496037,7,0,7,2,,,,,0.6324555320336758,,-0.474341649025257,0.7857142857142859,-0.14285714285714288,1.170421838760376,0.45149242877960205,0.8692702651023865,0.3011515736579895,0.7189294099807739,,
0,574,CCCCN(CC)C(=O)SCCC,-3.5299999713897705,-3.0476903563120437,13,2,6,4,1.0,0.8333333333333334,0.16666666666666663,0.4775,0.30237157840738177,0.75,0.02035193316203531,0.6703296703296703,0.6703296703296703,0.0284534003585577,0.45122891664505005,0.627297043800354,-0.5988436341285706,-0.4227755069732666,0.0,
0,575,CCCCOC=O,-1.3700001239776611,-0.7420636990281055,7,2,3,2,1.0,0.5,0.5,0.4833333333333333,0.5188745216627708,1.0,0.630061919161936,0.5,0.8571428571428573,0.738756000995636,0.32641854882240295,0.34023016691207886,0.39852583408355713,0.41233745217323303,0.0,
0,577,BrC(Cl)Cl,-1.5399999618530273,-2.3986010305144956,4,0,0,1,,,,,-0.3333333333333334,,0.3333333333333334,0.7777777777777779,-0.3333333333333334,0.6639366149902344,0.287110835313797,0.5182695388793945,0.14566707611083984,0.3768257796764374,,
0,581,CBr,-0.7899999618530273,-0.8333700355113507,2,0,0,1,,,,,,,,,,0.40909281373023987,0.0759006217122078,0.24249674379825592,0.16659606993198395,0.33319219946861267,,
0,598,CC(C)C=C,-2.7300000190734863,-1.6766474663545863,5,0,5,2,,,,,-0.10814761408717503,,-0.10814761408717503,1.0,0.5789473684210528,0.7998319268226624,0.5526126027107239,0.6165630221366882,0.18326890468597412,0.24721932411193848,,
0,600,CC,-1.3599998950958252,-0.54795068341735,2,0,2,1,,,,,,,,,,0.10324428975582123,0.10324428975582123,0.10324427485466003,1.4901161193847656e-08,0.0,,
0,605,CC(=O)N,1.5800001621246338,0.542551855421376,4,2,1,1,1.0,1.0,0.0,0.425,0.0,1.0,0.39999999999999997,1.0,0.7999999999999999,0.5730504393577576,0.027602950111031532,0.24585212767124176,0.327198326587677,0.5454474687576294,0.0,
0,608,CC(O)C(C)(C)C,-0.6200001239776611,-1.0356395881329514,7,1,5,2,1.0,0.0,1.0,0.49700000000000005,-0.08178608201095307,1.0,-0.040893041005476534,0.7307692307692308,1.0,0.8145540356636047,0.23258854448795319,0.5002568960189819,0.3142971396446228,0.5819655060768127,0.0,
0,609,CCCC(=O)OCC,-1.3599998950958252,-0.8171072224790921,8,2,4,2,1.0,0.75,0.25,0.4625,0.6214992045540053,1.0,0.6214992045540053,0.6666666666666669,0.7857142857142858,1.0391943454742432,0.16245415806770325,0.3452562093734741,0.693938136100769,0.8767402172088623,0.0,
0,613,CCCCCCCCCO,-3.009999990463257,-2.5724802524688557,10,1,8,3,1.0,0.0,1.0,0.553125,0.6246950475544244,1.0,0.7027819284987274,0.7317073170731708,0.10975609756097562,1.0573071241378784,0.731813371181488,1.0978997945785522,-0.04059267044067383,0.3254937529563904,0.0,
0,614,BrCBr,-1.1699998378753662,-1.7900998096666554,3,0,0,1,,,,,-1.0,,1.0,1.0,1.0,0.603583037853241,0.5208544135093689,0.5746280550956726,0.02895498275756836,0.08272862434387207,,
0,617,CCSC(=O)N(CC(C)C)CC(C)C,-3.680000066757202,-3.0512759221374157,14,2,7,4,1.0,1.0,0.0,0.4746428571428571,-0.06415373419866653,0.6428571428571429,-0.3497020853482008,0.8165875052216163,0.7020316027088036,0.12332851439714432,0.3482767641544342,0.5570253729820251,-0.4336968660354614,-0.22494825720787048,0.0,
0,618,O=N(=O)OCC(CON(=O)=O)ON(=O)=O ,-2.2200000286102295,-0.3802901715279461,15,12,0,4,,,,,-0.7603581630613521,,-0.2522681522030968,0.3834384991580702,0.0826595122494706,0.7226356267929077,0.17816409468650818,0.2813541293144226,0.4412814974784851,0.5444715023040771,,
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0,1012,BrCCBr,-1.6799999475479126,-2.4118456469674636,4,0,0,1,,,,,-1.0,,1.0,-1.0,1.0,0.5529654026031494,0.5964824557304382,0.573418378829956,-0.02045297622680664,-0.04351705312728882,,
0,1020,COC(=O)C=C,-0.2200000286102295,-0.31271402959810146,6,2,2,2,1.0,1.0,0.0,0.4875,-0.05797710356524484,1.0,-0.11595420713048968,0.7142857142857143,-0.08571428571428573,0.30014896392822266,0.04019743576645851,0.13308244943618774,0.1670665144920349,0.25995153188705444,0.0,
0,1029,CCC(O)(CC)CC,-0.8500001430511475,-1.78825030191133,8,1,6,2,1.0,0.0,1.0,0.525,0.1147078669352809,1.0,0.1147078669352809,1.0,0.8421052631578949,0.83258455991745,0.18563316762447357,0.6287163496017456,0.20386821031570435,0.6469513773918152,0.0,
0,1035,CC(C)C(=O)C(C)C,-1.2999999523162842,-1.3041584408912827,8,1,6,2,1.0,1.0,0.0,0.5433333333333333,-0.27142568246680837,1.0,-0.4217784669199568,0.8729434821372646,0.7073170731707317,0.8029323816299438,0.1510871946811676,0.4951334297657013,0.30779895186424255,0.6518452167510986,0.0,
0,1047,CSSC,-1.440000057220459,-0.9545415485704631,4,0,0,1,,,,,-1.0,,1.0,1.0,1.0,0.24051383137702942,0.06675094366073608,0.1571076363325119,0.08340619504451752,0.17376288771629333,,
0,1051,CCCCC(O)CC,-1.4700000286102295,-1.7019009555107532,8,1,6,2,1.0,0.0,1.0,0.55,0.10910894511799621,1.0,0.545544725589981,0.5952380952380953,0.5000000000000001,1.4807467460632324,0.27828702330589294,0.7604591846466064,0.720287561416626,1.202459692955017,0.0,
0,1055,CCCCC(CC)CO,-2.109999895095825,-2.057520894756782,9,1,7,3,1.0,0.0,1.0,0.51,0.24753688574416857,1.0,0.42576344347996997,0.7999999999999999,0.5666666666666667,0.8182364702224731,0.552117109298706,1.092454195022583,-0.27421772480010986,0.2661193609237671,0.0,
0,1056,CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl,-4.285999774932861,-3.554148418038892,15,2,4,4,0.5,1.0,-0.5,0.49,-0.20815511041640222,0.5,0.3348582211046471,0.5884629923669522,0.781818181818182,0.22732636332511902,0.34256139397621155,0.5702997446060181,-0.34297338128089905,-0.11523503065109253,0.5,
0,1060,CN(C)C(=S)SSC(=S)N(C)C ,-3.9000000953674316,-2.367827048259535,12,2,0,3,,,,,0.38048554143718194,,0.58639932951139,0.822695035460993,0.481416683243888,0.1663634032011032,0.09165134280920029,0.4067409932613373,-0.24037759006023407,0.07471206039190292,,
0,1062,CCCCCCCCCCO,-3.630000114440918,-2.987213699959066,11,1,9,3,1.0,0.0,1.0,0.5494444444444444,0.6123724356957945,1.0,0.6804138174397717,0.7314814814814815,0.06481481481481481,1.142096757888794,0.678421676158905,1.1260597705841064,0.0160369873046875,0.4636750817298889,0.0,
0,1063,CCC(C)(C)CC,-4.230000019073486,-2.944037154053642,7,0,7,2,,,,,-0.6294651817966898,,-0.6236095644623236,0.9906974722292784,0.8867924528301889,1.3671863079071045,0.3419298827648163,0.7554762959480286,0.6117100119590759,1.0252563953399658,,
0,1064,CNC(=O)C(C)SCCSP(=O)(OC)(OC),1.1440002918243408,-1.4857803924314825,16,5,1,4,1.0,1.0,0.0,0.43800000000000006,0.1631919395957589,1.0,0.3144064891294438,0.5663716814159292,0.4247787610619469,0.861461341381073,0.11196155101060867,0.34600910544395447,0.5154522657394409,0.7494997978210449,0.0,
0,1066,CCCC=O,-0.009999990463256836,-0.19568542357649266,5,1,3,2,1.0,0.3333333333333333,0.6666666666666667,0.54,0.4472135954999579,1.0,0.7826237921249264,0.6,0.7999999999999999,1.233628273010254,0.507441520690918,0.5514265298843384,0.6822017431259155,0.7261867523193359,0.0,
0,1068,CCCC,-2.569999933242798,-1.7794540246624102,4,0,4,1,,,,,,,,1.0,1.0,0.5930275321006775,0.27148717641830444,0.41618043184280396,0.17684710025787354,0.32154035568237305,,
0,1071,ClC(Cl)C(Cl)(Cl)Cl,-2.5999999046325684,-3.23387192198722,7,0,0,2,,,,,-0.828416869579514,,-0.828416869579514,0.37254901960784315,-0.37254901960784315,1.347100019454956,0.5041844248771667,0.7267388701438904,0.6203611493110657,0.8429155945777893,,
0,1073,CC(C)CO,0.09999990463256836,-0.38107211653659956,5,1,3,2,1.0,0.6666666666666666,0.33333333333333337,0.4733333333333333,0.15789473684210528,1.0,0.15789473684210528,1.0,0.8947368421052632,0.6950445175170898,0.24170994758605957,0.5923316478729248,0.10271286964416504,0.4533345699310303,0.0,
0,1075,ICI,-2.3399999141693115,-2.3021350893349366,3,0,0,1,,,,,1.0,,1.0,1.0,1.0,0.8170828223228455,0.5995825529098511,0.7409577369689941,0.07612508535385132,0.21750026941299438,,
0,1076,CCCC(O)CCC,-1.3999998569488525,-1.7248158588221276,8,1,6,2,1.0,0.0,1.0,0.5733333333333334,0.11111111111111112,1.0,0.5555555555555556,0.5555555555555556,0.5555555555555556,1.4797343015670776,0.2784501314163208,0.6899442076683044,0.7897900938987732,1.2012841701507568,0.0,
0,1077,CCCCCOC(=O)C,-1.8899999856948853,-1.2531875149841984,9,2,5,3,1.0,0.9,0.09999999999999998,0.525,0.474692883171144,1.0,0.5842373946721772,0.8166666666666667,0.48333333333333334,0.7772109508514404,0.24500252306461334,0.4579390287399292,0.31927192211151123,0.5322084426879883,0.0,
0,1080,FC(F)(Cl)C(F)(F)Cl,-2.740000009536743,-2.290986090337947,8,0,0,2,,,,,-0.3310423554409472,,-0.3310423554409472,-0.7724321626955434,0.728810888813495,0.08450588583946228,0.4716317355632782,0.4148719310760498,-0.3303660452365875,-0.3871258497238159,,
0,1081,CC=CC=O,0.31999993324279785,0.6050806341433246,5,1,3,2,1.0,1.0,0.0,0.45666666666666667,0.8720815992723809,1.0,0.5642880936468347,0.8999999999999998,0.49999999999999994,1.0757544040679932,0.030233919620513916,0.4242706596851349,0.6514837741851807,1.045520544052124,0.0,
0,1082,CN(C)C(=O)N(C)C ,0.9399998188018799,-0.48938769007303407,8,3,0,2,,,,,-0.038775097495258336,,0.5591965921592905,0.8466416999071568,0.9176773073877806,0.36909738183021545,0.008604295551776886,0.14081336557865143,0.22828401625156403,0.36049309372901917,,
0,1087,CCN(CC)C(=S)SCC(Cl)=C,-3.390000104904175,-3.6999636432982577,12,1,3,3,1.0,1.0,0.0,0.5,0.017762689846645315,1.0,0.4653824739821072,0.4366197183098591,0.7112676056338026,0.90442955493927,0.37608978152275085,0.6324365139007568,0.2719930410385132,0.5283397436141968,0.0,
0,1088,ClCC,-1.059999942779541,-0.8303563092604471,3,0,1,1,,,,,-1.0,,-1.0,-0.5,1.0,0.033213816583156586,0.1738201528787613,0.163747176527977,-0.130533367395401,-0.1406063437461853,,
0,1091,CC/C=C\C,-2.5399999618530273,-1.2639303181964086,5,0,5,2,,,,,0.8660254037844386,,0.0,0.8999999999999998,0.7,0.6583740711212158,0.3299075961112976,0.43382376432418823,0.2245503067970276,0.3284664750099182,,
0,1092,CNC(=O)ON=C(CSC)C(C)(C)C ,-1.6200000047683716,-1.2775991325673899,14,4,4,4,1.0,1.0,0.0,0.4753125,-0.31215646604268094,1.0,0.05128284799272615,0.37915742793791585,0.844789356984479,1.17561936378479,0.20619355142116547,0.2703903019428253,0.9052290916442871,0.9694257974624634,0.0,
0,1097,CCCCCCCCCCCCCCCCCCCC,-8.17199993133545,-9.422877923419232,20,0,20,5,,,,,,,,0.015384615384615382,-0.30769230769230765,1.9665944576263428,1.610816478729248,1.9367831945419312,0.02981126308441162,0.3557779788970947,,
0,1099,CCC(CC)CO,-1.1699998378753662,-1.166973003353346,7,1,5,2,1.0,0.0,1.0,0.5419999999999999,0.24077170617153842,1.0,0.24077170617153842,1.0,0.7777777777777779,1.0420626401901245,0.28507670760154724,0.8074128031730652,0.23464983701705933,0.7569859027862549,0.0,
0,1101,Cl\C=C/Cl,-1.2999999523162842,-1.1624574884038075,4,0,0,1,,,,,-1.0,,1.0,-1.0,1.0,0.1273161619901657,0.32934069633483887,0.24247011542320251,-0.1151539534330368,-0.20202453434467316,,
0,1103,CC(C)CC(C)O,-0.7999999523162842,-1.0103955229123027,7,1,5,2,1.0,0.0,1.0,0.5239999999999999,-0.07952427724875441,1.0,0.6163131486778467,0.41818181818181815,0.7818181818181817,1.305249810218811,0.22234158217906952,0.5866526365280151,0.7185971736907959,1.082908272743225,0.0,
0,1105,CC(C)(C)CO,-0.40000009536743164,-0.7231182056849472,6,1,4,2,1.0,0.0,1.0,0.46125,0.03225806451612903,1.0,0.03225806451612903,1.0,0.9354838709677421,0.47533535957336426,0.20325279235839844,0.6237943768501282,-0.14845901727676392,0.2720825672149658,0.0,
0,1108,CC=C,-1.0800001621246338,-0.5469930665850589,3,0,3,1,,,,,0.8660254037844387,,0.0,-0.5,0.5,0.05737872049212456,0.08029894530773163,0.09394802898168564,-0.03656930848956108,-0.02292022481560707,,
0,1112,CCCCCCC(C)O,-2.0899999141693115,-2.1516879997682867,9,1,7,3,1.0,0.0,1.0,0.5342857142857143,0.09128709291752768,1.0,0.7302967433402214,0.35,0.09999999999999999,1.1308034658432007,0.7464619874954224,0.9891635179519653,0.14163994789123535,0.3843414783477783,0.0,
0,1118,CC(C)COC(=O)C,-1.2100000381469727,-0.7229913450145076,8,2,4,2,1.0,1.0,0.0,0.456875,0.122720173418454,1.0,0.2699843815205988,0.7590361445783131,0.7349397590361445,1.000329613685608,0.12154339998960495,0.2890976667404175,0.7112319469451904,0.8787862062454224,0.0,
0,1119,CC(C)C(C)(C)C,-4.360000133514404,-2.7422774605075233,7,0,7,2,,,,,-0.828416869579514,,-0.828416869579514,0.9607843137254901,1.0,1.4165018796920776,0.4027893543243408,0.6786943674087524,0.7378075122833252,1.0137125253677368,,
0,1123,FC(F)(F)C(Cl)Br ,-1.7100000381469727,-2.509753329461649,7,0,0,2,,,,,-0.15534712747612348,,-0.15534712747612348,-0.6538461538461539,0.5384615384615384,0.16365189850330353,0.8368086218833923,0.5751426815986633,-0.411490797996521,-0.67315673828125,,
0,1124,CNC(=O)ON=C(SC)C(=O)N(C)C,0.10599994659423828,-0.26483004667171706,14,6,0,4,,,,,-0.21231290082892168,,-0.026818471683653262,0.8370044052863438,0.8281938325991189,0.3388448655605316,0.19486670196056366,0.3315905034542084,0.007254362106323242,0.14397816359996796,,
0,1125,CCSCCSP(=S)(OC)OC,-3.0910000801086426,-3.480012190020922,12,2,1,3,1.0,0.0,1.0,0.55,0.16799513234010718,1.0,0.44190023941636886,0.3943661971830985,0.15492957746478872,0.26166465878486633,0.1824401468038559,0.7171633839607239,-0.45549872517585754,0.07922451198101044,0.0,
0,1126,CCC(C)C,-3.180000066757202,-2.1857904435565274,5,0,5,2,,,,,-0.7254762501100117,,-0.7254762501100117,0.6842105263157895,0.8947368421052632,1.1987683773040771,0.5714650750160217,0.851632297039032,0.34713608026504517,0.6273033022880554,,
1,17,N#Cc1ccccc1,-1.0,-2.5764357585982536,8,1,6,2,1.0,1.0,0.0,0.5191666666666667,-0.2484709336684047,1.0,-0.2484709336684047,0.9024390243902439,0.5609756097560976,0.11841468513011932,0.030311454087495804,0.5045343041419983,-0.3861196041107178,0.08810323476791382,0.0,c1ccccc1
1,23,CCOc1ccc(NC(=O)C)cc1,-2.3499999046325684,-3.056918195994365,13,3,6,4,0.7777777777777778,0.7222222222222222,0.05555555555555558,0.483888888888889,0.718938076474222,0.6111111111111112,0.461575029642983,0.30939226519337015,0.4033149171270718,0.26715466380119324,0.6994153261184692,0.7186771631240845,-0.45152249932289124,-0.432260662317276,0.2222222222222222,c1ccccc1
1,24,CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O,-5.46999979019165,-4.286774799800369,22,8,4,6,0.625,0.5,0.125,0.5128125,0.3944214263435156,0.6875,0.42633992327304876,0.33484419263456094,0.07875354107648724,0.34517139196395874,0.5119907855987549,0.5842629075050354,-0.23909151554107666,-0.16681939363479614,0.375,c1ccccc1
1,30,CCc1ccc(CC)cc1,-3.75,-4.028564184545451,10,0,10,3,,,,,0.15789473684210525,,-0.6668859288553501,0.5642880936468347,0.8947368421052632,0.8424733877182007,0.31803905963897705,0.8451586961746216,-0.0026853084564208984,0.5244343280792236,,c1ccccc1
1,37,CN(C)C(=O)SCCCCOc1ccccc1,-3.927000045776367,-3.4999515841343483,17,3,7,5,0.8571428571428571,0.9047619047619048,-0.04761904761904767,0.5464285714285714,0.3742752310669068,0.7619047619047619,0.09888877342570448,0.8474784747847477,0.4169741697416974,1.5783876180648804,0.6449125409126282,0.6775320172309875,0.9008556008338928,0.9334750771522522,0.14285714285714285,c1ccccc1
1,46,CC(=O)Nc1ccc(Br)cc1,-3.0829999446868896,-3.465296970469108,11,2,5,3,0.9,0.9,0.0,0.46649999999999997,0.5328033627230262,1.0,0.7629970525267462,0.5114208567744899,0.5779816513761469,0.06208278238773346,0.49034664034843445,0.6196914315223694,-0.5576086640357971,-0.4282638430595398,0.1,c1ccccc1
1,55,Cc1ccccc1O,-0.6200001239776611,-1.1411384522360992,8,1,6,2,0.8333333333333334,0.8333333333333334,0.0,0.47666666666666674,0.6595501762613933,1.0,0.6849174907329854,0.7857142857142858,0.7619047619047621,1.3801878690719604,0.2138407677412033,0.4435962438583374,0.936591625213623,1.1663471460342407,0.16666666666666666,c1ccccc1
1,63,Nc1ccc(O)cc1,-0.7999999523162842,-0.7481978063940833,8,2,4,2,1.0,1.0,0.0,0.525625,0.9499679070317291,1.0,0.9242930987335742,0.9512195121951219,0.4878048780487805,1.8478633165359497,0.13284482061862946,0.47295597195625305,1.374907374382019,1.7150185108184814,0.0,c1ccccc1
1,83,Cc1ccc(C)cc1,-2.7699999809265137,-2.482755436502937,8,0,8,2,,,,,0.9999999999999998,,0.3333333333333333,-0.3333333333333333,0.9999999999999998,0.33492186665534973,0.23997549712657928,0.30393433570861816,0.030987530946731567,0.09494636952877045,,c1ccccc1
1,84,CCc1ccccc1CC,-3.2799999713897705,-3.9151990975198565,10,0,10,3,,,,,0.15154704608481648,,-0.6627565645149561,0.5969259026145111,0.7963114677460286,0.8450331687927246,0.1034194752573967,0.8111729621887207,0.033860206604003906,0.7416136860847473,,c1ccccc1
1,90,O=N(=O)c1c(Cl)c(Cl)ccc1,-3.4800000190734863,-4.041372775395123,11,3,3,3,1.0,1.0,0.0,0.4855555555555556,0.17554257089229353,0.6666666666666666,0.6790725768728195,0.6545454545454547,0.5818181818181819,0.9902727603912354,0.35296630859375,0.6864261031150818,0.30384665727615356,0.6373064517974854,0.0,c1ccccc1
1,96,c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1,-5.639999866485596,-6.261456502244107,14,2,2,4,1.0,1.0,0.0,0.51,-0.10874544956540737,1.0,0.0,-0.848284019605057,0.5559250363469171,0.9949144721031189,2.906909465789795,1.3152269124984741,-0.3203124403953552,-1.9119949340820312,0.0,c1ccccc1
1,99,CC(C)c1ccccc1,-3.2699999809265137,-3.3117653305364905,9,0,9,3,,,,,0.30662207033593325,,-0.8083672763401877,0.8974358974358972,0.7264957264957264,1.3239511251449585,0.034343693405389786,0.6857482194900513,0.6382029056549072,1.2896074056625366,,c1ccccc1
1,106,Oc1ccccc1N(=O)=O,-1.7400000095367432,-2.537713461969844,10,4,4,3,1.0,1.0,0.0,0.485,0.8719919340780657,0.5,0.45167927520590456,0.8666666666666665,0.4666666666666666,0.41705918312072754,0.026227746158838272,0.42650675773620605,-0.009447574615478516,0.39083144068717957,0.0,c1ccccc1
1,110,Oc1c(I)cc(C#N)cc1I,-3.609999895095825,-4.386441927441394,11,2,3,3,1.0,1.0,0.0,0.525,-0.09633128873617006,1.0,0.08715688028510625,0.29290694538728496,0.7770135474027586,0.3205605149269104,0.7448228001594543,0.683351457118988,-0.36279094219207764,-0.42426228523254395,0.0,c1ccccc1
1,113,c1ccccc1O,0.0,-0.7465426493161575,7,1,5,2,1.0,1.0,0.0,0.502,0.8164965809277261,1.0,0.8164965809277261,0.44444444444444453,0.33333333333333337,0.8440996408462524,0.1832387000322342,0.39828529953956604,0.4458143413066864,0.6608609557151794,0.0,c1ccccc1
1,117,COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1,-4.432000160217285,-5.218882456370137,21,4,6,6,0.75,0.75,0.0,0.49625,0.5295882556633612,0.75,0.3869310798351978,0.3744708762516718,0.45276872964169385,1.6127897500991821,0.9392114281654358,0.9993738532066345,0.6134158968925476,0.6735783219337463,0.25,c1ccccc1
1,118,CCCCCCc1ccccc1,-5.210000038146973,-5.00782249689245,12,0,12,3,,,,,0.36319888740244566,,-0.7490977052675442,0.9295774647887322,0.76056338028169,1.4898076057434082,0.31301453709602356,0.9134944081306458,0.5763131976127625,1.176793098449707,,c1ccccc1
1,122,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,-5.650000095367432,-5.962177539646985,11,0,1,3,,,,,-0.7572281660192283,,-0.35337314414230653,-0.18348623853211007,0.7172432745256233,0.8671990633010864,1.2894939184188843,1.125009298324585,-0.25781023502349854,-0.42229485511779785,,c1ccccc1
1,123,Oc1cccc(c1)N(=O)=O,-1.0099999904632568,-2.5323650625140055,10,4,4,3,1.0,1.0,0.0,0.47125,0.8719919340780657,0.5,0.3387594564044284,0.6363636363636362,0.6484848484848483,0.5183224678039551,0.12685495615005493,0.46915996074676514,0.04916250705718994,0.39146751165390015,0.0,c1ccccc1
1,132,CCSCc1ccccc1OC(=O)NC ,-2.0899999141693115,-3.487788325286178,15,3,6,4,0.6111111111111112,0.8333333333333334,-0.2222222222222222,0.52,0.03607030461248375,0.7222222222222222,0.09738982245370612,0.7464285714285712,0.35357142857142854,0.8951082825660706,0.41020500659942627,0.6059461832046509,0.2891620993614197,0.4849032759666443,0.3888888888888889,c1ccccc1
1,136,CC(C)(C)c1ccc(O)cc1,-2.4100000858306885,-3.0106281865890856,11,1,9,3,1.0,0.5555555555555556,0.4444444444444444,0.4727777777777778,0.6286854861714549,1.0,-0.02851007831214503,0.5687661139824458,0.5794392523364486,0.5495851039886475,0.25470417737960815,0.632534384727478,-0.08294928073883057,0.2948809266090393,0.0,c1ccccc1
1,138,Clc1cccc(I)c1,-3.549999952316284,-4.2079897031372315,8,0,4,2,,,,,-0.6595501762613933,,0.3805097170738808,0.8333333333333335,0.7380952380952381,0.7703278064727783,0.27164986729621887,0.5575181841850281,0.21280962228775024,0.49867793917655945,,c1ccccc1
1,144,Cc1cccc(C)c1,-2.819999933242798,-2.471805841816682,8,0,8,2,,,,,0.7856742013183861,,0.31426968052735443,0.1358024691358025,0.7777777777777778,0.3363628089427948,0.11209872364997864,0.3489702641963959,-0.012607455253601074,0.22426408529281616,,c1ccccc1
1,151,Oc1cccc(O)c1,0.809999942779541,-0.7792908039529713,8,2,4,2,1.0,1.0,0.0,0.484375,0.9428090415820632,1.0,0.9428090415820632,0.7777777777777778,0.7777777777777778,1.6502642631530762,0.28237414360046387,0.4032313823699951,1.247032880783081,1.3678901195526123,0.0,c1ccccc1
1,158,COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl,-6.619999885559082,-5.5336032142590845,16,3,2,4,0.6666666666666666,1.0,-0.33333333333333337,0.49916666666666665,0.36659365799768734,0.6666666666666666,0.5543250876981161,0.02949852507374631,0.5693215339233038,1.1789435148239136,1.3021608591079712,0.9485464692115784,0.2303970456123352,-0.12321734428405762,0.3333333333333333,c1ccccc1
1,159,Cc1ccc(Cl)cc1,-3.0799999237060547,-3.4083538225558727,8,0,6,2,,,,,0.41079693277047746,,0.6675450157520258,0.8780487804878049,0.975609756097561,0.2951807677745819,0.2609333097934723,0.4726727306842804,-0.1774919629096985,0.03424745798110962,,c1ccccc1
1,163,CCCCOC(=O)c1ccc(N)cc1,-3.0820000171661377,-3.39244303440479,14,3,8,4,0.875,0.7916666666666666,0.08333333333333337,0.5447916666666666,0.3646860984514054,0.7916666666666666,0.163145702742224,0.6108052224006886,0.23620309050772628,0.6433501839637756,0.49729979038238525,0.5612939596176147,0.08205622434616089,0.14605039358139038,0.125,c1ccccc1
1,169,CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,-6.124000072479248,-5.053757587277123,23,7,7,6,0.6530612244897959,0.7346938775510204,-0.08163265306122458,0.5104081632653061,0.22061887042932538,0.7346938775510204,0.13837839927551776,-0.07390873925126071,0.38163771712158806,0.4238763749599457,0.9010977149009705,0.7453749179840088,-0.3214985430240631,-0.4772213399410248,0.3469387755102041,c1ccccc1
1,170,Clc1ccc(Cl)c(Cl)c1Cl,-4.570000171661377,-5.31045169948895,10,0,2,3,,,,,-0.6266083599903658,,0.10508138749854674,0.19195138433151043,0.7815421611550815,0.8676795363426208,0.8710000514984131,1.0226554870605469,-0.15497595071792603,-0.0033205151557922363,,c1ccccc1
1,184,CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,-5.751999855041504,-6.007095471637035,17,2,4,5,0.25,0.5,-0.25,0.5125,0.3282000304952002,0.5,0.531782756178313,0.3789087162222046,0.12385042180725782,1.4382818937301636,0.6778753399848938,1.1754144430160522,0.26286745071411133,0.7604065537452698,0.75,c1ccccc1
1,187,Clc1cc(Cl)c(Cl)c(Cl)c1,-4.630000114440918,-5.358721772709023,10,0,2,3,,,,,-0.6266083599903658,,0.10443472666506097,0.2147239263803681,0.849234789286624,0.8782131671905518,0.9456231594085693,1.0378618240356445,-0.15964865684509277,-0.06740999221801758,,c1ccccc1
1,189,Nc1ccccc1O,-0.7200000286102295,-1.1359239197879376,8,2,4,2,1.0,1.0,0.0,0.52125,0.938590635448906,1.0,0.9132233209773138,0.6428571428571429,0.11904761904761905,1.5381139516830444,0.3391939103603363,0.4813811779022217,1.0567327737808228,1.1989200115203857,0.0,c1ccccc1
1,191,COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C ,-1.6009999513626099,-3.50532568415443,20,5,8,5,0.675,0.9,-0.22499999999999998,0.5307499999999999,0.06573558688526603,0.65,-0.04155698021482334,0.4015037593984962,0.3732130477135059,0.5666477680206299,1.5895756483078003,0.621283769607544,-0.05463600158691406,-1.0229278802871704,0.325,c1ccccc1
1,192,CNC(=O)Oc1ccccc1OC(C)C,-2.049999952316284,-3.0243033312059255,15,4,6,4,0.5833333333333334,0.75,-0.16666666666666663,0.5220833333333335,0.23530577699245467,0.5,0.240520486631135,0.6553270307453067,0.38709677419354843,1.1086888313293457,0.5684863328933716,0.49495917558670044,0.6137296557426453,0.5402024984359741,0.4166666666666667,c1ccccc1
1,198,Cc1ccccc1Cl,-3.5199999809265137,-3.2696578248450683,8,0,6,2,,,,,0.2790404591875126,,0.6595501762613933,0.880952380952381,0.7619047619047621,0.31332775950431824,0.14240209758281708,0.47564244270324707,-0.16231468319892883,0.17092566192150116,,c1ccccc1
1,203,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,-4.861999988555908,-5.04823125300332,19,5,8,5,0.65,0.75,-0.09999999999999998,0.4745,0.13339843447954633,0.65,0.032001529788704734,0.32672834519370764,0.47312775330396484,1.4291199445724487,1.0148255825042725,0.9523780941963196,0.47674185037612915,0.41429436206817627,0.35,c1ccccc1
1,208,Fc1ccccc1,-1.7999999523162842,-2.8288037223309477,7,0,5,2,,,,,-0.8164965809277261,,-0.13483997249264842,0.954168596442846,0.33333333333333337,1.126549482345581,0.11579478532075882,0.49273550510406494,0.6338139772415161,1.0107547044754028,,c1ccccc1
1,212,Cc1cc(C)c(C)c(C)c1C,-4.0,-3.570710499830997,11,0,11,3,,,,,0.9045340337332909,,0.7589709258986453,-0.5504645070638289,0.6834934296042543,0.25359129905700684,0.9180870056152344,0.5691608786582947,-0.31556957960128784,-0.6644957065582275,,c1ccccc1
1,218,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,-5.736000061035156,-5.487461704547332,18,2,6,5,0.6666666666666666,0.6666666666666666,0.0,0.49166666666666664,0.6534574927216767,1.0,0.5981328168203207,0.4356846473029047,0.4294605809128631,1.7346774339675903,0.6511796116828918,0.9302938580513,0.8043835759162903,1.0834977626800537,0.3333333333333333,c1ccccc1
1,221,Cc1ccc(cc1N(=O)=O)N(=O)=O,-2.819999933242798,-3.3846460196320156,13,6,5,4,0.8666666666666667,0.9333333333333333,-0.06666666666666665,0.5053333333333333,0.7417603469297734,0.7333333333333333,0.528223277359081,-0.027472527472527472,0.7472527472527472,0.4984489977359772,0.7272520065307617,0.5282121896743774,-0.02976319193840027,-0.22880300879478455,0.13333333333333333,c1ccccc1
1,223,CNC(=O)Oc1cccc(N=CN(C)C)c1,-2.3399999141693115,-2.9703541462495733,16,5,4,4,0.8,1.0,-0.19999999999999996,0.48124999999999996,0.11756590234097418,0.6,0.3437686511489245,0.7201767304860088,0.37260677466863035,1.191662073135376,0.8059122562408447,0.5671642422676086,0.6244978308677673,0.38574981689453125,0.2,c1ccccc1
1,229,COP(=S)(OC)Oc1ccc(SC)c(C)c1,-4.570000171661377,-4.329805081365151,16,3,5,4,0.5333333333333333,0.9333333333333333,-0.4,0.45166666666666677,0.6478960466336682,0.5333333333333333,0.5055664803251279,0.21238938053097345,0.6076696165191738,1.1944600343704224,0.7085254788398743,0.7047157883644104,0.48974424600601196,0.4859345555305481,0.4666666666666667,c1ccccc1
1,236,NC(=S)Nc1ccccc1,-1.7699999809265137,-2.94042809689963,10,2,5,3,1.0,1.0,0.0,0.4774999999999999,0.46182830342991416,0.7,0.5901133873454374,0.7033672033257948,0.3128834355828221,0.12069147080183029,0.16945213079452515,0.7057404518127441,-0.5850489735603333,-0.048760659992694855,0.0,c1ccccc1
1,239,Oc1ccc(Cl)cc1,-0.7000000476837158,-2.7784521071104504,8,1,4,2,1.0,1.0,0.0,0.4775,0.41079693277047746,1.0,0.9242930987335742,0.9512195121951219,0.9512195121951219,0.24881835281848907,0.273294061422348,0.5605485439300537,-0.31173020601272583,-0.024475708603858948,0.0,c1ccccc1
1,241,Cc1cccc(N)c1,-0.8500001430511475,-1.5484863522951433,8,1,6,2,1.0,0.8333333333333334,0.16666666666666663,0.49666666666666665,0.8751723492699257,1.0,0.5961318900824132,0.5000000000000001,0.09523809523809526,1.3190720081329346,0.04370073601603508,0.4702701270580292,0.848801851272583,1.2753713130950928,0.0,c1ccccc1
1,246,CCOC(=O)c1ccc(N)cc1,-2.615999937057495,-2.7996839645268623,12,3,6,3,0.9444444444444444,0.8333333333333334,0.11111111111111105,0.5083333333333333,0.37146647810534805,0.7222222222222222,0.2428819279919583,0.6478873239436619,0.23943661971830982,0.4115801751613617,0.3460080325603485,0.5249391794204712,-0.1133590042591095,0.06557214260101318,0.05555555555555555,c1ccccc1
1,247,Clc1ccc(Cl)c(Cl)c1,-3.5899999141693115,-4.706806081090949,9,0,3,3,,,,,-0.47434164902525694,,0.47434164902525694,0.5166666666666667,0.8833333333333333,0.8681074380874634,0.5503805875778198,0.9297124743461609,-0.06160503625869751,0.31772685050964355,,c1ccccc1
1,249,Oc1ccccc1O,0.6200001239776611,-1.198663852034107,8,2,4,2,1.0,1.0,0.0,0.51,0.9258200997725514,1.0,0.9370425713316364,0.5975609756097562,0.7682926829268294,1.3996307849884033,0.3659396171569824,0.44284382462501526,0.9567869901657104,1.033691167831421,0.0,c1ccccc1
1,252,Cc1ccccc1Br,-2.2300000190734863,-3.339460285725518,8,0,6,2,,,,,0.2790404591875126,,0.6849174907329854,0.9285714285714287,0.7619047619047621,0.4046917259693146,0.15281982719898224,0.5278043746948242,-0.12311264872550964,0.25187188386917114,,c1ccccc1
1,257,CCNc1ccccc1,-1.7000000476837158,-1.9173610848412566,9,1,6,3,0.8333333333333334,0.8333333333333334,0.0,0.495,0.8469286484664575,1.0,0.4234643242332288,0.728813559322034,0.6271186440677966,0.07184858620166779,0.021290047094225883,0.5061891078948975,-0.43434053659439087,0.05055853724479675,0.16666666666666666,c1ccccc1
1,264,CN(C)C(=O)Nc1ccc(Cl)cc1,-2.890000104904175,-3.3505242258548,13,3,4,4,1.0,1.0,0.0,0.5025,0.15407129604041694,1.0,0.40058536970508407,0.37396121883656513,0.6620498614958449,0.04902234673500061,0.836062490940094,0.6875630021095276,-0.6385406255722046,-0.787040114402771,0.0,c1ccccc1
1,268,Brc1cc(Br)c(Br)cc1Br,-6.980000019073486,-5.528713520646695,10,0,2,3,,,,,-0.6285393610547089,,0.10850512783615458,0.12948306723070735,0.9269887981412636,1.0382219552993774,0.8537418842315674,1.0994925498962402,-0.06127059459686279,0.18448007106781006,,c1ccccc1
1,271,COc1ccc(Cl)cc1,-2.7799999713897705,-3.389190096673735,9,1,4,3,1.0,1.0,0.0,0.50125,0.43886672938755356,1.0,0.8915184769847426,0.47257804643263923,0.864406779661017,0.7367648482322693,0.42794960737228394,0.6855790615081787,0.051185786724090576,0.30881524085998535,0.0,c1ccccc1
1,274,COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1,-4.039999961853027,-4.253541016536163,17,6,5,5,0.6333333333333333,0.9333333333333333,-0.30000000000000004,0.5033333333333334,0.49291669522385184,0.6666666666666666,0.44608960917758594,0.01474201474201474,0.705159705159705,0.9165995717048645,0.971328616142273,0.7613633871078491,0.15523618459701538,-0.05472904443740845,0.36666666666666664,c1ccccc1
1,280,NC(=O)c1ccccc1O,-1.820000171661377,-2.0517749679326687,10,3,5,3,1.0,1.0,0.0,0.47266666666666673,0.5440156975482284,1.0,0.45647294162092733,0.5030303030303029,0.4424242424242424,1.2207497358322144,0.004841483663767576,0.4844261407852173,0.7363235950469971,1.2159082889556885,0.0,c1ccccc1
1,281,Cc1ccccc1N(=O)=O,-2.3299999237060547,-2.89676134442617,10,3,6,3,0.7777777777777778,0.9444444444444444,-0.16666666666666663,0.48055555555555557,0.5834190638076266,0.4444444444444444,0.18192637473571155,0.43030303030303024,0.6969696969696969,0.36644861102104187,0.26479217410087585,0.48698917031288147,-0.1205405592918396,0.10165643692016602,0.2222222222222222,c1ccccc1
1,283,CCc1ccccc1C,-3.2100000381469727,-3.0924469683493503,9,0,9,3,,,,,0.3410049906815511,,-0.3060301198424177,0.6,0.7833333333333333,0.28488487005233765,0.043418604880571365,0.5770841836929321,-0.2921993136405945,0.24146626889705658,,c1ccccc1
1,290,CCCCOC(=O)c1ccccc1C(=O)OCCCC ,-4.400000095367432,-4.754662772448107,20,4,12,5,0.75,0.8333333333333334,-0.08333333333333337,0.4740625,-0.061429511683395124,0.75,-0.3811507420077141,0.6112580715762856,0.018882175226586105,0.044905707240104675,0.6549168825149536,0.8285467624664307,-0.7836410403251648,-0.6100111603736877,0.25,c1ccccc1
1,291,COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl ,-4.019999980926514,-4.755694869083506,13,2,0,4,,,,,0.031173984319427483,,0.20688189593801878,-0.05234159779614325,0.3438792799254559,0.296812504529953,1.743984580039978,0.8956499695777893,-0.5988374948501587,-1.4471720457077026,,c1ccccc1
1,295,COc1ccc(cc1)N(=O)=O,-2.4100000858306885,-2.930882832648461,11,4,4,3,1.0,1.0,0.0,0.505,0.8713879587599749,0.5,0.5293916093541783,0.47706422018348627,0.6972477064220184,0.27532336115837097,0.3768613040447235,0.4691753685474396,-0.1938520073890686,-0.10153794288635254,0.0,c1ccccc1
1,302,Nc1ccc(cc1)S(N)(=O)=O,-1.3399999141693115,-2.070848996469059,11,4,4,3,1.0,1.0,0.0,0.495625,0.8874804485367321,0.75,0.4930446936315178,0.47465437788018433,0.6682027649769584,0.4243444800376892,0.1528499722480774,0.38726332783699036,0.03708115220069885,0.2714945077896118,0.0,c1ccccc1
1,303,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O,-6.489999771118164,-5.064981366582703,22,7,10,6,0.5142857142857142,0.5857142857142857,-0.07142857142857151,0.47907142857142865,0.30740639055404695,0.8571428571428571,0.5738539742771571,0.2723404364907376,-0.21225879682179347,0.43801364302635193,1.0040498971939087,0.9858132004737854,-0.5477995872497559,-0.5660362243652344,0.4857142857142857,c1ccccc1
1,305,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,-4.193999767303467,-5.017091811095839,22,5,10,6,0.5,0.54,-0.040000000000000036,0.49529999999999996,0.13341422874939243,0.64,-0.023375997344979013,0.5613340870548332,0.285472018089316,2.109898805618286,0.6479570269584656,0.8711841106414795,1.2387146949768066,1.4619417190551758,0.5,c1ccccc1
1,306,Clc1cccc(Cl)c1Cl,-4.0,-4.62482107745151,9,0,3,3,,,,,-0.48038446141526137,,0.48038446141526137,0.5384615384615383,0.846153846153846,0.8637890815734863,0.4499601721763611,0.9177689552307129,-0.05397987365722656,0.41382890939712524,,c1ccccc1
1,308,O=N(=O)c1cc(Cl)c(Cl)cc1,-3.200000047683716,-4.1180955800181085,11,3,3,3,1.0,1.0,0.0,0.5277777777777777,0.18940119491010615,1.0,0.7899415690153208,0.4909090909090909,0.7545454545454545,0.20206400752067566,0.4677448272705078,0.5463541746139526,-0.344290167093277,-0.26568081974983215,0.0,c1ccccc1
1,311,CCOc1ccc(NC(N)=O)cc1,-2.1700000762939453,-2.8626380228743296,13,4,5,4,0.9,0.8,0.09999999999999998,0.48325,0.43019445135161594,0.7,0.35756421930523924,0.5027624309392266,0.4033149171270718,0.418442964553833,0.6603955626487732,0.6034246683120728,-0.18498170375823975,-0.24195259809494019,0.1,c1ccccc1
1,315,COc1ccc(C=CC)cc1,-3.130000114440918,-3.0212845164484796,11,1,8,3,0.875,0.625,0.25,0.555625,0.6823622013821213,0.875,0.5141085078906393,0.4862385321100918,0.4036697247706422,0.028620513156056404,0.171052485704422,0.5044251084327698,-0.4758045971393585,-0.14243197441101074,0.125,c1ccccc1
1,325,CC(C)c1ccc(NC(=O)N(C)C)cc1,-3.5360000133514404,-3.2811874306799793,15,3,8,4,0.7916666666666666,0.625,0.16666666666666663,0.4975,0.16667104267041327,1.0,0.23168189289513397,0.17610070000974173,0.46402877697841727,0.6795399188995361,0.6547672152519226,0.7155029773712158,-0.03596305847167969,0.024772703647613525,0.20833333333333334,c1ccccc1
1,329,Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O,-3.2200000286102295,-3.7249596506285,16,9,4,4,0.8333333333333334,0.9166666666666666,-0.08333333333333326,0.49,0.608965166839188,0.8333333333333334,0.5723356831195376,-0.42222222222222217,0.5733333333333334,0.6816401481628418,0.778485119342804,0.441987007856369,0.23965314030647278,-0.09684497117996216,0.16666666666666666,c1ccccc1
1,330,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,-4.199999809265137,-3.887101488840835,23,5,9,6,0.8222222222222222,0.7333333333333333,0.0888888888888889,0.4743333333333334,0.7555101862359261,0.6,0.5231379958470076,0.6333333333333334,0.39651741293532344,0.3404289186000824,0.9016332030296326,0.8353123664855957,-0.4948834478855133,-0.5612043142318726,0.17777777777777778,c1ccccc1
1,333,CC(C)c1ccccc1C,-3.759999990463257,-3.7879191750140695,10,0,10,3,,,,,0.33458635842636847,,-0.2714568568364877,0.5609756097560976,0.7439024390243902,0.6185278296470642,0.11305395513772964,0.7697079181671143,-0.15118008852005005,0.5054738521575928,,c1ccccc1
1,334,Nc1cccc(Cl)c1,-1.3700000047683716,-2.8698688104206176,8,1,4,2,1.0,1.0,0.0,0.5225,0.3805097170738808,1.0,0.9132233209773138,0.9761904761904763,0.2142857142857143,0.3271454870700836,0.18934592604637146,0.6051223874092102,-0.2779769003391266,0.13779956102371216,0.0,c1ccccc1
1,338,CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,-3.430000066757202,-3.7430964403584164,16,3,5,4,1.0,1.0,0.0,0.48033333333333317,-0.12388404671896844,0.9333333333333333,-0.028358998646510845,-0.14962962962962964,0.8162962962962963,0.8263407349586487,0.5907152891159058,0.40647080540657043,0.41986992955207825,0.23562544584274292,0.0,c1ccccc1
1,342,Cc1cccc(O)c1,-0.6800000667572021,-1.0320656649940618,8,1,6,2,0.8333333333333334,0.8333333333333334,0.0,0.48166666666666663,0.8498050347983337,1.0,0.6849174907329854,0.9047619047619048,0.6666666666666669,1.5186402797698975,0.11318432539701462,0.41461166739463806,1.104028582572937,1.4054559469223022,0.16666666666666666,c1ccccc1
1,345,O=N(=O)c1ccc(cc1)N(=O)=O,-3.390000104904175,-3.1333438654281065,12,6,4,3,1.0,1.0,0.0,0.47979166666666656,0.7888467083796337,0.6666666666666666,0.3873914687653177,0.29304029304029305,0.8722685829791651,0.4797896444797516,0.44617417454719543,0.39800533652305603,0.08178430795669556,0.03361546993255615,0.0,c1ccccc1
1,348,CN(C)C(=O)Nc1ccccc1,-1.600000023841858,-1.9874479155051963,12,3,5,3,1.0,1.0,0.0,0.5219999999999999,0.18623187738446825,0.3333333333333333,-0.17892866650664596,0.7385159010600707,0.6466431095406361,0.5675906538963318,0.007903958670794964,0.5631563067436218,0.004434347152709961,0.5596867203712463,0.0,c1ccccc1
1,355,ClCc1ccccc1,-2.390000104904175,-2.7856492496644463,8,0,6,2,,,,,-0.303686696705828,,-0.607373393411656,0.7317073170731708,0.6097560975609757,0.4377681314945221,0.12707217037677765,0.418107807636261,0.01966032385826111,0.31069594621658325,,c1ccccc1
1,357,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,-3.9240000247955322,-4.365151946688147,15,4,3,4,1.0,1.0,0.0,0.4958333333333333,0.017937400083354378,0.8333333333333334,0.39641654184213176,-0.04642857142857142,0.6285714285714286,0.5965450406074524,0.4029028117656708,0.7474537491798401,-0.1509087085723877,0.19364222884178162,0.0,c1ccccc1
1,361,CC(=O)Nc1ccc(F)cc1,-1.7799999713897705,-3.167858331234435,11,2,5,3,0.9,0.9,0.0,0.5095000000000001,0.43932908856109176,0.9,0.41128680631251147,0.3486238532110092,0.5963302752293578,0.2573801577091217,0.4785088002681732,0.5119746327400208,-0.25459447503089905,-0.2211286425590515,0.1,c1ccccc1
1,362,CCc1cccc(CC)c1N(COC)C(=O)CCl ,-3.259999990463257,-4.383966796747083,18,3,9,5,0.7407407407407407,0.7777777777777778,-0.03703703703703709,0.4962962962962962,0.16016746782211363,0.6666666666666666,0.06448300652578602,0.27461139896373055,0.4321243523316062,0.4055452346801758,0.7508953213691711,0.859714686870575,-0.45416945219039917,-0.34535008668899536,0.25925925925925924,c1ccccc1
1,366,Clc1ccc(cc1)N(=O)=O,-2.9200000762939453,-3.475993090369841,10,3,4,3,1.0,1.0,0.0,0.50125,0.4607535579115988,0.6666666666666666,0.6564160277096749,0.49693251533742344,0.9263803680981596,0.08573755621910095,0.49883943796157837,0.5752542018890381,-0.48951664566993713,-0.4131018817424774,0.0,c1ccccc1
1,368,Clc1ccccc1N(=O)=O,-2.549999952316284,-3.390216761221579,10,3,4,3,1.0,1.0,0.0,0.4908333333333333,0.45795259847265324,0.6666666666666666,0.6524256197418621,0.6969696969696969,0.5515151515151515,0.427726149559021,0.34158045053482056,0.5357232093811035,-0.10799705982208252,0.08614569902420044,0.0,c1ccccc1
1,369,CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-4.769999980926514,-4.877605852052388,17,3,6,5,0.6666666666666666,0.7777777777777778,-0.11111111111111116,0.5161111111111112,0.22085641149864974,1.0,0.4244391371817626,0.3995098039215687,0.15441176470588236,0.2541787624359131,0.652096152305603,0.9223787784576416,-0.6682000160217285,-0.39791738986968994,0.3333333333333333,c1ccccc1
1,371,O=N(=O)c1ccccc1,-1.7999999523162842,-2.595468061912114,9,3,5,3,1.0,1.0,0.0,0.5446666666666666,0.8604474415627218,0.3333333333333333,0.0740169842204492,0.864406779661017,0.711864406779661,0.7146714925765991,0.18797710537910461,0.601606011390686,0.11306548118591309,0.5266944169998169,0.0,c1ccccc1
1,372,Ic1ccccc1,-3.009999990463257,-3.3624236210499996,7,0,5,2,,,,,-0.8164965809277261,,0.13608276348795437,1.0,0.33333333333333337,1.626572847366333,0.17109228670597076,0.581652820110321,1.0449199676513672,1.4554805755615234,,c1ccccc1
1,374,COc1ccccc1OCC(O)COC(N)=O,-0.9849998950958252,-2.4793705669453967,17,6,4,5,1.0,1.0,0.0,0.46916666666666673,0.5436767015683317,0.5833333333333334,0.424786124459995,0.6711656441717792,0.4306748466257669,0.42638149857521057,1.0130537748336792,0.5528480410575867,-0.1264665424823761,-0.586672306060791,0.0,c1ccccc1
1,375,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC ,-4.190000057220459,-5.209659858119719,21,3,12,6,0.6944444444444444,0.6666666666666666,0.02777777777777779,0.49819444444444444,0.013128181982576087,0.7222222222222222,-0.13653309261879132,0.31109666469825803,0.22771637871060846,0.4589592218399048,1.2663131952285767,1.04020357131958,-0.5812443494796753,-0.8073539733886719,0.3055555555555556,c1ccccc1
1,376,Oc1cccc(Cl)c1Cl,-1.2999999523162842,-3.3736347707520147,9,1,3,3,1.0,1.0,0.0,0.4799999999999999,0.1538967528127731,1.0,0.7181848464596079,0.7333333333333334,0.8166666666666667,0.087084099650383,0.3582752048969269,0.5457201600074768,-0.4586360454559326,-0.2711911201477051,0.0,c1ccccc1
1,378,CCC(=O)Nc1ccc(Cl)c(Cl)c1,-3.0,-4.3340009615946125,13,2,5,4,0.8,0.8,0.0,0.4809999999999999,0.3245645341911865,1.0,0.7628653581416777,0.4505494505494505,0.43956043956043955,0.17411604523658752,0.6109694242477417,0.766258180141449,-0.5921421051025391,-0.4368533790111542,0.2,c1ccccc1
1,385,Cc1ccc(N)cc1,-1.2100000381469727,-1.5472639967931405,8,1,6,2,1.0,0.8333333333333334,0.16666666666666663,0.4866666666666667,0.9499679070317291,1.0,0.6932198240501807,0.4878048780487805,0.29268292682926833,1.3144630193710327,0.1352817863225937,0.5013593435287476,0.8131036758422852,1.1791812181472778,0.0,c1ccccc1
1,387,c1ccccc1(OC(=O)NC),-1.8029999732971191,-2.040690317969584,11,3,5,3,0.6666666666666666,1.0,-0.33333333333333337,0.5166666666666667,0.08620436566990362,0.6666666666666666,0.17240873133980725,0.7798165137614679,0.6146788990825689,1.0560652017593384,0.0014738610479980707,0.532658576965332,0.5234066247940063,1.0545912981033325,0.3333333333333333,c1ccccc1
1,391,Cc1cccc(C)c1C,-3.200000047683716,-2.72153805481618,9,0,9,3,,,,,0.6938886664887108,,0.48038446141526137,0.19658119658119655,0.846153846153846,0.3028472065925598,0.16143476963043213,0.49922579526901245,-0.19637858867645264,0.14141243696212769,,c1ccccc1
1,392,CNC(=O)Oc1ccc(N(C)C)c(C)c1,-2.359999895095825,-2.6389592561059145,15,4,5,4,0.65,1.0,-0.35,0.506,0.19802373258625494,0.7,0.4140496226803512,0.4347048300536673,0.5992844364937387,0.39976656436920166,1.0637613534927368,0.516474723815918,-0.11670815944671631,-0.6639947891235352,0.35,c1ccccc1
1,396,Oc1c(Br)cc(C#N)cc1Br ,-3.3299999237060547,-4.254958248179191,11,2,3,3,1.0,1.0,0.0,0.5083333333333333,0.21559859859999966,1.0,0.37071811786827175,0.20501192141019234,0.7077625570776256,0.17188537120819092,0.7971192598342896,0.6450595855712891,-0.47317421436309814,-0.6252338886260986,0.0,c1ccccc1
1,402,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,-4.28000020980835,-5.239961128917505,12,1,0,3,,,,,-0.31836001372131695,,-0.3200609698014488,-0.3142857142857142,0.5444874336011293,0.18240487575531006,1.5442878007888794,0.7766426801681519,-0.5942378044128418,-1.3618829250335693,,c1ccccc1
1,406,NC(=O)NCc1ccccc1 ,-0.9500000476837158,-1.0792233824851152,11,3,6,3,1.0,1.0,0.0,0.49583333333333335,0.038313051408846055,1.0,-0.07645095721079946,0.6590406271213911,0.47706422018348627,0.8334650993347168,0.1643991321325302,0.4929391145706177,0.3405259847640991,0.6690659523010254,0.0,c1ccccc1
1,407,CN(C)C(=O)Nc1ccc(C)c(Cl)c1,-3.4830000400543213,-3.5788176189020513,14,3,5,4,0.8666666666666667,0.9333333333333333,-0.06666666666666665,0.509,0.20354181555732473,0.8666666666666667,0.37610987657331746,0.05726872246696035,0.6651982378854626,0.08577564358711243,1.0041190385818481,0.6862326860427856,-0.6004570722579956,-0.9183434247970581,0.13333333333333333,c1ccccc1
1,408,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-3.5920000076293945,-4.284541532804432,15,4,3,4,1.0,1.0,0.0,0.5041666666666668,0.010781884401999162,0.8333333333333334,0.3504112430649728,-0.075,0.6285714285714286,0.5040650963783264,0.4506727159023285,0.7652591466903687,-0.26119405031204224,0.053392380475997925,0.0,c1ccccc1
1,410,CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl ,-2.1540000438690186,-2.602366745205525,21,6,5,6,1.0,1.0,0.0,0.4985,0.4031388330536355,1.0,0.49787972574857414,-0.045572916666666664,0.7369791666666665,1.4816725254058838,2.2710483074188232,0.7669844627380371,0.7146880626678467,-0.7893757820129395,0.0,c1ccccc1
1,413,Oc1ccc(cc1)N(=O)=O,-0.7400000095367432,-2.5213648475618498,10,4,4,3,1.0,1.0,0.0,0.5109375,0.8773252678042771,0.5,0.34083139900310044,0.5950920245398773,0.7668711656441718,0.511370062828064,0.1882203370332718,0.43340998888015747,0.0779600739479065,0.32314974069595337,0.0,c1ccccc1
1,416,Nc1ccccc1N(=O)=O,-1.9600000381469727,-2.546356965736381,10,4,4,3,0.8125,1.0,-0.1875,0.471875,0.7552549120493609,0.5,0.4531529472296166,0.8060606060606059,0.01818181818181818,0.2503121793270111,0.16660387814044952,0.37239181995391846,-0.12207964062690735,0.08370830118656158,0.1875,c1ccccc1
1,419,Cc1c(cccc1N(=O)=O)N(=O)=O,-3.0,-3.3362914095493728,13,6,5,4,0.6666666666666666,0.9333333333333333,-0.2666666666666667,0.49449999999999994,0.43569630272691795,0.4666666666666667,0.24896931584395315,0.565459610027855,0.6434540389972145,0.10990117490291595,0.5728839635848999,0.5274538993835449,-0.4175527095794678,-0.46298277378082275,0.3333333333333333,c1ccccc1
1,423,c1(Br)c(Br)cc(Br)cc1,-4.5,-4.8403398301963065,9,0,3,3,,,,,-0.47434164902525694,,0.47434164902525694,0.4666666666666666,0.8166666666666667,1.0074822902679443,0.5351097583770752,0.9918015003204346,0.015680789947509766,0.47237253189086914,,c1ccccc1
1,426,c1(O)c(C)ccc(C(C)C)c1,-2.0799999237060547,-2.8189294772772455,11,1,9,3,0.8888888888888888,0.6666666666666666,0.2222222222222222,0.5477777777777778,0.6744098608681053,1.0,0.17553133365060275,0.680365296803653,0.4794520547945206,1.2250280380249023,0.4050113260746002,0.6871127486228943,0.5379152894020081,0.8200167417526245,0.1111111111111111,c1ccccc1
1,433,CN(C)C=Nc1ccc(Cl)cc1C,-2.859999895095825,-3.824877197505798,13,2,5,4,0.8,0.9,-0.09999999999999998,0.5175,0.46261097773233123,0.5,0.8005663027822978,0.2506887052341598,0.5261707988980716,1.2641093730926514,0.8774145841598511,0.7559496164321899,0.5081597566604614,0.3866947889328003,0.2,c1ccccc1
1,440,Nc1ccc(cc1)N(=O)=O,-2.369999885559082,-2.567224805385531,10,4,4,3,1.0,1.0,0.0,0.5175,0.9308459577399364,0.5,0.4559245507297648,0.6196319018404908,0.3006134969325153,0.8205813765525818,0.24710144102573395,0.4692384600639343,0.35134291648864746,0.573479950428009,0.0,c1ccccc1
1,443,Clc1ccccc1,-2.380000114440918,-3.1551662586628115,7,0,5,2,,,,,-0.13608276348795437,,0.7711356597650746,0.9629629629629631,0.33333333333333337,1.4289597272872925,0.17783288657665253,0.5130710601806641,0.9158886671066284,1.2511268854141235,,c1ccccc1
1,445,Brc1ccc(I)cc1,-4.559999942779541,-4.267018840572577,8,0,4,2,,,,,-0.6675450157520258,,0.38512212447232264,0.8536585365853658,0.975609756097561,0.8300950527191162,0.33439901471138,0.6327303051948547,0.19736474752426147,0.4956960380077362,,c1ccccc1
1,447,CCCCCc1ccccc1,-4.639999866485596,-4.529665705931254,11,0,11,3,,,,,0.35377525213021505,,-0.7566859559451822,0.908256880733945,0.7522935779816515,1.5889601707458496,0.2289225459098816,0.8950856924057007,0.6938744783401489,1.3600375652313232,,c1ccccc1
1,457,Oc1ccc(Cl)c(Cl)c1,-1.2500001192092896,-3.463153536621107,9,1,3,3,1.0,1.0,0.0,0.48,0.1538967528127731,1.0,0.7181848464596079,0.7166666666666667,0.8833333333333333,0.12559305131435394,0.4813286364078522,0.6291530728340149,-0.5035600066184998,-0.3557355999946594,0.0,c1ccccc1
1,461,CCN(CC)c1ccccc1,-3.0299999713897705,-2.981080006829668,11,1,7,3,0.7142857142857143,0.7142857142857143,0.0,0.44214285714285717,0.7833494518006401,0.2857142857142857,-0.2508654665120749,0.8036972934368553,0.5555555555555555,0.8968852162361145,0.14908641576766968,0.4604223370552063,0.4364628791809082,0.7477988004684448,0.2857142857142857,c1ccccc1
1,462,Fc1cccc(F)c1,-2.0,-3.4749264999784697,8,0,4,2,,,,,-0.9428090415820632,,-0.9428090415820632,-0.18518518518518517,0.7777777777777778,0.12555746734142303,0.25082704424858093,0.3861217796802521,-0.26056432723999023,-0.1252695769071579,,c1ccccc1
1,464,CC(C)(C)Cc1ccccc1,-4.150000095367432,-4.529780594583037,11,0,11,3,,,,,0.4003860429715885,,-0.9525793444156804,0.8279159320758221,0.7663551401869159,1.316362977027893,0.35683977603912354,0.8350093364715576,0.48135364055633545,0.9595232009887695,,c1ccccc1
1,466,Clc1ccccc1I,-3.5399999618530273,-4.094497233658479,8,0,4,2,,,,,-0.6595501762613933,,0.15220388682955233,0.7380952380952381,0.7619047619047621,0.7670920491218567,0.20629587769508362,0.5420782566070557,0.22501379251480103,0.5607961416244507,,c1ccccc1
1,469,Cc1cccc(C)c1O,-1.2899999618530273,-1.6207244254329445,9,1,7,3,0.7142857142857143,0.7142857142857143,0.0,0.46142857142857147,0.6753816335059705,1.0,0.7273340668525835,0.8119658119658117,0.8119658119658117,0.7537601590156555,0.0009101462201215327,0.5930715799331665,0.160688579082489,0.7528499960899353,0.2857142857142857,c1ccccc1
1,473,COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O,-4.309999942779541,-4.486831794331575,17,6,3,5,0.8333333333333334,1.0,-0.16666666666666663,0.5152777777777778,0.4584125265581822,0.6666666666666666,0.43746356701116856,0.19410319410319407,0.6609336609336609,1.1486921310424805,1.0669039487838745,0.8004727363586426,0.3482193946838379,0.08178818225860596,0.16666666666666666,c1ccccc1
1,480,CCc1cccc(C)c1N(C(C)COC)C(=O)CCl ,-2.7300000190734863,-4.3909288317616,19,3,9,5,0.6296296296296297,0.7777777777777778,-0.14814814814814814,0.48370370370370375,0.05726927816914768,0.6296296296296297,-0.014097053087790199,0.38596491228070173,0.356140350877193,0.005960765294730663,0.9824389815330505,0.843588650226593,-0.8376278877258301,-0.9764782190322876,0.37037037037037035,c1ccccc1
1,487,OCc1ccccc1,-0.40000033378601074,-0.7061529055117295,8,1,6,2,1.0,1.0,0.0,0.47833333333333333,0.46933398581809777,1.0,0.46933398581809777,0.6097560975609757,0.6341463414634148,1.639555811882019,0.16948941349983215,0.39612099528312683,1.2434347867965698,1.4700664281845093,0.0,c1ccccc1
1,489,Oc1ccc(Br)cc1,-1.0899999141693115,-2.870412732137582,8,1,4,2,1.0,1.0,0.0,0.58,0.41079693277047746,1.0,0.9242930987335742,0.8780487804878049,0.7804878048780488,0.06364576518535614,0.27178046107292175,0.6002331376075745,-0.5365873575210571,-0.2081346958875656,0.0,c1ccccc1
1,492,O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,-2.890000104904175,-3.5407104382881203,15,9,3,4,1.0,1.0,0.0,0.5068518518518519,0.6595973392044451,1.0,0.6632115982551499,-0.29395604395604386,0.7802197802197801,0.6412842273712158,0.7097758054733276,0.4552626311779022,0.1860215961933136,-0.06849157810211182,0.0,c1ccccc1
1,501,Brc1ccc(Br)cc1,-4.070000171661377,-4.143127046876863,8,0,4,2,,,,,-0.3333333333333333,,0.7777777777777778,0.7777777777777778,0.9999999999999998,0.7494168877601624,0.33572715520858765,0.584210991859436,0.16520589590072632,0.4136897325515747,,c1ccccc1
1,509,Clc1ccc(Cl)cc1,-3.2699999809265137,-4.079356104412806,8,0,4,2,,,,,-0.3333333333333333,,0.7777777777777778,0.7777777777777778,0.9999999999999998,0.6272408366203308,0.341370552778244,0.5744892358779907,0.05275160074234009,0.2858702838420868,,c1ccccc1
1,522,Clc1cc(Cl)cc(Cl)c1,-4.480000019073486,-4.790094378336956,9,0,3,3,,,,,-0.5,,0.4931969619160719,0.49319696191607193,1.0,0.8815632462501526,0.6469399929046631,1.008844256401062,-0.12728101015090942,0.2346232533454895,,c1ccccc1
1,527,O=Cc1ccccc1,-1.190000057220459,-1.2049509501699498,8,1,6,2,1.0,1.0,0.0,0.5116666666666666,0.44172610429938614,1.0,-0.2484709336684047,0.5609756097560976,0.6097560975609757,0.6072261333465576,0.17773544788360596,0.5170284509658813,0.09019768238067627,0.42949068546295166,0.0,c1ccccc1
1,533,NC(=N)NS(=O)(=O)c1ccc(N)cc1 ,-1.9900000095367432,-1.9719458240415122,14,6,4,4,1.0,1.0,0.0,0.49645833333333333,0.6875274051780946,0.8333333333333334,0.4732331490186886,0.16814159292035397,0.5176991150442477,0.9451474547386169,0.5834140777587891,0.6413297057151794,0.3038177490234375,0.3617333769798279,0.0,c1ccccc1
1,534,COC(=O)c1ccc(O)cc1,-1.8270000219345093,-2.2576586232783598,11,3,5,3,1.0,1.0,0.0,0.4809999999999999,0.4673713708096721,0.7333333333333333,0.24247760783676423,0.7231140214248598,0.6972477064220184,0.5582895874977112,0.23304353654384613,0.512652575969696,0.04563701152801514,0.32524603605270386,0.0,c1ccccc1
1,544,Cc1ccc(O)c(C)c1,-1.190000057220459,-1.5694466053338187,9,1,7,3,0.7142857142857143,0.8571428571428571,-0.1428571428571428,0.5157142857142858,0.8378823208695425,1.0,0.6412364700532214,0.7999999999999999,0.8333333333333333,1.6023427248001099,0.2158822864294052,0.5979292392730713,1.0044134855270386,1.3864604234695435,0.2857142857142857,c1ccccc1
1,545,Clc1cccc(c1)N(=O)=O,-2.7699999809265137,-3.473170102368743,10,3,4,3,1.0,1.0,0.0,0.4825,0.45795259847265324,0.75,0.7088855291426003,0.49090909090909085,0.8181818181818182,0.07109712809324265,0.4392150938510895,0.5168778300285339,-0.4457806944847107,-0.36811795830726624,0.0,c1ccccc1
1,556,FC(F)(F)c1ccccc1,-2.509999990463257,-3.294300218432716,10,0,6,3,,,,,-0.928339183820164,,-0.9225550827512148,-0.33125646991611146,0.7358490566037736,0.09402623772621155,0.20799537003040314,0.404788613319397,-0.3107623755931854,-0.11396913230419159,,c1ccccc1
1,557,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,-6.144000053405762,-5.646767449847342,24,4,16,6,0.6875,0.875,-0.1875,0.49109375,-0.010882949262902649,0.8125,-0.316019076120145,0.5938866893792272,0.014397905759162303,0.6957197189331055,0.7877770662307739,0.9224829077720642,-0.22676318883895874,-0.09205734729766846,0.3125,c1ccccc1
1,563,COC(=O)c1ccccc1C(=O)OC,-1.659999966621399,-2.860325447400093,14,4,6,4,1.0,1.0,0.0,0.48083333333333333,0.01787960625070697,0.8333333333333334,0.03587768619705547,0.6364644769479998,0.5692168733518983,0.8890683054924011,0.9573935270309448,0.48219990730285645,0.4068683981895447,-0.0683252215385437,0.0,c1ccccc1
1,567,Clc1cc(Cl)c(Cl)cc1Cl,-5.559999942779541,-5.329119883183907,10,0,2,3,,,,,-0.6324555320336758,,0.10675210253672476,0.14334148784000433,0.9164342432879815,0.8694881200790405,0.9346137046813965,1.0316009521484375,-0.16211283206939697,-0.06512558460235596,,c1ccccc1
1,572,Nc1ccccc1Cl,-1.5199999809265137,-2.770073892919868,8,1,4,2,1.0,1.0,0.0,0.5075,0.3805097170738808,1.0,0.9132233209773138,0.9523809523809524,-0.023809523809523815,0.338380366563797,0.13379672169685364,0.5569616556167603,-0.21858128905296326,0.20458364486694336,0.0,c1ccccc1
1,573,COc1cccc(Cl)c1,-2.7799999713897705,-3.390974537435463,9,1,4,3,1.0,1.0,0.0,0.4975,0.4351941398892446,1.0,0.8877960453740589,0.48333333333333334,0.7166666666666667,0.7187081575393677,0.3878157138824463,0.731097400188446,-0.01238924264907837,0.3308924436569214,0.0,c1ccccc1
1,580,Oc1ccc(C=O)cc1,-0.9600000381469727,-1.250505115414847,9,2,5,3,1.0,1.0,0.0,0.4809999999999999,0.73729610537109,1.0,0.368648052685545,0.847457627118644,0.8305084745762713,1.3621450662612915,0.19498518109321594,0.452903151512146,0.9092419147491455,1.167159914970398,0.0,c1ccccc1
1,589,Fc1ccccc1Br,-2.700000047683716,-3.7089955601182862,8,0,4,2,,,,,-0.5327136039034331,,-0.07610194341477616,0.2380952380952381,0.7619047619047621,0.4394313395023346,0.20726563036441803,0.47725147008895874,-0.037820130586624146,0.23216570913791656,,c1ccccc1
1,590,Oc1ccc(Cl)cc1Cl,-1.5499999523162842,-3.4625326490136015,9,1,3,3,1.0,1.0,0.0,0.5433333333333333,0.1538967528127731,1.0,0.7181848464596079,0.6833333333333333,0.8499999999999999,0.10067056119441986,0.4542185664176941,0.5498906970024109,-0.44922012090682983,-0.35354799032211304,0.0,c1ccccc1
1,595,Cc1ccccc1N,-2.2100000381469727,-1.4899442015090791,8,1,6,2,1.0,0.8333333333333334,0.16666666666666663,0.5133333333333333,0.6849174907329854,1.0,0.6849174907329854,0.7619047619047621,-0.09523809523809526,1.25459885597229,0.04638079181313515,0.4147471487522125,0.8398517370223999,1.2082180976867676,0.0,c1ccccc1
1,596,c1(OC)ccc(CC=C)cc1,-2.9200000762939453,-2.9000279981783006,11,1,8,3,0.75,0.875,-0.125,0.525,0.6886775803103027,0.625,0.22436031283865632,0.6407339430346858,0.5779816513761469,0.6735265851020813,0.21986080706119537,0.5320910811424255,0.14143550395965576,0.4536657929420471,0.25,c1ccccc1
1,597,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 ,-2.930000066757202,-3.7232054937548895,20,6,7,5,0.6190476190476191,0.5714285714285714,0.04761904761904767,0.4978571428571428,-0.06065263662831108,0.7380952380952381,-0.0037907897892694425,0.2905660377358491,0.1758490566037736,1.568074345588684,0.7900264859199524,0.6708791255950928,0.8971952199935913,0.7780478596687317,0.38095238095238093,c1ccccc1
1,601,Clc1ccccc1Cl,-3.049999952316284,-3.9383525559087533,8,0,4,2,,,,,-0.31234752377721214,,0.7378647873726218,0.7950463919999252,0.7637626158259734,0.6147095561027527,0.20784537494182587,0.5355090498924255,0.07920050621032715,0.4068641662597656,,c1ccccc1
1,619,Nc1cccc(c1)N(=O)=O,-2.190000057220459,-2.5799086619247276,10,4,4,3,1.0,1.0,0.0,0.516875,0.9251872672604672,0.5,0.4531529472296166,0.6606060606060605,0.3696969696969697,0.8165287971496582,0.22508372366428375,0.5713070034980774,0.2452217936515808,0.5914450883865356,0.0,c1ccccc1
1,629,Oc1cc(Cl)cc(Cl)c1Cl,-2.6700000762939453,-4.078275933802549,10,1,2,3,1.0,1.0,0.0,0.525,-0.03739787960033829,1.0,0.39267773580355203,0.4424242424242424,0.7696969696969697,0.1420094221830368,0.8150559067726135,0.6681342124938965,-0.5261247754096985,-0.6730464696884155,0.0,c1ccccc1
1,631,Nc1ccccc1,-0.4100000858306885,-0.9143971424054227,7,1,5,2,1.0,1.0,0.0,0.4640000000000001,0.8164965809277261,1.0,0.8017837257372733,0.8728715609439697,-0.33333333333333337,0.7559158205986023,0.07415193319320679,0.31432682275772095,0.44158899784088135,0.6817638874053955,0.0,c1ccccc1
1,645,Brc1cc(Br)cc(Br)c1,-5.599999904632568,-4.9090975648377935,9,0,3,3,,,,,-0.5,,0.4931969619160719,0.49319696191607193,1.0,1.0032696723937988,0.6492118239402771,0.9820535182952881,0.021216154098510742,0.35405784845352173,,c1ccccc1
1,646,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,-5.71999979019165,-5.400706649023897,16,3,2,4,0.6666666666666666,1.0,-0.33333333333333337,0.5325000000000001,0.3726883486835565,0.6666666666666666,0.5542445592921477,-0.01624815361890694,0.5741698980596605,1.0335153341293335,1.4690325260162354,0.8736103773117065,0.15990495681762695,-0.43551719188690186,0.3333333333333333,c1ccccc1
1,648,COc1cc(CC=C)ccc1O,-1.559999942779541,-2.901874873996361,12,2,7,3,0.7857142857142857,0.8571428571428571,-0.0714285714285714,0.5064285714285715,0.7456249348409316,0.7142857142857143,0.5123962822366592,0.7832167832167832,0.2657342657342658,0.6474677324295044,0.3939686417579651,0.6444748044013977,0.0029929280281066895,0.2534990906715393,0.21428571428571427,c1ccccc1
1,654,Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl,-5.820000171661377,-6.034794772496106,14,3,0,4,,,,,-0.29326109334500283,,0.11145564251507058,-0.0624303620953665,0.28856985710532024,1.133211374282837,0.3015558123588562,1.2167327404022217,-0.08352136611938477,0.8316555619239807,,c1ccccc1
1,658,COC(=O)c1cc(O)c(O)c(O)c1 ,-1.2400000095367432,-2.5451155639773893,13,5,3,4,1.0,1.0,0.0,0.5303333333333333,0.7057519054749694,0.8666666666666667,0.6434939836876904,0.19834710743801656,0.2892561983471075,0.47775471210479736,0.7349745035171509,0.3640986979007721,0.11365601420402527,-0.2572197914123535,0.0,c1ccccc1
1,664,Fc1cccc(Br)c1,-2.6700000762939453,-3.797343711119334,8,0,4,2,,,,,-0.5327136039034331,,-0.07610194341477616,0.2380952380952381,0.7619047619047621,0.42853450775146484,0.2695910930633545,0.5122966170310974,-0.08376210927963257,0.15894341468811035,,c1ccccc1
1,665,Clc1ccc(Br)cc1,-3.630000114440918,-4.111301396509031,8,0,4,2,,,,,-0.3080976995778581,,0.7445694406464903,0.804878048780488,0.975609756097561,0.6836931705474854,0.3364386260509491,0.5629567503929138,0.12073642015457153,0.34725454449653625,,c1ccccc1
1,673,COc1ccccc1N(=O)=O,-1.9600000381469727,-2.850342560595296,11,4,4,3,0.9375,1.0,-0.0625,0.488125,0.8161191437040999,0.25,0.28447581580542913,0.7545454545454545,0.5454545454545455,0.26719582080841064,0.24094274640083313,0.41432827711105347,-0.14713245630264282,0.026253074407577515,0.0625,c1ccccc1
1,677,CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O ,-3.380000114440918,-3.742068010382117,17,7,7,5,0.673469387755102,0.7346938775510204,-0.061224489795918435,0.49510204081632664,0.5362526203261805,0.8775510204081632,0.5659756293049988,0.3186274509803922,0.014705882352941176,0.3960506319999695,0.6205048561096191,0.509623110294342,-0.11357247829437256,-0.22445422410964966,0.32653061224489793,c1ccccc1
1,680,COc1ccccc1O ,-1.9600000381469727,-1.6395012508789966,9,2,4,3,1.0,1.0,0.0,0.4525,0.8831154886881195,0.5,0.5858290865554853,0.8333333333333333,0.5833333333333334,0.7621030807495117,0.4114719331264496,0.5808365345001221,0.18126654624938965,0.35063114762306213,0.0,c1ccccc1
1,692,Oc1ccc(Cl)c(Cl)c1Cl,-2.6700000762939453,-4.009409421607779,10,1,2,3,1.0,1.0,0.0,0.515,-0.03739787960033829,1.0,0.44877455520405946,0.4545454545454545,0.7818181818181817,0.13457955420017242,0.7278240919113159,0.7179704904556274,-0.5833909511566162,-0.5932445526123047,0.0,c1ccccc1
1,693,COc1ccccc1,-1.850000023841858,-1.5148907919997918,8,1,5,2,1.0,1.0,0.0,0.45599999999999996,0.8558443270800605,0.0,0.303686696705828,0.5609756097560976,0.4878048780487805,0.06713679432868958,0.11903849244117737,0.32986998558044434,-0.26273319125175476,-0.05190169811248779,0.0,c1ccccc1
1,697,CCc1ccc(C)cc1,-3.109999895095825,-3.2689722953956615,9,0,9,3,,,,,0.4849628115917376,,-0.3073132706267205,0.23628902321631962,0.7966101694915254,0.3274993300437927,0.32642269134521484,0.7009077668190002,-0.3734084367752075,0.0010766386985778809,,c1ccccc1
1,699,O=N(=O)c1cccc(c1)N(=O)=O,-2.2899999618530273,-3.1333036679802015,12,6,4,3,1.0,1.0,0.0,0.5164583333333332,0.7874615506676529,0.75,0.48463949987579186,0.2932935433631473,0.8084371008826343,0.47703978419303894,0.3866502642631531,0.37443551421165466,0.10260426998138428,0.09038951992988586,0.0,c1ccccc1
1,704,Nc1ccc(Cl)cc1,-1.659999966621399,-2.8772100390970023,8,1,4,2,1.0,1.0,0.0,0.505,0.38512212447232264,1.0,0.9242930987335742,0.975609756097561,0.3170731707317074,0.30429011583328247,0.23368540406227112,0.5355966687202454,-0.2313065528869629,0.07060471177101135,0.0,c1ccccc1
1,709,CC(C)(C)c1ccccc1,-3.6600000858306885,-4.106912948775755,10,0,10,3,,,,,0.340613657372866,,-0.9225550827512148,0.9187679448616676,0.6855345911949686,1.5338853597640991,0.3674326241016388,0.990753710269928,0.5431316494941711,1.1664527654647827,,c1ccccc1
1,714,Brc1ccccc1,-2.549999952316284,-3.2022707416958287,7,0,5,2,,,,,-0.13608276348795437,,0.764093177458341,0.954168596442846,0.33333333333333337,1.4810339212417603,0.13826970756053925,0.6371655464172363,0.8438683748245239,1.3427642583847046,,c1ccccc1
1,715,CCOC(=O)c1ccc(O)cc1,-2.3499999046325684,-2.6854216663899626,12,3,6,3,0.8888888888888888,0.8333333333333334,0.05555555555555547,0.4583333333333334,0.4143279948098112,0.7222222222222222,0.2428819279919583,0.6830985915492958,0.4718309859154929,0.5666036605834961,0.3805428445339203,0.4293876886367798,0.1372159719467163,0.1860608160495758,0.1111111111111111,c1ccccc1
1,726,COC(=O)c1ccccc1,-1.850000023841858,-2.3341243543578174,10,2,6,3,1.0,1.0,0.0,0.5241666666666667,0.12358785584744182,0.5833333333333334,-0.1756248477832068,0.8527607361963191,0.7546012269938651,0.05182645842432976,0.13804380595684052,0.6095834970474243,-0.5577570199966431,-0.08621734380722046,0.0,c1ccccc1
1,731,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-3.799999952316284,-4.11244390032398,14,3,3,4,1.0,1.0,0.0,0.4355555555555555,0.09312844618582866,1.0,0.3769484726569256,0.061674008810572695,0.6519823788546256,0.4303143322467804,0.5353835225105286,0.7298341393470764,-0.299519807100296,-0.10506919026374817,0.0,c1ccccc1
1,735,Oc1ccccc1Cl,-1.059999942779541,-2.7370253777918245,8,1,4,2,1.0,1.0,0.0,0.475,0.4058770315454729,1.0,0.9132233209773138,0.9285714285714287,0.7380952380952381,0.25564128160476685,0.1854633390903473,0.5192862749099731,-0.2636449933052063,0.07017794251441956,0.0,c1ccccc1
1,737,CCOc1ccccc1,-2.3299999237060547,-2.241718501854481,9,1,6,3,0.8333333333333334,0.8333333333333334,0.0,0.5383333333333333,0.8469286484664575,0.0,-0.25776089301153055,0.23728813559322035,0.5254237288135594,0.6301886439323425,0.15208622813224792,0.34888169169425964,0.2813069522380829,0.4781024158000946,0.16666666666666666,c1ccccc1
1,738,CCOC(=O)C=Cc1ccccc1,-3.0,-3.325515166357208,13,2,9,4,0.9444444444444444,0.8333333333333334,0.11111111111111105,0.5055555555555555,0.22670258927857365,0.6666666666666666,0.056597527851335476,0.5517246627585495,0.6519337016574586,0.7254329919815063,0.4487053155899048,0.6899142265319824,0.035518765449523926,0.27672767639160156,0.05555555555555555,c1ccccc1
1,741,Cc1ccc(cc1)S(=O)(=O)N,-1.7400000095367432,-1.9452838482021106,11,3,6,3,1.0,0.9444444444444444,0.05555555555555558,0.4788888888888889,0.8499151385457593,0.9444444444444444,0.6245232785999226,0.5944700460829493,0.9078341013824884,1.198166847229004,0.20690175890922546,0.3470621407032013,0.851104736328125,0.991265058517456,0.0,c1ccccc1
1,742,CC(OC(=O)Nc1cccc(Cl)c1)C#C,-2.617000102996826,-4.595777878131399,15,3,7,4,0.8095238095238095,0.8571428571428571,-0.04761904761904756,0.5004761904761905,-0.07574763968621588,0.7142857142857143,0.1857620687542913,0.3928571428571428,0.6642857142857141,1.1091341972351074,0.6390570998191833,0.8269614577293396,0.2821727395057678,0.4700770974159241,0.19047619047619047,c1ccccc1
1,748,CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O ,-2.299999952316284,-4.151429992704266,18,4,6,5,0.5833333333333334,0.6666666666666666,-0.08333333333333326,0.5216666666666667,0.569948547964913,0.75,0.48435187958923004,0.39211618257261416,0.40663900414937765,0.8402977585792542,0.656143069267273,0.7124360799789429,0.12786167860031128,0.1841546893119812,0.4166666666666667,c1ccccc1
1,763,Cc1ccc(C)c(C)c1,-3.309999942779541,-2.9525260348949542,9,0,9,3,,,,,0.8959786703810407,,0.47434164902525694,-0.3666666666666667,0.8166666666666667,0.18049345910549164,0.41911888122558594,0.5528413653373718,-0.372347891330719,-0.2386254221200943,,c1ccccc1
1,764,Oc1cc(Cl)c(Cl)cc1Cl,-2.2100000381469727,-4.0729807348542,10,1,2,3,1.0,1.0,0.0,0.4325,-0.037511724246026654,1.0,0.4501406909523199,0.45121951219512196,0.7538028741632801,0.15164662897586823,0.803291380405426,0.6690925359725952,-0.5174459218978882,-0.651644766330719,0.0,c1ccccc1
1,769,NNc1ccccc1,0.06999993324279785,-0.3341114017233986,8,2,5,2,1.0,1.0,0.0,0.4905,0.8834522085987723,1.0,0.8834522085987723,0.6097560975609757,0.6341463414634148,2.0643362998962402,0.2758549749851227,0.4743833839893341,1.5899529457092285,1.78848135471344,0.0,c1ccccc1
1,784,Oc1c(Cl)ccc(Cl)c1Cl,-2.640000104904175,-4.028363740514681,10,1,2,3,1.0,1.0,0.0,0.5,-0.03739787960033829,1.0,0.44877455520405946,0.4787878787878787,0.7575757575757575,0.12051642686128616,0.7340593338012695,0.6203793883323669,-0.4998629689216614,-0.613542914390564,0.0,c1ccccc1
1,787,Brc1cccc(Br)c1,-3.5399999618530273,-4.11942250320554,8,0,4,2,,,,,-0.31426968052735443,,0.7332959212304937,0.802469135802469,0.7777777777777778,0.7315893173217773,0.268671452999115,0.5382257699966431,0.19336354732513428,0.46291786432266235,,c1ccccc1
1,789,CC(=O)Nc1ccccc1,-1.3300000429153442,-1.8280343432672241,10,2,6,3,0.9166666666666666,0.9166666666666666,0.0,0.5333333333333333,0.8390964949642102,0.5,0.12358785584744182,0.8036809815950922,0.6319018404907977,0.08185163885354996,0.11850567162036896,0.6011770963668823,-0.5193254351615906,-0.036654032766819,0.08333333333333333,c1ccccc1
1,794,CC(=O)c1ccccc1,-1.2799999713897705,-1.7815880934436514,9,1,7,3,1.0,1.0,0.0,0.5021428571428571,-0.09205746178983235,1.0,-0.12888044650576527,0.8983050847457626,0.6610169491525424,0.4327136278152466,0.011092457920312881,0.6140373945236206,-0.18132376670837402,0.421621173620224,0.0,c1ccccc1
1,803,CCCOC(=O)c1ccc(N)cc1,-2.4519999027252197,-3.0883543656845234,13,3,7,4,0.9047619047619048,0.8095238095238095,0.09523809523809523,0.5054761904761905,0.35527290160399294,0.7142857142857143,0.19275623084794158,0.61241437566199,0.2265193370165746,0.4830167293548584,0.46468862891197205,0.5893992781639099,-0.10638254880905151,0.018328100442886353,0.09523809523809523,c1ccccc1
1,814,CCOC(=O)c1ccccc1,-2.319999933242798,-2.8604832155930104,11,2,7,3,0.9285714285714286,0.8571428571428571,0.07142857142857151,0.4649999999999999,0.1340956799309612,0.5714285714285714,-0.11493915422653816,0.6238532110091743,0.6055045871559633,0.48481687903404236,0.27867934107780457,0.5556399822235107,-0.07082310318946838,0.2061375379562378,0.07142857142857142,c1ccccc1
1,827,CON(C)C(=O)Nc1ccc(Cl)cc1,-2.569999933242798,-3.571497066108922,14,4,4,4,1.0,1.0,0.0,0.50125,0.10479903216050011,0.75,0.2854101301392344,-0.04635761589403973,0.6909492273730683,0.19119222462177277,0.855278491973877,0.5772119760513306,-0.386019766330719,-0.6640862822532654,0.0,c1ccccc1
1,830,Cc1ccc(Br)cc1,-3.190000057220459,-3.477128396668779,8,0,6,2,,,,,0.41079693277047746,,0.6932198240501807,0.4878048780487805,0.975609756097561,0.3904336392879486,0.2829327881336212,0.44615352153778076,-0.05571988224983215,0.10750085115432739,,c1ccccc1
1,833,CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,-5.53000020980835,-5.08947872343264,23,7,7,6,0.5102040816326531,0.6122448979591837,-0.10204081632653061,0.5005102040816327,0.1706612536114438,0.8367346938775511,0.20110083393395278,0.04615384615384615,0.11861042183622827,0.04878775030374527,0.688630998134613,0.72882080078125,-0.6800330281257629,-0.639843225479126,0.4897959183673469,c1ccccc1
1,834,Cc1cc(C)c(O)c(C)c1,-2.049999952316284,-2.0219329801376347,10,1,8,3,0.625,0.875,-0.25,0.47625,0.9002813819046398,1.0,0.6898212739281238,0.6687116564417179,0.6646465023178236,0.9856389164924622,0.7229318618774414,0.5807837843894958,0.4048551321029663,0.26270705461502075,0.375,c1ccccc1
1,835,c1ccccc1,-1.6399999856948853,-1.5412150956965727,6,0,6,2,,,,,,,,,,0.20001977682113647,0.20001977682113647,0.20001982152462006,-4.470348358154297e-08,0.0,,c1ccccc1
1,836,Clc1ccc(I)cc1,-4.03000020980835,-4.235167659393238,8,0,4,2,,,,,-0.6675450157520258,,0.38512212447232264,0.6585365853658537,0.9512195121951219,0.7778092622756958,0.3393790125846863,0.5973311066627502,0.18047815561294556,0.4384302496910095,,c1ccccc1
1,837,COc1ccc(NC(=O)N(C)C)cc1Cl,-2.563999891281128,-3.5151971452632607,15,4,3,4,1.0,1.0,0.0,0.5083333333333333,0.2592310681129156,1.0,0.40684875967721473,0.1806797853309481,0.5098389982110912,0.6392812728881836,0.6682538986206055,0.6097517609596252,0.02952951192855835,-0.028972625732421875,0.0,c1ccccc1
1,838,CC(C)N(C(=O)CCl)c1ccccc1 ,-2.4800000190734863,-3.616990120368828,14,2,7,4,0.8571428571428571,0.7142857142857143,0.1428571428571428,0.4939285714285714,0.2032022101456245,0.5,-0.054187256038833204,0.7035398230088494,0.4424778761061946,0.03302844986319542,0.4187776744365692,0.7703743577003479,-0.7373459339141846,-0.3857492208480835,0.14285714285714285,c1ccccc1
1,839,C=Cc1ccccc1,-2.819999933242798,-2.7728261619311128,8,0,8,2,,,,,-0.05521576303742327,,0.11043152607484653,0.926829268292683,0.5365853658536586,1.1310324668884277,0.17098374664783478,0.44308093190193176,0.6879515647888184,0.9600487351417542,,c1ccccc1
1,841,Cc1ccccc1C,-2.799999952316284,-2.2692834264476676,8,0,8,2,,,,,0.6209204205650661,,0.31234752377721214,0.3902439024390244,0.7852908520877976,0.3901063799858093,0.02323799394071102,0.3058197498321533,0.084286630153656,0.36686837673187256,,c1ccccc1
1,843,Oc1ccc(O)cc1,-0.17000031471252441,-0.7072757180092921,8,2,4,2,1.0,1.0,0.0,0.495,0.9999999999999998,1.0,0.9999999999999998,0.9999999999999998,0.9999999999999998,1.6665117740631104,0.2190576046705246,0.43233153223991394,1.234180212020874,1.4474542140960693,0.0,c1ccccc1
1,847,c1(O)cc(O)ccc1CCCCCC,-2.5899999141693115,-3.459621729095211,14,2,10,4,0.85,0.85,0.0,0.5075,0.6428120296906381,1.0,-0.024897649037313452,0.7142857142857143,0.3098901098901099,1.3632702827453613,0.45508235692977905,0.5874607563018799,0.7758095264434814,0.9081879258155823,0.15,c1ccccc1
1,853,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,-3.0999999046325684,-4.6424092263383985,11,1,1,3,1.0,1.0,0.0,0.46,-0.19069251784911845,1.0,0.09534625892455922,0.15454545454545454,0.6454545454545455,0.15593214333057404,1.1476695537567139,0.7889455556869507,-0.6330134272575378,-0.991737425327301,0.0,c1ccccc1
1,854,Clc1cccc(Cl)c1,-3.0399999618530273,-4.0487381429105795,8,0,4,2,,,,,-0.31426968052735443,,0.7332959212304937,0.802469135802469,0.7777777777777778,0.6239205598831177,0.27286297082901,0.5653930902481079,0.058527469635009766,0.35105758905410767,,c1ccccc1
1,857,c1ccccc1SC,-2.390000104904175,-2.413467530116109,8,0,5,2,,,,,0.303686696705828,,0.8558443270800605,0.8292682926829269,0.5365853658536586,0.023802252486348152,0.06333419680595398,0.3998475670814514,-0.3760453164577484,-0.03953194618225098,,c1ccccc1
1,867,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,-6.960000038146973,-6.4791737566244905,28,4,20,7,0.65,0.75,-0.09999999999999998,0.507375,-0.12125130926437522,0.8,-0.3915291681454095,0.7581663749816011,0.2752469813391877,0.7185326218605042,0.8995205163955688,1.063859462738037,-0.34532684087753296,-0.1809878945350647,0.35,c1ccccc1
1,876,Cc1cc(C)cc(O)c1,-1.399999976158142,-1.5054505028406182,9,1,7,3,0.7142857142857143,1.0,-0.2857142857142857,0.46214285714285713,0.9351438002390359,1.0,0.5690501029130339,0.1276607302970413,0.6410256410256409,1.7177577018737793,0.8930732011795044,0.5800211429595947,1.1377365589141846,0.8246845006942749,0.2857142857142857,c1ccccc1
1,877,ClCC#CCOC(=O)Nc1cccc(Cl)c1,-4.369999885559082,-4.9314859136946065,16,3,6,4,1.0,1.0,0.0,0.4838888888888889,-0.21084872106114214,1.0,0.1276971127553396,0.1764705882352941,0.5176470588235293,0.9012082815170288,0.828866183757782,0.8722465634346008,0.02896171808242798,0.07234209775924683,0.0,c1ccccc1
1,878,CC(=O)Nc1ccc(Cl)cc1,-2.8429999351501465,-3.363903864908663,11,2,5,3,0.9,0.9,0.0,0.4745,0.5328033627230262,0.9,0.7087806998305416,0.41190039195086947,0.6513761467889908,0.0784352645277977,0.531420886516571,0.5570885539054871,-0.47865328192710876,-0.45298561453819275,0.1,c1ccccc1
1,881,CNc1ccccc1,-1.2799999713897705,-0.8810763099381513,8,1,5,2,1.0,1.0,0.0,0.5329999999999999,0.8558443270800605,1.0,0.8834522085987723,0.926829268292683,0.6097560975609757,0.009934065863490105,0.029382431879639626,0.37250712513923645,-0.3625730574131012,-0.01944836601614952,0.0,c1ccccc1
1,884,Cc1cc(cc(N(=O)=O)c1O)N(=O)=O,-1.4559999704360962,-3.2381043899648225,14,7,4,4,0.8214285714285714,0.9285714285714286,-0.1071428571428572,0.5139285714285715,0.7046447971775912,0.8571428571428571,0.7001850199802647,-0.12087912087912088,0.39780219780219783,0.33004873991012573,0.5632742047309875,0.3940678834915161,-0.06401914358139038,-0.23322546482086182,0.17857142857142858,c1ccccc1
1,886,Oc1cccc(Cl)c1,-0.7000000476837158,-2.797189414119542,8,1,4,2,1.0,1.0,0.0,0.4975,0.4058770315454729,1.0,0.9132233209773138,0.9285714285714287,0.7142857142857144,0.26320838928222656,0.25297313928604126,0.5255972743034363,-0.2623888850212097,0.010235249996185303,0.0,c1ccccc1
1,887,Clc1cccc(Br)c1,-3.2100000381469727,-4.08410008227654,8,0,4,2,,,,,-0.30440777365910465,,0.7356521196761695,0.8095238095238096,0.7619047619047621,0.6771296262741089,0.2693905234336853,0.5200309753417969,0.157098650932312,0.4077391028404236,,c1ccccc1
1,890,OCCOc1ccccc1,-0.7000000476837158,-1.5391839023576708,10,2,5,3,1.0,1.0,0.0,0.509,0.861586494986753,0.5,0.24150530541295348,0.7668711656441718,0.6319018404907977,0.22223497927188873,0.07966998219490051,0.38892868161201477,-0.16669370234012604,0.14256499707698822,0.0,c1ccccc1
1,897,CCc1ccccc1,-2.7699999809265137,-2.655903872370304,8,0,8,2,,,,,0.2484709336684047,,-0.8558443270800605,0.8536585365853658,0.6097560975609757,0.3014160394668579,0.11960597336292267,0.3962874710559845,-0.09487143158912659,0.18181006610393524,,c1ccccc1
1,905,CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1,-3.9000000953674316,-4.478123750574779,16,3,7,4,0.8571428571428571,0.8571428571428571,0.0,0.47404761904761905,0.1143306886399755,0.7142857142857143,0.20638916520722847,0.2566371681415929,0.6135693215339233,0.9993051886558533,0.717258632183075,0.7841017246246338,0.21520346403121948,0.2820465564727783,0.14285714285714285,c1ccccc1
1,912,COc1ccc(C=O)cc1,-1.4900000095367432,-2.0487073322883247,10,2,5,3,1.0,1.0,0.0,0.4735000000000001,0.7360820216043799,0.6,0.11953468726908734,0.9631901840490799,0.8282208588957056,0.5186741948127747,0.11603162437677383,0.6008407473564148,-0.08216655254364014,0.4026425778865814,0.0,c1ccccc1
1,913,CC(=O)Nc1ccc(cc1)N(=O)=O,-2.691999912261963,-3.0000117146721244,13,5,5,4,0.88,0.92,-0.040000000000000036,0.5077999999999999,0.7619794993359975,0.72,0.44822323490352795,0.2265193370165746,0.56353591160221,0.619563639163971,0.6643102765083313,0.5336875915527344,0.08587604761123657,-0.04474663734436035,0.12,c1ccccc1
1,915,CC(=O)Nc1ccc(O)cc1,-1.0299999713897705,-1.8998495283888897,11,3,5,3,0.8666666666666667,0.8666666666666667,0.0,0.4979999999999999,0.8319210400412164,0.8,0.5036073393532795,0.530893838514454,0.5871559633027523,1.1838009357452393,0.060196422040462494,0.456665575504303,0.7271353602409363,1.1236045360565186,0.13333333333333333,c1ccccc1
1,928,CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC ,-3.8399999141693115,-4.849001837011077,21,4,10,6,0.55,0.5,0.050000000000000044,0.48900000000000005,0.2066937516401339,0.575,0.16377012909505817,0.576072821846554,-0.13394018205461639,0.6172934174537659,0.7119675278663635,0.8464550971984863,-0.22916167974472046,-0.09467411041259766,0.45,c1ccccc1
1,930,Cc1c(C)c(C)c(C)c(C)c1C,-5.230000019073486,-3.737409859501749,12,0,12,3,,,,,0.909717652294684,,0.9370425713316364,-0.8431843048440725,0.905984770886392,0.1224040761590004,1.297121286392212,0.622749924659729,-0.5003458261489868,-1.1747171878814697,,c1ccccc1
1,931,CC(C)c1ccc(C)cc1O,-2.2200000286102295,-2.830223534215565,11,1,9,3,0.8888888888888888,0.6666666666666666,0.2222222222222222,0.4455555555555555,0.7159830714695637,1.0,0.17553133365060275,0.6255707762557078,0.4063926940639269,1.135999321937561,0.398314893245697,0.6526475548744202,0.48335176706314087,0.737684428691864,0.1111111111111111,c1ccccc1
1,933,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,-4.659999847412109,-4.6705468966631365,18,6,6,5,0.6111111111111112,0.6666666666666666,-0.05555555555555547,0.507361111111111,0.4471127859572202,0.6666666666666666,0.16988201424481794,0.3713692946058092,0.39834024896265563,1.5149075984954834,0.5841666460037231,0.84405916929245,0.6708484292030334,0.9307409524917603,0.3888888888888889,c1ccccc1
1,950,CC(C)OC(=O)Nc1cccc(Cl)c1,-3.380000114440918,-4.041922910062228,14,3,6,4,0.7777777777777778,0.6666666666666666,0.11111111111111116,0.48277777777777786,-0.02672771517402155,0.8333333333333334,0.40314303720815836,0.27312775330396477,0.42731277533039647,0.9845342040061951,0.4618366062641144,0.6968082189559937,0.2877259850502014,0.5226975679397583,0.2222222222222222,c1ccccc1
1,957,CC(O)c1ccccc1,-0.9200000762939453,-1.2457994337683747,9,1,7,3,1.0,0.8571428571428571,0.1428571428571429,0.4892857142857143,0.4971102936650946,1.0,0.09205746178983235,0.05084745762711865,0.6949152542372882,0.6064475774765015,0.2891327440738678,0.43433037400245667,0.1721172034740448,0.31731483340263367,0.0,c1ccccc1
1,965,c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1,-6.63700008392334,-6.270455570091647,28,4,20,7,0.65,0.8,-0.15000000000000002,0.530375,-0.05273426510075868,0.75,-0.21552264867266593,0.722466960352423,0.12775330396475773,1.1170568466186523,0.8930690884590149,1.0261344909667969,0.09092235565185547,0.22398775815963745,0.35,c1ccccc1
1,967,Cc1cc(C)cc(C)c1,-3.4000000953674316,-3.150049639592824,9,0,9,3,,,,,1.0,,0.5,-0.5,1.0,0.1061643734574318,0.6920827627182007,0.6251010894775391,-0.5189366936683655,-0.5859183669090271,,c1ccccc1
1,968,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC ,-5.114999771118164,-6.535721516464836,28,4,20,7,0.65,0.9,-0.25,0.48824999999999996,0.018783871660536938,0.85,-0.11749591561922369,0.51180677678696,0.05076838638858396,1.0696412324905396,0.9125548005104065,1.0457077026367188,0.0239335298538208,0.15708643198013306,0.35,c1ccccc1
1,973,O=N(=O)c1ccccc1N(=O)=O,-3.0999999046325684,-3.080082246953994,12,6,4,3,1.0,1.0,0.0,0.46125,0.7874615506676529,0.6666666666666666,0.38048554143718194,0.597173144876325,0.42402826855123676,0.07844681292772293,0.28405284881591797,0.35076260566711426,-0.2723158001899719,-0.20560604333877563,0.0,c1ccccc1
1,980,Fc1ccc(F)cc1,-1.9700000286102295,-3.5053289434069628,8,0,4,2,,,,,-0.9999999999999998,,-0.9999999999999998,-0.3333333333333333,0.9999999999999998,0.13585589826107025,0.3105357885360718,0.40598368644714355,-0.2701277732849121,-0.17467989027500153,,c1ccccc1
1,982,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,-5.679999828338623,-5.107449155481192,23,7,7,6,0.5102040816326531,0.5918367346938775,-0.08163265306122447,0.5153061224489797,0.1003756613788832,0.8367346938775511,0.18322744575831607,-0.022857143562583046,0.07952286282306165,0.04878775030374527,0.8425001502037048,0.8299418091773987,-0.7811540365219116,-0.7937123775482178,0.4897959183673469,c1ccccc1
1,985,c1c(NC(=O)OC(C)C(=O)NCC)cccc1,-1.8300000429153442,-3.083501067058751,17,5,7,5,0.6857142857142857,0.7142857142857143,-0.02857142857142858,0.49199999999999994,0.03980407397198592,0.6571428571428571,-0.04104795128361048,0.565110565110565,0.4717444717444717,0.3655909597873688,0.8121708035469055,0.6543425917625427,-0.28875163197517395,-0.44657984375953674,0.3142857142857143,c1ccccc1
1,993,Cc1ccc(cc1)N(=O)=O,-2.490000009536743,-2.9783029199684075,10,3,6,3,0.8888888888888888,0.9444444444444444,-0.05555555555555558,0.49916666666666665,0.8773252678042771,0.5,0.24615601039112808,0.1533742331288344,0.9263803680981596,0.3541075885295868,0.4255436062812805,0.5161998867988586,-0.16209229826927185,-0.07143601775169373,0.1111111111111111,c1ccccc1
1,999,Cc1ccc(O)cc1,-0.7300000190734863,-1.0150781691885373,8,1,6,2,0.8333333333333334,0.8333333333333334,0.0,0.5175000000000001,0.9242930987335742,1.0,0.6932198240501807,1.0,0.975609756097561,1.5124025344848633,0.03444052115082741,0.3836497962474823,1.1287527084350586,1.4779620170593262,0.16666666666666666,c1ccccc1
1,1001,CN(C)c1ccccc1,-1.9199999570846558,-1.1924236056534239,9,1,5,3,1.0,1.0,0.0,0.516,0.8641167436739938,1.0,0.8641167436739938,0.8974358974358972,0.7264957264957264,0.12275240570306778,0.17448054254055023,0.3935989439487457,-0.27084654569625854,-0.05172813683748245,0.0,c1ccccc1
1,1013,CNC(=O)Oc1ccccc1C(C)C,-2.86299991607666,-3.1491226538516095,14,3,8,4,0.6666666666666666,0.875,-0.20833333333333337,0.490625,0.0534554303480431,0.7083333333333334,0.0022273095978351293,0.5991189427312775,0.4757709251101322,1.4350647926330566,0.3832884132862091,0.6573649048805237,0.777699887752533,1.05177640914917,0.3333333333333333,c1ccccc1
1,1016,COc1ccccc1Cl,-2.4600000381469727,-3.3105871107458698,9,1,4,3,1.0,1.0,0.0,0.5375,0.4351941398892446,1.0,0.8703882797784892,0.5,0.7166666666666667,0.8414693474769592,0.3446173071861267,0.766228199005127,0.07524114847183228,0.4968520402908325,0.0,c1ccccc1
1,1017,COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,-6.090000152587891,-5.4659416748861425,16,3,2,4,0.6666666666666666,1.0,-0.33333333333333337,0.5191666666666667,0.34737705495748605,0.6666666666666666,0.5661506895690092,0.03244837758112094,0.5870206489675516,1.1095855236053467,1.3316386938095093,0.901263952255249,0.20832157135009766,-0.2220531702041626,0.3333333333333333,c1ccccc1
1,1023,CC(C)c1ccc(C)cc1,-3.7699999809265137,-3.979291755369342,10,0,10,3,,,,,0.5271993543269715,,-0.2223129807402892,0.4074074074074074,0.7654320987654321,0.6617417335510254,0.390813410282135,0.7813328504562378,-0.1195911169052124,0.2709283232688904,,c1ccccc1
1,1024,Oc1c(Cl)cccc1Cl,-1.7899999618530273,-3.41256694966332,9,1,3,3,1.0,1.0,0.0,0.4633333333333334,0.1538967528127731,1.0,0.7273340668525835,0.7404322357228396,0.8354504749434158,0.0676783099770546,0.36622297763824463,0.5712584853172302,-0.5035801529884338,-0.29854467511177063,0.0,c1ccccc1
1,1028,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O,-2.1110000610351562,-3.5965452366369077,20,7,5,5,0.9428571428571428,1.0,-0.05714285714285716,0.4754285714285714,0.2716633441463097,0.7714285714285715,0.34052508319175306,0.23587038432554633,0.843255463451394,0.18401359021663666,1.069716215133667,0.665229856967926,-0.4812162518501282,-0.8857026100158691,0.05714285714285714,c1ccccc1
1,1031,Brc1ccccc1Br,-3.5,-4.031689400317875,8,0,4,2,,,,,-0.31622776601683794,,0.7378647873726218,0.8,0.7901836773196718,0.7511914372444153,0.20598149299621582,0.5933137536048889,0.15787768363952637,0.5452099442481995,,c1ccccc1
1,1032,Oc1c(Cl)cc(Cl)cc1Cl,-2.3399999141693115,-4.090846056008568,10,1,2,3,1.0,1.0,0.0,0.505,-0.03739787960033829,1.0,0.45151937929840824,0.4770664509514086,0.6871294955768229,0.12517063319683075,0.7945268750190735,0.7007359862327576,-0.5755653381347656,-0.6693562269210815,0.0,c1ccccc1
1,1033,CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O,-5.159999847412109,-3.6165445533871514,23,10,6,6,0.6,0.5,0.09999999999999998,0.5022500000000001,0.49863436531884864,0.7,0.5594677578877482,0.3200992555831266,-0.09875930521091811,1.2934703826904297,0.4806150496006012,0.48736056685447693,0.8061097860336304,0.8128553628921509,0.4,c1ccccc1
1,1040,Cc1ccc(O)cc1C,-1.3799999952316284,-1.3302611977283922,9,1,7,3,0.7142857142857143,1.0,-0.2857142857142857,0.47571428571428576,0.9233805168766387,1.0,0.5642880936468347,0.7333333333333334,0.8833333333333333,1.7956504821777344,0.18377035856246948,0.6205569505691528,1.1750935316085815,1.6118800640106201,0.2857142857142857,c1ccccc1
1,1044,Sc1ccccc1,-2.119999885559082,-2.185244346800502,7,0,5,2,,,,,-0.13608276348795437,,-0.13608276348795437,0.9629629629629631,0.33333333333333337,0.49278631806373596,0.11235851794481277,0.32400500774383545,0.1687813103199005,0.3804278075695038,,c1ccccc1
1,1045,CNC(=O)Oc1cc(C)cc(C)c1,-2.5810000896453857,-2.895600405464083,13,3,7,4,0.5714285714285714,0.9047619047619048,-0.33333333333333337,0.48547619047619045,0.09457662298830241,0.5714285714285714,0.211406569032676,0.11357340720221608,0.5235457063711912,0.09520520269870758,1.1497267484664917,0.6841617822647095,-0.5889565944671631,-1.0545215606689453,0.42857142857142855,c1ccccc1
1,1048,NC(=O)c1ccccc1,-0.9600000381469727,-1.6226361128456424,9,2,6,3,1.0,1.0,0.0,0.5033333333333334,0.12888044650576527,1.0,0.12888044650576527,0.5423728813559323,0.27118644067796616,0.5699197053909302,0.1863124519586563,0.5521600246429443,0.01775968074798584,0.38360726833343506,0.0,c1ccccc1
1,1049,Clc1ccccc1Br,-3.190000057220459,-3.9845096828722255,8,0,4,2,,,,,-0.30440777365910465,,0.7356521196761695,0.8095238095238096,0.7619047619047621,0.6731191873550415,0.20691350102424622,0.5368441939353943,0.13627499341964722,0.4662056863307953,,c1ccccc1
1,1053,Oc1cc(Cl)cc(Cl)c1,-1.3399999141693115,-3.5601304229006523,9,1,3,3,1.0,1.0,0.0,0.5266666666666667,0.15519548261264562,1.0,0.7242455855256795,0.7372881355932204,0.8425608199604727,0.12822985649108887,0.6100199818611145,0.5984944701194763,-0.47026461362838745,-0.48179012537002563,0.0,c1ccccc1
1,1057,Cc1ccccc1,-2.2100000381469727,-1.9654085782737742,7,0,7,2,,,,,0.8164965809277261,,0.13608276348795437,0.851851851851852,0.44444444444444453,0.19194307923316956,0.174743190407753,0.3078974187374115,-0.11595433950424194,0.017199888825416565,,c1ccccc1
1,1065,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,-3.1500000953674316,-4.651801034116147,11,1,1,3,1.0,1.0,0.0,0.48,-0.19069251784911845,1.0,0.04767312946227961,0.06363636363636364,0.7090909090909092,0.17975972592830658,1.169654130935669,0.7768202424049377,-0.59706050157547,-0.9898943901062012,0.0,c1ccccc1
1,1069,COc1ccccc1O,-1.9600000381469727,-1.6395012508789966,9,2,4,3,1.0,1.0,0.0,0.51375,0.8831154886881195,0.5,0.5858290865554853,0.8333333333333333,0.5833333333333334,0.7621030807495117,0.4114719331264496,0.5142655372619629,0.24783754348754883,0.35063114762306213,0.0,c1ccccc1
1,1072,CCOC(=O)c1ccccc1C(=O)OCC,-2.3499999046325684,-3.700225318958988,16,4,8,4,0.875,0.75,0.125,0.4725,-0.059615762726913116,0.625,-0.08352368618547931,0.6153852887084063,0.2148148148148148,0.12048138678073883,0.8591439723968506,0.6622352004051208,-0.5417538285255432,-0.738662600517273,0.125,c1ccccc1
1,1074,CC(C)Cc1ccccc1,-4.119999885559082,-3.823177225705545,10,0,10,3,,,,,0.4190262407031392,,-0.9035253315161439,0.8271604938271605,0.7654320987654321,1.1040115356445312,0.08876519650220871,0.7971925139427185,0.30681902170181274,1.0152463912963867,,c1ccccc1
1,1078,Oc1c(Cl)c(Cl)cc(Cl)c1Cl,-3.369999885559082,-4.621412306708729,11,1,1,3,1.0,1.0,0.0,0.55,-0.19069251784911845,1.0,0.0955636965134993,0.1697265563446806,0.6651287945684318,0.16118034720420837,1.1215310096740723,0.7507429718971252,-0.5895626544952393,-0.9603506326675415,0.0,c1ccccc1
1,1079,CCCc1ccccc1,-3.369999885559082,-3.325026685883849,9,0,9,3,,,,,0.3053200599093529,,-0.8511953185351657,0.8305084745762713,0.6779661016949153,0.9528418779373169,0.05992026999592781,0.7440497875213623,0.2087920904159546,0.8929216265678406,,c1ccccc1
1,1083,Cc1cc(C)c(C)cc1C,-4.590000152587891,-3.3983507691260293,10,0,10,3,,,,,0.9428090415820632,,0.6643638388299197,-0.6237055560836822,0.9527240529235674,0.13673609495162964,0.8232006430625916,0.6387340426445007,-0.5019979476928711,-0.6864645481109619,,c1ccccc1
1,1089,CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C,-3.240000009536743,-3.6588994906666916,20,5,7,5,0.8285714285714286,0.9428571428571428,-0.11428571428571421,0.5128571428571429,0.32967922798932703,0.8285714285714286,0.3593044958982305,-0.35196374622356497,0.7507552870090636,0.39887571334838867,1.5574020147323608,0.519747257232666,-0.12087154388427734,-1.1585263013839722,0.17142857142857143,c1ccccc1
1,1094,c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1,-4.239999771118164,-4.516054252540993,19,3,13,5,0.6666666666666666,0.48717948717948717,0.17948717948717946,0.5103846153846154,-0.009995465895498209,0.8461538461538461,0.002726036153317694,-0.02177858439201452,0.04355716878402904,0.5158720016479492,0.6387368440628052,0.6893846392631531,-0.17351263761520386,-0.12286484241485596,0.3333333333333333,c1ccccc1
1,1114,CCCCc1ccccc1,-4.059999942779541,-3.951009319911271,10,0,10,3,,,,,0.33640838925292005,,-0.8088605066072495,0.8379244074402946,0.6932515337423313,1.485619068145752,0.10305946320295334,0.8288144469261169,0.656804621219635,1.3825596570968628,,c1ccccc1
1,1121,N#Cc1ccccc1C#N,-2.380000114440918,-3.558617314912283,10,2,6,3,1.0,1.0,0.0,0.4954166666666667,-0.1524739479750804,1.0,-0.1524739479750804,0.5926038829737886,0.8916451401205645,0.06924322247505188,0.6435211896896362,0.7736436724662781,-0.7044004201889038,-0.5742779970169067,0.0,c1ccccc1
1,1122,Cc1cccc(c1)N(=O)=O,-2.440000057220459,-2.9701047455297167,10,3,6,3,0.8888888888888888,0.9444444444444444,-0.05555555555555558,0.5083333333333333,0.8406253177443223,0.5,0.24465960740319828,0.16363636363636364,0.8181818181818182,0.3599371612071991,0.36845663189888,0.5099265575408936,-0.14998939633369446,-0.008519470691680908,0.1111111111111111,c1ccccc1
1,1127,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,-4.521999835968018,-5.3054251172701825,19,4,3,5,0.8333333333333334,1.0,-0.16666666666666663,0.4887499999999999,0.3684793786265526,0.8333333333333334,0.36243828299938274,-0.34916446789797706,0.5459341186749567,0.5421046614646912,2.672638177871704,1.0795189142227173,-0.5374142527580261,-2.130533456802368,0.16666666666666666,c1ccccc1
2,0,OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O ,-0.7699999809265137,-1.4531938568173233,32,12,6,8,0.3055555555555556,0.0,0.3055555555555556,0.5212500000000001,-0.35676866712348476,0.75,0.21237124342982175,0.6330275229357798,0.4256880733944954,0.4171697199344635,0.1594836562871933,0.3400034010410309,0.07716631889343262,0.2576860785484314,1.0,c1ccc(COC2CCCC(COC3CCCCO3)O2)cc1
2,6,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl,-7.320000171661377,-7.3050190600870195,17,0,7,5,,,,,0.8732493907445832,,0.965452622054598,0.7221207653635109,0.5448954489544895,2.267690658569336,0.6292555332183838,1.6994529962539673,0.5682376623153687,1.6384351253509521,,c1ccc(-c2ccccc2)cc1
2,9,COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C ,-4.420000076293945,-4.851419695773414,29,6,12,8,0.2916666666666667,0.4444444444444444,-0.15277777777777773,0.5065972222222223,-0.29483356197741917,1.0,0.7391603737733289,0.41843272548053234,-0.05321507922029955,1.8770819902420044,0.985678493976593,0.8798105120658875,0.9972714781761169,0.8914034962654114,0.7083333333333334,O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3
2,10,O=C1CCCN1,1.070000171661377,-0.6862581580730085,6,2,2,2,0.0,1.0,-1.0,0.5625,-0.5797710356524485,1.0,0.17393131069573453,-0.3714285714285715,-0.08571428571428573,0.18445000052452087,0.2998177707195282,0.23705491423606873,-0.05260491371154785,-0.11536777019500732,1.0,O=C1CCCN1
2,20,Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl ,-7.429999828338623,-7.2809076946332905,17,0,7,5,,,,,0.9083871344750154,,0.8905506409509619,0.9068627450980394,0.4534313725490197,2.3082640171051025,0.6214320063591003,1.7027723789215088,0.6054916381835938,1.6868319511413574,,c1ccc(-c2ccccc2)cc1
2,28,ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,-6.900000095367432,-6.9257290851033915,18,0,11,5,,,,,0.542780070594003,,0.21620654951553195,0.9799627127989284,0.3502645502645502,2.452678680419922,0.6189620494842529,1.5015640258789062,0.9511146545410156,1.833716630935669,,C=C(c1ccccc1)c1ccccc1
2,34,Cc1cccc2c1Cc3ccccc32,-5.21999979019165,-5.811741132437653,14,0,14,4,,,,,-0.3542725063531458,,0.037789067344335556,0.7802197802197802,0.4461538461538462,2.9915688037872314,0.5974894165992737,1.336008906364441,1.6555598974227905,2.3940794467926025,,c1ccc2c(c1)Cc1ccccc1-2
2,40,c1c(Cl)cccc1c2ccccc2,-4.880000114440918,-4.737084303108889,13,0,11,4,,,,,0.7990812198952993,,0.7788513155941524,0.8839779005524862,0.43646408839779005,2.914632797241211,0.5249632000923157,1.230228304862976,1.6844044923782349,2.38966965675354,,c1ccc(-c2ccccc2)cc1
2,43,CC(C)C1CCC(C)CC1O ,-2.5299999713897705,-3.019401368163628,11,1,9,3,0.2222222222222222,0.1111111111111111,0.1111111111111111,0.5205555555555555,-0.5022716377647443,1.0,0.41186274296709036,-0.11415525114155252,0.31506849315068497,0.8527365326881409,1.032997727394104,0.6261224746704102,0.2266140580177307,-0.18026119470596313,0.3333333333333333,C1CCCCC1
2,48,COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C ,-4.760000228881836,-4.020195421407337,25,8,10,7,0.275,0.925,-0.65,0.47624999999999995,-0.20568575787980045,1.0,0.7377242808377508,0.534077821650336,-0.1313053620639975,0.8196905255317688,0.5036308765411377,0.7549105286598206,0.06477999687194824,0.3160596489906311,0.825,C1=CC(c2ccccc2)C=CN1
2,52,c1ccc2c(c1)ccc3c4ccccc4ccc23,-8.057000160217285,-6.8650329296352215,18,0,18,5,,,,,0.27329251120456616,,0.8211562620230874,0.7307696255904318,-0.06548860087083529,3.6188135147094727,0.8036500215530396,1.496139645576477,2.122673988342285,2.8151636123657227,,c1ccc2c(c1)ccc1c3ccccc3ccc21
2,53,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O ,-2.5230000019073486,-3.310611777222723,14,4,4,4,0.25,1.0,-0.75,0.520625,0.2879377767249482,0.9375,0.1794073839593908,0.4461538461538462,-0.18681318681318684,0.7244082093238831,0.5772107839584351,0.6798498034477234,0.04455840587615967,0.147197425365448,0.3125,O=c1cc[nH]c(=O)[nH]1
2,54,Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,-8.600000381469727,-7.888266924947224,18,0,6,5,,,,,0.9572923632468034,,0.8555690033907762,0.8726712750448524,0.47284020812589567,2.3269035816192627,0.8831618428230286,1.7747191190719604,0.5521844625473022,1.443741798400879,,c1ccc(-c2ccccc2)cc1
2,58,Cc1cc2c3ccccc3ccc2c4ccccc14,-6.570000171661377,-7.355083321043695,19,0,19,5,,,,,0.23636738199149945,,0.6942234519212116,0.7402204238122653,0.13011000323541005,3.1038177013397217,0.7951555848121643,1.5507420301437378,1.5530756711959839,2.308662176132202,,c1ccc2c(c1)ccc1c3ccccc3ccc21
2,60,Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,-9.149999618530273,-9.215363411481015,20,0,4,5,,,,,0.9367274931212052,,0.8133899414589826,0.7000797896860657,0.45050733997212816,2.266765594482422,1.3954273462295532,1.8987482786178589,0.368017315864563,0.8713382482528687,,c1ccc(-c2ccccc2)cc1
2,64,O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2,-2.809999942779541,-2.8999653978733066,19,7,6,5,0.07142857142857142,0.8571428571428571,-0.7857142857142857,0.4896428571428571,-0.49317760624513507,0.5,-0.03606417595942488,0.05975395430579965,0.4235500878734622,0.8952780961990356,0.5182018876075745,0.7538807392120361,0.1413973569869995,0.3770762085914612,0.6904761904761905,O=C(Cn1ccnc1)NCc1ccccc1
2,69,Clc1ccccc1c2ccccc2Cl ,-5.269999980926514,-5.243494121442957,14,0,10,4,,,,,0.8621238369965702,,0.787232288522135,0.7125455702369831,0.5315617877420723,2.885051965713501,0.549854040145874,1.2536084651947021,1.6314435005187988,2.335197925567627,,c1ccc(-c2ccccc2)cc1
2,71,Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2,-5.460000038146973,-4.6889801452110405,18,4,7,5,0.0,0.75,-0.75,0.48625,0.43730926449377183,1.0,0.9258157111721802,0.5056876938986556,0.3609100310237848,1.7232253551483154,0.5226765275001526,0.8314977884292603,0.8917275667190552,1.2005488872528076,0.9642857142857143,c1ccc(Oc2ccccc2)cc1
2,72,CC1(C)C2CCC1(C)C(=O)C2,-1.9600000381469727,-2.7763415770998963,11,1,9,3,0.0,1.0,-1.0,0.4955555555555555,-0.8538617842000652,1.0,0.35661286281296845,0.634703196347032,-0.2054794520547945,0.2770700752735138,0.6810737252235413,0.697706401348114,-0.4206363260746002,-0.40400364995002747,0.3333333333333333,O=C1CC2CCC1C2
2,77,Clc1cccc(c1)c2cc(Cl)ccc2Cl ,-6.010000228881836,-6.111744528246739,15,0,9,4,,,,,0.8839840917409829,,0.8839840917409829,0.964221824686941,0.4669051878354204,2.1535823345184326,0.46768251061439514,1.2392621040344238,0.9143202304840088,1.6858998537063599,,c1ccc(-c2ccccc2)cc1
2,79,CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,-3.493000030517578,-3.646933059762124,22,5,7,6,0.4,0.34285714285714286,0.05714285714285716,0.4988571428571429,-0.02905268473369375,1.0,0.5856109785536702,0.583286278938453,-0.009599096555618296,0.589784562587738,0.3346121311187744,0.6745305061340332,-0.08474594354629517,0.2551724314689636,0.2571428571428571,c1ccc(C2(Cn3cncn3)OCCO2)cc1
2,81,Cc1ncnc2nccnc12,-0.4660000801086426,-0.4340189348592238,11,4,1,3,1.0,1.0,0.0,0.4925,-0.6451078048067753,1.0,0.11772040233700277,0.07272727272727274,-0.009090909090909092,0.240818589925766,0.2701786458492279,0.3158752918243408,-0.07505670189857483,-0.029360055923461914,0.0,c1cnc2ncncc2n1
2,86,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3,-6.875999927520752,-6.858385088246552,33,5,19,9,0.17894736842105263,0.3894736842105263,-0.21052631578947367,0.4776315789473684,-0.26987390195405286,0.8736842105263158,0.18544118406823595,0.4188691870190699,0.5513549682167949,2.0533738136291504,1.0255894660949707,1.4403884410858154,0.612985372543335,1.0277843475341797,0.8105263157894737,O=C(Cc1ccccc1)OCc1cccc(Oc2ccccc2)c1
2,88,CC(C)C1CCC(C)CC1=O,-2.3499999046325684,-3.364575494020369,11,1,9,3,0.0,1.0,-1.0,0.5305555555555557,-0.6830894273600523,1.0,0.31140841541414144,0.7625570776255707,-0.7899543378995434,0.21845240890979767,0.7930570244789124,0.8205018043518066,-0.6020494103431702,-0.5746046304702759,0.1111111111111111,O=C1CCCCC1
2,89,CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 ,-5.360000133514404,-3.9736811679508164,19,4,7,5,0.17857142857142858,0.5,-0.3214285714285714,0.520357142857143,0.08211863885789598,0.9642857142857143,0.6997936180933744,0.5456140350877193,0.27543859649122804,1.0869419574737549,0.37770575284957886,0.6965627074241638,0.39037925004959106,0.709236204624176,0.6785714285714286,O=C1Nc2ccccc2Nc2ncccc21
2,91,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O ,-3.4600000381469727,-3.9849356847752624,17,4,9,5,0.5,1.0,-0.5,0.4850000000000001,0.072330223229268,1.0,0.6659150457333616,0.6519348071985321,-0.5456776010319775,0.3208996057510376,0.591816782951355,0.8855878710746765,-0.5646882653236389,-0.2709171772003174,0.16666666666666666,O=C1CC(=O)NC(=S)N1
2,92,c1ccc2c(c1)c3cccc4cccc2c34,-6.0,-6.475944263557613,16,0,16,4,,,,,0.16483462055437575,,0.8241731027718786,0.898959881129272,0.5928677563150073,2.675034999847412,0.5730145573616028,1.192367434501648,1.4826675653457642,2.102020502090454,,c1ccc2c(c1)-c1cccc3cccc-2c13
2,97,Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2,-7.25,-6.7480360289550365,16,0,8,4,,,,,0.93030610930681,,0.8842513514203344,0.9529411764705882,0.3941176470588235,1.9797724485397339,0.49455296993255615,1.296085238456726,0.6836872100830078,1.4852194786071777,,c1ccc(-c2ccccc2)cc1
2,101,c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) ,-5.429999828338623,-3.6400218494771126,14,2,0,4,,,,,0.5069170834873304,,0.8690007145497094,-0.5327443515790528,-0.5343733253617492,0.1333940625190735,1.1945809125900269,0.7349140644073486,-0.6015200018882751,-1.0611867904663086,,c1ccc2nccnc2c1
2,102,C1OC(O)C(O)C(O)C1O,0.3899998664855957,-0.262502392386347,10,5,0,3,,,,,0.8016701479556925,,0.6788335930269976,-0.22424242424242422,0.06666666666666665,0.11396735906600952,0.2556324601173401,0.1622970551252365,-0.04832969605922699,-0.14166510105133057,,C1CCOCC1
2,107,Cc1c[nH]c(=O)[nH]c1=O ,-1.50600004196167,-1.3984026372276255,9,4,2,3,0.5,0.5,0.0,0.4575,0.497930188816136,1.0,-0.7173570516842638,0.7,0.06666666666666667,0.6716750264167786,0.002624225802719593,0.4628843367099762,0.20879068970680237,0.6690508127212524,0.75,O=c1cc[nH]c(=O)[nH]1
2,116,c1ccc2cnccc2c1,-1.4500000476837158,-1.60919170060773,10,1,7,3,0.0,0.0,0.0,0.53,-0.4057513356003446,1.0,0.8115026712006892,0.8414634146341463,0.4024390243902439,1.1737816333770752,0.2276037335395813,0.5092847347259521,0.664496898651123,0.9461778998374939,0.7142857142857143,c1ccc2cnccc2c1
2,119,Clc1ccccc1c2ccccc2,-4.539999961853027,-4.583659151589447,13,0,11,4,,,,,0.7990812198952993,,0.7788513155941524,0.7513812154696132,0.4419889502762431,2.875861644744873,0.5625830888748169,1.2032222747802734,1.6726393699645996,2.3132786750793457,,c1ccc(-c2ccccc2)cc1
2,134,CC1=CCC(CC1)C(C)=C,-4.260000228881836,-4.049950634093383,10,0,10,3,,,,,0.5427204202399745,,0.3819143697985006,0.9515151515151514,-0.1515151515151515,1.3553733825683594,0.6857783794403076,0.9648681879043579,0.39050519466400146,0.6695950031280518,,C1=CCCCC1
2,145,Oc2ncc1nccnc1n2,-1.9470000267028809,-0.7650597280332501,11,5,0,3,,,,,-0.26840251732836634,,0.4190846323197299,-0.07272727272727274,0.6545454545454547,0.3351447880268097,0.3178930878639221,0.3001077175140381,0.035037070512771606,0.017251700162887573,,c1cnc2ncncc2n1
2,149,Fc1c[nH]c(=O)[nH]c1=O ,-1.0770000219345093,-1.8678051921942678,9,4,0,3,,,,,0.6245226097015943,,-0.497930188816136,0.5166666666666667,0.7,0.7018131017684937,0.023003391921520233,0.6290163397789001,0.0727967619895935,0.6788097023963928,,O=c1cc[nH]c(=O)[nH]1
2,160,CSc1nnc(c(=O)n1N)C(C)(C)C,-2.253000020980835,-2.43305435827105,14,5,4,4,0.4,1.0,-0.6,0.47974999999999995,0.5011185571603602,1.0,0.33519324607687656,-0.1745865945994738,-0.1574279379157428,0.38505977392196655,0.6887814998626709,0.3905826210975647,-0.0055228471755981445,-0.30372172594070435,0.2,O=c1cnnc[nH]1
2,161,Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1,-6.010000228881836,-5.0655374683732415,26,4,18,7,0.125,0.16666666666666666,-0.04166666666666666,0.49395833333333333,-0.34706421326491327,1.0,0.41633361536822727,0.6044125280803312,0.33903523776941497,1.4346867799758911,0.8054453730583191,0.9443368315696716,0.4903499484062195,0.629241406917572,0.875,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
2,166,Clc1ccc(cc1)c2ccccc2Cl ,-5.28000020980835,-5.331626247134247,14,0,10,4,,,,,0.8621238369965702,,0.7837489427241547,0.7571743929359823,0.41280353200882997,2.502397060394287,0.5145840644836426,1.1919903755187988,1.3104066848754883,1.9878129959106445,,c1ccc(-c2ccccc2)cc1
2,172,CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C ,-4.650000095367432,-4.713859498926999,23,2,19,6,0.13157894736842105,0.5526315789473685,-0.42105263157894746,0.5071052631578948,-0.3097784708172641,1.0,0.3002630911675871,0.5770750988142292,0.007905138339920948,0.7116218209266663,1.0205942392349243,0.8805590271949768,-0.16893720626831055,-0.30897241830825806,1.0,C1=C2CCCCC2C2CCC3CCCC3C2C1
2,181,CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3,-8.600000381469727,-5.506205393630285,28,3,19,7,0.2982456140350877,0.22807017543859648,0.07017543859649122,0.5353508771929826,-0.5093874772132556,1.0,0.3373752473937965,0.35598794190189087,0.5028775006851192,2.0488121509552,0.7360027432441711,0.9639697074890137,1.0848424434661865,1.3128094673156738,0.7894736842105263,c1ccc(CCOCc2cccc(Oc3ccccc3)c2)cc1
2,188,C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21,-7.320000171661377,-5.52344043662683,30,3,22,8,0.19696969696969696,0.4393939393939394,-0.24242424242424243,0.5234848484848483,-0.3591865953115424,1.0,0.560190690016829,0.19332591768631813,0.11902113459399331,0.7207515239715576,1.3874571323394775,1.0350936651229858,-0.3143421411514282,-0.6667056083679199,0.4393939393939394,C1=C2CCCCC2CC2CCC3C4CC5OCCCC5OC4CC3C12
2,206,O=c1[nH]cnc2nc[nH]c12 ,-2.2960000038146973,-1.4617282631963608,10,5,0,3,,,,,0.22726620572357106,,0.09469425238482126,0.08536585365853659,0.7926829268292683,0.5053743720054626,0.1343180239200592,0.5369535684585571,-0.03157919645309448,0.37105634808540344,,O=c1[nH]cnc2nc[nH]c12
2,213,CC12CCC(CC1)C(C)(C)O2 ,-1.6399999856948853,-2.7239797930633043,11,1,8,3,0.0,1.0,-1.0,0.47125,-0.8666902986261695,1.0,0.3296613405817332,0.3640552995391705,0.39170506912442393,0.5635037422180176,0.3304952383041382,0.4928261935710907,0.07067754864692688,0.2330085039138794,0.0,C1CC2CCC1CO2
2,215,Clc1ccc(cc1)c2ccc(Cl)cc2 ,-6.559999942779541,-5.415873282560732,14,0,10,4,,,,,0.8737746874772657,,0.8818095663215217,0.9908881926992767,0.18536245637099635,2.3009262084960938,0.48059967160224915,1.2282739877700806,1.0726522207260132,1.820326566696167,,c1ccc(-c2ccccc2)cc1
2,220,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,-8.803999900817871,-7.930570126375027,20,0,20,5,,,,,0.2877772315344771,,0.8633316946034314,0.9627329192546584,0.6273291925465839,2.922449827194214,0.654289960861206,1.6444578170776367,1.2779920101165771,2.268159866333008,,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
2,224,COc2cnc1ncncc1n2,-1.1390000581741333,-1.0961977738776565,12,5,0,3,,,,,-0.6860656968744596,,0.4813235779119246,0.6223776223776225,0.04895104895104895,0.062118690460920334,0.0065878708846867085,0.2714853584766388,-0.20936666429042816,0.05553082004189491,,c1cnc2ncncc2n1
2,230,OC1CCCCC1,-0.440000057220459,-1.4509936434140416,7,1,5,2,0.4,0.0,0.4,0.546,-0.4082482904638631,1.0,0.8017837257372733,-0.43643578047198484,0.44444444444444453,0.6753879189491272,0.5745636224746704,0.3099766671657562,0.36541125178337097,0.10082429647445679,0.4,C1CCCCC1
2,234,Cc1ccc(cc1)c2ccccc2,-4.619999885559082,-4.490847268443958,13,0,13,4,,,,,-0.15214515486254612,,0.151934281365691,0.49930699897395464,0.3944444444444444,2.558375358581543,0.716471254825592,1.2430675029754639,1.315307855606079,1.8419041633605957,,c1ccc(-c2ccccc2)cc1
2,240,O=C1CCCCC1,-0.5999999046325684,-1.2276528288793764,7,1,5,2,0.0,1.0,-1.0,0.516,-0.7711356597650746,1.0,0.764093177458341,0.44038550605054433,-0.7777777777777779,0.6555338501930237,0.2769189476966858,0.49795475602149963,0.15757909417152405,0.3786149024963379,0.4,O=C1CCCCC1
2,248,Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34,-4.090000152587891,-4.0310664001507055,23,4,10,6,0.1,0.25,-0.15,0.51475,0.030689136881470687,0.8,0.5202060251711589,0.7717391304347826,0.4298418972332016,0.44637367129325867,0.5194231867790222,0.6149358153343201,-0.1685621440410614,-0.07304951548576355,0.275,c1ccc(C2=NCc3nncn3-c3ccccc32)cc1
2,259,Cc1c2ccccc2c(C)c3ccc4ccccc4c13,-7.019999980926514,-7.67995238906763,20,0,20,5,,,,,-0.1373671759279919,,0.6216573937155796,0.6769811320754718,0.1335849056603774,2.7513794898986816,0.7606955766677856,1.476925253868103,1.2744542360305786,1.990683913230896,,c1ccc2cc3c(ccc4ccccc43)cc2c1
2,260,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,-6.340000152587891,-5.150802407482206,23,5,8,6,0.3,0.35,-0.04999999999999999,0.517375,0.16053775092654804,1.0,0.25808170563666116,0.6646840352824817,0.2378592666005947,2.796417236328125,0.5405176877975464,0.884930431842804,1.9114868640899658,2.255899429321289,0.85,O=C1NC(=O)c2ccccc21
2,265,OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F,-3.369999885559082,-2.822337586695674,22,4,10,6,0.05,0.0,0.05,0.514125,-0.3561546952192073,1.0,0.351398038187899,0.47540983606557374,0.6167326172979084,0.647364616394043,0.5565555691719055,0.712019681930542,-0.06465506553649902,0.09080904722213745,0.25,c1ccc(C(Cn2cncn2)c2ccccc2)cc1
2,270,CCSC(=O)N(CC)C1CCCCC1 ,-3.4000000953674316,-3.51201020027941,14,2,7,4,0.0,1.0,-1.0,0.4660714285714285,-0.044746901082272285,1.0,0.26112804441010684,0.6063950763905752,-0.39072847682119205,0.09109188616275787,0.6063421964645386,0.7982897162437439,-0.7071978449821472,-0.5152503252029419,0.0,C1CCCCC1
2,288,CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 ,-5.1529998779296875,-3.58369248712528,21,5,8,6,0.3,0.45,-0.15000000000000002,0.48350000000000004,-0.17027467105758107,0.925,0.7210477416707567,0.2584415584415584,-0.07012987012987014,0.7014347314834595,0.3130417466163635,0.6129343509674072,0.08850038051605225,0.38839298486709595,0.65,O=C1Nc2ccccc2Nc2ncccc21
2,289,Cc1ccc2c(ccc3ccccc32)c1,-5.840000152587891,-6.020198868028851,15,0,15,4,,,,,0.07743821886422612,,0.5950515765356323,0.7428571428571428,-0.024999999999999998,2.8597540855407715,0.6540054082870483,1.3312546014785767,1.5284994840621948,2.2057485580444336,,c1ccc2c(c1)ccc1ccccc12
2,297,Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,-9.15999984741211,-9.221824272354533,20,0,4,5,,,,,0.9349610810400252,,0.8075237009665562,0.8293060821215523,0.1870286576168929,2.2243220806121826,1.3724405765533447,1.8852554559707642,0.33906662464141846,0.8518815040588379,,c1ccc(-c2ccccc2)cc1
2,300,CCN2c1ccccc1N(C)C(=O)c3cccnc23 ,-3.3239998817443848,-3.514370715270681,19,4,8,5,0.125,0.5,-0.375,0.50609375,-0.3510575833514117,0.90625,0.6181862328938739,0.5381913959613697,0.12906057945566285,0.31401872634887695,0.32201600074768066,0.5663467645645142,-0.2523280382156372,-0.007997274398803711,0.6875,O=C1Nc2ccccc2Nc2ncccc21
2,304,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,-4.639999866485596,-4.0939790728109795,12,0,0,3,,,,,0.9669875568304562,,0.9428090415820635,0.7777777777777779,0.8736977528572244,0.8558748960494995,0.506447434425354,0.6825106739997864,0.17336422204971313,0.3494274616241455,,C1CCCCC1
2,312,C/C1CCC(\C)CC1,-4.46999979019165,-3.9795357103002065,8,0,8,2,,,,,0.2721655269759086,,-0.2721655269759086,0.7777777777777778,-0.7777777777777778,0.7253073453903198,0.6240047216415405,0.6584653258323669,0.06684201955795288,0.1013026237487793,,C1CCCCC1
2,313,c1cnc2c(c1)ccc3ncccc23,-2.680000066757202,-2.6342133550583364,14,2,8,4,0.0,0.0,0.0,0.49375,-0.47439956266310473,1.0,0.8894991799933214,0.5076923076923077,0.7978021978021977,0.4509929120540619,0.3423461318016052,0.5011007785797119,-0.050107866525650024,0.10864678025245667,0.625,c1cnc2c(c1)ccc1ncccc12
2,317,O=c1cc[nH]c(=O)[nH]1 ,-1.4880000352859497,-1.2899670498786584,8,4,1,2,0.5,0.0,0.5,0.505,0.3903600291794133,1.0,-0.8295150620062534,0.7142857142857144,0.4523809523809524,0.5515364408493042,0.08353696763515472,0.41643989086151123,0.13509654998779297,0.4679994583129883,1.0,O=c1cc[nH]c(=O)[nH]1
2,319,Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl ,-7.210000038146973,-7.3225569203081005,17,0,7,5,,,,,0.9446391219587391,,0.8732493907445832,0.9116564417177915,0.4355828220858896,2.3123209476470947,0.6732885241508484,1.7546954154968262,0.5576255321502686,1.6390323638916016,,c1ccc(-c2ccccc2)cc1
2,322,O=C(Nc1ccccc1)Nc2ccccc2,-3.1500000953674316,-3.3611352805666104,16,3,10,4,0.0,1.0,-1.0,0.48699999999999993,0.13263231739816822,1.0,0.2807671134532652,0.7838660578386607,-0.589041095890411,1.756123661994934,0.41705307364463806,0.8846051692962646,0.8715184926986694,1.3390705585479736,1.0,O=C(Nc1ccccc1)Nc1ccccc1
2,324,Clc1ccc(cc1)c2cccc(Cl)c2Cl ,-6.289999961853027,-5.990898565254666,15,0,9,4,,,,,0.9038032749836176,,0.8847758376155416,0.949820788530466,0.4874551971326165,2.1960082054138184,0.469865620136261,1.2994886636734009,0.8965195417404175,1.7261426448822021,,c1ccc(-c2ccccc2)cc1
2,336,o1c2ccccc2c3ccccc13,-4.599999904632568,-3.588420015820849,13,1,10,4,0.0,0.0,0.0,0.48550000000000004,-0.2501851166488378,1.0,0.25088298443860113,0.02231522393518903,0.770515348851965,1.1294306516647339,0.490366667509079,0.6402648687362671,0.4891657829284668,0.6390639543533325,0.2,c1ccc2c(c1)oc1ccccc12
2,341,OCC1OC(O)C(O)C(O)C1O,0.7400000095367432,-0.08750732825660767,12,6,0,3,,,,,0.8746562720817173,,0.6635323443378546,0.0979020979020979,0.034965034965034975,0.11141803860664368,0.19067178666591644,0.20708470046520233,-0.09566666185855865,-0.07925374805927277,,C1CCOCC1
2,363,C1CCC=CC1,-2.5899999141693115,-2.622812731203301,6,0,6,2,,,,,0.8660254037844388,,-0.8528028654224417,-0.9847319278346619,0.5000000000000001,0.6290975213050842,0.8464214205741882,0.6908406615257263,-0.06174314022064209,-0.217323899269104,,C1=CCCCC1
2,370,CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C,-1.8769999742507935,-2.821858734156873,17,6,4,5,0.3333333333333333,0.8333333333333334,-0.5,0.5202083333333333,0.0986437248041056,1.0,0.6017267213050442,-0.09113300492610836,-0.2610837438423645,1.3932725191116333,0.46611660718917847,0.47592693567276,0.9173455834388733,0.9271559119224548,0.3333333333333333,O=C1NCCN1c1nncs1
2,386,Nc1nccs1 ,-0.3600001335144043,-1.1817639340360284,6,2,0,2,,,,,-0.5217939320872036,,0.753702346348183,0.08571428571428573,-0.3142857142857143,0.7555527687072754,0.08018966764211655,0.4767265319824219,0.2788262367248535,0.6753631234169006,,c1cscn1
2,394,CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2,-3.3499999046325684,-3.6438709117889996,20,3,13,5,0.10256410256410256,1.0,-0.8974358974358975,0.49717948717948723,-0.21104778992141562,1.0,-0.027387881134840194,0.785498489425982,0.01963746223564955,1.0782814025878906,0.4753800630569458,0.8075087070465088,0.27077269554138184,0.6029013395309448,0.9487179487179487,O=C(NCc1ccccc1)Nc1ccccc1
2,397,Clc1ccc(cc1Cl)c2ccccc2 ,-6.389999866485596,-5.393526830750012,14,0,10,4,,,,,0.8621238369965702,,0.7837489427241547,0.8366445916114791,0.4172185430463576,2.3127570152282715,0.559621274471283,1.2594345808029175,1.053322434425354,1.7531356811523438,,c1ccc(-c2ccccc2)cc1
2,400,CC1=C(SCCO1)C(=O)Nc2ccccc2,-3.140000104904175,-2.58440824453516,16,3,6,4,0.0,0.7222222222222222,-0.7222222222222222,0.4633333333333334,-0.13324846444057378,1.0,0.6602536271718319,0.6342182890855457,-0.1327433628318584,0.9983473420143127,0.23082034289836884,0.3746858537197113,0.6236615180969238,0.7675269842147827,0.9444444444444444,O=C(Nc1ccccc1)C1=COCCS1
2,411,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O ,-3.359999895095825,-3.7340951670248144,16,4,8,4,0.5,1.0,-0.5,0.4803125,0.048583095492356176,1.0,0.7870177607225426,0.6759941089837996,-0.46278568203239534,0.15562638640403748,0.29726630449295044,0.6710785627365112,-0.5154521465301514,-0.14163991808891296,0.1875,O=C1CC(=O)NC(=S)N1
2,415,C1CCOC1,0.49000000953674316,-0.8397514890729763,5,1,2,2,0.0,1.0,-1.0,0.52,-1.0,1.0,0.6666666666666666,-0.6666666666666666,-0.6666666666666666,0.12221240252256393,0.4169256091117859,0.19557753205299377,-0.07336512953042984,-0.29471319913864136,0.0,C1CCOC1
2,417,Clc1cccc(c1Cl)c2cccc(Cl)c2Cl,-7.28000020980835,-6.557437212810935,16,0,8,4,,,,,0.9231337330547026,,0.8894991799933214,0.9502621934663977,0.6148148148148148,1.9441372156143188,0.45960313081741333,1.2645591497421265,0.6795780658721924,1.4845340251922607,,c1ccc(-c2ccccc2)cc1
2,418,CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 ,-3.809999942779541,-4.682118872405075,23,4,15,6,0.5,0.6666666666666666,-0.16666666666666663,0.46724999999999994,-0.12542823557693875,0.9666666666666667,0.46141274630918944,0.7783635995711924,0.19950002493750468,1.0149787664413452,0.6156817674636841,0.8112018704414368,0.20377689599990845,0.39929699897766113,0.7666666666666667,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1
2,427,C1SC(=S)NC1(=O),-1.7699999809265137,-2.1979488779393517,7,2,0,2,,,,,0.6546536707079773,,0.5637295497763137,0.8571428571428573,-0.28571428571428575,0.9198793768882751,0.04730755090713501,0.3854537308216095,0.5344256162643433,0.8725718259811401,,O=C1CSC(=S)N1
2,429,ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl,-5.258999824523926,-5.855344988570845,21,1,0,6,,,,,-0.8244165280682337,,0.830380816158183,0.8282939550304911,0.5942224427654916,1.4065817594528198,0.9708890318870544,1.3908103704452515,0.01577138900756836,0.4356927275657654,,O=C1C2C3C4CC5C3C1C5C42
2,431,C1CCCCC1,-3.0999999046325684,-3.0657264748673216,6,0,6,2,,,,,,,,,,0.8258645534515381,0.8258645534515381,0.8258647918701172,-2.384185791015625e-07,0.0,,C1CCCCC1
2,434,CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O,-5.239999771118164,-4.333830608870998,20,2,16,5,0.0,0.5,-0.5,0.4796875,-0.29454238445055925,1.0,0.2564878128161201,0.7037593984962407,-0.2902255639097744,0.12963177263736725,0.5634149312973022,0.725370466709137,-0.5957387089729309,-0.4337831735610962,1.0,O=C1CCC2c3ccc4ccccc4c3CCC12
2,479,Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,-7.321000099182129,-7.866223290361043,27,2,9,7,0.3888888888888889,1.0,-0.6111111111111112,0.4524999999999999,-0.10481990858725372,1.0,0.22239238765544928,0.3606607693985248,0.08933761768903589,2.078141212463379,1.1577504873275757,1.6870579719543457,0.3910832405090332,0.9203907251358032,0.6111111111111112,O=C(OCc1ccccc1)C1CC1
2,497,c1ccc2cc3c4cccc5cccc(c3cc2c1)c45,-8.489999771118164,-8.095645646150992,20,0,20,5,,,,,0.30196542818531547,,0.8529239019030639,0.9773253797725322,0.2469789224093649,2.8954319953918457,0.7084509134292603,1.568996787071228,1.3264352083206177,2.186981201171875,,c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12
2,499,C1Cc2cccc3cccc1c23,-4.630000114440918,-4.997376685900217,12,0,12,3,,,,,-0.575790622540542,,0.575790622540542,0.9359430604982207,-0.09608540925266904,2.45741868019104,0.28764989972114563,1.0330835580825806,1.4243351221084595,2.169768810272217,,c1cc2c3c(cccc3c1)CC2
2,500,CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O,-6.340000152587891,-5.150802407482206,23,5,8,6,0.3,0.35,-0.04999999999999999,0.522,0.16053775092654804,1.0,0.25808170563666116,0.6646840352824817,0.2378592666005947,2.796417236328125,0.5405176877975464,0.9583732485771179,1.8380439281463623,2.255899429321289,0.85,O=C1NC(=O)c2ccccc21
2,502,Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O,-2.819999933242798,-3.614286147804265,16,5,3,4,0.0,0.4,-0.4,0.4793333333333334,0.45004699597773773,0.4,0.5092637059748085,0.3588235294117647,0.3058823529411765,1.0510613918304443,0.2111673504114151,0.6597716808319092,0.39128971099853516,0.8398940563201904,0.4,O=c1[nH]c(=O)n(-c2ccccc2)o1
2,503,Oc1ccc(cc1)c2ccccc2,-3.4800000190734863,-2.7837661287077533,13,1,11,4,0.0,0.0,0.0,0.4768181818181818,0.29414729940092255,1.0,0.611113442826446,0.6934819430193815,0.861111111111111,0.9842604994773865,0.5235679745674133,0.8929543495178223,0.09130614995956421,0.46069252490997314,1.0,c1ccc(-c2ccccc2)cc1
2,507,COc1ncnc2nccnc12 ,-1.1100000143051147,-1.045046289632884,12,5,0,3,,,,,-0.6860656968744596,,0.2729894919500468,0.25874125874125875,-0.0979020979020979,0.09027647227048874,0.06120727211236954,0.24231499433517456,-0.15203851461410522,0.0290692001581192,,c1cnc2ncncc2n1
2,511,CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O,-1.9809999465942383,-2.4013634412031553,23,8,4,6,0.40625,0.3125,0.09375,0.50625,-0.08329251945298656,0.9375,0.026276806732192192,0.5138339920948617,-0.058300395256917006,0.03209494799375534,0.1772223860025406,0.5963480472564697,-0.5642530918121338,-0.14512744545936584,0.8125,O=c1cc[nH]c(=O)[nH]1
2,512,Cc1c[nH]c2ccccc12 ,-2.4200000762939453,-3.2984003534082387,10,1,7,3,0.42857142857142855,0.14285714285714285,0.2857142857142857,0.5157142857142857,-0.2075997184430728,1.0,0.48007434889960576,0.5393939393939393,0.06666666666666665,2.246211528778076,0.29404696822166443,0.8688308596611023,1.377380609512329,1.9521645307540894,0.8571428571428571,c1ccc2[nH]ccc2c1
2,513,COc2ncc1nccnc1n2,-1.1100000143051147,-1.1139303674645173,12,5,0,3,,,,,-0.5890825878922062,,0.3591966999342721,0.5524475524475525,-0.16083916083916086,0.08809985965490341,0.0016946819378063083,0.23553210496902466,-0.14743223786354065,0.0864051803946495,,c1cnc2ncncc2n1
2,515,C1N(C(=O)NCC(C)C)C(=O)NC1,-2.1500000953674316,-1.596230758557513,13,5,3,4,0.2,1.0,-0.8,0.4646666666666667,-0.02781773006191384,1.0,-0.13352510429718648,0.21212121212121213,-0.3774104683195592,0.11186690628528595,0.587289571762085,0.45739734172821045,-0.3455304503440857,-0.4754226803779602,0.06666666666666667,O=C1NCCN1
2,517,CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2,-4.699999809265137,-3.462848234320847,22,5,10,6,0.02,0.66,-0.64,0.5073000000000001,-0.2360049988655864,1.0,0.573412105158357,0.08543140370117397,0.18392756083757783,1.59592866897583,0.5160917639732361,0.5985811352729797,0.9973475337028503,1.0798368453979492,0.94,c1ccc(Oc2ccccc2)cc1
2,518,CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C ,-3.5899999141693115,-2.943127227508182,20,6,8,5,0.10416666666666667,0.5625,-0.4583333333333333,0.5154166666666665,-0.3863927554379499,0.5,0.456714724627244,0.2560240963855422,-0.10090361445783133,0.34039661288261414,0.300103098154068,0.5623928308486938,-0.2219962179660797,0.04029351472854614,0.6041666666666666,O=S(Nc1ccno1)c1ccccc1
2,531,C1c2ccccc2c3ccccc13,-5.0,-5.390672413568721,13,0,13,4,,,,,-0.29590489063662595,,-0.20920883653774972,0.8611244001704438,0.7617757758812363,3.5466465950012207,0.5865418910980225,1.457399606704712,2.089246988296509,2.9601047039031982,,c1ccc2c(c1)Cc1ccccc1-2
2,532,CC1CCCCC1,-3.8499999046325684,-3.5389585390005167,7,0,7,2,,,,,0.2078698548207745,,-0.6236095644623236,1.0,-0.29629629629629634,0.7816072106361389,0.6640887260437012,0.7136093378067017,0.06799787282943726,0.11751848459243774,,C1CCCCC1
2,535,CC1CCCO1,0.1099998950958252,-1.0987114076688347,6,1,3,2,0.0,1.0,-1.0,0.4433333333333333,-0.8804062740424288,1.0,0.4553825555391872,-0.08571428571428573,0.028571428571428574,0.2080862820148468,0.28047600388526917,0.2361474633216858,-0.02806118130683899,-0.07238972187042236,0.0,C1CCOC1
2,547,Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl ,-6.570000171661377,-6.734953321544953,16,0,8,4,,,,,0.8849022542331128,,0.8849022542331128,0.9322533136966127,0.5670103092783505,1.9632452726364136,0.49198585748672485,1.3063368797302246,0.656908392906189,1.471259355545044,,c1ccc(-c2ccccc2)cc1
2,551,Cc2ncc1nccnc1n2,-0.11999988555908203,-0.4951337442613184,11,4,1,3,1.0,1.0,0.0,0.505,-0.5980196438719741,0.75,0.24956725295444593,0.41818181818181827,0.13636363636363638,0.24929609894752502,0.20605982840061188,0.2673741281032562,-0.0180780291557312,0.04323627054691315,0.0,c1cnc2ncncc2n1
2,552,CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C,-5.506999969482422,-5.01859669411966,25,3,19,7,0.03508771929824561,0.631578947368421,-0.5964912280701754,0.47596491228070176,-0.25643558004202965,1.0,0.03652145320659841,0.6507692307692308,-0.6115384615384616,0.07294383645057678,0.9665981531143188,0.895942211151123,-0.8229984045028687,-0.8936543464660645,0.3333333333333333,C1=C2CCC3C4CCCC4CCC3C2Cc2cnoc21
2,555,CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,-4.080999851226807,-5.167766100706763,55,14,24,14,0.20238095238095238,0.3958333333333333,-0.19345238095238093,0.5006696428571429,-0.5026930036323067,0.9642857142857143,0.621400339344669,0.008155164638224075,0.10035544811550005,0.19325940310955048,1.281589150428772,0.9530526995658875,-0.7597932815551758,-1.088329792022705,0.5654761904761905,O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1
2,559,Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl ,-7.800000190734863,-7.291941369227342,17,0,7,5,,,,,0.9262236279990691,,0.8727141474269083,0.9166666666666667,0.4191176470588236,2.3500635623931885,0.648535966873169,1.6670620441436768,0.6830015182495117,1.7015275955200195,,c1ccc(-c2ccccc2)cc1
2,560,Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl ,-8.010000228881836,-7.843993587359785,18,0,6,5,,,,,0.9582818129819833,,0.85690201225425,0.9455123030595839,0.5007776722666729,2.3437159061431885,0.8551152348518372,1.7491481304168701,0.5945677757263184,1.488600730895996,,c1ccc(-c2ccccc2)cc1
2,568,Nc1ccc(cc1)c2ccc(N)cc2,-2.700000047683716,-3.702873981494981,14,2,10,4,0.0,0.0,0.0,0.542,0.07943406249793324,1.0,0.8698387454508135,0.9322894108419552,0.16553287981859413,2.8555214405059814,0.5890664458274841,0.8884339332580566,1.9670875072479248,2.2664549350738525,1.0,c1ccc(-c2ccccc2)cc1
2,570,CCCCc1c(C)nc(NCC)[nH]c1=O,-3.0280001163482666,-3.1610334077649824,15,4,7,4,0.25,0.8928571428571429,-0.6428571428571429,0.5021428571428571,0.070401240924223,0.8928571428571429,0.33214944436043664,0.3071428571428571,-0.25,0.665297269821167,0.35900577902793884,0.6039483547210693,0.061348915100097656,0.30629149079322815,0.42857142857142855,O=c1ccnc[nH]1
2,579,c1ccc(cc1)c2ccc(cc2)c3ccccc3,-7.110000133514404,-5.980556718566673,18,0,18,5,,,,,0.10427294990624561,,0.7302967433402214,0.6275132275132275,0.6585938376418663,3.4656741619110107,0.785639226436615,1.311710238456726,2.153964042663574,2.680034875869751,,c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
2,585,Nc1c(C)c[nH]c(=O)n1 ,-1.4579999446868896,-1.43476407673647,9,4,2,3,0.5,0.5,0.0,0.49625,0.23431167445160245,0.75,0.17573375583870185,0.35,-0.13333333333333333,0.8296302556991577,0.032845523208379745,0.41247764229774475,0.41715261340141296,0.7967847585678101,0.625,O=c1nccc[nH]1
2,586,Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl ,-7.920000076293945,-7.206660924417122,17,0,7,5,,,,,0.9636696978700044,,0.8775670901992056,0.952444319743192,0.5316924083678027,2.3043150901794434,0.687477171421051,1.7138888835906982,0.5904262065887451,1.616837978363037,,c1ccc(-c2ccccc2)cc1
2,603,Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl ,-11.600000381469727,-10.341776903453587,22,0,2,6,,,,,0.9040205315438884,,0.7644956088453958,0.8480849954500773,-0.010285774741057777,2.675884962081909,2.0985844135284424,2.394139051437378,0.28174591064453125,0.5773005485534668,,c1ccc(-c2ccccc2)cc1
2,604,COc2c1occc1cc3ccc(=O)oc23 ,-3.6640000343322754,-3.439213783193262,16,4,6,4,0.0,0.0,0.0,0.5033333333333334,-0.3040706935505864,0.8333333333333334,0.4290106319896887,0.4705882352941176,0.3294117647058824,0.5451736450195312,0.3135644495487213,0.4516122341156006,0.09356141090393066,0.23160919547080994,0.5833333333333334,O=c1ccc2cc3ccoc3cc2o1
2,610,CC2=CC(=O)c1ccccc1C2=O ,-3.0299999713897705,-2.860311448116422,13,2,9,4,0.0,1.0,-1.0,0.4841666666666667,-0.5975747916713742,1.0,0.14308128814666704,0.8181818181818182,0.013774104683195591,0.7155280113220215,0.5046631097793579,0.6521791219711304,0.06334888935089111,0.21086490154266357,1.0,O=C1C=CC(=O)c2ccccc21
2,611,c1ccc2c(c1)ccc3ccccc32,-5.260000228881836,-5.381753442996022,14,0,14,4,,,,,0.15723886863671632,,0.7888106377466155,0.6407122984953597,-0.002217316702745847,3.4013707637786865,0.6584098935127258,1.266127109527588,2.1352436542510986,2.7429609298706055,,c1ccc2c(c1)ccc1ccccc12
2,623,Nc3cc2c1ccccc1ccc2c4ccccc34 ,-6.199999809265137,-6.545816145769287,19,1,17,5,0.0,0.0,0.0,0.485,0.5415505840564734,1.0,0.8396418507454539,0.7261544775165453,-0.026373649304475007,3.0226891040802,0.8066526055335999,1.3280365467071533,1.6946525573730469,2.216036558151245,1.0,c1ccc2c(c1)ccc1c3ccccc3ccc21
2,640,CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,-5.293000221252441,-5.3209332419178,54,13,25,14,0.15692307692307692,0.37538461538461537,-0.21846153846153846,0.5128461538461538,-0.5593259223461574,0.963076923076923,0.5932963066718902,-0.05948068784077477,0.09639105486662025,0.5226939916610718,1.150658369064331,1.0209754705429077,-0.49828147888183594,-0.6279643774032593,0.5138461538461538,O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1
2,647,Cc1cc(=O)[nH]c(=S)[nH]1,-2.436000108718872,-2.279912100290155,9,3,2,3,0.6666666666666666,0.5,0.16666666666666663,0.5333333333333333,0.6610936529170212,1.0,-0.09205101496312953,0.5333333333333333,0.33333333333333337,1.3258893489837646,0.08615118265151978,0.6735886335372925,0.6523007154464722,1.2397382259368896,0.6666666666666666,O=c1cc[nH]c(=S)[nH]1
2,656,FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O,-4.046999931335449,-5.005143674079571,19,2,6,5,0.5833333333333334,0.3333333333333333,0.25000000000000006,0.5166666666666667,0.45841354178237276,0.9166666666666666,0.4672632240561637,0.7183098591549297,0.22535211267605637,1.4872512817382812,0.6880398392677307,1.064948558807373,0.4223027229309082,0.7992114424705505,0.9166666666666666,O=C1CCCN1c1ccccc1
2,661,Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-7.920000076293945,-8.542722898627378,19,0,5,5,,,,,0.9143605364774495,,0.8328141565714832,0.8617971102549377,0.24593766095949018,2.1816959381103516,1.0948985815048218,1.8564823865890503,0.32521355152130127,1.0867973566055298,,c1ccc(-c2ccccc2)cc1
2,668,Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,-7.679999828338623,-7.977733909096678,18,0,6,5,,,,,0.9400438521973116,,0.8538012969498517,0.8740970072239421,0.3684210526315789,2.2525086402893066,0.9087640643119812,1.8197429180145264,0.4327657222747803,1.3437445163726807,,c1ccc(-c2ccccc2)cc1
2,669,Nc1cc[nH]c(=O)n1 ,-1.1549999713897705,-1.2259451495160043,8,4,1,2,0.0,0.0,0.0,0.4525,0.084343471224579,0.75,0.21688321172034594,0.6428571428571429,0.38095238095238104,0.6420076489448547,0.040252115577459335,0.37259984016418457,0.26940780878067017,0.6017555594444275,0.75,O=c1nccc[nH]1
2,685,Cc2cnc1cncnc1n2,-0.8539999723434448,-0.4283518290750221,11,4,1,3,1.0,1.0,0.0,0.4725,-0.5933108277784941,0.75,0.38612291966536916,0.5272727272727273,0.09090909090909091,0.08427736163139343,0.15647099912166595,0.3028572201728821,-0.21857985854148865,-0.07219363749027252,0.0,c1cnc2ncncc2n1
2,696,COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2,-4.159999847412109,-3.777976415592984,21,5,8,6,0.0,0.6,-0.6,0.513875,0.05973695224133649,0.8,0.5320895526852921,0.3870967947427908,-0.16036505867014345,1.9826761484146118,0.5241214036941528,0.7200949788093567,1.2625811100006104,1.458554744720459,1.0,c1ccc(Oc2ccccc2)cc1
2,710,CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,-3.2699999809265137,-4.06711191099645,24,5,14,6,0.4,0.7142857142857143,-0.3142857142857143,0.49207142857142855,-0.1333262827524378,0.8285714285714286,0.3471943813655633,0.34929704601707184,-0.09797891982617236,0.6091293692588806,0.8195879459381104,0.8336802124977112,-0.22455084323883057,-0.21045857667922974,0.8857142857142857,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1
2,719,O=c1[nH]cnc2[nH]ncc12 ,-2.2660000324249268,-1.08076230432693,10,5,1,3,0.2,0.0,0.2,0.52,0.03776274560246805,1.0,0.2265764736148083,0.05454545454545454,0.5515151515151515,0.20634132623672485,0.4512595534324646,0.4794081747531891,-0.27306684851646423,-0.24491822719573975,0.6,O=c1[nH]cnc2[nH]ncc12
2,723,CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 ,-4.870999813079834,-4.198888367261713,22,5,8,6,0.225,0.5,-0.275,0.50325,-0.04907520003495152,0.825,0.563794158541071,0.4305084745762712,-0.23389830508474577,1.0346031188964844,0.4596168100833893,0.7416489124298096,0.2929542064666748,0.5749863386154175,0.7,O=C1Nc2ccccc2Nc2ncccc21
2,724,O=C1NC(=O)c2ccccc12 ,-2.609999895095825,-2.483308877602517,11,3,6,3,0.1111111111111111,1.0,-0.8888888888888888,0.5030555555555556,-0.5507727464833815,1.0,0.08021099094104349,0.4101382488479262,0.2857142857142857,0.3513599634170532,0.2121753692626953,0.5810831189155579,-0.22972315549850464,0.1391845941543579,1.0,O=C1NC(=O)c2ccccc21
2,727,Cn1ccc(=O)[nH]c1=O,-0.8069998025894165,-1.0844903993665154,9,4,1,3,0.25,0.25,0.0,0.48,0.2797011952435843,1.0,-0.4153138959677464,0.6166666666666666,0.25,0.2914026379585266,0.20999781787395477,0.4421062171459198,-0.1507035791873932,0.08140482008457184,0.75,O=c1cc[nH]c(=O)[nH]1
2,728,CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 ,-3.7300000190734863,-4.419189266262556,24,5,14,6,0.34285714285714286,0.6142857142857143,-0.27142857142857146,0.49171428571428566,-0.10495310373700856,0.9714285714285714,0.6524288439718535,0.5141735717400785,0.18090673035327545,0.009961728937923908,0.5742564797401428,0.7436147928237915,-0.7336530685424805,-0.5642947554588318,0.7428571428571429,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1
2,729,Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl ,-6.46999979019165,-6.64571983501442,16,0,8,4,,,,,0.9118842061522198,,0.8842513514203344,0.9294117647058824,0.5735294117647058,1.960189700126648,0.46186330914497375,1.277793526649475,0.6823961734771729,1.4983264207839966,,c1ccc(-c2ccccc2)cc1
2,730,CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O,-3.2899999618530273,-3.590665378177789,18,6,5,5,0.2,0.4666666666666667,-0.26666666666666666,0.5329999999999999,0.012409520596180636,0.7333333333333333,0.6059982557801545,0.2851239669421488,0.18595041322314051,0.6762688159942627,0.6200298070907593,0.8541988134384155,-0.17792999744415283,0.05623900890350342,0.8666666666666667,O=C1NCNc2ccccc21
2,736,c1cccc2c3c(C)cc4ccccc4c3ccc12,-6.590000152587891,-7.368074362396351,19,0,19,5,,,,,0.236159586450681,,0.6942234519212116,0.7992973981183429,0.06678383128295255,3.092879295349121,0.7981728315353394,1.5625056028366089,1.5303736925125122,2.294706344604492,,c1ccc2c(c1)ccc1c3ccccc3ccc21
2,739,Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C,-2.4839999675750732,-3.027323641380564,14,4,4,4,0.25,1.0,-0.75,0.475625,0.3515036256707418,0.9375,0.0643029747473579,0.72707581801553,-0.3303769401330377,0.2551279664039612,0.4796920120716095,0.5914613604545593,-0.33633339405059814,-0.22456404566764832,0.5,O=c1cc[nH]c(=O)[nH]1
2,753,C/C1CCCCC1\C,-4.300000190734863,-3.9245894336979443,8,0,8,2,,,,,-0.25348970020979117,,-0.765092055676006,0.9816135651097471,-0.5889681390658482,0.7307472229003906,0.5792316794395447,0.6559427380561829,0.07480448484420776,0.15151554346084595,,C1CCCCC1
2,760,c1cC2C(=O)NC(=O)C2cc1,-2.931999921798706,-2.0230206251400262,11,3,6,3,0.5555555555555556,1.0,-0.4444444444444444,0.5180555555555556,0.5589072346032827,1.0,0.7235680511449362,0.3310423554409471,-0.27523225353191444,0.3867351710796356,0.44302746653556824,0.41357409954071045,-0.02683892846107483,-0.05629229545593262,0.8888888888888888,O=C1NC(=O)C2C=CC=CC12
2,765,c1ccc2c(c1)cnc3ccccc23 ,-2.7799999713897705,-3.4935652565348274,14,1,11,4,0.0,0.0,0.0,0.5177272727272727,-0.2707470493979745,1.0,0.8460845293686703,0.6035242290748899,0.5368540102302805,1.3271629810333252,0.44376876950263977,0.784061074256897,0.5431019067764282,0.8833942413330078,0.2727272727272727,c1ccc2c(c1)cnc1ccccc12
2,774,Sc1nccc(=O)[nH]1 ,-2.2730000019073486,-1.0044822350210043,8,3,1,2,0.3333333333333333,0.0,0.3333333333333333,0.4966666666666667,0.5060608273474739,1.0,0.07229440390678199,0.2142857142857143,0.7142857142857144,0.2959855794906616,0.04097107797861099,0.29752930998802185,-0.0015437304973602295,0.2550145089626312,0.6666666666666666,O=c1ccnc[nH]1
2,776,CC1=CCCCC1,-3.2699999809265137,-2.852154195117945,7,0,7,2,,,,,0.790569415042095,,0.474341649025257,0.8928571428571429,-0.25,0.8473989367485046,0.4415171444416046,0.6820085048675537,0.16539043188095093,0.4058817923069,,C1=CCCCC1
2,780,c1ccc2c3c(ccc2c1)c4cccc5cccc3c45,-8.0,-7.923779541324789,20,0,20,5,,,,,0.3155722474703597,,0.8575332811694557,0.8900602409638555,0.46385542168674704,2.9274709224700928,0.7282211184501648,1.5785248279571533,1.3489460945129395,2.199249744415283,,c1ccc2c3c(ccc2c1)-c1cccc2cccc-3c12
2,797,CC2(C)C1CCC(C)(C1)C2=O,-1.850000023841858,-2.8572983255222706,11,1,9,3,0.0,1.0,-1.0,0.4855555555555555,-0.8990662315988923,1.0,0.6278395472059303,0.3789954337899544,-0.22374429223744294,0.22555550932884216,0.8210594654083252,0.6702840328216553,-0.4447285234928131,-0.5955039262771606,0.3333333333333333,O=C1CC2CCC1C2
2,798,COc2cnc1cncnc1n2,-0.9100000858306885,-1.0906550557410335,12,5,0,3,,,,,-0.6860656968744596,,0.49928341290863815,0.5804195804195805,-0.02097902097902098,0.03766414523124695,0.006095108576118946,0.2703823149204254,-0.23271816968917847,0.03156903758645058,,c1cnc2ncncc2n1
2,808,CCN2c1ncccc1N(C)C(=S)c3cccnc23 ,-4.633999824523926,-3.2384068570345037,19,4,6,5,0.20833333333333334,0.3333333333333333,-0.12499999999999997,0.5102083333333333,-0.1466495774468985,0.9166666666666666,0.48823578832930836,0.5118525021949077,-0.0026338893766461808,0.36934182047843933,0.2387106716632843,0.4744570851325989,-0.10511526465415955,0.13063114881515503,0.4166666666666667,S=C1Nc2cccnc2Nc2ncccc21
2,810,C1CCOCC1,-0.029999971389770508,-1.2275400705077397,6,1,3,2,0.0,1.0,-1.0,0.4883333333333333,-0.9534625892455922,1.0,0.7627700713964739,-0.33333333333333326,0.5151515151515151,0.08415810763835907,0.38343340158462524,0.24656134843826294,-0.16240324079990387,-0.299275279045105,0.0,C1CCOCC1
2,812,c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O ,-4.314000129699707,-4.184066285010689,18,3,11,5,0.24242424242424243,0.36363636363636365,-0.12121212121212122,0.5304545454545454,0.11226829591955821,1.0,0.10499164710995722,0.2004132231404959,0.07024793388429754,1.1406837701797485,0.530303418636322,0.6589349508285522,0.4817488193511963,0.6103803515434265,0.5454545454545454,O=c1ccc2ccccc2o1
2,824,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl ,-7.420000076293945,-7.975546693119449,18,0,6,5,,,,,0.9314195966725656,,0.8551260476254443,0.8515262391413833,0.4107605309102419,2.206674575805664,0.9072969555854797,1.7818341255187988,0.42484045028686523,1.299377679824829,,c1ccc(-c2ccccc2)cc1
2,832,CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2,-4.375999927520752,-4.124427709578214,21,6,5,6,0.3333333333333333,0.9333333333333333,-0.6000000000000001,0.5131666666666667,0.6220647835415188,1.0,0.4365434807074644,0.8018223659168492,0.009114583333333334,1.742775797843933,0.5453905463218689,0.7920837998390198,0.9506919980049133,1.197385311126709,0.7333333333333333,O=C1CNC(=O)N1c1ccccc1
2,849,CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2,-5.381999969482422,-5.49186854861858,22,5,8,6,0.175,0.225,-0.05000000000000002,0.486,0.2973664833474299,0.875,0.4865482079913186,0.5723981900452488,0.039592760180995466,2.205970048904419,0.5960550904273987,1.0187591314315796,1.1872109174728394,1.609915018081665,0.625,O=c1ccc2ccccc2o1
2,850,Cc1c(C)c2c3ccccc3ccc2c4ccccc14,-7.010000228881836,-7.696622842118426,20,0,20,5,,,,,-0.1373671759279919,,0.6214229387218683,0.6817496229260935,0.08888894563437966,2.7364730834960938,0.7626479268074036,1.5776780843734741,1.1587949991226196,1.973825216293335,,c1ccc2c(c1)ccc1c3ccccc3ccc21
2,861,NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F,-3.5899999141693115,-5.414415290592592,27,7,10,7,0.15714285714285714,0.1,0.057142857142857134,0.4667857142857143,-0.25221485693957996,0.7,0.4794827367898108,0.3560177771836421,0.45654834761321916,0.5835201144218445,0.47892412543296814,1.2869502305984497,-0.7034301161766052,0.10459598898887634,1.0,O=S1(=O)NC(Cc2ccccc2)Nc2ccccc21
2,862,Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl ,-7.820000171661377,-7.992374483432995,18,0,6,5,,,,,0.9572923632468034,,0.8538012969498517,0.915376676986584,0.3746130030959752,2.4000818729400635,0.9456461668014526,1.781919002532959,0.6181628704071045,1.4544357061386108,,c1ccc(-c2ccccc2)cc1
2,870,c1ccc(cc1)c2ccccc2,-4.34499979019165,-3.779322219252034,12,0,12,3,,,,,0.40375595094627187,,0.6729265849104532,0.8166366197900761,-0.08956221510397983,1.9991505146026611,0.3685136139392853,0.870522141456604,1.1286283731460571,1.6306369304656982,,c1ccc(-c2ccccc2)cc1
2,871,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl ,-8.710000038146973,-8.094593082665703,18,0,6,5,,,,,0.8573477350475923,,0.9703996618463749,0.5393990299172872,0.323194374816245,2.2336130142211914,1.0119143724441528,1.81019926071167,0.4234137535095215,1.2216986417770386,,c1ccc(-c2ccccc2)cc1
2,875,OCC1OC(O)(CO)C(O)C1O,0.6399998664855957,0.17864164910927594,12,6,0,3,,,,,0.8442707440529237,,0.6332030580396928,0.5454545454545455,-0.4055944055944056,0.19753487408161163,0.04503083601593971,0.26094380021095276,-0.06340892612934113,0.15250404179096222,,C1CCOC1
2,879,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-8.9399995803833,-8.538794027559025,19,0,5,5,,,,,0.9226981705486723,,0.8317147314630239,0.8606594238048028,0.27755821736856745,2.180032253265381,1.096717357635498,1.818544864654541,0.36148738861083984,1.0833148956298828,,c1ccc(-c2ccccc2)cc1
2,888,NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl ,-3.049999952316284,-3.861786783109085,17,7,2,5,0.0,0.0,0.0,0.5246428571428572,-0.18305927596525984,0.21428571428571427,0.546704053896249,0.4963144963144963,0.2039312039312039,0.8125697374343872,0.4226202070713043,0.9354842901229858,-0.12291455268859863,0.3899495303630829,0.8571428571428571,O=S1(=O)NC=Nc2ccccc21
2,907,Clc1ccc(cc1)c2cc(Cl)ccc2Cl ,-6.25,-6.076115163059713,15,0,9,4,,,,,0.8847758376155416,,0.8847758376155416,0.974910394265233,0.45519713261648753,2.1497864723205566,0.47304975986480713,1.198886752128601,0.9508997201919556,1.6767367124557495,,c1ccc(-c2ccccc2)cc1
2,908,Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl ,-7.389999866485596,-7.981108223320096,18,0,6,5,,,,,0.9314195966725656,,0.8538012969498517,0.8761609907120743,0.3085655314757482,2.253448009490967,0.9069334864616394,1.8429124355316162,0.4105355739593506,1.3465144634246826,,c1ccc(-c2ccccc2)cc1
2,911,Clc1cccc(Cl)c1c2ccccc2 ,-5.210000038146973,-5.267280779270375,14,0,10,4,,,,,0.8649928094420631,,0.7854848229076233,0.8834633632279557,0.4977777777777777,2.2665414810180664,0.4696202576160431,1.2136567831039429,1.0528846979141235,1.7969212532043457,,c1ccc(-c2ccccc2)cc1
2,917,CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO ,-4.309999942779541,-4.254293430201151,31,6,16,8,0.17708333333333334,0.6979166666666666,-0.5208333333333333,0.50453125,-0.519500348487513,0.9583333333333334,0.31153677996203594,0.30832829199435363,0.12361363178060092,0.2488311529159546,0.5483347177505493,0.7601165175437927,-0.5112853646278381,-0.2995035648345947,0.7708333333333334,O=C1C=CC2C(=C1)CCC1C2CCC2C1CC1OCOC12
2,920,CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O ,-4.743000030517578,-4.170726365379764,21,2,17,6,0.11764705882352941,0.5,-0.38235294117647056,0.48999999999999994,-0.7435664059453824,1.0,0.1464385082454577,0.6701298701298701,-0.23896103896103899,0.5181297063827515,0.8535769581794739,0.8017482757568359,-0.2836185693740845,-0.3354472517967224,0.6470588235294118,O=C1CCC2C(CCC3C4CCCC4CCC23)C1
2,927,Nc1nc(=O)[nH]cc1F,-0.972000002861023,-1.987475971247365,9,4,0,3,,,,,0.5272012675161055,,0.217575126276488,0.6666666666666667,0.35,1.493208646774292,0.09620985388755798,0.6730063557624817,0.8202022910118103,1.3969987630844116,,O=c1nccc[nH]1
2,932,c2cnc1ncncc1n2,0.019999980926513672,-0.2650261732908472,10,4,0,3,,,,,-0.9341987329938275,,0.31139957766460913,0.006060606060606061,0.6,0.21837955713272095,0.41381433606147766,0.31484803557395935,-0.0964684784412384,-0.1954347789287567,,c1cnc2ncncc2n1
2,943,c2ccc1[nH]ccc1c2,-1.5199999809265137,-2.7098328928919897,9,1,6,3,0.0,0.0,0.0,0.48833333333333334,-0.03984095364447979,1.0,0.8366600265340756,0.5833333333333334,-0.16666666666666669,1.6568232774734497,0.18677885830402374,0.8048927783966064,0.8519304990768433,1.4700443744659424,1.0,c1ccc2[nH]ccc2c1
2,944,CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O,-3.690000057220459,-4.440727369382775,21,2,17,6,0.058823529411764705,0.9411764705882353,-0.8823529411764706,0.47941176470588237,-0.5509579098792071,1.0,0.2668160947213771,0.8558441558441559,-0.35454545454545455,0.4562683701515198,0.6713560223579407,0.8309648036956787,-0.37469643354415894,-0.2150876522064209,0.7941176470588235,O=C1C=C2CCC3C4CCC(=O)C4CCC3C2CC1
2,947,CCC1CCCCC1,-4.25,-3.937040169769319,8,0,8,2,,,,,-0.25043516133890464,,-0.25043516133890464,0.926829268292683,-0.17073170731707318,0.7646523714065552,0.5841718316078186,0.6604418158531189,0.10421055555343628,0.18048053979873657,,C1CCCCC1
2,962,Clc1ccc(cc1)c2c(Cl)cccc2Cl ,-6.139999866485596,-5.966200263403379,15,0,9,4,,,,,0.8847758376155416,,0.8958965469151602,0.9479368957477055,0.4524244275159503,2.1625568866729736,0.48560434579849243,1.270047664642334,0.8925092220306396,1.676952600479126,,c1ccc(-c2ccccc2)cc1
2,964,Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl,-4.460000038146973,-4.12662108223094,17,2,6,5,0.0,0.0,0.0,0.5158333333333334,0.5624509292556005,1.0,0.7566322496466127,0.6515337423312885,0.27255990402619074,0.03711426258087158,0.4839852750301361,0.728932797908783,-0.6918185353279114,-0.4468710124492645,1.0,c1ccc(Oc2ccccc2)cc1
2,970,Clc1cccc(Cl)c1c2c(Cl)cccc2Cl ,-7.389999866485596,-6.50477118639344,16,0,8,4,,,,,0.8868636210743287,,0.9813067629253162,0.8377494925525013,0.6571733523355334,1.869329810142517,0.49061042070388794,1.2794641256332397,0.5898656845092773,1.3787193298339844,,c1ccc(-c2ccccc2)cc1
2,976,CC12CCC(CC1)C(C)(C)O2,-1.7400000095367432,-2.7239797930633043,11,1,8,3,0.0,1.0,-1.0,0.5325,-0.8666902986261695,1.0,0.3296613405817332,0.3640552995391705,0.39170506912442393,0.5635037422180176,0.3304952383041382,0.5450644493103027,0.018439292907714844,0.2330085039138794,0.0,C1CC2CCC1CO2
2,981,O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13,-2.6760001182556152,-3.0646442681296313,19,6,8,5,0.20833333333333334,0.75,-0.5416666666666666,0.4903125000000001,-0.22272578236602217,0.4791666666666667,-0.21287138331577826,0.633289476970687,-0.0834797891036907,0.8367381691932678,0.2613161504268646,0.5809866189956665,0.2557515501976013,0.5754220485687256,0.9375,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
2,984,O=C2NC(=O)C1(CCCC1)C(=O)N2,-2.3489999771118164,-2.03846692587913,13,5,5,4,0.4,1.0,-0.6,0.5166000000000001,0.14087245951840702,1.0,0.19749441431222536,0.03878116343490305,-0.554785554415505,0.04426107928156853,0.26388365030288696,0.5120872855186462,-0.4678262174129486,-0.21962256729602814,0.68,O=C1NC(=O)C2(CCCC2)C(=O)N1
2,1004,c1ccc2c(c1)c3cccc4ccc5cccc2c5c43,-7.800000190734863,-7.938654981430137,20,0,20,5,,,,,0.2842676218074806,,0.8528028654224418,0.8545454545454546,0.6606060606060606,2.925208330154419,0.7406795024871826,1.58909010887146,1.336118221282959,2.1845288276672363,,c1ccc2c(c1)c1cccc3ccc4cccc2c4c31
2,1015,C1c2ccccc2c3ccc4ccccc4c13,-6.679999828338623,-6.836589544880471,17,0,17,5,,,,,-0.030254508257620605,,0.1719006151001171,0.7671568627450981,0.502450980392157,3.7327306270599365,0.7889218330383301,1.627428412437439,2.105302333831787,2.9438087940216064,,c1ccc2c(c1)Cc1c-2ccc2ccccc12
2,1018,ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O,-5.03000020980835,-4.488308665913257,20,4,7,5,0.35714285714285715,0.8928571428571429,-0.5357142857142858,0.5364285714285714,-0.059940699470290085,1.0,0.3831652307910949,0.2931424265259985,0.039924673265073866,0.5209449529647827,0.4614200294017792,0.9570909142494202,-0.43614596128463745,0.05952492356300354,1.0,O=C1C=CC(=O)c2ccccc21
2,1021,CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2,-4.889999866485596,-4.271222463622899,20,4,8,5,0.0,0.75,-0.75,0.4815625,0.28986031321212397,0.75,0.5547864059328824,0.6676737160120848,-0.16314199395770398,2.494107246398926,0.4348059594631195,0.7000879645347595,1.7940192222595215,2.0593013763427734,0.9375,c1ccc(Oc2ccccc2)cc1
2,1022,N(=Nc1ccccc1)c2ccccc2,-4.449999809265137,-2.412253773569967,14,2,10,4,0.0,0.0,0.0,0.4625,0.7711356597650745,1.0,0.13608276348795434,0.33333333333333326,0.5925925925925924,0.7158370614051819,0.31357139348983765,0.43223607540130615,0.28360098600387573,0.40226566791534424,1.0,c1ccc(N=Nc2ccccc2)cc1
2,1026,OC1C(O)C(O)C(O)C(O)C1O,0.34999990463256836,-0.26918899802815854,12,6,0,3,,,,,0.8846517369293828,,0.9428090415820635,-0.846641699907157,0.9370425713316364,0.41947755217552185,0.4240724742412567,0.20133568346500397,0.21814186871051788,-0.004594922065734863,,C1CCCCC1
2,1041,O(c1ccccc1)c2ccccc2,-3.9600000381469727,-2.95900859998254,13,1,10,4,0.0,0.0,0.0,0.5395,0.16140004156875074,1.0,0.760885910252682,0.6783625730994152,0.5146198830409356,1.3319746255874634,0.4422036111354828,0.6694827079772949,0.6624919176101685,0.8897709846496582,1.0,c1ccc(Oc2ccccc2)cc1
2,1042,Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl ,-8.5600004196167,-8.08728989737393,18,0,6,5,,,,,0.9592743371351129,,0.8604873919816062,0.8774222937886599,0.24311691592065202,2.2264485359191895,0.9662386775016785,1.779209852218628,0.4472386837005615,1.2602097988128662,,c1ccc(-c2ccccc2)cc1
2,1050,COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O,-0.7420001029968262,-2.6360379542499324,31,12,5,8,0.23333333333333334,0.08333333333333333,0.15000000000000002,0.5341666666666667,-0.5380232966591761,0.6333333333333333,0.15298754046224666,0.6947580645161291,0.4955645161290323,0.15122397243976593,0.08591333031654358,0.5491934418678284,-0.39796948432922363,0.06531064212322235,0.9333333333333333,c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1
2,1054,Cc1cccc2c1ccc3ccccc32,-5.849999904632568,-5.855630019843941,15,0,15,4,,,,,0.07743821886422612,,0.619505750913809,0.7392857142857142,0.12857142857142856,2.9135828018188477,0.5884016752243042,1.3317784070968628,1.5818043947219849,2.325181007385254,,c1ccc2c(c1)ccc1ccccc12
2,1085,CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O,-3.3499999046325684,-4.252641616967305,19,5,8,5,0.3,0.45,-0.15000000000000002,0.5013749999999999,-0.1346337383859313,1.0,0.39150073925382645,0.5655051278012536,0.3023360950238381,2.6199960708618164,0.4295405149459839,0.8530389666557312,1.7669570446014404,2.190455436706543,0.85,O=C1NC(=O)c2ccccc21
2,1095,Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3,-3.619999885559082,-2.2340515090522253,21,6,8,6,0.020833333333333332,0.3333333333333333,-0.3125,0.4808333333333333,-0.33877367535788194,0.875,0.4365095505098635,0.06363636363636363,-0.16363636363636364,0.49917447566986084,0.5226563811302185,0.40909114480018616,0.09008333086967468,-0.023481905460357666,0.9791666666666666,O=C1CC(c2ccccc2)Oc2ccccc21
2,1098,N(Nc1ccccc1)c2ccccc2 ,-2.9200000762939453,-2.3013719338227814,14,2,10,4,0.0,1.0,-1.0,0.49674999999999997,-0.13608276348795434,1.0,0.8164965809277258,0.8888888888888888,-0.33333333333333326,0.3854171931743622,0.4497416913509369,0.6931905150413513,-0.30777332186698914,-0.06432449817657471,1.0,c1ccc(NNc2ccccc2)cc1
2,1113,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,-2.2809998989105225,-2.7533796287580543,18,5,6,5,0.0,0.5,-0.5,0.5013333333333334,-0.3849582995324804,0.3333333333333333,0.16005059735997146,0.7991718426501037,-0.04761904761904762,0.7222251296043396,0.033368438482284546,0.5794477462768555,0.14277738332748413,0.6888567209243774,0.9,O=C(Nc1ccccc1)C1=COCCS1(=O)=O
2,1116,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,-6.236999988555908,-6.904159286505605,27,6,8,7,0.0,0.0,0.0,0.5197916666666668,0.18047325510370987,0.8333333333333334,0.6818096675141844,0.575096736318542,0.48617789028456443,4.004300117492676,0.6608037352561951,1.411868929862976,2.59243106842041,3.343496322631836,1.0,c1ccc(Sc2ccccc2)cc1
2,1120,Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl ,-7.659999847412109,-8.525842206509546,19,0,5,5,,,,,0.9389613424051358,,0.830619649050697,0.8696797677941824,0.23968393327480245,2.212801694869995,1.0844491720199585,1.8066363334655762,0.40616536140441895,1.1283525228500366,,c1ccc(-c2ccccc2)cc1
3,1,Cc1occc1C(=O)Nc2ccccc2,-3.299999952316284,-2.711525029286293,15,3,8,4,0.6666666666666666,0.6666666666666666,0.0,0.47687500000000005,0.419036527787971,0.7916666666666666,0.1510041541578274,0.4121863799283154,0.3118279569892473,1.4245967864990234,0.23614880442619324,0.5707463622093201,0.8538504242897034,1.1884479522705078,0.6666666666666666,O=C(Nc1ccccc1)c1ccoc1
3,3,c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43,-7.869999885559082,-8.357462552507544,22,0,22,6,,,,,-0.8354741151987527,,0.836185056284877,0.9994323019695753,-0.9090909090909092,3.018571376800537,0.5430358648300171,1.6123895645141602,1.406181812286377,2.4755353927612305,,c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21
3,4,c1ccsc1,-1.3300000429153442,-1.3883096304191993,5,0,2,2,,,,,-0.7453559924999299,,0.7453559924999299,0.6666666666666666,-0.6666666666666666,0.0057839988730847836,0.310012549161911,0.18653187155723572,-0.1807478666305542,-0.3042285442352295,,c1ccsc1
3,7,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O,-5.03000020980835,-3.962683271327766,20,2,16,5,0.5,0.84375,-0.34375,0.5240625,0.22106523917064333,1.0,-0.019888222209123622,0.6150375939849623,-0.4466165413533834,1.5103954076766968,0.5557708740234375,0.7113550305366516,0.7990403771400452,0.9546245336532593,0.5,c1ccc2c(c1)CCC1C2CCC2CCCC21
3,8,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-6.289999961853027,-6.812600801956998,19,1,5,5,1.0,0.0,1.0,0.536,-0.5411514306844882,1.0,-0.14873682065924662,0.026490068806930504,-0.20202913302104072,0.9723049998283386,1.3936067819595337,1.206215500831604,-0.23391050100326538,-0.42130178213119507,1.0,C1=CC2CC1C1C3CC(C4OC34)C21
3,11,Clc1ccc2ccccc2c1,-4.139999866485596,-4.681697340489304,11,0,9,3,,,,,-0.48164331040176617,,0.4287154740938798,0.8264840182648403,-0.8246035061165515,1.749051570892334,0.20798125863075256,0.7990466952323914,0.9500048756599426,1.5410703420639038,,c1ccc2ccccc2c1
3,13,CCC1(C(=O)NCNC1=O)c2ccccc2,-2.640000104904175,-2.0021570903080432,16,4,9,4,0.5,0.8333333333333334,-0.33333333333333337,0.4834722222222223,0.06897489770502187,1.0,0.23991268766964124,0.6509226864892294,0.5923190546528804,0.6211708784103394,0.31959688663482666,0.42537781596183777,0.1957930624485016,0.3015739917755127,0.5,O=C1NCNC(=O)C1c1ccccc1
3,21,O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3,-4.593999862670898,-2.8555194561658523,17,4,9,5,0.5277777777777778,0.9444444444444444,-0.41666666666666663,0.48916666666666664,-0.40640539005702536,0.7777777777777778,-0.5737487859628593,0.7420147420147419,-0.800982800982801,1.0860792398452759,0.2948065400123596,0.3339064419269562,0.7521728277206421,0.7912726998329163,0.5277777777777778,O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2
3,26,Cn1c(=O)n(C)c2nc[nH]c2c1=O,-1.3899999856948853,-0.8001105188502691,13,6,0,4,,,,,0.18210783977117087,,-0.14008295367013143,-0.13186813186813187,0.04395604395604395,0.05555761978030205,1.3684500455856323,0.6512513756752014,-0.5956937670707703,-1.3128924369812012,,O=c1[nH]c(=O)c2[nH]cnc2[nH]1
3,36,N(c1ccccc1)c2ccccc2,-3.503999948501587,-3.4379092195841547,13,1,10,4,0.0,1.0,-1.0,0.4610000000000001,-0.760885910252682,1.0,0.7542980294561157,0.8348141712647579,0.005847953216374268,1.5331246852874756,0.1472727209329605,0.6160597801208496,0.917064905166626,1.3858519792556763,0.0,c1ccc(Nc2ccccc2)cc1
3,38,CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,-4.150000095367432,-4.351745497529241,21,4,8,6,1.0,0.5625,0.4375,0.49734375,-0.046314775083157435,0.25,-0.029534059473317786,0.8606770833333335,0.03255208333333333,0.6714309453964233,0.1309732347726822,0.6024477481842041,0.06898319721221924,0.5404577255249023,1.0,C1CCNCC1
3,47,c1ccccc1n2ncc(N)c(Br)c2(=O),-3.127000093460083,-2.176585826500774,15,4,5,4,0.75,0.25,0.5,0.517,-0.20157828918436912,0.6,0.3495256573930804,0.5949820788530467,-0.5770609318996417,1.2684998512268066,0.08556685596704483,0.4181777536869049,0.8503221273422241,1.18293297290802,0.75,O=c1cccnn1-c1ccccc1
3,49,c2c(C)cc1nc(C)ccc1c2 ,-1.940000057220459,-3.390722035690093,12,1,9,3,1.0,0.0,1.0,0.5288888888888889,0.4922354386740167,1.0,0.8058076440515383,0.4755244755244756,-0.7552447552447553,0.8939756751060486,0.061356429010629654,0.47810879349708557,0.415866881608963,0.8326192498207092,1.0,c1ccc2ncccc2c1
3,57,Cc1ccc(C)c2ccccc12,-4.139999866485596,-4.504027701612049,12,0,12,3,,,,,-0.03030476960739695,,0.5747688105152071,0.4270489675302974,-0.3131692428555514,1.7412867546081543,0.20886053144931793,0.7325151562690735,1.0087716579437256,1.5324262380599976,,c1ccc2ccccc2c1
3,65,OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O,-5.931000232696533,-4.820690166086155,26,3,18,7,0.6666666666666666,0.6666666666666666,0.0,0.4694444444444445,0.20298803061833828,1.0,0.029257006781955024,0.47576640533317377,-0.37390858277816136,1.8275848627090454,0.8626847863197327,0.8317891955375671,0.9957956671714783,0.9649000763893127,0.6666666666666666,O=C1C=C(C2CCC(c3ccccc3)CC2)C(=O)c2ccccc21
3,66,CCNc1nc(Cl)nc(n1)N(CC)CC,-4.059999942779541,-3.160870159418136,15,5,3,4,0.6,0.2,0.39999999999999997,0.4780000000000001,-0.39820977644876954,0.8,0.6148644019141798,0.7878248457047403,-0.5806451612903226,1.1925045251846313,0.010614391416311264,0.33182594180107117,0.8606785535812378,1.1818901300430298,0.6,c1ncncn1
3,70,O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 ,-3.380000114440918,-2.455343118221276,17,9,2,5,0.8888888888888888,0.7777777777777778,0.11111111111111105,0.49611111111111106,0.01722028944105741,1.0,0.25584430026713867,0.34313725490196084,0.18872549019607845,0.3912127614021301,0.07017582654953003,0.2369745969772339,0.15423816442489624,0.3210369348526001,0.8888888888888888,O=C1CN(N=Cc2ccco2)C(=O)N1
3,73,O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1,-2.36899995803833,-2.467710631351836,18,5,10,5,0.6,0.68,-0.08000000000000007,0.4919,0.11018572427532415,0.9,0.060864495313988576,0.21161825726141084,-0.09336099585062242,0.4523749351501465,0.45301786065101624,0.3466823995113373,0.1056925356388092,-0.000642925500869751,0.6,O=C1NC(=O)C(c2ccccc2)C(=O)N1
3,76,O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-5.886000156402588,-4.18956080200521,28,6,17,7,0.8333333333333334,0.7450980392156863,0.08823529411764708,0.5139705882352942,0.5425076941863312,0.8823529411764706,-0.15536472946812294,0.44768722466960365,0.19603524229074895,1.6172226667404175,0.6657097935676575,0.538139283657074,1.0790834426879883,0.95151287317276,0.8333333333333334,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
3,94,Cc1cc(C)c2ccccc2c1,-4.289999961853027,-4.661893105924809,12,0,12,3,,,,,-0.03003869975496017,,0.5707352953442433,0.4685314685314686,-0.10489510489510491,1.75490403175354,0.21317782998085022,0.7493359446525574,1.005568027496338,1.5417262315750122,,c1ccc2ccccc2c1
3,104,CCc1cccc2ccccc12,-4.170000076293945,-4.802643231509152,12,0,12,3,,,,,0.0820575482893428,,0.31650768625889364,0.5524475524475525,-0.2377622377622378,1.6910403966903687,0.7884578704833984,0.7196410894393921,0.9713993072509766,0.9025825262069702,,c1ccc2ccccc2c1
3,111,Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O,-4.699999809265137,-4.177052667459753,21,6,7,6,0.6666666666666666,0.8571428571428571,-0.19047619047619047,0.4957142857142858,-0.0907670832509667,0.9523809523809523,0.5985365634665195,0.4974025974025974,0.032467532467532464,1.3565473556518555,0.7441856265068054,0.7810930013656616,0.5754543542861938,0.61236172914505,0.6666666666666666,O=C(Nc1ccccc1)c1ccccc1
3,115,Cn1cnc2n(C)c(=O)[nH]c(=O)c12 ,-2.5230000019073486,-0.7146907730991847,13,6,0,4,,,,,0.17930618069776824,,-0.14008295367013143,-0.12637362637362637,-0.13736263736263735,0.0597444586455822,1.372941493988037,0.7023270130157471,-0.6425825357437134,-1.3131970167160034,,O=c1[nH]c(=O)c2[nH]cnc2[nH]1
3,128,c1ccncc1,0.7599999904632568,-0.4663128205023934,6,1,3,2,1.0,0.0,1.0,0.5233333333333333,0.674199862463242,0.0,-0.6642111641550715,0.08956221510397981,-0.818181818181818,0.5362963080406189,0.38034558296203613,0.49868229031562805,0.037614017724990845,0.15595072507858276,1.0,c1ccncc1
3,130,Cc1ccncc1C,0.3599998950958252,-1.1223187676567938,8,1,5,2,1.0,0.0,1.0,0.49,0.9636241116594316,1.0,-0.14824986333222026,0.4523809523809524,-0.880952380952381,0.6716249585151672,0.35470545291900635,0.2912672758102417,0.38035768270492554,0.3169195055961609,1.0,c1ccncc1
3,137,O=C2NC(=O)C1(CC1)C(=O)N2 ,-1.8860000371932983,-1.9698599369964227,11,5,3,3,0.6,1.0,-0.4,0.4836666666666666,-0.3472557168658367,1.0,-0.06961025273031957,0.602300442069594,-0.48847926267281105,0.35386571288108826,0.35101786255836487,0.2750191390514374,0.07884657382965088,0.0028478503227233887,0.6,O=C1NC(=O)C2(CC2)C(=O)N1
3,139,Brc1cccc2ccccc12,-4.349999904632568,-4.7038168707931725,11,0,9,3,,,,,-0.6548118686919246,,0.5756007555437079,0.8454545454545455,-0.7818181818181819,2.2177696228027344,0.33678388595581055,0.7546267509460449,1.4631428718566895,1.8809857368469238,,c1ccc2ccccc2c1
3,141,Cc1cccc(C)n1,0.4500000476837158,-1.0021249361773694,8,1,5,2,1.0,0.0,1.0,0.534,0.780013067966277,0.6,0.528395949267478,-0.25925925925925924,-0.5555555555555556,0.2518109977245331,0.6602634191513062,0.3102107644081116,-0.05839976668357849,-0.40845242142677307,1.0,c1ccncc1
3,143,Nc1cccc2ccccc12,-1.9199999570846558,-3.178347998193654,11,1,9,3,0.7777777777777778,1.0,-0.2222222222222222,0.48666666666666664,-0.5650392737906125,1.0,0.8290763176180014,0.8727272727272729,-0.24545454545454545,0.053138621151447296,0.0383523553609848,0.8256959319114685,-0.7725573182106018,0.014786265790462494,0.7777777777777778,c1ccc2ccccc2c1
3,156,Oc2ccc1CCCCc1c2 ,-1.9900000095367432,-2.3579711758022537,11,1,9,3,0.5555555555555556,0.6666666666666666,-0.11111111111111105,0.5044444444444444,0.12472761616031379,1.0,0.0601909909234117,0.726027397260274,-0.7243754556493464,1.0000520944595337,0.15207470953464508,0.6191310286521912,0.38092106580734253,0.8479773998260498,0.5555555555555556,c1ccc2c(c1)CCCC2
3,167,O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-6.5229997634887695,-4.532160465528189,30,6,19,8,0.8333333333333334,0.7368421052631579,0.09649122807017552,0.49052631578947364,0.5527203830135503,0.8947368421052632,-0.1418992287653835,0.3234965347641404,0.24077800134138164,1.3194671869277954,0.9599076509475708,0.6490971446037292,0.6703700423240662,0.3595595359802246,0.8333333333333334,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
3,174,CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 ,-1.1299999952316284,-2.658569124670341,20,5,11,5,0.8,0.8909090909090909,-0.09090909090909083,0.4832727272727273,0.2012408012394303,1.0,0.0657902619436599,0.891647855530474,-0.3342115404187625,2.2448089122772217,0.11531073600053787,0.30647486448287964,1.9383339881896973,2.129498243331909,0.8,O=C1CC(CCC2CCCCC2=O)CC(=O)N1
3,175,O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-6.301000118255615,-4.360865996712013,29,6,18,8,0.8333333333333334,0.7407407407407407,0.09259259259259267,0.4916666666666667,0.548299067124076,0.8888888888888888,-0.1421024064617716,0.3637714439719749,0.2204061416542843,1.203230381011963,0.8370153307914734,0.5953262448310852,0.6079041361808777,0.3662150502204895,0.8333333333333334,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
3,176,CC1=CC(=O)CC(C)(C)C1 ,-1.059999942779541,-2.889258898787647,10,1,8,3,1.0,0.375,0.625,0.491875,0.8459412102299494,1.0,0.5335936864527374,0.7195121951219513,0.30487804878048785,0.6921113133430481,0.2620575726032257,0.503704309463501,0.18840700387954712,0.4300537407398224,1.0,O=C1C=CCCC1
3,182,Cc1ccccc1n3c(C)nc2ccccc2c3=O,-2.924999952316284,-3.3011835791184327,19,3,12,5,1.0,0.027777777777777776,0.9722222222222222,0.4919444444444446,0.43557012386030314,0.7222222222222222,0.2502017063683922,0.5912280701754385,-0.6438596491228071,0.31681808829307556,0.022740822285413742,0.6001338362693787,-0.2833157479763031,0.2940772771835327,1.0,O=c1c2ccccc2ncn1-c1ccccc1
3,186,c1ccnnc1,1.1000001430511475,-0.6288038275075651,6,2,2,2,1.0,0.0,1.0,0.4875,0.8660254037844388,0.0,-0.840168050416806,-0.485071250072666,-1.0,0.19653847813606262,0.36283618211746216,0.43703600764274597,-0.24049752950668335,-0.16629770398139954,1.0,c1ccnnc1
3,194,Oc1ccc2ccccc2c1,-2.2799999713897705,-2.71435325021098,11,1,9,3,1.0,0.2222222222222222,0.7777777777777778,0.5044444444444445,-0.3863732050475707,1.0,0.8309670300338164,0.9452054794520549,-0.6514823280368335,0.7699767351150513,0.055891044437885284,0.9090407490730286,-0.1390640139579773,0.7140856981277466,1.0,c1ccc2ccccc2c1
3,200,Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,-3.0940001010894775,-2.547026222859643,17,4,8,5,0.5,1.0,-0.5,0.508125,-0.07071504337952372,1.0,0.777380372371,0.637402756593269,0.3482650535412012,2.658982992172241,0.2958540916442871,0.6294882297515869,2.0294947624206543,2.363128900527954,0.5,O=S(=O)(c1ccccc1)c1ccccc1
3,207,Oc2ccc1ncccc1c2 ,-2.1600000858306885,-1.9600763033896982,11,2,6,3,0.5,0.08333333333333333,0.4166666666666667,0.5325,-0.36779978227548915,0.9166666666666666,0.7853022378314499,0.5818181818181819,-0.5454545454545455,1.2549493312835693,0.08010494709014893,0.5017748475074768,0.7531744837760925,1.1748443841934204,0.5,c1ccc2ncccc2c1
3,216,Cc1cccnc1C,0.37999987602233887,-1.0328633431977439,8,1,5,2,1.0,0.0,1.0,0.45400000000000007,0.8153742483272114,0.8,0.18531232916527532,0.023809523809523815,-0.5476190476190477,0.8493406772613525,0.5264236330986023,0.3201555907726288,0.5291850566864014,0.32291704416275024,1.0,c1ccncc1
3,217,CC(=C)C1CC=C(C)C(=O)C1,-2.059999942779541,-3.1190838356133797,11,1,9,3,1.0,0.4444444444444444,0.5555555555555556,0.49777777777777776,0.6721911254181426,1.0,0.371850409805781,0.20000000000000004,-0.5454545454545455,0.8586243987083435,0.19052904844284058,0.47018131613731384,0.38844308257102966,0.6680953502655029,1.0,O=C1C=CCCC1
3,222,c1c(Br)ccc2ccccc12 ,-4.400000095367432,-4.854807478093123,11,0,9,3,,,,,-0.5980845502791163,,0.501670383272039,0.9066082746806284,-0.7152638146977822,1.695750117301941,0.3666074573993683,0.7875221967697144,0.9082279205322266,1.329142689704895,,c1ccc2ccccc2c1
3,232,CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O,-4.159999847412109,-3.9047940182621903,21,2,17,6,0.8823529411764706,0.9411764705882353,-0.05882352941176472,0.5017647058823529,0.056869323590469006,1.0,0.012084731262974666,0.6012987012987013,-0.1948051948051948,1.5913587808609009,0.5143235325813293,0.5957109332084656,0.9956478476524353,1.0770351886749268,0.8823529411764706,O=C1CCC2C1CCC1C3CCCCC3CCC21
3,235,CCNc1nc(Cl)nc(NC(C)C)n1,-3.8499999046325684,-2.8938430633735397,14,5,3,4,0.6,0.26666666666666666,0.3333333333333333,0.4963333333333334,-0.3893409791682531,0.7333333333333333,0.5806742603595089,0.6475770925110133,-0.5022026431718063,1.2055522203445435,0.09805162250995636,0.26694416999816895,0.9386080503463745,1.1075005531311035,0.6,c1ncncn1
3,243,CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl,-4.046000003814697,-3.3217204793164625,20,4,5,5,0.75,0.25,0.5,0.49499999999999994,-0.27138834853508587,0.65,0.05625416748346317,0.18250377073906487,-0.77526395173454,0.11199355125427246,0.22228401899337769,0.5491333603858948,-0.4371398091316223,-0.11029046773910522,0.75,O=c1cccnn1-c1ccccc1
3,245,CCN(CC)c1nc(Cl)nc(NC(C)C)n1,-3.7850000858306885,-3.4302207515196494,16,5,4,4,0.6,0.2,0.39999999999999997,0.49075,-0.3922630261925189,0.8,0.5727338481290011,0.8286558345642541,-0.55096011816839,1.0882396697998047,0.0581170879304409,0.3267708122730255,0.7614688873291016,1.0301226377487183,0.6,c1ncncn1
3,250,CCN2c1ncccc1N(C)C(=O)c3cccnc23 ,-2.619999885559082,-3.4371359577017953,19,5,6,5,1.0,0.23333333333333334,0.7666666666666666,0.48833333333333334,0.46140964611341223,0.7333333333333333,0.24411789416465418,0.6962247585601403,-0.5660377903403105,1.4826034307479858,0.19131410121917725,0.4117854833602905,1.0708179473876953,1.2912893295288086,1.0,O=C1Nc2cccnc2Nc2ncccc21
3,254,CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O ,-5.349999904632568,-4.248864126558236,28,4,20,7,1.0,0.7,0.30000000000000004,0.51875,0.6023893252568192,0.9625,0.29211056347279307,0.6535303776683087,-0.1472359058565955,1.2002516984939575,0.046551115810871124,0.5110678672790527,0.6891838312149048,1.153700590133667,1.0,O=C1C=C2C=CC3C4CCCC4CCC3C2CC1
3,256,c1ccc2ccccc2c1,-3.5999999046325684,-3.88360103030091,10,0,10,3,,,,,-0.7231015260621872,,0.7427813527082074,0.9965457582448796,-0.9701425001453318,1.7501661777496338,0.09194645285606384,0.5448192358016968,1.205346941947937,1.6582196950912476,,c1ccc2ccccc2c1
3,258,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,-4.0970001220703125,-3.394594206925837,19,4,12,5,0.7083333333333334,0.7916666666666666,-0.08333333333333326,0.49541666666666656,0.30313288189493154,1.0,-0.06906825157099707,0.7298747763864043,0.23255813953488372,0.9912919402122498,0.07321122288703918,0.4737235903739929,0.5175683498382568,0.9180806875228882,0.7083333333333334,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
3,262,Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F ,-7.280000686645508,-5.389075564396549,24,4,5,6,0.5,1.0,-0.5,0.51775,-0.48292016111783215,0.95,-0.23926897274985154,0.26774053112755775,0.3521985198084458,1.5430490970611572,0.4554480314254761,0.8138555884361267,0.7291935086250305,1.0876010656356812,0.5,O=C(NC(=O)c1ccccc1)Nc1ccccc1
3,263,O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.677999973297119,-4.018353387510629,27,6,16,7,0.8333333333333334,0.75,0.08333333333333337,0.5011979166666667,0.5350551947890595,0.875,-0.1573853405989005,0.5163471898313603,0.16410571604179472,1.5012648105621338,0.5728352665901184,0.5054180026054382,0.9958468079566956,0.9284295439720154,0.8333333333333334,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
3,275,Ic1cccc2ccccc12,-4.550000190734863,-4.854844145672707,11,0,9,3,,,,,-0.38549408398798796,,0.42774001100037007,0.6636363636363638,-0.8545454545454546,1.601306438446045,0.48064538836479187,0.7517552971839905,0.8495511412620544,1.1206610202789307,,c1ccc2ccccc2c1
3,279,CN(C)C(=O)Oc1cc(C)nn1c2ccccc2,-2.0899999141693115,-2.6834619212993944,18,5,7,5,1.0,0.4,0.6,0.5222857142857142,0.36676064224348154,0.4,0.05585722424972565,0.4244306418219461,-0.432712215320911,1.1954675912857056,0.42425522208213806,0.459018349647522,0.7364492416381836,0.7712123394012451,1.0,c1ccc(-n2cccn2)cc1
3,293,CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O,-5.2820000648498535,-3.872251790821725,20,2,16,5,0.5,0.75,-0.25,0.54625,0.3365159843894669,1.0,0.20282114634760193,0.47218045112781953,-0.28872180451127816,1.746708869934082,0.5305630564689636,0.6550737619400024,1.0916351079940796,1.2161457538604736,0.5,O=C1CCC2C3=CCc4ccccc4C3CCC12
3,294,CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2,-4.576000213623047,-3.8333003448534253,27,10,7,7,0.9714285714285714,0.6285714285714286,0.34285714285714286,0.504,0.27945630836774316,0.6714285714285714,0.43266700374479533,0.5969465648854961,0.019236641221374046,0.37779831886291504,0.21544486284255981,0.5567916631698608,-0.1789933443069458,0.16235345602035522,0.9714285714285714,O=S(=O)(NNc1ncccn1)c1ccccc1
3,298,OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O,-0.4100000858306885,0.22488352660023692,34,16,0,9,,,,,-0.6493425497620059,,0.4789568769737198,0.5079510703363915,-0.19174311926605506,3.0555341243743896,1.9667370319366455,0.8173965215682983,2.238137722015381,1.0887970924377441,,C1CCC(OCC2CCCC(OC3CCCO3)O2)OC1
3,323,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 ,-2.322000026702881,-2.6051098203329905,17,5,9,5,0.6,0.7555555555555555,-0.15555555555555556,0.4703333333333333,0.09364346799342219,1.0,0.10232061653629673,0.6789673032831797,0.5517241379310344,0.3199709355831146,0.3001582622528076,0.3218621015548706,-0.0018911659717559814,0.019812673330307007,0.6,O=C1NC(=O)C(c2ccccc2)C(=O)N1
3,326,CCN(CC)C(=O)CSc1ccc(Cl)nn1,-1.715999960899353,-3.493946011562846,16,4,4,4,0.875,0.375,0.5,0.4971875,-0.07550014697289167,0.75,0.442638116566561,0.6017699115044247,-0.2595870206489675,0.21293388307094574,0.06978975236415863,0.42481860518455505,-0.21188472211360931,0.1431441307067871,0.875,c1ccnnc1
3,339,c3ccc2nc1ccccc1cc2c3,-3.6700000762939453,-4.4567116823108135,14,1,11,4,1.0,0.0,1.0,0.4918181818181819,-0.3739280976634708,1.0,0.8498365855987973,0.9321474064915131,-0.9143498426444197,1.1857460737228394,0.25790342688560486,0.7105116248130798,0.4752344489097595,0.9278426170349121,1.0,c1ccc2nc3ccccc3cc2c1
3,343,CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O ,-3.5859999656677246,-4.267522811059912,24,6,11,6,0.8333333333333334,0.9696969696969697,-0.13636363636363635,0.5052272727272727,0.2598751313684262,0.8333333333333334,0.38937223072828603,0.7833840800347976,0.03958242714223575,1.4136908054351807,0.383039653301239,0.5150121450424194,0.8986786603927612,1.0306510925292969,0.8333333333333334,O=C(NN1CCc2ccccc21)c1ccccc1
3,344,CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23 ,-6.005000114440918,-4.555941511121863,29,5,19,8,0.9157894736842105,0.5157894736842106,0.3999999999999999,0.5205263157894736,0.3608145804616209,1.0,0.43459459271287665,0.3724137931034482,-0.19802955665024624,1.8998578786849976,0.7728091478347778,0.6807829141616821,1.2190749645233154,1.1270487308502197,0.9157894736842105,O=C1CCCC(CCC2CC=CC3=CCCCC32)O1
3,351,Cc1ccc2ccccc2c1,-3.7699999809265137,-4.409829437981649,11,0,11,3,,,,,-0.19583299433917967,,0.5663278484943844,0.634703196347032,-0.41457966329616674,1.7867884635925293,0.3395560085773468,0.7661091685295105,1.020679235458374,1.4472324848175049,,c1ccc2ccccc2c1
3,379,Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3,-2.4040000438690186,-1.619801414300136,19,7,6,5,0.5714285714285714,0.42857142857142855,0.14285714285714285,0.49023809523809525,-0.2529408431610044,0.7142857142857143,0.7463095549096774,0.3760984182776802,-0.11247803163444642,0.8712878227233887,0.0867239385843277,0.5017258524894714,0.36956197023391724,0.7845638990402222,0.5714285714285714,c1ccc(-c2cnc3ncncc3n2)cc1
3,381,OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl ,-1.840000033378601,-1.7929448520527604,17,6,0,5,,,,,-0.7852765136345919,,0.035861498096156,0.3515678994325143,-0.05418719211822659,1.5331896543502808,0.8391366004943848,0.5446323156356812,0.9885573387145996,0.694053053855896,,C1CC2OCOC2O1
3,383,COc1nc(NC(C)C)nc(NC(C)C)n1,-2.4779999256134033,-2.880281515412941,16,6,4,4,0.6666666666666666,0.3333333333333333,0.3333333333333333,0.50875,-0.2934544722644348,0.6666666666666666,0.3984980428467137,0.5101276754281633,-0.4534534534534535,1.22026526927948,0.16385020315647125,0.271452397108078,0.9488128423690796,1.05641508102417,0.6666666666666666,c1ncncn1
3,398,CN(C(=O)COc1nc2ccccc2s1)c3ccccc3,-4.873000144958496,-3.7046667340870223,21,4,9,6,1.0,0.5,0.5,0.4972222222222221,0.18215286097065467,0.8055555555555556,0.5247898410864585,0.5487646293888166,-0.5253576072821846,0.8421768546104431,0.3018712103366852,0.5027754306793213,0.3394014239311218,0.5403056144714355,1.0,O=C(COc1nc2ccccc2s1)Nc1ccccc1
3,399,Oc1cccc2ncccc12 ,-2.5399999618530273,-2.07571686957861,11,2,6,3,0.5,0.08333333333333333,0.4166666666666667,0.44999999999999996,-0.36779978227548915,0.75,0.7107482279107425,0.43636363636363645,-0.7363636363636363,1.075176477432251,0.21696937084197998,0.6153643727302551,0.45981210470199585,0.858207106590271,0.5,c1ccc2ncccc2c1
3,414,ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,-6.307000160217285,-7.192128958588297,18,0,7,5,,,,,-0.5292944298974523,,-0.6223584559430728,-0.1632865535393682,-0.25337500680693187,1.5280808210372925,1.4866162538528442,1.3618240356445312,0.16625678539276123,0.04146456718444824,,C1=CC2CC1C1C3C=CC(C3)C21
3,421,CCN(CC)c1nc(Cl)nc(n1)N(CC)CC,-4.410999774932861,-3.7176017840233366,17,5,4,5,0.6,0.0,0.6,0.51875,-0.4115591614632628,0.6,0.3815546965558635,0.8358560064048394,-0.5295951183694197,1.336978793144226,0.09005158394575119,0.45609229803085327,0.8808864951133728,1.246927261352539,0.6,c1ncncn1
3,424,OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O ,-3.9519999027252197,-3.739073395701583,20,4,10,5,0.75,0.6,0.15000000000000002,0.5045000000000001,0.027230700694591835,0.9,0.31432008801757433,0.5180722891566265,-0.1792168674698795,1.4747241735458374,0.16735507547855377,0.4482981860637665,1.0264259576797485,1.3073691129684448,0.75,O=C1CN=C(c2ccccc2)c2ccccc2N1
3,442,CCN2c1ncccc1N(CC)C(=O)c3cccnc23 ,-2.859999895095825,-3.7302414978084535,20,5,7,5,1.0,0.2,0.8,0.4728571428571429,0.466420973527421,0.6571428571428571,0.15674803208708413,0.7998495109104589,-0.4746145502996674,1.0786302089691162,0.0013522105291485786,0.3830854296684265,0.6955447793006897,1.0772780179977417,1.0,O=C1Nc2cccnc2Nc2ncccc21
3,452,Clc1cccc2ccccc12,-3.930000066757202,-4.524571897910098,11,0,9,3,,,,,-0.5386355694078736,,0.501670383272039,0.9,-0.5545454545454546,2.2219340801239014,0.07548956573009491,0.7417600750923157,1.4801740646362305,2.14644455909729,,c1ccc2ccccc2c1
3,459,c2ccc1ocnc1c2,-1.159999966621399,-1.6406278511852461,9,2,4,3,1.0,0.0,1.0,0.50125,0.24771684715343115,0.75,0.614704768862218,0.5499999999999999,-0.8666666666666667,0.30398210883140564,0.27457955479621887,0.3063099980354309,-0.0023278892040252686,0.029402554035186768,1.0,c1ccc2ocnc2c1
3,465,O=C1NC(=O)NC(=O)C1(CC)c1ccccc1,-2.322000026702881,-2.6051098203329905,17,5,9,5,0.6,0.7555555555555555,-0.15555555555555556,0.5127777777777778,0.09375886356153264,1.0,0.10250969082727568,0.6794081381011099,0.5511713933415537,0.3199707269668579,0.3001583218574524,0.34430351853370667,-0.024332791566848755,0.019812405109405518,0.6,O=C1NC(=O)C(c2ccccc2)C(=O)N1
3,467,c2ccc1[nH]nnc1c2,-0.7799999713897705,-1.901853425237782,9,3,4,3,0.6666666666666666,0.0,0.6666666666666666,0.49,0.24053511772118197,0.8333333333333334,0.8106924338010206,0.5333333333333333,-0.9,1.1859081983566284,0.24835564196109772,0.28394925594329834,0.9019589424133301,0.9375525712966919,0.6666666666666666,c1ccc2[nH]nnc2c1
3,482,CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.003000259399414,-7.502498318536581,35,5,17,9,0.8,0.6941176470588235,0.10588235294117654,0.5128235294117648,-0.09944856679136602,1.0,0.1588203915396672,0.3772341776982207,-0.05761951493060423,0.17052270472049713,0.9666157960891724,1.2453148365020752,-1.0747921466827393,-0.7960931062698364,0.8,O=C(CNc1ccccc1)OCc1cccc(Oc2ccccc2)c1
3,488,O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 ,-2.8399999141693115,-3.6123339023879857,22,3,16,6,0.6666666666666666,0.2708333333333333,0.3958333333333333,0.4764583333333334,-0.030137706998940725,1.0,0.04172913276776408,0.6871823828345569,-0.8226990400903446,1.1131514310836792,0.43870213627815247,0.6002196073532104,0.5129318237304688,0.6744493246078491,0.6666666666666666,O=c1oc2ccccc2cc1C1CCCc2ccccc21
3,493,CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O,-3.7960000038146973,-3.9348440974876064,22,6,10,6,1.0,0.8666666666666667,0.1333333333333333,0.49349999999999994,0.35943037609158074,0.9,0.4069679419617575,0.2368569813453929,-0.5647258338044092,0.2368360310792923,0.0005117247928865254,0.5437626838684082,-0.3069266676902771,0.23632431030273438,1.0,O=C1CN=C(c2ccccc2)c2ccccc2N1
3,496,Nc2cccc3nc1ccccc1cc23 ,-4.21999979019165,-3.796696122857062,15,2,10,4,0.5,0.5,0.0,0.47800000000000004,-0.5363689031303439,1.0,0.8926431380563388,0.8749999999999999,-0.47857142857142854,0.8349968791007996,0.18579675257205963,0.6541383266448975,0.1808585524559021,0.6492001414299011,0.5,c1ccc2nc3ccccc3cc2c1
3,510,O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.46999979019165,-3.5233340788412355,24,6,13,6,0.8333333333333334,0.7948717948717948,0.03846153846153855,0.5024358974358974,0.49858321018290525,0.8461538461538461,-0.20569963043065215,0.7638279192273923,-0.019315188762071996,1.1981130838394165,0.06559767574071884,0.3795771300792694,0.8185359239578247,1.1325154304504395,0.8333333333333334,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
3,514,CNC(=O)Oc1ccccc1C2OCCO2,-1.5699999332427979,-1.6876504051301606,16,5,5,4,0.8,0.44,0.36000000000000004,0.5192,0.10275984041791203,0.88,0.3857217198295539,0.22418879056047195,-0.11799410029498524,0.4251210689544678,0.3506407141685486,0.5325676798820496,-0.10744661092758179,0.07448035478591919,0.8,c1ccc(C2OCCO2)cc1
3,536,CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C,-3.0899999141693115,-3.80378281856957,18,3,12,5,1.0,0.3333333333333333,0.6666666666666667,0.49250000000000005,0.45223663938704245,1.0,0.15880868034289167,0.5211558307533539,-0.3787409700722394,1.3849048614501953,0.20979268848896027,0.48032498359680176,0.9045798778533936,1.1751121282577515,1.0,O=C1C=CC2CCC3CC(=O)OC3C2=C1
3,537,OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O,-0.8500001430511475,-1.364363954876378,20,7,5,5,1.0,0.37142857142857144,0.6285714285714286,0.5057142857142857,0.4997085616802471,0.7714285714285715,0.3494894235064306,0.7999999999999999,0.019548872180451125,2.2237491607666016,0.39183661341667175,0.551098108291626,1.6726510524749756,1.8319125175476074,1.0,c1ccc(OC2CCCCO2)cc1
3,539,CCNc1nc(NC(C)C)nc(SC)n1,-3.0399999618530273,-2.9026491131174565,15,5,3,4,0.6,0.26666666666666666,0.3333333333333333,0.5063333333333334,-0.32492298094584127,0.7333333333333333,0.640820323532076,0.46332737030411447,-0.6064400715563506,1.314206600189209,0.012957500293850899,0.33538323640823364,0.9788233637809753,1.3012491464614868,0.6,c1ncncn1
3,549,CCNc1nc(NC(C)(C)C)nc(SC)n1,-4.0,-3.2687781067834525,16,5,4,4,0.6,0.25,0.35,0.5175,-0.3226440339888718,0.8,0.6124261756270253,0.30177514792899407,-0.4674556213017751,1.330184817314148,0.168398916721344,0.29172858595848083,1.0384562015533447,1.1617858409881592,0.6,c1ncncn1
3,554,Brc1ccc2ccccc2c1,-4.400000095367432,-4.854807478093123,11,0,9,3,,,,,-0.5980845502791163,,0.5028144449249208,0.9086757990867581,-0.7152638146977822,1.6957502365112305,0.3666079640388489,0.857298731803894,0.8384515047073364,1.3291423320770264,,c1ccc2ccccc2c1
3,558,c1ccc2c(c1)sc3ccccc23,-4.380000114440918,-4.932007948913361,13,0,10,4,,,,,-0.8624393618641035,,0.36616408537533524,0.7527806820298386,-0.9033183637560175,1.7151885032653809,0.17950351536273956,0.8281800746917725,0.8870084285736084,1.5356849431991577,,c1ccc2c(c1)sc1ccccc12
3,578,CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) ,-3.4800000190734863,-3.573879838417565,22,3,16,6,1.0,0.8958333333333334,0.10416666666666663,0.5058333333333332,0.6856009686721225,1.0,0.1492745654681988,0.7108977978543197,-0.18012422360248448,2.1860976219177246,0.3518012762069702,0.5312573313713074,1.6548402309417725,1.8342963457107544,1.0,O=C1C=C2CCC3C4CCC(=O)C4CC(=O)C3C2CC1
3,582,Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2,-3.799999952316284,-4.017065282878208,24,5,10,6,0.8,1.0,-0.19999999999999996,0.4781,0.3540368610758998,0.84,0.42395357452107757,0.2617801047120419,0.24781849912739964,1.5803576707839966,0.19726048409938812,0.6734697222709656,0.906887948513031,1.3830971717834473,0.8,O=S(=O)(c1ccccc1)c1ccccc1
3,584,CCc1ccc2ccccc2c1,-4.289999961853027,-4.955258187640692,12,0,12,3,,,,,0.08220138284020036,,0.39534950794572554,0.6561403508771929,-0.39579745461116567,1.6254184246063232,0.7331544160842896,0.7479883432388306,0.8774300813674927,0.8922640085220337,,c1ccc2ccccc2c1
3,587,c1c(NC(=O)c2ccccc2(I))cccc1,-4.210000038146973,-4.190362998848329,16,2,10,4,0.5,1.0,-0.5,0.5025000000000001,0.06167011186148445,1.0,0.21746828919576097,0.631268436578171,0.26253687315634217,0.2086748331785202,0.43414726853370667,0.6770651340484619,-0.4683902859687805,-0.22547243535518646,0.5,O=C(Nc1ccccc1)c1ccccc1
3,588,Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C,-3.684999942779541,-3.0828007667375124,27,10,6,7,0.9,0.5,0.4,0.5411666666666667,0.39662996547736923,0.8,0.2211342270160218,0.6371546403038215,-0.21767669311769272,1.37190842628479,0.12347178161144257,0.44443511962890625,0.9274733066558838,1.248436689376831,0.9,O=c1nc2[nH]c3ccccc3nc-2c(=O)[nH]1
3,593,O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.9070000648498535,-3.645876132049864,25,6,14,7,0.8333333333333334,0.7619047619047619,0.07142857142857151,0.4811309523809523,0.5136145638976208,0.8571428571428571,-0.1998500248628875,0.7757951900698217,0.09930178432893717,1.2817124128341675,0.21633735299110413,0.4727316200733185,0.8089808225631714,1.0653750896453857,0.8333333333333334,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
3,599,Oc1ccccn1,1.0199999809265137,-0.5043129049160737,7,2,3,2,0.5,0.16666666666666666,0.33333333333333337,0.4833333333333333,-0.07881104062391006,0.5,0.31524416249564025,0.3214285714285715,-0.8214285714285715,1.0761910676956177,0.3831409215927124,0.49627649784088135,0.5799145698547363,0.6930501461029053,0.5,c1ccncc1
3,606,Cc1cccc2ccccc12,-3.700000047683716,-4.199560699499679,11,0,11,3,,,,,-0.19538741243226784,,0.5650392737906125,0.5181818181818182,-0.28181818181818186,1.8078017234802246,0.35655155777931213,0.6130638718605042,1.1947379112243652,1.4512501955032349,,c1ccc2ccccc2c1
3,607,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 ,-3.569999933242798,-4.262383612814025,20,3,12,5,0.9166666666666666,0.5555555555555556,0.36111111111111105,0.4970833333333332,0.5779664101149496,0.9166666666666666,0.7089721297410049,0.7560240963855422,-0.04668674698795181,1.217682957649231,0.24959796667099,0.6222124099731445,0.5954705476760864,0.968084990978241,0.9166666666666666,c1ccc2ccccc2c1
3,612,Cc1ccnc(C)c1,0.37999987602233887,-1.1851370663437777,8,1,5,2,1.0,0.0,1.0,0.552,0.8153742483272114,0.8,0.18531232916527532,0.1666666666666667,-0.9047619047619048,0.8563288450241089,0.4979347586631775,0.2968752980232239,0.559453547000885,0.3583940863609314,1.0,c1ccncc1
3,616,Cc1ccc2cc(C)ccc2c1,-4.889999866485596,-4.853366716598766,12,0,12,3,,,,,-0.030144284262423205,,0.5747688105152071,0.6584081109070821,-0.881007179126188,1.6602214574813843,0.23954568803310394,0.7654879093170166,0.8947335481643677,1.4206757545471191,,c1ccc2ccccc2c1
3,622,Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F,-4.445000171661377,-4.5696382240123015,24,2,14,6,1.0,0.07142857142857142,0.9285714285714286,0.47214285714285714,-0.0799258719518437,1.0,0.12586028111956996,0.025724875257054018,-0.7932839075447011,1.2372498512268066,0.014223029837012291,0.9725813269615173,0.2646685242652893,1.2230268716812134,1.0,O=c1c(-c2ccccc2)c[nH]cc1-c1ccccc1
3,627,O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O,-3.7960000038146973,-3.5909381202620736,21,6,10,6,0.8333333333333334,0.8666666666666667,-0.033333333333333326,0.503,0.25830084609403375,0.95,0.4443309891358508,0.47204161248374515,-0.3563068920676203,1.1561380624771118,0.35616976022720337,0.46826571226119995,0.6878723502159119,0.7999683022499084,0.8333333333333334,O=C1CN=C(c2ccccc2)c2ccccc2N1
3,632,Cc1cccc2c(C)cccc12,-4.678999900817871,-4.497732102693059,12,0,12,3,,,,,-0.030250990027116165,,0.5737524192504039,0.42629379635138126,-0.3131692428555514,1.7358639240264893,0.20762905478477478,0.610797107219696,1.1250667572021484,1.528234839439392,,c1ccc2ccccc2c1
3,633,NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl ,-2.630000114440918,-1.9670874189891885,17,7,2,5,0.8571428571428571,0.8571428571428571,0.0,0.5160714285714285,0.20656012896079998,1.0,0.7087362508654992,0.45945945945945943,-0.27518427518427513,1.8262712955474854,0.43874767422676086,0.6651092767715454,1.16116201877594,1.3875236511230469,0.8571428571428571,O=S1(=O)NCNc2ccccc21
3,634,C1=Cc2cccc3cccc1c23,-3.9600000381469727,-5.32432061885323,12,0,12,3,,,,,-0.33335246568136645,,0.09091430882219084,0.8291814946619217,-0.31672597864768687,1.5616867542266846,0.34694916009902954,0.7618885040283203,0.7997982501983643,1.2147376537322998,,C1=Cc2cccc3cccc1c23
3,636,CCNc1nc(NC(C)C)nc(OC)n1,-2.0840001106262207,-2.5108536556011583,15,6,3,4,0.6666666666666666,0.2222222222222222,0.4444444444444444,0.4925,-0.29784606586702117,0.6666666666666666,0.5144613864975821,0.3774597495527728,-0.477638640429338,1.3129009008407593,0.08486412465572357,0.24263431131839752,1.070266604423523,1.2280367612838745,0.6666666666666666,c1ncncn1
3,642,Oc1cccc2cccnc12 ,-2.4200000762939453,-2.0677509002740644,11,2,6,3,0.5,0.08333333333333333,0.4166666666666667,0.49416666666666664,-0.36779978227548915,0.75,0.695837425926601,0.48181818181818187,-0.8909090909090911,0.9910234212875366,0.20239786803722382,0.5662985444068909,0.42472487688064575,0.7886255383491516,0.5,c1ccc2ncccc2c1
3,643,C1CCc2ccccc2C1,-4.369999885559082,-3.585128928011019,10,0,10,3,,,,,0.6567038663675381,,-0.6607204412253485,0.006153875284685681,-0.7839506172839505,1.0246096849441528,0.36681434512138367,0.535286545753479,0.48932313919067383,0.6577953100204468,,c1ccc2c(c1)CCCC2
3,644,Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 ,-2.9000000953674316,-3.5821773125742578,24,4,16,6,0.5,0.25,0.25,0.531875,0.1682799410338589,1.0,0.15335526999462876,0.7299441298056102,-0.3078612209046992,3.1769888401031494,0.37706729769706726,0.5773242115974426,2.5996646881103516,2.7999215126037598,0.5,O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc21
3,650,c1cc2ccc3cccc4ccc(c1)c2c34,-6.176000118255615,-6.809684357463918,16,0,16,4,,,,,-0.8606629658238704,,0.8606629658238704,1.0,-1.0,1.9307775497436523,0.4505612552165985,1.0934362411499023,0.83734130859375,1.4802162647247314,,c1cc2ccc3cccc4ccc(c1)c2c34
3,652,CC1(C)CON(Cc2ccccc2Cl)C1=O,-2.3380000591278076,-3.047639925348334,16,3,8,4,1.0,0.5,0.5,0.5037499999999999,0.6736090399423428,0.9166666666666666,0.26261850235637596,0.5316642120765831,0.12812960235640647,0.7850337624549866,0.23497360944747925,0.3624601364135742,0.42257362604141235,0.5500601530075073,1.0,O=C1CCON1Cc1ccccc1
3,655,CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O,-4.4019999504089355,-3.9047941429818485,21,2,17,6,0.8823529411764706,0.9411764705882353,-0.05882352941176472,0.48647058823529415,0.056869323590469006,1.0,0.012084731262974666,0.6012987012987013,-0.1948051948051948,1.5913583040237427,0.5143238306045532,0.6191315650939941,0.9722267389297485,1.0770344734191895,0.8823529411764706,O=C1CCC2C1CCC1C3CCCCC3CCC21
3,657,c1ccc2ncccc2c1,-1.2999999523162842,-2.5207484456034717,10,1,7,3,1.0,0.0,1.0,0.49285714285714294,-0.13483997249264842,1.0,0.7491109582924912,0.8666666666666665,-0.9151515151515152,0.26848334074020386,0.20321519672870636,0.38859665393829346,-0.1201133131980896,0.0652681440114975,1.0,c1ccc2ncccc2c1
3,659,OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F ,-1.7999999523162842,-1.7222315495468863,22,7,4,6,1.0,0.14285714285714285,0.8571428571428572,0.4625,0.33305482967379446,0.7857142857142857,-0.2760925725917144,0.36430594900849855,-0.6464589235127478,1.8278825283050537,1.1261227130889893,0.5832927227020264,1.2445898056030273,0.7017598152160645,1.0,c1ccc(C(Cn2cncn2)Cn2cncn2)cc1
3,662,O=C1NC(=O)C(=O)C(=O)N1 ,-1.25,-1.3009699502460115,10,6,0,3,,,,,-0.8771855821059449,,-0.5755765314519715,0.29969559098229515,-0.2804878048780488,0.3276861906051636,0.38529172539711,0.39632052183151245,-0.06863433122634888,-0.05760553479194641,,O=C1NC(=O)C(=O)C(=O)N1
3,674,CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O,-4.119999885559082,-4.020490583577743,21,2,17,6,0.8823529411764706,0.8529411764705882,0.02941176470588236,0.5111764705882353,0.30747745484282996,1.0,0.21883530569895102,0.5324675324675324,-0.1077922077922078,1.5535701513290405,0.5376513600349426,0.5720812082290649,0.9814889430999756,1.0159187316894531,0.8823529411764706,O=C1CCC2C1CCC1C3CCCCC3=CCC21
3,676,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,-9.017999649047852,-9.364893575655813,22,0,22,6,,,,,-0.8740073734751262,,0.8737545875339098,0.9997107736743555,-0.9444444444444445,3.1018800735473633,0.8070983290672302,1.911715030670166,1.1901650428771973,2.2947816848754883,,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56
3,678,c1c(OC)c(OC)C2C(=O)OCC2c1,-1.8990000486373901,-2.8707428623953173,14,4,4,4,1.0,0.3125,0.6875,0.50625,0.34575763414086785,1.0,0.5388430661935604,0.4153846153846154,-0.15164835164835166,0.18125271797180176,0.29036837816238403,0.39200717210769653,-0.21075445413589478,-0.10911566019058228,1.0,O=C1OCC2C=CC=CC12
3,681,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl ,-5.670000076293945,-5.107921534999708,18,4,3,5,1.0,0.0,1.0,0.49458333333333326,-0.2806677069075603,0.3333333333333333,0.5883626744802932,0.8012422360248448,-0.3768115942028985,2.0868966579437256,0.023784538730978966,0.8092896342277527,1.2776069641113281,2.0631120204925537,1.0,c1ccncc1
3,686,CCNc1nc(Cl)nc(NCC)n1 ,-4.550000190734863,-2.4234240525542314,13,5,2,4,0.6,0.4,0.19999999999999996,0.5025000000000001,-0.3916118387422963,0.4,0.6321733968268497,0.7437325905292479,-0.4986072423398329,1.219637155532837,0.1079234778881073,0.23176990449428558,0.9878672361373901,1.1117136478424072,0.6,c1ncncn1
3,688,CSc1nc(nc(n1)N(C)C)N(C)C,-2.6760001182556152,-2.142221507210255,14,5,0,4,,,,,-0.2916513158514215,,0.3118068588461729,0.05829830881301374,-0.9547511312217194,2.799940586090088,0.8788476586341858,0.41597095131874084,2.38396954536438,1.9210929870605469,,c1ncncn1
3,703,Cc1ncc(N(=O)=O)n1CCO,-1.2200000286102295,-1.5029417134499239,12,6,1,3,0.8333333333333334,0.6666666666666666,0.16666666666666674,0.51,0.364914527027702,0.16666666666666666,0.024561554703787635,0.27272727272727276,-0.3076923076923077,1.0177197456359863,0.3743427097797394,0.5242314338684082,0.4934883117675781,0.6433770656585693,0.8333333333333334,c1c[nH]cn1
3,707,COCCCNc1nc(NC(C)C)nc(SC)n1,-2.927999973297119,-3.0951052964405577,18,6,3,5,0.6666666666666666,0.2222222222222222,0.4444444444444444,0.5158333333333334,-0.28274732574119277,0.8888888888888888,0.570711391809714,0.18595041322314051,-0.6198347107438017,1.5913549661636353,0.13297991454601288,0.323085218667984,1.2682697772979736,1.458375096321106,0.6666666666666666,c1ncncn1
3,716,O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-5.071000099182129,-3.8455642783076467,26,6,15,7,0.8333333333333334,0.7555555555555555,0.07777777777777783,0.5065000000000001,0.5255772870577932,0.8555555555555555,-0.20881521842700204,0.6479503961419221,0.1305545986910093,1.3862218856811523,0.40680035948753357,0.4949190020561218,0.8913028836250305,0.9794214963912964,0.8333333333333334,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
3,725,OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl,-4.380000114440918,-3.8693973319988926,22,3,11,6,1.0,0.3333333333333333,0.6666666666666667,0.5234848484848486,0.08233736902577449,1.0,0.14166870847081786,0.6977928692699491,-0.6638370118845501,2.696173906326294,0.0391562357544899,0.6330448389053345,2.06312894821167,2.657017707824707,1.0,c1ccc(C(c2ccccc2)c2cncnc2)cc1
3,732,C1CC=CC1,-2.0999999046325684,-2.3378596319993505,5,0,5,2,,,,,0.9128709291752769,,-0.9128709291752769,-1.0,-0.6666666666666666,0.045668162405490875,0.4542936682701111,0.20855087041854858,-0.1628827154636383,-0.4086255133152008,,C1=CCCC1
3,740,Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O,-3.499000072479248,-3.9109026624131715,22,6,9,6,0.8333333333333334,0.8703703703703703,-0.03703703703703698,0.5083333333333333,0.15453184672193238,0.9629629629629629,0.49921254572996,0.4466403162055336,-0.36871823828345573,1.2627838850021362,0.30837661027908325,0.4822385013103485,0.7805453538894653,0.954407274723053,0.8333333333333334,O=C1CN=C(c2ccccc2)c2ccccc2N1
3,746,CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23,-3.753999948501587,-3.938888132412688,20,3,10,5,1.0,0.7333333333333333,0.2666666666666667,0.4958333333333333,0.12375493388463175,0.8666666666666667,0.2327215423365088,0.5150602409638555,-0.5783132530120482,0.2624397277832031,0.0405837781727314,0.5365322232246399,-0.27409249544143677,0.22185595333576202,1.0,O=C1CN=C(c2ccccc2)c2ccccc2N1
3,752,Oc1cccc2ccccc12,-2.2200000286102295,-2.7494522462395268,11,1,9,3,1.0,0.2222222222222222,0.7777777777777778,0.5399999999999999,-0.38549408398798796,1.0,0.8290763176180014,0.9363636363636365,-0.9363636363636365,0.46374303102493286,0.1372041255235672,0.8134828209877014,-0.34973978996276855,0.32653892040252686,1.0,c1ccc2ccccc2c1
3,754,COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O ,-3.638000011444092,-3.160762089834093,31,11,4,8,0.9090909090909091,0.3181818181818182,0.5909090909090908,0.5076136363636364,0.03014388910509372,0.8636363636363636,0.6686647833244775,0.2639225181598063,-0.22235673930589187,0.2065785974264145,0.14829027652740479,0.4867987334728241,-0.2802201509475708,0.058288320899009705,0.9090909090909091,c1ccc2nc(N3CCNCC3)ncc2c1
3,755,C1Cc2c3c1cccc3cc4c2ccc5ccccc54,-7.850000381469727,-7.718792138998376,20,0,20,5,,,,,-0.14369190335078902,,0.6466135650785506,0.9368421052631578,-0.9037593984962405,2.3748316764831543,0.31787797808647156,1.3257298469543457,1.0491018295288086,2.0569536685943604,,c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2
3,756,CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C,-5.269999980926514,-4.854561780365987,25,2,21,7,1.0,0.7619047619047619,0.23809523809523814,0.4961904761904762,0.42998362500038584,1.0,0.2797532744336788,0.7376923076923076,0.04923076923076923,0.9908286333084106,0.5407382845878601,0.8234165906906128,0.16741204261779785,0.45009034872055054,1.0,O=C1C=C2C=CC3C4CCCC4CCC3C2CC1
3,761,NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl ,-2.680000066757202,-3.2828257807927557,20,7,2,5,0.8571428571428571,0.8571428571428571,0.0,0.5167857142857142,0.10079738423850908,1.0,0.6244890572370787,0.47098718914845517,-0.4845516201959306,1.2715380191802979,0.31487253308296204,0.49761340022087097,0.7739245891571045,0.9566655158996582,0.8571428571428571,O=S1(=O)NCNc2ccccc21
3,791,c1nccc(C(=O)NN)c1,0.009000062942504883,-1.1161626053159448,10,4,3,3,1.0,0.75,0.25,0.5108333333333335,0.7360820216043799,1.0,0.358604061807262,0.07975460122699388,-0.3006134969325153,0.7087321877479553,0.27718520164489746,0.5018163919448853,0.20691579580307007,0.43154698610305786,1.0,c1ccncc1
3,792,OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl ,-5.460000038146973,-5.481174546736002,17,1,4,5,0.0,0.25,-0.25,0.465,-0.6759678360228565,1.0,-0.15765316232591625,0.009828009828009826,0.24570024570024568,0.24762339890003204,1.546913981437683,0.9627066850662231,-0.7150833010673523,-1.2992905378341675,0.0,C1=CC2C3C=CC(C3)C2C1
3,799,ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl ,-5.639999866485596,-6.4724004952231855,16,0,5,4,,,,,-0.5783712253702489,,-0.5427791932598027,-0.02947679503391053,-0.12979351032448375,1.340511679649353,1.1392879486083984,1.0691304206848145,0.2713812589645386,0.2012237310409546,,C1=CC2C3C=CC(C3)C2C1
3,801,c1ccc2c(c1)[nH]c3ccccc32,-5.269999980926514,-4.746642358792093,13,1,10,4,0.8,0.6,0.20000000000000007,0.49499999999999994,-0.6350852961085882,1.0,0.8660254037844386,0.8078025768117246,-0.8611244001704437,1.5057830810546875,0.305142879486084,0.8681482672691345,0.637634813785553,1.2006402015686035,0.8,c1ccc2c(c1)[nH]c1ccccc12
3,813,c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2,-7.920000076293945,-8.11617291697882,21,0,21,6,,,,,-0.08780314377753308,,0.694193605491121,0.9129870129870129,-0.8948051948051948,2.852421522140503,0.6479570865631104,1.6773089170455933,1.1751126050949097,2.2044644355773926,,c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2
3,816,CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C ,-4.300000190734863,-4.3446356039602625,22,2,18,6,0.5,0.6666666666666666,-0.16666666666666663,0.5172222222222222,0.3312643751145272,1.0,0.019452484894462736,0.5076228119706382,-0.4997176736307172,1.2153037786483765,0.6344520449638367,0.6315096616744995,0.583794116973877,0.5808517336845398,0.5,c1ccc2c(c1)CCC1C2CCC2CCCC21
3,822,Cc1ncc(N(=O)=O)n1CCO ,-1.2599999904632568,-1.5029417134499239,12,6,1,3,0.8333333333333334,0.6666666666666666,0.16666666666666674,0.45666666666666667,0.364914527027702,0.16666666666666666,0.024561554703787635,0.27272727272727276,-0.3076923076923077,1.0177197456359863,0.3743427097797394,0.4934850037097931,0.5242347717285156,0.6433770656585693,0.8333333333333334,c1c[nH]cn1
3,828,O=C2NC(=O)C1(CCCCC1)C(=O)N2,-3.059999942779541,-1.9482304302305846,14,5,6,4,0.6,1.0,-0.4,0.49433333333333346,-0.08846813254283768,1.0,-0.04763668675383568,0.856196785667029,-0.7405764966740578,0.3726554811000824,0.08061879128217697,0.2976880967617035,0.0749673843383789,0.29203668236732483,0.6,O=C1NC(=O)C2(CCCCC2)C(=O)N1
3,829,CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 ,-0.8500001430511475,-2.635666417271267,15,4,6,4,0.7916666666666666,0.6666666666666666,0.125,0.485625,-0.06516159978252592,0.8333333333333334,0.19729484378598128,0.5985663082437276,0.3118279569892473,0.258234441280365,0.4143467843532562,0.391300767660141,-0.133066326379776,-0.15611234307289124,0.7916666666666666,O=C1C=CCCC1
3,844,CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O ,-4.954999923706055,-3.628443192351386,21,3,15,6,0.6666666666666666,0.8222222222222222,-0.15555555555555556,0.5148888888888888,0.2935179575965939,1.0,0.13395450413804286,0.5454545454545454,-0.22857142857142856,1.9102123975753784,0.9795464873313904,0.7005634307861328,1.2096489667892456,0.930665910243988,0.6666666666666666,c1ccc2c(c1)CCC1C2CCC2CCCC21
3,845,C1c2ccccc2c3cc4ccccc4cc13,-8.039999961853027,-6.577942261228483,17,0,17,5,,,,,-0.23943241223206715,,0.4364751841100702,0.9281769704675685,-0.841717791411043,2.1985695362091064,0.36038169264793396,1.2489824295043945,0.9495871067047119,1.83818781375885,,c1ccc2c(c1)Cc1cc3ccccc3cc1-2
3,852,O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2 ,-3.930000066757202,-1.9111593825526616,12,7,0,3,,,,,-0.1416282230651879,,-0.16704867335893958,-0.3169014084507042,0.4295774647887323,0.24872317910194397,0.575052797794342,0.3214932680130005,-0.07277008891105652,-0.32632961869239807,,O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
3,858,CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23 ,-4.206999778747559,-4.5771320046899735,23,5,7,6,0.8,0.34285714285714286,0.4571428571428572,0.4832857142857143,-0.027356684414353842,0.8,0.4416861047262948,0.5465346534653465,-0.2633663366336633,0.9359996318817139,0.07733504474163055,0.6105192303657532,0.3254804015159607,0.8586645722389221,0.8,O=C1Nc2cccnc2Nc2ncccc21
3,860,COC(=O)c1cccnc1 ,-0.46000003814697266,-1.669444702427957,10,3,3,3,1.0,0.6666666666666666,0.33333333333333337,0.52,0.781631749350903,0.7777777777777778,-0.05627748595326502,0.09090909090909088,-0.19999999999999998,0.4713612496852875,0.2608732581138611,0.3241725564002991,0.1471886932849884,0.2104879915714264,1.0,c1ccncc1
3,864,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,-3.1500000953674316,-3.572274072815085,16,6,3,4,0.6666666666666666,0.3888888888888889,0.27777777777777773,0.5202777777777778,-0.29948776233739133,0.2777777777777778,0.4462664181364098,0.5434462444771724,-0.21944035346097202,1.0380055904388428,0.17241171002388,0.43015262484550476,0.6078529357910156,0.8655939102172852,0.6666666666666666,c1ncncn1
3,866,CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2,-4.949999809265137,-3.2752094630506607,20,2,16,5,0.75,0.125,0.625,0.50234375,0.03145649664975982,1.0,0.5095952457261091,0.9509202453987731,-0.4846625766871167,1.858506202697754,0.012785324826836586,0.8183656334877014,1.0401406288146973,1.845720887184143,0.75,C=C(C(=C)c1ccccc1)c1ccccc1
3,868,CCc1ccccn1,0.5099999904632568,-1.5294648454541715,8,1,5,2,1.0,0.0,1.0,0.508,0.8624886920341298,1.0,-0.3424587453664927,0.880952380952381,-0.30952380952380953,0.6668469905853271,0.01423812098801136,0.26205551624298096,0.4047914743423462,0.6526088714599609,1.0,c1ccncc1
3,872,CN(C)c1nc(nc(n1)N(C)C)N(C)C,-3.364000082015991,-1.8775897145659255,15,6,0,4,,,,,-0.15347103483868774,,0.15347103483868774,0.13296449906290675,-0.9055555555555557,3.2256782054901123,0.9482824802398682,0.5663166642189026,2.6593616008758545,2.277395725250244,,c1ncncn1
3,874,O=C2NC(=O)C1(CCCCCC1)C(=O)N2 ,-3.1679999828338623,-1.9391336277829176,15,5,7,4,0.6,1.0,-0.4,0.5202857142857144,-0.04277761421354128,1.0,-0.04649740675384922,0.8830949535085975,-0.7711711711711711,0.4357474148273468,0.017916228622198105,0.2643534541130066,0.1713939607143402,0.4178311824798584,0.6,O=C1NC(=O)C2(CCCCCC2)C(=O)N1
3,885,OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O,-3.6040000915527344,-4.030910038003221,21,4,9,6,0.75,0.6111111111111112,0.13888888888888884,0.5005555555555554,-0.11525453693286128,0.9444444444444444,0.36364793549506236,0.45194805194805193,-0.20519480519480518,1.911007285118103,0.30125150084495544,0.528495728969574,1.3825116157531738,1.6097557544708252,0.75,O=C1CN=C(c2ccccc2)c2ccccc2N1
3,894,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,-4.429999828338623,-3.236419965558852,15,5,4,4,0.6,0.4,0.19999999999999996,0.5070000000000001,-0.3880013146347314,1.0,0.8426431223643408,0.18721879771098263,-0.45045045045045046,1.2239121198654175,0.1842757910490036,0.32305461168289185,0.9008575081825256,1.0396363735198975,0.6,c1ncncn1
3,899,ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-6.316999912261963,-6.8535926615374585,17,0,4,5,,,,,-0.6133465533753898,,-0.6794792419025607,-0.0909090909090909,-0.1081081081081081,1.498189926147461,1.4234833717346191,1.3426415920257568,0.1555483341217041,0.0747065544128418,,C1=CC2C3C=CC(C3)C2C1
3,904,CSc1nc(NC(C)C)nc(NC(C)C)n1,-4.099999904632568,-3.2484420675953487,16,5,4,4,0.6,0.4,0.19999999999999996,0.4905,-0.3355915246921485,0.6,0.5372474184533498,0.43543543543543545,-0.5405405405405406,1.356223702430725,0.1630953997373581,0.3341165781021118,1.0221071243286133,1.1931283473968506,0.6,c1ncncn1
3,906,Cc1cc2ccccc2cc1C,-4.71999979019165,-4.689803868848918,12,0,12,3,,,,,-0.030144284262423205,,0.5737524192504039,0.5451335972026379,-0.2584074843882634,1.7298189401626587,0.212337464094162,0.7323208451271057,0.997498095035553,1.5174814462661743,,c1ccc2ccccc2c1
3,918,Nc2nc1[nH]cnc1c(=O)[nH]2 ,-3.5829999446868896,-1.1706407757230477,11,6,0,3,,,,,-0.20053213245300738,,0.30312996766152284,0.3454545454545455,0.6181818181818182,0.611906111240387,0.4797753393650055,0.4278672933578491,0.18403881788253784,0.13213077187538147,,O=c1[nH]cnc2[nH]cnc12
3,922,OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7 ,-3.930999994277954,-6.274032381830385,39,6,26,10,0.8333333333333334,0.5512820512820513,0.28205128205128205,0.4910256410256411,0.7131167001111296,1.0,0.09353523952518147,0.5903980553023397,-0.22595837371354302,2.384336233139038,1.0251514911651611,1.1388064622879028,1.2455297708511353,1.359184741973877,0.8333333333333334,O=C1NC(=O)C2C3C(C(c4ccccc4)c4ccccn4)=CC(C3=C(c3ccccc3)c3ccccn3)C12
3,925,CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23 ,-3.359999895095825,-3.678065153417613,23,7,6,6,0.8333333333333334,0.40476190476190477,0.4285714285714286,0.5147619047619049,0.21119483274847903,0.7619047619047619,0.43786730099389154,0.6047430830039526,-0.5,0.5672215223312378,0.2739546000957489,0.4356634020805359,0.1315581202507019,0.2932669222354889,0.8333333333333334,O=C1Nc2cccnc2Nc2ncccc21
3,936,O=N(=O)c1cccc2ccccc12,-3.5399999618530273,-3.9619761108643825,13,3,9,4,1.0,1.0,0.0,0.5196296296296297,0.6292277821345421,1.0,0.8988968316207744,0.8901098901098902,-0.6758241758241759,1.9250216484069824,0.2452271729707718,0.6253113746643066,1.2997102737426758,1.679794430732727,1.0,c1ccc2ccccc2c1
3,946,Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O,-3.7899999618530273,-3.3023285055829588,23,6,10,6,0.6666666666666666,0.9166666666666666,-0.25,0.49550000000000005,0.2299686040009655,0.9166666666666666,0.6112585405047308,0.5722772277227722,0.26732673267326734,2.4932875633239746,0.1876986026763916,0.5390286445617676,1.954258918762207,2.305588960647583,0.6666666666666666,O=C(Nc1ccccc1)c1ccccc1
3,951,CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23 ,-4.113999843597412,-4.087152991577321,20,5,6,5,1.0,0.23333333333333334,0.7666666666666666,0.49266666666666675,0.2506778213284968,0.6666666666666666,0.38437265937036175,0.6796992481203006,-0.5488721804511278,1.290406346321106,0.18062974512577057,0.4874892830848694,0.8029170632362366,1.1097766160964966,1.0,O=C1Nc2cccnc2Nc2ncccc21
3,952,CNC(=O)Oc1cccc2ccccc12,-3.2239999771118164,-3.2245270107286754,15,3,9,4,0.6666666666666666,0.7407407407407407,-0.07407407407407407,0.4985185185185185,-0.039567743956776535,0.8888888888888888,0.442781896659166,0.7714285714285712,-0.08928571428571427,1.2510929107666016,0.3924073874950409,0.6035261154174805,0.6475667953491211,0.8586854934692383,0.6666666666666666,c1ccc2ccccc2c1
3,954,Cc1cncc(C)c1,0.37999987602233887,-1.277670197814277,8,1,5,2,1.0,0.0,1.0,0.5260000000000001,0.9813067629253163,1.0,-0.15097027121927944,0.6790123456790124,-0.8518518518518517,0.6420819163322449,0.31720200181007385,0.22833986580371857,0.4137420654296875,0.324879914522171,1.0,c1ccncc1
3,955,C1C=CCC=C1,-2.059999942779541,-2.1028888556059178,6,0,6,2,,,,,1.0,,-1.0,-1.0,-1.0,0.059653352946043015,0.38628560304641724,0.130940243601799,-0.0712868869304657,-0.3266322612762451,,C1=CCC=CC1
3,963,Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,-6.019999980926514,-4.101733467967502,21,4,8,6,0.5,1.0,-0.5,0.51640625,-0.2871813132696325,0.96875,-0.15718700056559562,0.6234527687296418,0.6039087947882738,0.99229496717453,0.0036441837437450886,0.6204020380973816,0.37189292907714844,0.9886507987976074,0.5,O=C(NC(=O)c1ccccc1)Nc1ccccc1
3,990,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,-4.882999897003174,-3.729175394168065,21,7,7,6,0.7142857142857143,0.6122448979591837,0.10204081632653061,0.4914285714285714,-0.05815205133070343,0.8571428571428571,0.12414482868352417,0.5532467532467533,0.02077922077922078,0.661165177822113,0.2549355924129486,0.45189231634140015,0.2092728614807129,0.40622958540916443,0.7142857142857143,c1ccc2[nH]cnc2c1
3,997,Nc2cnn(c1ccccc1)c(=O)c2Cl,-2.878000020980835,-2.0029962041700617,15,4,5,4,0.75,0.25,0.5,0.4922500000000001,-0.20157828918436912,0.6,0.2755519732887247,0.6272401433691757,-0.5663082437275986,1.2235519886016846,0.17843292653560638,0.4562996029853821,0.7672523856163025,1.045119047164917,0.75,O=c1cccnn1-c1ccccc1
3,1010,CCNc1nc(NC(C)(C)C)nc(OC)n1,-3.239000082015991,-2.894495284827378,16,6,4,4,0.6666666666666666,0.20833333333333334,0.45833333333333326,0.5066666666666667,-0.2867946968789972,0.8333333333333334,0.5317651671298073,0.28106508875739644,-0.3846153846153846,1.3041400909423828,0.19815485179424286,0.2593318223953247,1.044808268547058,1.1059852838516235,0.6666666666666666,c1ncncn1
3,1014,O=C1NCCN1c2ncc(s2)N(=O)=O,-3.2200000286102295,-2.2016983168081783,14,7,0,4,,,,,-0.167586363249329,,0.45645233148172504,0.2527472527472528,-0.3142857142857143,0.10992179811000824,0.22861313819885254,0.29878562688827515,-0.1888638287782669,-0.1186913400888443,,O=C1NCCN1c1nccs1
3,1025,OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O ,0.7899999618530273,0.10718832875810147,23,11,0,6,,,,,-0.5390172440874366,,0.5108128534084427,0.449332674246169,-0.29411764705882354,2.0892679691314697,1.47803795337677,0.8493674397468567,1.2399005889892578,0.6112300157546997,,C1CCC(OC2CCCO2)OC1
3,1027,Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O,-0.1699998378753662,-0.8988091666360007,18,8,0,5,,,,,0.4295502496500557,,-0.09048637220231198,0.38080495356037153,-0.2239422084623323,0.8926252126693726,0.4031341075897217,0.6887702941894531,0.20385491847991943,0.4894911050796509,,O=c1[nH]c(=O)c2[nH]cnc2[nH]1
3,1034,C2c1ccccc1N(CCF)C(=O)c3ccccc23 ,-4.798999786376953,-4.364678177792045,19,2,12,5,1.0,0.6666666666666666,0.33333333333333337,0.47374999999999995,0.33619715577475884,0.75,-0.013709702761484041,0.5221588918643175,-0.6186924685115022,0.38169655203819275,0.26647141575813293,0.5722155570983887,-0.19051900506019592,0.11522513628005981,1.0,O=C1Nc2ccccc2Cc2ccccc21
3,1037,c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC),-2.943000078201294,-2.884264157086153,19,5,7,5,0.6,0.2,0.39999999999999997,0.5434285714285715,0.153408345510547,0.7142857142857143,0.0027394347412597678,0.6982456140350877,0.1280701754385965,2.2305197715759277,0.3660927414894104,0.44314098358154297,1.7873787879943848,1.864427089691162,0.6,O=C1C2C=CC=CC2OC2C=CC=CC12
3,1038,Cn1cnc2n(C)c(=O)n(C)c(=O)c12,-0.875999927520752,-0.2152860717995453,14,6,0,4,,,,,0.3136066635851826,,-0.1612834269866653,-0.0945054945054945,-0.23956043956043957,0.14845556020736694,1.9008235931396484,0.846171498298645,-0.6977159380912781,-1.7523679733276367,,O=c1[nH]c(=O)c2[nH]cnc2[nH]1
3,1043,NC(=O)c1cccnc1 ,0.6099998950958252,-1.3151520720471184,9,3,3,3,0.6666666666666666,0.6666666666666666,0.0,0.4777777777777777,0.48741743667595394,0.8888888888888888,0.16537377315791293,0.09999999999999999,-0.2833333333333333,0.4331158399581909,0.011396883055567741,0.4183100759983063,0.014805763959884644,0.421718955039978,0.6666666666666666,c1ccncc1
3,1046,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-6.8600006103515625,-6.999742150575206,18,0,3,5,,,,,-0.6991297478005052,,-0.6356719616151699,0.013436694300782563,-0.31127197518097205,1.5265218019485474,1.5108681917190552,1.3558825254440308,0.1706392765045166,0.015653610229492188,,C1=CC2CC1C1CCCC21
3,1052,CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 ,-4.553999900817871,-3.6263049985270035,20,5,8,5,0.8,0.375,0.42500000000000004,0.49450000000000005,0.2916750367086143,0.85,0.4712256437214495,0.6902255639097743,-0.3082706766917293,0.8296038508415222,0.15451668202877045,0.42029011249542236,0.40931373834609985,0.6750871539115906,0.8,O=C1Nc2cccnc2Nc2ncccc21
3,1058,Clc1cccc(n1)C(Cl)(Cl)Cl,-3.759999990463257,-4.011574375195504,11,1,3,3,1.0,0.0,1.0,0.4666666666666666,-0.6447308071870509,1.0,0.17066403719657228,0.648148148148148,-0.6666666666666666,1.220271110534668,0.27756983041763306,0.6092342138290405,0.6110368967056274,0.9427012801170349,1.0,c1ccncc1
3,1061,COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O,-3.246000051498413,-3.817822136361757,24,6,6,6,1.0,0.4166666666666667,0.5833333333333333,0.5181944444444445,0.08769674407668074,1.0,0.5327249976001351,0.7416267942583731,-0.337899551366862,0.3188602924346924,0.2511875331401825,0.551494836807251,-0.2326345443725586,0.06767275929450989,1.0,O=C1C=CC2(CC1)Oc1ccccc1C2=O
3,1086,c1ccccc1NC(=O)c2c(O)cccc2,-3.5899999141693115,-2.6661069157974877,16,3,10,4,0.3333333333333333,0.7,-0.36666666666666664,0.5033333333333333,-0.2142224938346302,0.8333333333333334,0.3245795361130761,0.631268436578171,0.05309734513274336,1.7222131490707397,0.17023441195487976,0.6493339538574219,1.0728791952133179,1.5519787073135376,0.3333333333333333,O=C(Nc1ccccc1)c1ccccc1
3,1090,O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3,-3.4600000381469727,-3.3138649492694703,21,4,11,6,1.0,0.45454545454545453,0.5454545454545454,0.4776136363636364,0.4549081794016146,0.9090909090909091,0.5501554953538205,0.46798832500689097,-0.4954486345903771,1.018524408340454,0.4310164153575897,0.39705410599708557,0.6214703321456909,0.587507963180542,1.0,O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1
3,1100,Oc1ccncc1,1.0199999809265137,-0.22131701560331551,7,2,2,2,0.5,0.0,0.5,0.555,0.12038585308576921,1.0,0.6019292654288461,0.7777777777777779,-0.5555555555555556,1.2498009204864502,0.1956125646829605,0.5140077471733093,0.7357931733131409,1.0541883707046509,0.5,c1ccncc1
3,1106,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,-3.609999895095825,-3.502899885281935,20,5,8,5,1.0,0.2,0.8,0.4953749999999999,0.25969670070057316,0.6,-0.037537281222206745,0.5845921450151059,-0.0785498489425982,0.891025960445404,0.5349614024162292,0.4336860775947571,0.457339882850647,0.3560645580291748,1.0,c1ccc(OCn2cncn2)cc1
3,1107,Cc1cc(no1)C(=O)NNCc2ccccc2,-2.4609999656677246,-2.4052093700366197,17,5,8,5,0.8,0.6,0.20000000000000007,0.5132500000000001,0.45673423093096044,0.75,0.07418948334073837,0.27010440939532415,-0.16216216216216214,0.6053091287612915,0.2228020578622818,0.4473721385002136,0.15793699026107788,0.3825070858001709,0.8,O=C(NNCc1ccccc1)c1ccon1
3,1117,NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,-3.4509999752044678,-3.956682759120657,22,6,10,6,0.8333333333333334,0.7666666666666667,0.06666666666666665,0.4775833333333333,0.28854863804277076,0.9833333333333333,0.4368465436504099,0.5841807909604521,-0.03728813559322034,2.2886409759521484,0.3468126952648163,0.5508077144622803,1.7378332614898682,1.9418282508850098,0.8333333333333334,O=C1NC(c2ccccc2)c2ccccc21
4,5,c2ccc1scnc1c2 ,-1.5,-2.739114095319498,9,1,4,3,1.0,1.0,0.0,0.5225,0.8807710121010884,1.0,0.8807710121010884,0.9166666666666666,0.41666666666666663,0.07560902088880539,0.1543237864971161,0.4187520146369934,-0.3431429862976074,-0.0787147656083107,1.0,c1ccc2scnc2c1
4,18,CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C,-3.640000104904175,-3.1945433938316774,19,5,7,5,1.0,0.8571428571428571,0.1428571428571429,0.518,0.7993004721881923,0.9428571428571428,0.7002720951029296,0.6672535211267606,0.6566901408450705,0.5735828876495361,0.2479718029499054,0.5174939036369324,0.05608898401260376,0.32561108469963074,1.0,c1cncnc1
4,27,CCCCC1(CC)C(=O)NC(=O)NC1=O,-1.66100013256073,-2.269807551227318,15,5,7,4,1.0,0.9142857142857143,0.08571428571428574,0.49228571428571427,0.011139396624374142,0.7142857142857143,-0.21721823417529576,0.5729635241489021,0.0949820788530466,0.9831875562667847,0.2871887683868408,0.3209931552410126,0.6621943712234497,0.6959987878799438,1.0,O=C1CC(=O)NC(=O)N1
4,32,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,-4.804999828338623,-4.316096142777967,22,6,10,6,1.0,0.11666666666666667,0.8833333333333333,0.4824166666666667,0.3968824366015297,0.6666666666666666,0.0816940489938915,0.7853107344632769,-0.23841807909604523,0.8508172631263733,0.5181078314781189,0.8675825595855713,-0.016765296459197998,0.3327094316482544,1.0,O=C(Nc1ccccc1)Oc1ccccc1
4,42,O=C2NC(=O)C1(CCC1)C(=O)N2,-1.6549999713897705,-2.0715790769918985,12,5,4,3,1.0,0.85,0.15000000000000002,0.5495,-0.08572303340892645,0.7,-0.5205661023060124,0.7478058818498304,0.1908139121134472,0.012549543753266335,0.2606357932090759,0.2714783549308777,-0.2589288055896759,-0.24808624386787415,1.0,O=C1NC(=O)C2(CCC2)C(=O)N1
4,51,CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 ,-2.1700000762939453,-2.479671460860098,17,5,9,5,1.0,0.8,0.19999999999999996,0.5262222222222221,0.05914013318289459,0.9555555555555556,0.2856342602663207,0.17780506101041962,-0.029465935570399,1.9620469808578491,0.4504314959049225,0.31226441264152527,1.6497825384140015,1.511615514755249,1.0,O=C1NC(=O)C(C2=CCCCC2)C(=O)N1
4,62,CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO,-3.680000066757202,-2.291819548820887,28,6,14,7,1.0,0.6785714285714286,0.3214285714285714,0.4891666666666667,0.2926455510411174,1.0,0.4561176877758058,0.4926108374384236,0.5073891625615763,4.238345623016357,1.4249454736709595,0.7635796070098877,3.4747660160064697,2.8134002685546875,1.0,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21
4,67,NC(=O)c1cnccn1,-0.6670000553131104,-0.3578308833975221,9,4,0,3,,,,,0.5703418756083616,,0.36604030822626193,0.06666666666666667,0.25,1.3881515264511108,0.10943248122930527,0.550154983997345,0.8379965424537659,1.2787190675735474,,c1cnccn1
4,95,CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 ,-4.070000171661377,-3.801435343812809,20,2,16,5,1.0,0.375,0.625,0.50578125,0.35345478415136344,1.0,0.08836369603784086,0.521472392638037,0.19018404907975467,1.4727922677993774,0.9707725048065186,0.850209653377533,0.6225826144218445,0.5020197629928589,1.0,C(=Cc1ccccc1)c1ccccc1
4,98,C1OC1c2ccccc2 ,-1.600000023841858,-2.376247420731218,9,1,6,3,1.0,0.0,1.0,0.5091666666666667,0.6259907401708599,1.0,-0.31299537008542994,0.9322033898305085,-0.8813559322033899,0.30014339089393616,0.33461475372314453,0.5204356908798218,-0.22029229998588562,-0.034471362829208374,1.0,c1ccc(C2CO2)cc1
4,100,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,-3.450000047683716,-4.150922294186845,24,3,18,6,1.0,0.7222222222222222,0.2777777777777778,0.48148148148148145,0.259999776715486,1.0,0.5190888712007952,0.1826086956521739,0.3426086956521739,1.8919305801391602,1.4297592639923096,0.8623636364936829,1.029567003250122,0.4621713161468506,1.0,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,109,OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23,-1.2300000190734863,-1.9171520767859236,19,9,0,5,,,,,0.5892140012860135,,0.6238214501567281,0.25789473684210523,0.41578947368421054,0.5504651665687561,0.30130675435066223,0.3465423285961151,0.203922837972641,0.24915841221809387,,c1ncc2ncn(C3CCCO3)c2n1
4,114,Nc3ccc2cc1ccccc1cc2c3 ,-5.170000076293945,-4.849175965209149,15,1,13,4,1.0,0.0,1.0,0.49999999999999994,0.835517624587703,1.0,0.5797850501200875,0.8530465949820789,0.19713261648745523,0.720792829990387,0.7217762470245361,1.044529914855957,-0.32373708486557007,-0.00098341703414917,1.0,c1ccc2cc3ccccc3cc2c1
4,126,CCCCc1c(C)nc(nc1O)N(C)C ,-2.240000009536743,-2.1221439836402203,15,4,6,4,1.0,0.9166666666666666,0.08333333333333337,0.5002083333333333,0.8831063803880369,0.7083333333333334,0.3741061652152987,0.5420393559928444,0.5134168157423972,0.42081621289253235,0.04990239813923836,0.30057501792907715,0.1202411949634552,0.3709138035774231,1.0,c1cncnc1
4,127,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2,-7.336999893188477,-5.900015721012903,29,4,15,8,1.0,0.26666666666666666,0.7333333333333334,0.47833333333333344,0.1379491162366979,1.0,0.2609308780896672,0.4566074950690334,-0.041420118343195256,0.35283467173576355,1.0644148588180542,1.1766170263290405,-0.8237823247909546,-0.7115801572799683,1.0,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1
4,131,CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO ,-3.430000066757202,-2.4068477927600753,27,5,15,7,1.0,0.8,0.19999999999999996,0.46799999999999997,0.25774445343073543,1.0,0.43997539871348296,0.35836385836385837,0.5177045177045178,3.701181173324585,1.4142348766326904,0.6400440335273743,3.0611371994018555,2.2869462966918945,1.0,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,135,C1Cc2ccccc2C1,-3.0399999618530273,-3.4949458335038646,9,0,9,3,,,,,0.3366128688533981,,-0.6938886664887108,0.7382042237619334,-0.8205427919416294,1.1023736000061035,0.547024667263031,0.8327025771141052,0.2696710228919983,0.5553489327430725,,c1ccc2c(c1)CCC2
4,147,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,-2.4679999351501465,-2.3801778582409305,16,5,8,4,1.0,0.925,0.07499999999999996,0.46675,0.01976597155372403,0.95,0.13522119827086157,0.1725665593828078,0.10930576070901035,1.1540391445159912,0.35187870264053345,0.32148507237434387,0.8325541019439697,0.8021604418754578,1.0,O=C1CC(=O)NC(=O)N1
4,150,Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O ,-1.9500000476837158,-1.7105527260106559,19,8,2,5,0.9375,0.3125,0.625,0.479375,0.6752289510383275,0.9375,0.6283871520788623,0.18070175438596495,0.10701754385964912,1.3910454511642456,0.5826367735862732,0.49409380555152893,0.8969516754150391,0.8084086775779724,0.9375,c1ncc2ccn(C3CCCO3)c2n1
4,164,O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 ,-3.0429999828338623,-3.097309011210909,19,5,7,5,1.0,0.37142857142857144,0.6285714285714286,0.4914285714285714,0.7302107117045324,1.0,0.6708367824761298,0.43684210526315786,-0.15087719298245614,0.9917173385620117,0.3926100730895996,0.3044995069503784,0.6872178316116333,0.5991072654724121,1.0,O=C1Nc2ccccc2Oc2ncccc21
4,177,O=C1NC(=O)NC(=O)C1(CC)C(C)CC,-2.390000104904175,-2.174595515269389,15,5,7,4,1.0,0.9142857142857143,0.08571428571428574,0.48014285714285715,-0.011011843948768245,0.6571428571428571,-0.5432509681392335,0.8420107719928186,0.005385996409335726,0.9770499467849731,0.30373668670654297,0.3483735918998718,0.6286763548851013,0.6733132600784302,1.0,O=C1CC(=O)NC(=O)N1
4,179,CCC1(CCC(=O)NC1=O)c2ccccc2 ,-2.3369998931884766,-2.719942019320933,16,3,11,4,1.0,0.48484848484848486,0.5151515151515151,0.48454545454545445,0.23988040557882603,1.0,0.245915132763199,0.5162241887905604,-0.4749262536873155,1.553481936454773,0.3140508532524109,0.3851577043533325,1.1683242321014404,1.2394311428070068,1.0,O=C1CCC(c2ccccc2)C(=O)N1
4,185,CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C ,-5.659999847412109,-4.5302840515978495,23,2,19,6,1.0,0.9210526315789473,0.07894736842105265,0.5357894736842105,0.1509152601671602,1.0,0.4205920137304705,0.12450592885375496,0.2381422924901186,1.1562491655349731,1.1994062662124634,0.8778142333030701,0.2784349322319031,-0.043157100677490234,1.0,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,195,CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C,-5.696000099182129,-4.831532770557932,22,5,8,6,0.85,0.875,-0.025000000000000022,0.49249999999999994,0.2334221444504318,0.8,0.29320098632188385,0.7553793884484711,0.6545866364665912,0.7141456604003906,0.5399391651153564,0.9223048686981201,-0.2081592082977295,0.17420649528503418,0.85,O=c1ocnn1-c1ccccc1
4,219,COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67,-3.571000099182129,-3.428711156660876,42,13,11,11,0.986013986013986,0.32867132867132864,0.6573426573426574,0.48555944055944056,0.7832449369488884,1.0,0.6768846570180477,0.2213935391547533,0.07052529182879377,3.998776435852051,0.5690953135490417,0.5117597579956055,3.4870166778564453,3.4296810626983643,0.986013986013986,O=C1OCC2C(OC3CCC4OCOCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4
4,225,Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 ,-3.190000057220459,-3.6084116556800394,20,5,8,5,1.0,0.775,0.22499999999999998,0.529875,0.6360492716915852,0.825,0.3336029035515005,0.5530474040632053,0.020316027088036114,0.3516281545162201,0.4068610370159149,0.4831804037094116,-0.13155224919319153,-0.055232882499694824,1.0,O=C1Nc2cccnc2N(C2CC2)c2ncccc21
4,226,CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,-3.6579999923706055,-3.9654072911088285,18,6,4,5,1.0,1.0,0.0,0.5058333333333334,0.8352613948230303,0.8333333333333334,0.6725887636215412,0.26217616580310876,0.7056994818652849,0.5518409013748169,0.3841172456741333,0.63569575548172,-0.08385485410690308,0.1677236557006836,1.0,c1nc[nH]n1
4,231,O=C1NC(=O)NC(=O)C1(C)CC=C,-1.159999966621399,-1.9286748163866505,13,5,5,4,1.0,0.88,0.12,0.5029999999999999,-0.14505234147455454,0.6,-0.6750512814777345,0.9002770083102494,-0.1523545706371191,0.5501418113708496,0.36898916959762573,0.32430198788642883,0.22583982348442078,0.18115264177322388,1.0,O=C1CC(=O)NC(=O)N1
4,261,COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,-6.889999866485596,-5.873599976043916,21,2,11,6,1.0,0.09090909090909091,0.9090909090909091,0.4911363636363635,0.2016198239001648,1.0,0.024305911004839472,0.3219482145238077,-0.1742298919207802,0.22146832942962646,1.2985156774520874,1.313950777053833,-1.0924824476242065,-1.077047348022461,1.0,c1ccc(Cc2ccccc2)cc1
4,266,CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O ,-4.130000114440918,-2.8905260149597325,34,8,16,9,1.0,0.6484375,0.3515625,0.50359375,0.22171980025577662,1.0,0.33196209648323105,0.42887700534759354,0.2406417112299465,3.1516237258911133,0.5232247710227966,0.5324061512947083,2.61921763420105,2.628398895263672,1.0,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21
4,272,CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.402000427246094,-5.881282509653166,28,4,16,7,1.0,0.25,0.75,0.50328125,0.46606735758763074,1.0,0.501189658458469,0.5452054794520548,-0.14027397260273974,0.3481179475784302,0.884663999080658,1.0772377252578735,-0.7291197776794434,-0.5365460515022278,1.0,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1
4,273,CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,-2.0160000324249268,-2.3390664503493395,16,5,8,4,1.0,0.85,0.15000000000000002,0.50875,-0.05365609344668583,0.65,-0.37139449766819504,0.6450662739322532,0.029476795033910527,0.9891167879104614,0.3654271364212036,0.2811588644981384,0.707957923412323,0.6236896514892578,1.0,O=C1CC(=O)NC(=O)N1
4,282,O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C,-2.7660000324249268,-2.060281104976705,15,5,7,4,1.0,0.9142857142857143,0.08571428571428574,0.49928571428571433,0.003683297467398866,0.6571428571428571,-0.485750642589751,0.84538004274905,0.05494505494505494,1.0335489511489868,0.25903889536857605,0.3106936514377594,0.7228553295135498,0.7745100259780884,1.0,O=C1CC(=O)NC(=O)N1
4,285,O=C1NC(=O)NC(=O)C1(CC)CC,-2.4000000953674316,-1.9769466194166552,13,5,5,4,1.0,0.92,0.07999999999999996,0.523,-0.07921750958671235,0.6,-0.667690437945147,0.8830083565459609,-0.06406685236768801,0.6315546035766602,0.21827097237110138,0.38617104291915894,0.24538356065750122,0.41328364610671997,1.0,O=C1CC(=O)NC(=O)N1
4,286,C(Cc1ccccc1)c2ccccc2,-4.619999885559082,-4.202983009772652,14,0,14,4,,,,,0.13608276348795434,,-0.8164965809277258,0.8888888888888888,-0.8888888888888888,1.8863297700881958,0.6996526122093201,1.0431699752807617,0.8431597948074341,1.1866772174835205,,c1ccc(CCc2ccccc2)cc1
4,309,OC1CCCCCCC1,-1.2899998426437378,-1.5039759643153336,9,1,7,3,1.0,1.0,0.0,0.5057142857142857,0.7396002616336388,1.0,0.7396002616336388,0.21367521367521364,0.40170940170940167,1.2115901708602905,0.8076993823051453,0.8179413080215454,0.3936488628387451,0.40389078855514526,1.0,C1CCCCCCC1
4,310,CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,-3.999000072479248,-4.3874786338175555,22,2,18,6,1.0,0.8888888888888888,0.11111111111111116,0.4969444444444444,0.19561442424035436,1.0,0.44468869113024656,0.4477696216826652,0.10559006211180126,1.0301100015640259,1.0221554040908813,0.932416558265686,0.09769344329833984,0.007954597473144531,1.0,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,318,Nc1ncnc2nc[nH]c12 ,-2.119999885559082,-1.764031811174244,10,5,0,3,,,,,0.8496617760555312,,0.6167915115069781,0.11515151515151514,0.29696969696969694,0.7341739535331726,0.5442098379135132,0.367737740278244,0.3664362132549286,0.18996411561965942,,c1ncc2[nH]cnc2n1
4,320,COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 ,-2.5959999561309814,-2.8992422173791867,19,4,9,5,1.0,0.5555555555555556,0.4444444444444444,0.5,0.48841218173422263,1.0,0.3168811012730354,0.1823788546255507,0.48546255506607944,2.009364366531372,0.6677955985069275,0.44382014870643616,1.5655442476272583,1.3415687084197998,1.0,c1ccc(C(c2cncnc2)C2CC2)cc1
4,321,c1ccc2c(c1)c3cccc4c3c2cc5ccccc54,-8.229999542236328,-7.814123000847266,20,0,20,5,,,,,0.795790884925255,,0.795790884925255,0.980421686746988,0.27710843373493976,2.544729709625244,0.7573986053466797,1.5680276155471802,0.976702094078064,1.7873311042785645,,c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13
4,331,C1CCCCCC1,-3.509999990463257,-3.221109025458202,7,0,7,2,,,,,,,,,,0.759463906288147,0.759463906288147,0.7594637274742126,1.7881393432617188e-07,0.0,,C1CCCCCC1
4,337,CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C,-3.4200000762939453,-2.422863481641695,19,5,8,5,1.0,0.4,0.6,0.4912499999999999,0.860555599524003,1.0,0.7255145669833133,0.7416520210896309,0.12302284710017576,1.42084538936615,0.24270081520080566,0.4671212434768677,0.9537241458892822,1.1781445741653442,1.0,c1ccc2c(c1)CCO2
4,340,CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,-3.109999895095825,-2.082431694687839,26,5,16,7,1.0,0.7,0.30000000000000004,0.4925,0.2716730332702107,1.0,0.5149151677098179,0.4762393162393162,0.40307692307692305,4.028913497924805,1.3518027067184448,0.7755264043807983,3.253386974334717,2.6771106719970703,1.0,O=C1C=C2CCC3C4CCCC4CC(=O)C3C2CC1
4,346,CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3,-2.696000099182129,-3.015636632649267,19,5,11,5,1.0,0.8363636363636363,0.1636363636363637,0.5194545454545454,0.05283125470237885,1.0,0.4138771525619862,0.5241439859525899,0.2231005924418232,2.032132148742676,0.6172715425491333,0.4835093319416046,1.5486228466033936,1.4148606061935425,1.0,O=C1NC(=O)C(C2=CCC3CCC2C3)C(=O)N1
4,353,CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2,-4.429999828338623,-3.6220280036267485,20,2,16,5,1.0,0.375,0.625,0.51640625,0.15779231435328725,1.0,-0.40394832474441533,0.3987730061349694,0.33742331288343563,1.9805552959442139,1.0749013423919678,0.8191381096839905,1.1614172458648682,0.9056539535522461,1.0,c1ccc(CCc2ccccc2)cc1
4,358,Cc1c2ccccc2c(C)c3ccccc13,-6.570000171661377,-5.511378962257279,16,0,16,4,,,,,0.3204502798196298,,0.6850267224162306,0.9748670001801486,0.4383561643835617,1.933585286140442,0.5687785744667053,1.1303306818008423,0.8032546043395996,1.3648066520690918,,c1ccc2cc3ccccc3cc2c1
4,360,CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C,-4.328000068664551,-3.9938665366028134,23,7,7,6,0.8571428571428571,0.7346938775510204,0.12244897959183665,0.5102040816326531,0.06744364221098645,0.7142857142857143,-0.003471363937330185,0.8098068350668648,0.4205052005943536,0.0010772868990898132,0.22061100602149963,0.7676862478256226,-0.7666089534759521,-0.21953371167182922,0.8571428571428571,O=c1ocnn1-c1ccccc1
4,364,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,-3.0899999141693115,-2.585695304408209,26,5,16,7,1.0,0.7875,0.21250000000000002,0.517125,0.3926261409498342,1.0,0.598588200590185,0.37846153846153846,0.4981196581196581,3.536604404449463,1.5984164476394653,0.7365897297859192,2.8000147342681885,1.9381879568099976,1.0,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,365,c1cncnc1,1.0999999046325684,1.7293708999882367,6,2,1,2,1.0,1.0,0.0,0.4825,0.8528028654224417,1.0,0.8528028654224417,0.9999999999999999,0.9999999999999999,1.928237795829773,0.43366390466690063,0.935702383518219,0.992535412311554,1.4945738315582275,1.0,c1cncnc1
4,373,CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O ,-3.7799999713897705,-4.247813722157394,24,6,10,6,1.0,0.26666666666666666,0.7333333333333334,0.4846666666666667,0.5569137428574312,0.8166666666666667,0.4924520734085789,0.4980426272292301,-0.6920400173988691,2.204397678375244,0.5463055968284607,0.6369985938072205,1.567399024963379,1.6580920219421387,1.0,O=C1c2ccccc2NCN1c1ccccc1
4,382,CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,-5.46999979019165,-4.590147859086977,22,3,14,6,1.0,0.2857142857142857,0.7142857142857143,0.5375,0.3506379617956746,1.0,0.3067930913236795,0.7783139683400001,0.11300397501419651,0.25590306520462036,0.75579434633255,0.879120409488678,-0.6232173442840576,-0.4998912811279297,1.0,C(=Nc1ccccc1)NC=Nc1ccccc1
4,389,c3ccc2c(O)c1ccccc1cc2c3 ,-4.730000019073486,-3.8352435835966086,15,1,13,4,1.0,0.0,1.0,0.48192307692307695,0.8802129144558006,1.0,0.8024266568992416,0.9441441441441439,0.08828828828828829,0.08397827297449112,0.6174409985542297,0.9377753734588623,-0.8537970781326294,-0.5334627032279968,1.0,c1ccc2cc3ccccc3cc2c1
4,390,Cc1ccc2cc3ccccc3cc2c1,-6.960000038146973,-5.649958100461504,15,0,15,4,,,,,0.5705974021574557,,0.6824716908913553,0.902242515330168,0.21505376344086022,1.8729668855667114,0.711441695690155,1.196535587310791,0.6764312982559204,1.1615252494812012,,c1ccc2cc3ccccc3cc2c1
4,401,CCOc2ccc1nc(sc1c2)S(N)(=O)=O ,-3.809999942779541,-3.97255068203651,16,5,4,4,1.0,0.4,0.6,0.4937499999999999,0.8869240163180973,0.8,0.7952752012985606,0.5463917525773195,-0.036818851251840944,0.7309783697128296,0.3632032573223114,0.6738889217376709,0.05708944797515869,0.3677751123905182,1.0,c1ccc2scnc2c1
4,404,CCC1(CC)C(=O)NC(=O)N(C)C1=O ,-2.2300000190734863,-1.5879223518586536,14,5,5,4,1.0,0.92,0.07999999999999996,0.49739999999999995,-0.008959516055850738,0.8,-0.3628604002619549,0.5894039735099338,0.13024282560706402,0.9469282031059265,0.33482831716537476,0.41692179441452026,0.5300064086914062,0.6120998859405518,1.0,O=C1CC(=O)NC(=O)N1
4,405,CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-4.630000114440918,-4.472008218988414,27,4,19,7,1.0,0.6578947368421053,0.3421052631578947,0.5125,0.28683052027528166,1.0,0.5440547826309172,0.22283272283272282,0.14102564102564102,1.654441475868225,1.0921941995620728,0.8409435153007507,0.8134979605674744,0.5622472763061523,1.0,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,409,OC1CCCCCC1,-0.8799999952316284,-1.1722470884162126,8,1,6,2,1.0,1.0,0.0,0.4841666666666668,0.7777777777777778,1.0,0.7777777777777778,0.2839506172839506,0.4074074074074074,1.5433192253112793,0.46218955516815186,0.6780934929847717,0.8652257323265076,1.0811296701431274,1.0,C1CCCCCC1
4,412,CC(=O)Nc1nnc(s1)S(N)(=O)=O ,-2.359999895095825,-2.2079330660199634,13,7,1,4,1.0,1.0,0.0,0.5057142857142857,0.6951730750757724,0.7142857142857143,0.579310895896477,0.39944903581267216,0.41046831955922863,0.32886457443237305,0.43585753440856934,0.45779263973236084,-0.1289280652999878,-0.10699295997619629,1.0,c1nncs1
4,420,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,-4.420000076293945,-4.776147591372219,23,2,19,6,1.0,0.631578947368421,0.368421052631579,0.523421052631579,0.13276179565440582,1.0,0.3527972816792378,0.42885375494071143,0.049407114624505935,0.9203342795372009,0.9796146750450134,0.8746904730796814,0.04564380645751953,-0.0592803955078125,1.0,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,422,ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O ,-5.400000095367432,-3.3163248054625303,18,3,6,5,0.6666666666666666,0.7777777777777778,-0.11111111111111116,0.5072222222222222,-0.28974088504866247,1.0,-0.3378585417261696,0.556305811679404,-0.4026989830813596,1.100260853767395,0.6040878891944885,0.6189638376235962,0.48129701614379883,0.4961729645729065,0.6666666666666666,O=C1NC(=O)C2CC=CCC12
4,425,O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C,-2.3559999465942383,-2.4919315279984877,17,5,9,5,1.0,0.8666666666666667,0.1333333333333333,0.5283333333333334,-0.01998994508768065,1.0,0.20864505185266674,0.028290282902829027,0.07995079950799507,1.7891106605529785,0.49772074818611145,0.4102683961391449,1.3788422346115112,1.2913899421691895,1.0,O=C1CC(=O)NC(=O)N1
4,428,Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O ,-3.0829999446868896,-2.9783682699843403,22,7,7,6,1.0,0.04081632653061224,0.9591836734693877,0.5,0.5673314256788862,1.0,0.27188223338005385,-0.32580463015245625,-0.49068322981366463,2.426345109939575,0.44593918323516846,0.47606438398361206,1.9502806663513184,1.9804059267044067,1.0,O=c1cc(-c2ccccc2)oc2ccccc12
4,432,ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl,-7.2779998779296875,-8.23601063567931,20,0,0,5,,,,,-0.7693641701836096,,-0.7800420555749598,0.8923457102129048,-0.8653808847630874,2.2152259349823,1.113397479057312,1.6594185829162598,0.55580735206604,1.1018284559249878,,C1=CC(C2C=CC=C2)C=C1
4,441,OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O,-0.24399995803833008,0.5270375419319584,23,11,0,6,,,,,0.6436691783385635,,0.6468399624683102,0.45032130499258527,0.518536826495304,1.6272242069244385,0.339898020029068,0.5068104267120361,1.1204137802124023,1.2873262166976929,,C1CCC(OC2CCCOC2)OC1
4,448,NC(=O)NC1NC(=O)NC1=O ,-1.600000023841858,-1.6269258304267837,11,7,0,3,,,,,-0.25991746278828737,,-0.09282766528153119,0.20909090909090913,-0.6363636363636364,0.98810875415802,0.7355890274047852,0.38983574509620667,0.5982730388641357,0.25251972675323486,,O=C1CNC(=O)N1
4,449,OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23,-4.571000099182129,-3.895408287614732,26,6,10,7,1.0,0.26666666666666666,0.7333333333333334,0.5065,0.7651113159829523,0.85,0.5373247506766121,0.5473504273504273,-0.24717948717948715,2.452608585357666,0.7892490029335022,0.8187470436096191,1.6338615417480469,1.6633596420288086,1.0,c1ccc(Nc2ccnc3ccccc23)cc1
4,450,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,-7.199999809265137,-6.316759285694747,18,0,11,5,,,,,-0.593424864199123,,-0.571405388718636,0.7312169312169312,-0.022222222222222223,2.1911063194274902,0.989565908908844,1.3649595975875854,0.8261467218399048,1.201540470123291,,c1ccc(Cc2ccccc2)cc1
4,451,CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-5.184000015258789,-4.844751500776985,24,3,18,6,1.0,0.8148148148148148,0.18518518518518523,0.48777777777777764,0.43078297087859146,1.0,0.4248062594363058,0.4417391304347826,0.1243478260869565,0.7551953792572021,0.7600683569908142,0.8423660397529602,-0.08717066049575806,-0.0048729777336120605,1.0,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,453,CCN2c1ccccc1N(C)C(=O)c3ccccc23 ,-4.749000072479248,-4.488569883436281,19,3,10,5,1.0,0.5,0.5,0.5308333333333334,0.6309465633352184,1.0,0.639104105509744,0.23384635716634508,-0.7595610999688803,0.19309695065021515,0.6547664999961853,0.8634060621261597,-0.6703091263771057,-0.46166956424713135,1.0,O=C1Nc2ccccc2Nc2ccccc21
4,455,CCCC1CCCC1,-4.739999771118164,-4.08345807250617,8,0,8,2,,,,,-0.0834783871129682,,-0.0834783871129682,-0.8292682926829269,-0.3902439024390244,0.7460119128227234,0.903272807598114,0.8417245745658875,-0.09571266174316406,-0.15726089477539062,,C1CCCC1
4,456,CCOC(=O)c1cncn1C(C)c2ccccc2,-4.735000133514404,-2.854339806505888,18,4,8,5,0.75,0.625,0.125,0.48671875,0.09380991424272607,0.78125,0.15547847459407668,0.21384308931422585,0.1106514994829369,0.2906569838523865,0.7126805782318115,0.7433107495307922,-0.45265376567840576,-0.42202359437942505,0.75,c1ccc(Cn2ccnc2)cc1
4,458,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.017000198364258,-5.583356507071338,28,4,16,7,1.0,0.25,0.75,0.502421875,0.2085038178681506,1.0,0.3509442602887722,0.5517808219178082,-0.13863013698630136,0.34231090545654297,0.8592279553413391,1.0181163549423218,-0.6758054494857788,-0.5169170498847961,1.0,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1
4,468,CNC(=O)Oc1cccc2CC(C)(C)Oc12,-2.799999952316284,-2.9539215190169963,16,4,7,4,1.0,0.39285714285714285,0.6071428571428572,0.5035714285714286,0.6020769348052123,1.0,0.5591771040697058,0.6936671575846833,-0.042709867452135494,0.4768218398094177,0.1417115330696106,0.37292948365211487,0.10389235615730286,0.33511030673980713,1.0,c1ccc2c(c1)CCO2
4,471,c1ccccc1C(O)c2ccccc2,-2.549999952316284,-2.483041289822217,14,1,12,4,1.0,0.0,1.0,0.4375,0.1370995483151189,1.0,-0.2973691074410832,0.870858013715592,-0.5282587135496789,0.017936697229743004,0.4978022575378418,0.8047749996185303,-0.7868382930755615,-0.47986555099487305,1.0,c1ccc(Cc2ccccc2)cc1
4,476,CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C,-1.9500000476837158,-1.5688052509413923,17,6,3,5,1.0,0.6666666666666666,0.33333333333333337,0.48333333333333334,0.6666820928734801,0.7777777777777778,0.1409185852139567,0.6556170664413777,0.425061425061425,1.3806005716323853,0.05042107403278351,0.4322616159915924,0.9483389854431152,1.3301794528961182,1.0,c1cncnc1
4,481,ON=Cc1ccc(o1)N(=O)=O ,-2.190000057220459,-2.3122428227254836,11,6,2,3,0.8333333333333334,0.16666666666666666,0.6666666666666667,0.45500000000000007,0.23744539778815602,1.0,0.5799147215210734,0.045454545454545456,-0.018181818181818184,0.4237099885940552,0.14735205471515656,0.2292824238538742,0.19442756474018097,0.2763579487800598,0.8333333333333334,c1ccoc1
4,483,Nc1nc[nH]n1,0.5220000743865967,0.4576296609636126,6,4,0,2,,,,,0.819688599970537,,0.21251185925162072,0.3714285714285715,0.4285714285714286,0.5915104150772095,0.0008201957680284977,0.3927803039550781,0.19873011112213135,0.5906901955604553,,c1nc[nH]n1
4,486,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12,-5.232999801635742,-5.071702614170613,21,5,5,6,1.0,0.64,0.36,0.5194000000000001,0.4059959770667374,0.8,0.37862546175886747,0.774886141834743,0.16070266753415746,0.46612903475761414,0.5482693910598755,1.0001187324523926,-0.533989667892456,-0.08214035630226135,1.0,O=c1[nH]c2ccccc2o1
4,495,Nc1cc(nc(N)n1=O)N2CCCCC2 ,-1.9889999628067017,-2.1084421466340495,15,6,4,4,0.75,0.8333333333333334,-0.08333333333333337,0.511875,0.6931588621745695,0.7083333333333334,0.5740221827383153,0.3799283154121864,-0.1648745519713262,0.3603701889514923,0.560896098613739,0.44530239701271057,-0.08493220806121826,-0.2005259096622467,0.75,c1cc(N2CCCCC2)nc[nH+]1
4,498,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,-5.665999889373779,-5.560657601764957,20,1,10,5,1.0,0.0,1.0,0.51,-0.37058081859246744,1.0,-0.4513484329010822,0.9125095932463546,-0.44282425172678436,0.15988175570964813,1.1046761274337769,1.1933927536010742,-1.0335110425949097,-0.9447943568229675,1.0,c1ccc(Cc2ccccc2)cc1
4,504,CC1=C(CCCO1)C(=O)Nc2ccccc2 ,-2.559999942779541,-3.2642537313483517,16,3,9,4,0.9259259259259259,0.4444444444444444,0.4814814814814815,0.5246296296296297,0.5882346053326439,0.7037037037037037,0.18757481037392987,0.5398230088495574,-0.6106194690265485,0.56113201379776,0.64178466796875,0.6242482662200928,-0.06311625242233276,-0.08065265417098999,0.9259259259259259,O=C(Nc1ccccc1)C1=COCCC1
4,521,CC1CCCCC1NC(=O)Nc2ccccc2,-4.110000133514404,-3.9457839951183176,17,3,11,5,0.9090909090909091,0.6363636363636364,0.2727272727272727,0.5206060606060606,0.3573347702049387,0.8484848484848485,-0.07046037722350904,0.37592137592137587,-0.5257985257985257,0.07646908611059189,0.5586671829223633,0.7905725240707397,-0.7141034603118896,-0.4821980893611908,0.9090909090909091,O=C(Nc1ccccc1)NC1CCCCC1
4,523,O=Cc1ccco1,-0.09999990463256836,-0.7476842076299812,7,2,2,2,1.0,0.5,0.5,0.5325,0.44474958999666075,1.0,-0.18531232916527532,0.6071428571428572,0.39285714285714296,1.1193296909332275,0.18989354372024536,0.41092780232429504,0.7084019184112549,0.9294361472129822,1.0,c1ccoc1
4,525,O=Cc2ccc1OCOc1c2 ,-1.6299999952316284,-2.454870460702562,11,3,4,3,1.0,0.0,1.0,0.5108333333333334,0.8295723683673044,1.0,0.7742675438094841,-0.3454545454545455,-0.5545454545454546,0.0948939174413681,0.3170669376850128,0.32155823707580566,-0.22666431963443756,-0.22217302024364471,1.0,c1ccc2c(c1)OCO2
4,529,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C,-4.710000038146973,-3.732517184113554,28,7,11,7,0.8701298701298701,0.5974025974025974,0.2727272727272727,0.5265584415584414,0.5172327635536778,0.974025974025974,0.5390022831704815,0.7196056955093102,0.24644030668127057,0.25486448407173157,0.3570992648601532,0.5930286645889282,-0.33816418051719666,-0.10223478078842163,0.8701298701298701,c1ccc2c(c1)CCO2
4,530,O2c1ccccc1N(C)C(=O)c3cccnc23 ,-3.671999931335449,-2.8401417273498137,17,4,7,5,1.0,0.5357142857142857,0.4642857142857143,0.4742857142857143,0.7052238897774645,1.0,0.659479637467575,0.607843137254902,-0.37500000000000006,1.3132926225662231,0.3093423545360565,0.384916216135025,0.9283764362335205,1.0039502382278442,1.0,O=C1Nc2ccccc2Oc2ncccc21
4,541,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,-3.816999912261963,-3.5530705314402957,24,3,18,6,1.0,0.7407407407407407,0.2592592592592593,0.492962962962963,0.17470387292835085,1.0,0.5498574526902833,0.5234782608695652,0.19565217391304346,2.104604721069336,0.8909337520599365,0.8142752647399902,1.2903294563293457,1.2136709690093994,1.0,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,543,OC(C(=O)c1ccccc1)c2ccccc2,-2.8499999046325684,-2.773699349532798,16,2,12,4,1.0,0.0,1.0,0.47229166666666667,-0.14600408446019716,1.0,-0.12563142151226267,0.8696296296296296,-0.7985185185185184,0.6291682720184326,0.46350499987602234,0.6383351683616638,-0.009166896343231201,0.16566327214241028,1.0,O=C(Cc1ccccc1)c1ccccc1
4,546,Cc2c(N)c(=O)n(c1ccccc1)n2C,-0.623999834060669,-1.854097592954906,15,4,6,4,0.75,0.5833333333333334,0.16666666666666663,0.4650000000000001,0.04923254449719537,0.75,0.2115175985805431,0.7311827956989247,-0.41935483870967744,0.2883389890193939,0.3868350088596344,0.47126704454421997,-0.18292805552482605,-0.09849601984024048,0.75,O=c1cc[nH]n1-c1ccccc1
4,561,CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O ,-3.8929998874664307,-3.066478785933492,23,4,15,6,1.0,0.35,0.65,0.4995833333333334,0.12139346921911603,1.0,0.2922624279939222,0.5835806132542037,-0.31849653808110784,2.3872740268707275,0.4226899743080139,0.45665156841278076,1.9306224584579468,1.9645841121673584,1.0,O=c1oc2ccccc2cc1Cc1ccccc1
4,562,c1ccccc1C(O)C(O)c2ccccc2,-1.9299999475479126,-1.7853668851787332,16,2,12,4,1.0,0.0,1.0,0.5137499999999999,0.13689641954834839,1.0,-0.10951713563867872,0.9256221859168985,-0.9205276856455634,1.6422767639160156,0.2388491928577423,0.6929631233215332,0.9493136405944824,1.4034276008605957,1.0,c1ccc(CCc2ccccc2)cc1
4,571,O=C1NC(=O)NC(=O)C1(CC)C(C)CCC,-2.390000104904175,-2.3258883118333378,16,5,8,4,1.0,0.925,0.07499999999999996,0.495375,0.04260429249654594,0.8,-0.1871545706098268,0.5657311669128507,0.06351550960118169,1.1260114908218384,0.27994203567504883,0.32760846614837646,0.7984030246734619,0.8460694551467896,1.0,O=C1CC(=O)NC(=O)N1
4,576,CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO,-3.180000066757202,-2.8363988977651164,26,5,16,7,1.0,0.6625,0.3375,0.506125,0.32277965590008534,1.0,0.607687425370559,0.455042735042735,0.4605128205128205,3.385789632797241,1.523274540901184,0.789506196975708,2.596283435821533,1.8625150918960571,1.0,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21
4,583,CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O,-5.839000225067139,-3.3348144666039623,24,4,14,6,1.0,0.35714285714285715,0.6428571428571428,0.5216071428571429,0.15165627581331806,1.0,0.2638464447629364,0.6127067014795475,-0.27067014795474326,2.8018925189971924,0.5266607403755188,0.5668466687202454,2.235045909881592,2.2752318382263184,1.0,O=c1oc2ccccc2cc1Cc1ccccc1
4,591,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2,-6.290999889373779,-5.794527213699187,26,3,16,7,1.0,0.25,0.75,0.49020833333333336,0.20291585479851712,1.0,0.27498596874419734,0.689832249229716,-0.04758644299897296,0.26898476481437683,0.9516075253486633,1.1686758995056152,-0.899691104888916,-0.6826227903366089,1.0,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1
4,592,CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 ,-4.159999847412109,-2.8856827789377544,23,7,8,6,1.0,0.21428571428571427,0.7857142857142857,0.5122321428571428,0.5932681323934277,0.8571428571428571,0.4539132349120778,0.5284231339594662,-0.565002471576866,1.8478888273239136,0.3441518247127533,0.45009779930114746,1.3977910280227661,1.503736972808838,1.0,O=C(Nc1ccccn1)C1=Cc2ccccc2S(=O)(=O)N1
4,594,C1CCCC1,-2.640000104904175,-2.4616450630598647,5,0,5,2,,,,,,,,,,0.7031804323196411,0.7031804323196411,0.7031803131103516,1.1920928955078125e-07,0.0,,C1CCCC1
4,602,Sc2nc1ccccc1s2 ,-3.180000066757202,-3.7236313139914166,10,1,4,3,1.0,1.0,0.0,0.4775,0.47677256827289927,1.0,0.8029853781438303,0.8181818181818182,-0.309090909090909,0.3774883449077606,0.21313533186912537,0.5323034524917603,-0.15481510758399963,0.16435301303863525,1.0,c1ccc2scnc2c1
4,615,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,-3.5899999141693115,-2.7739567527227824,28,5,16,7,1.0,0.675,0.32499999999999996,0.48400000000000004,0.2290829694448278,1.0,0.4875639955012196,0.5145046524356869,0.4570333880678708,3.8783915042877197,1.1339672803878784,0.7007810473442078,3.177610397338867,2.744424343109131,1.0,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21
4,621,ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl ,-4.190000057220459,-3.470992298248918,22,6,0,6,,,,,0.3964638904548199,,0.17578234383696448,-0.32296878025558107,-0.1879956854158792,0.7151810526847839,1.3742272853851318,0.6112453937530518,0.10393565893173218,-0.6590462327003479,,C1=CNC=CN1
4,624,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O,-3.9549999237060547,-4.029781925700408,20,2,16,5,1.0,0.40625,0.59375,0.500625,0.3532609811209217,1.0,0.14298658759656352,0.2300751879699248,-0.048120300751879695,1.388835072517395,1.0330780744552612,0.8105389475822449,0.5782961249351501,0.3557569980621338,1.0,O=C1CCC2C1CCC1c3ccccc3CCC12
4,625,CCN2c1ccccc1N(C)C(=S)c3cccnc23 ,-4.705999851226807,-4.762633081487583,19,3,8,5,1.0,0.75,0.25,0.5120833333333333,0.5295125955463529,0.875,0.6443576208558044,0.5204037359252778,-0.3483984538993849,0.07883888483047485,0.5474629402160645,0.8383951783180237,-0.7595562934875488,-0.4686240553855896,1.0,S=C1Nc2ccccc2Nc2ncccc21
4,626,CC1CO1,-0.5899999141693115,-0.8261701531023196,4,1,1,1,1.0,1.0,0.0,0.46,0.19999999999999998,1.0,-0.6000000000000001,1.0,0.7999999999999999,0.5091773271560669,0.10931666940450668,0.3023804724216461,0.20679685473442078,0.3998606503009796,1.0,C1CO1
4,637,c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,-8.699000358581543,-7.892321653159195,20,0,20,5,,,,,0.8502303018977037,,0.8502303018977037,0.9864457831325302,0.3569277108433735,2.4838650226593018,0.8851132988929749,1.5745837688446045,0.9092812538146973,1.5987517833709717,,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
4,649,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C,-1.7079999446868896,-2.1952717619090643,15,5,7,4,1.0,0.8285714285714286,0.17142857142857137,0.5134285714285715,-0.07246567072626664,0.6571428571428571,-0.4855199938659865,0.7086330935251799,0.025179856115107913,0.8288505673408508,0.33938121795654297,0.30989429354667664,0.5189563035964966,0.48946934938430786,1.0,O=C1CC(=O)NC(=O)N1
4,660,Clc2ccc1oc(=O)[nH]c1c2,-2.8310000896453857,-3.2739506243214542,11,3,3,3,1.0,0.6666666666666666,0.33333333333333337,0.5022222222222222,0.19311620574611524,0.6666666666666666,0.27128228902430473,0.6545454545454547,-0.3090909090909091,0.7224652767181396,0.4838295578956604,0.6499401926994324,0.07252508401870728,0.23863571882247925,1.0,O=c1[nH]c2ccccc2o1
4,672,ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl ,-6.510000228881836,-6.205514931049107,18,0,11,5,,,,,-0.4932902333483575,,-0.39528555122616715,0.7971014492753623,-0.13250517598343686,2.3574326038360596,0.9042595624923706,1.3611903190612793,0.9962422847747803,1.453173041343689,,c1ccc(Cc2ccccc2)cc1
4,675,CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3,-4.800000190734863,-4.110950106013546,18,3,8,5,0.6666666666666666,0.75,-0.08333333333333337,0.5054166666666667,-0.01874044513412346,0.6666666666666666,0.4713266023489662,0.6005195615475936,-0.12247017736244024,1.1306819915771484,0.7740187048912048,0.8168796300888062,0.3138023614883423,0.3566632866859436,0.6666666666666666,O=C1C2CC2C(=O)N1c1ccccc1
4,682,Cc1c2ccccc2cc3ccccc13,-5.889999866485596,-5.419177077203997,15,0,15,4,,,,,0.4981251839059907,,0.6170851815843991,0.926260490950973,0.3801801801801801,2.044996976852417,0.5507177710533142,1.1745762825012207,0.8704206943511963,1.494279146194458,,c1ccc2cc3ccccc3cc2c1
4,683,Cc1cc(=O)n(c2ccccc2)n1C,0.7149999141693115,-1.8540540372151217,14,3,7,4,0.6666666666666666,0.7142857142857143,-0.04761904761904767,0.5245238095238096,-0.2387136354290128,0.7142857142857143,0.07345034936277317,0.5849889624724062,-0.5055187637969095,0.5063968896865845,0.4206223785877228,0.3782503008842468,0.12814658880233765,0.0857745110988617,0.6666666666666666,O=c1cc[nH]n1-c1ccccc1
4,691,O=C1NC(=O)NC(=O)C1(CC)CC=C,-1.6139999628067017,-2.1358450718371107,14,5,6,4,1.0,0.8333333333333334,0.16666666666666663,0.5096666666666666,-0.095985968904734,0.6666666666666666,-0.5491290314084782,0.7787610619469026,-0.048672566371681415,0.639969527721405,0.29575201869010925,0.3066693842411041,0.3333001434803009,0.3442175090312958,1.0,O=C1CC(=O)NC(=O)N1
4,694,c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C,-4.53000020980835,-4.38067869674628,22,3,12,6,1.0,0.16666666666666666,0.8333333333333334,0.4827777777777778,0.20811877466674575,1.0,0.40870121487480704,0.7918552036199092,-0.17647058823529407,0.3121131956577301,0.8939012289047241,0.9056034088134766,-0.5934902429580688,-0.5817880630493164,1.0,c1ccc(Cc2ccccc2)cc1
4,695,CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O ,-3.8499999046325684,-2.905868805102152,26,5,16,7,1.0,0.7,0.30000000000000004,0.490125,0.4633235332123257,1.0,0.5367559422497509,0.3791452991452991,0.39487179487179486,3.508148431777954,1.8860890865325928,0.8398874402046204,2.6682610511779785,1.6220593452453613,1.0,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,701,CCC1(C(C)C)C(=O)NC(=O)NC1=O ,-2.2100000381469727,-2.0092373971946254,14,5,6,4,1.0,0.9,0.09999999999999998,0.526,-0.03367480602778285,0.6,-0.596508525249043,0.8697592935990945,0.0,0.843217134475708,0.22125336527824402,0.3126101791858673,0.5306069850921631,0.6219637393951416,1.0,O=C1CC(=O)NC(=O)N1
4,702,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C ,-4.210000038146973,-2.5272615666418634,29,6,17,8,1.0,0.6568627450980392,0.3431372549019608,0.5097058823529411,0.20451711118435717,0.9803921568627451,0.4140902696167825,0.447783251231527,0.19408866995073887,3.2921040058135986,0.8629804849624634,0.6278414726257324,2.664262533187866,2.4291234016418457,1.0,O=C1C=C2CCC3C4CCCC4CC(=O)C3C2CC1
4,706,c1ccoc1,-0.8199999332427979,0.5077212577462289,5,1,2,2,1.0,1.0,0.0,0.4725,0.7453559924999299,1.0,0.7453559924999299,1.0,1.0,1.2258703708648682,0.17724889516830444,0.5996221899986267,0.6262481808662415,1.048621416091919,1.0,c1ccoc1
4,708,CN(C)C(=O)NC1CC2CC1C3CCCC23,-3.1710000038146973,-3.7803332742959324,16,3,9,4,0.8888888888888888,1.0,-0.11111111111111116,0.5264814814814816,-0.049711481291120865,1.0,0.23650613826381744,0.187039764359352,-0.13402061855670103,0.18083195388317108,0.17422781884670258,0.6767246127128601,-0.49589264392852783,0.006604135036468506,0.8888888888888888,C1CC2C3CCC(C3)C2C1
4,711,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C ,-4.369999885559082,-3.052352186863267,29,6,17,8,1.0,0.6176470588235294,0.38235294117647056,0.486764705882353,0.2879285710882834,1.0,0.5635995401059101,0.4921182266009851,0.29359605911330044,2.8211851119995117,0.8232380151748657,0.6519080400466919,2.1692771911621094,1.997947096824646,1.0,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21
4,717,CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-5.369999885559082,-5.1145090454685445,25,3,19,7,1.0,0.8245614035087719,0.17543859649122806,0.4819298245614035,0.43390708501469266,1.0,0.4117815112745667,0.4330769230769231,0.14846153846153848,0.5248661041259766,1.0228537321090698,0.9489710927009583,-0.4241049885749817,-0.49798762798309326,1.0,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,718,c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67,-9.331999778747559,-10.203023287967268,24,0,24,6,,,,,0.9428090415820632,,0.9428090415820632,0.9999999999999999,0.7777777777777777,3.179466485977173,1.471480131149292,2.1328694820404053,1.0465970039367676,1.7079863548278809,,c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61
4,721,CN(C)C(=O)C(c1ccccc1)c2ccccc2 ,-2.9800000190734863,-3.2804157188430425,18,2,13,5,1.0,0.0,1.0,0.5305769230769231,0.17221005550370325,1.0,0.38224411562026517,0.7418372156768765,-0.4714587737843551,0.6937478184700012,0.3246065080165863,0.685189962387085,0.00855785608291626,0.3691413104534149,1.0,c1ccc(Cc2ccccc2)cc1
4,733,C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O),-1.9900000095367432,-1.2969685124824906,20,12,0,5,,,,,-0.3515129787578671,,-0.390586436145054,0.7537228499026978,-0.6938931297709924,0.14322799444198608,0.9473350644111633,0.4197116792201996,-0.2764836847782135,-0.8041070699691772,,O=C1NC(=O)C(C2C(=O)NC(=O)NC2=O)C(=O)N1
4,744,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.175999641418457,-6.02671375197517,31,4,16,8,1.0,0.234375,0.765625,0.479765625,0.12350205155186651,1.0,0.17521618416702195,0.45159988117411526,-0.23238441348677571,0.018855765461921692,0.8609152436256409,1.088719367980957,-1.0698635578155518,-0.8420594930648804,1.0,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1
4,745,CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C ,-3.5380001068115234,-3.385764448424501,22,6,9,6,1.0,0.7222222222222222,0.2777777777777778,0.49657407407407406,0.27574717744160926,0.8703703703703703,0.2485128883115738,0.5322033898305085,-0.30056497175141245,1.2134267091751099,0.1927700936794281,0.408870130777359,0.8045566082000732,1.0206565856933594,1.0,O=C1CC(=O)N2c3ccccc3N=CN12
4,749,CC1(C)C2CCC1(C)C(O)C2,-2.319999933242798,-3.15621858607428,11,1,9,3,1.0,1.0,0.0,0.4799999999999999,0.09543161117530143,1.0,-0.050227163776474425,0.8173515981735161,0.1963470319634703,0.4096529483795166,0.702809751033783,0.8584953546524048,-0.4488424062728882,-0.29315680265426636,1.0,C1CC2CCC1C2
4,750,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O,-4.019999980926514,-4.619998392223119,21,2,17,6,1.0,0.9117647058823529,0.08823529411764708,0.49352941176470577,0.35803118052644833,1.0,0.36149376447738113,0.2025974025974026,0.3090909090909091,0.7042738199234009,1.283681035041809,0.9226389527320862,-0.2183651328086853,-0.5794072151184082,1.0,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,768,c1ccc2cc3ccccc3cc2c1,-6.349999904632568,-5.245631041656788,14,0,14,4,,,,,0.7879356395430305,,0.7995432486067869,0.9552396200490391,0.29129129927174696,2.073411703109741,0.5077500939369202,1.1833285093307495,0.8900831937789917,1.5656616687774658,,c1ccc2cc3ccccc3cc2c1
4,771,C1CCCCCCC1,-4.150000095367432,-3.5934058921143732,8,0,8,2,,,,,,,,,,0.7445944547653198,0.7445944547653198,0.7445943355560303,1.1920928955078125e-07,0.0,,C1CCCCCCC1
4,772,O=C1NC(=O)NC(=O)C1(CC=C)CC=C,-2.0769999027252197,-2.2763235647799434,15,5,7,4,1.0,0.7714285714285715,0.22857142857142854,0.5204285714285714,-0.11486448038510277,0.6571428571428571,-0.3409469497145114,0.6101083032490976,-0.0036101083032490976,0.6902039647102356,0.3571295440196991,0.22792261838912964,0.46228134632110596,0.3330744206905365,1.0,O=C1CC(=O)NC(=O)N1
4,775,Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1,-5.914999961853027,-5.7127996728539205,23,3,14,6,0.8571428571428571,0.35714285714285715,0.49999999999999994,0.5036904761904762,0.47058411064851247,0.6904761904761905,-0.10434691149162667,0.5609514370664024,-0.6214073339940536,0.6039156913757324,0.9813864231109619,1.1917494535446167,-0.5878337621688843,-0.3774707317352295,0.8571428571428571,O=C(Nc1ccccc1)N(Cc1ccccc1)C1CCCC1
4,778,COc2c1occc1c(OC)c3c(=O)cc(C)oc23 ,-3.0209999084472656,-3.6443999288808824,19,5,5,5,1.0,0.32,0.6799999999999999,0.4905999999999999,0.5758676709832463,1.0,0.5723293135578501,0.8454784899034241,0.5662862159789288,0.5704684257507324,0.2736011743545532,0.5465282201766968,0.023940205574035645,0.2968672513961792,1.0,O=c1ccoc2cc3occc3cc12
4,779,O=C1NC(=O)NC(=O)C1(CC)CCC(C)C,-2.6579999923706055,-2.380178295046344,16,5,8,4,1.0,0.925,0.07499999999999996,0.49637499999999996,0.0197951895616224,0.95,0.13552091315264564,0.17159763313609466,0.10946745562130179,1.154038667678833,0.351878821849823,0.32558414340019226,0.8284544944763184,0.80215984582901,1.0,O=C1CC(=O)NC(=O)N1
4,790,c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21,-2.700000047683716,-3.158035010185132,22,6,9,6,1.0,0.16666666666666666,0.8333333333333334,0.44666666666666666,0.6923641074668371,1.0,0.45853438418726283,-0.1507622811970638,-0.14059853190287974,1.9673446416854858,0.627770721912384,0.4295095205307007,1.5378351211547852,1.339573860168457,1.0,O=C1C=CC2=C3c4ccccc4OCC3CC2=C1
4,795,c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 ,-5.400000095367432,-4.957225649863406,20,2,14,5,1.0,1.0,0.0,0.49910714285714286,0.8405357935779978,1.0,0.8424410528270222,0.9372640621460868,0.561178247734139,0.0038274137768894434,0.5607750415802002,0.8400611281394958,-0.8362337350845337,-0.556947648525238,1.0,c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1
4,805,O=C1CCC(=O)N1,0.2999999523162842,-0.4491444310416832,7,3,2,2,1.0,1.0,0.0,0.5441666666666666,0.3207547169811321,0.6666666666666666,-0.09433962264150945,0.8867924528301889,-0.69811320754717,0.29167717695236206,0.0541391596198082,0.2660140097141266,0.025663167238235474,0.23753800988197327,1.0,O=C1CCC(=O)N1
4,807,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C ,-4.159999847412109,-2.637462174752406,21,7,7,6,0.9795918367346939,0.6938775510204082,0.2857142857142857,0.496938775510204,0.8396049846231098,0.7142857142857143,0.5109502707978769,0.8257477243172952,0.10403120936280882,1.0436172485351562,0.24327683448791504,0.5279564261436462,0.51566082239151,0.8003404140472412,0.9795918367346939,c1cncnc1
4,809,O2c1ccccc1N(CC)C(=O)c3ccccc23 ,-3.680000066757202,-4.048285502214292,18,3,10,5,1.0,0.5,0.5,0.5086666666666667,0.5924023154469609,1.0,0.5815920542161769,0.5723140495867769,-0.6776859504132231,0.40101358294487,0.5972992777824402,0.6574477553367615,-0.2564341723918915,-0.1962856948375702,1.0,O=C1Nc2ccccc2Oc2ccccc21
4,819,c1ccc2cc3cc4ccccc4cc3cc2c1,-8.600000381469727,-6.946633190890083,18,0,18,5,,,,,0.8203031124295959,,0.8293962196513645,0.987762943629401,0.38010727250778936,2.3876466751098633,0.813108503818512,1.5949727296829224,0.7926739454269409,1.574538230895996,,c1ccc2cc3cc4ccccc4cc3cc2c1
4,823,CCCCCC1CCCC1,-6.079999923706055,-5.009167055170606,10,0,10,3,,,,,0.05838078700867157,,0.2919039350433578,-0.28834355828220865,-0.27607361963190186,1.0258322954177856,1.2035231590270996,1.1891100406646729,-0.1632777452468872,-0.17769086360931396,,C1CCCC1
4,825,O=C1NC(=O)NC(=O)C1(CC)C(C)C,-2.1480000019073486,-2.0092377091984917,14,5,6,4,1.0,0.9,0.09999999999999998,0.5285,-0.03374939040714111,0.6,-0.5984891898866358,0.8713968957871399,-0.00221729490022173,0.8432167768478394,0.22125348448753357,0.3310318887233734,0.5121848583221436,0.6219632625579834,1.0,O=C1CC(=O)NC(=O)N1
4,846,O=C1CNC(=O)N1 ,-0.40000009536743164,-0.572738647538535,7,4,0,2,,,,,-0.41825095628565206,,-0.40006613209931946,0.5714285714285715,-0.5,0.24506980180740356,0.3209940791130066,0.29330891370773315,-0.04823911190032959,-0.07592427730560303,,O=C1CNC(=O)N1
4,851,CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO,-4.710000038146973,-4.213433392083709,34,6,20,9,0.9666666666666667,0.7166666666666667,0.25,0.5175833333333333,0.2521774381398122,1.0,0.5711031406728462,0.415126050420168,0.4160427807486631,2.7914445400238037,1.5055564641952515,0.9684631824493408,1.822981357574463,1.2858880758285522,0.9666666666666667,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21
4,855,Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,-7.150000095367432,-6.661822582846674,19,0,11,5,,,,,-0.5162198589529716,,-0.6327352891500287,0.6342132830378364,-0.4563279857397504,2.1022660732269287,1.0736991167068481,1.3210253715515137,0.781240701675415,1.0285669565200806,,c1ccc(Cc2ccccc2)cc1
4,863,CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C,-4.925000190734863,-3.816734765417764,18,4,6,5,0.75,0.4166666666666667,0.3333333333333333,0.5110416666666667,-0.1702133389393501,0.75,0.3840178988265825,0.536231884057971,-0.2877846790890269,1.3826314210891724,0.626800537109375,0.6791951060295105,0.7034363150596619,0.7558308839797974,0.75,O=C1COC(=O)N1c1ccccc1
4,865,c1ccc2c(c1)c3ccccc3c4ccccc24,-6.72599983215332,-6.600313391766391,18,0,18,5,,,,,0.8374357893586237,,0.8513707857127238,0.9830783046228487,0.5000000000000001,2.83357572555542,0.7497981786727905,1.4421621561050415,1.3914135694503784,2.08377742767334,,c1ccc2c(c1)c1ccccc1c1ccccc21
4,883,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,-4.880000114440918,-2.9877150322182904,29,6,17,8,1.0,0.7254901960784313,0.27450980392156865,0.49490196078431375,0.3208957571176717,1.0,0.5173213267774268,0.4778325123152708,0.3236453201970443,2.8426055908203125,0.92488032579422,0.6848848462104797,2.1577208042144775,1.9177253246307373,1.0,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,889,O=C1NC(=O)NC(=O)C1(C)CC,-1.2280000448226929,-1.719026376624178,12,5,4,3,1.0,1.0,0.0,0.4959999999999999,-0.17174870794805172,0.6,-0.737088204943722,0.9434628975265018,-0.20848056537102477,0.12789824604988098,0.13874074816703796,0.3105069100856781,-0.18260866403579712,-0.010842502117156982,1.0,O=C1CC(=O)NC(=O)N1
4,891,C(c1ccccc1)c2ccccc2,-4.079999923706055,-3.824411558155867,13,0,13,4,,,,,-0.16140004156875074,,-0.7542980294561157,0.852206133166107,-0.8596491228070176,1.7273043394088745,0.7262793183326721,1.0283927917480469,0.6989115476608276,1.0010249614715576,,c1ccc(Cc2ccccc2)cc1
4,893,CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O,-6.78000020980835,-6.934496490080566,28,7,8,7,1.0,0.125,0.875,0.47973214285714283,0.3838461637416456,1.0,0.4412024870593628,0.38545953360768176,0.04746227709190673,1.5453985929489136,0.8135275840759277,1.349380612373352,0.19601798057556152,0.7318710088729858,1.0,c1ccc(CNc2ccccc2)cc1
4,898,O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C,-2.253000020980835,-2.217339108988577,16,5,8,4,1.0,0.95,0.050000000000000044,0.5221250000000001,0.04665860555007653,0.7,-0.28747721484079414,0.7130177514792899,-0.11242603550295859,1.0585219860076904,0.16530664265155792,0.24424442648887634,0.8142775297164917,0.8932153582572937,1.0,O=C1CC(=O)NC(=O)N1
4,900,CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O ,-2.6470000743865967,-2.485949103458604,17,5,7,5,1.0,0.8285714285714286,0.17142857142857137,0.5142857142857141,0.15375931485001956,1.0,0.29139870153027897,0.14241868859026183,0.041743408724731916,1.9300551414489746,0.38678938150405884,0.3227832317352295,1.6072719097137451,1.5432658195495605,1.0,O=C1CC(=O)NC(=O)N1
4,901,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,-6.024999618530273,-4.9017907996621215,26,4,17,7,1.0,0.4117647058823529,0.5882352941176471,0.5336764705882352,0.3790176029518076,1.0,0.3704811629421957,0.45733906253331713,0.22972757841784924,0.28905361890792847,1.093859314918518,0.922126293182373,-0.6330726742744446,-0.8048056960105896,1.0,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1
4,916,c2ccc1[nH]ncc1c2 ,-2.1600000858306885,-1.0977465555348902,9,2,5,3,1.0,1.0,0.0,0.5050000000000001,0.903696114115064,1.0,0.903696114115064,0.6666666666666667,0.016666666666666666,1.4513758420944214,0.13717935979366302,0.5589979887008667,0.8923778533935547,1.3141964673995972,1.0,c1ccc2[nH]ncc2c1
4,935,c2ccc1NCCc1c2 ,-1.0399999618530273,-2.3923504394951123,9,1,6,3,1.0,0.16666666666666666,0.8333333333333334,0.45500000000000007,0.7833494518006402,1.0,0.4526019054848144,0.2333333333333333,-0.6166666666666666,0.10453296452760696,0.5255772471427917,0.6111868023872375,-0.5066538453102112,-0.4210442900657654,1.0,c1ccc2c(c1)CCN2
4,938,Nc1nc(O)nc2nc[nH]c12 ,-3.4010000228881836,-2.5290586465129827,11,6,0,3,,,,,0.7974649918480062,,0.17255090466886683,-0.15454545454545454,-0.07272727272727274,0.6978510618209839,0.5490245819091797,0.3933154344558716,0.3045356273651123,0.1488264799118042,,c1ncc2[nH]cnc2n1
4,939,OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5 ,-4.445000171661377,-5.9153151426178585,35,4,25,9,1.0,0.28,0.72,0.5088999999999999,0.29213929743588113,1.0,0.23031481582655394,0.7374544435099524,-0.36445192038127283,2.477681875228882,1.3332613706588745,1.1572754383087158,1.320406436920166,1.1444205045700073,1.0,O=c1oc2ccccc2cc1C(CCc1ccc(-c2ccccc2)cc1)c1ccccc1
4,949,COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3,-3.880000114440918,-4.718027011886827,22,6,10,6,1.0,0.38333333333333336,0.6166666666666667,0.46708333333333324,0.4520522427644396,0.75,0.21965102565092645,0.7874505370265686,-0.09440361786319953,0.6271684765815735,0.5061913132667542,0.806488037109375,-0.1793195605278015,0.12097716331481934,1.0,O=C(c1ccccc1)c1ccc2nc[nH]c2c1
4,961,CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-5.283999919891357,-4.853689288342533,25,3,19,7,0.9649122807017544,0.8245614035087719,0.14035087719298245,0.5152631578947368,0.2687847476578266,1.0,0.5203607157399996,0.5115384615384615,0.036923076923076927,0.5865530371665955,0.879795491695404,0.8849185109138489,-0.2983654737472534,-0.2932424545288086,0.9649122807017544,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,966,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,-3.240000009536743,-3.534670789813232,25,4,17,7,1.0,0.7352941176470589,0.2647058823529411,0.516764705882353,0.39972278705975234,1.0,0.5815232204990439,0.25153846153846154,0.42692307692307696,2.4833481311798096,1.8068028688430786,0.9010579586029053,1.5822901725769043,0.676545262336731,1.0,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,971,O=C1NC(=O)NC(=O)C1(C)C,-1.7419999837875366,-1.556801588580614,11,5,3,3,1.0,1.0,0.0,0.5133333333333333,-0.20979533957417226,0.6,-0.7692495784386316,0.9259259259259258,-0.2962962962962963,0.16643857955932617,0.09917579591274261,0.34659701585769653,-0.18015843629837036,0.06726278364658356,1.0,O=C1CC(=O)NC(=O)N1
4,977,Cc2cccc3sc1nncn1c23 ,-2.069999933242798,-3.3500479305915083,13,3,5,4,0.6666666666666666,1.0,-0.33333333333333337,0.5166666666666667,0.6142819473729652,0.6666666666666666,0.5945572976866773,0.7197802197802198,0.5549450549450549,0.04983257129788399,0.20371268689632416,0.6585213541984558,-0.6086887717247009,-0.15388011932373047,0.6666666666666666,c1ccc2c(c1)sc1nncn12
4,986,CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C ,-5.239999771118164,-5.644320065789627,26,3,19,7,1.0,0.3333333333333333,0.6666666666666667,0.5005263157894736,0.31882425732112774,1.0,0.35140739570669355,0.6816158849709003,0.05991098938719616,0.055215198546648026,0.9578965306282043,1.028365135192871,-0.9731499552726746,-0.9026813507080078,1.0,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1
4,987,CN(C)C(=O)NC1CCCCCCC1,-2.2179999351501465,-2.4793395823471442,14,3,7,4,0.6666666666666666,1.0,-0.33333333333333337,0.49880952380952387,-0.306841110134727,1.0,0.4715407633605504,0.4761907681856064,-0.3170731707317073,0.10449203103780746,0.30944207310676575,0.6430196166038513,-0.5385276079177856,-0.20495003461837769,0.6666666666666666,C1CCCCCCC1
4,988,ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl,-6.800000190734863,-7.419962775239597,22,0,0,6,,,,,-0.8667644385402774,,-0.8737545875339098,0.8270294499671842,-0.773602185705955,2.076906204223633,1.2376517057418823,1.6089794635772705,0.4679267406463623,0.8392544984817505,,C1C2C3C4CC5C3C1C5C24
4,991,CN(C)c2c(C)n(C)n(c1ccccc1)c2=O ,-0.3640000820159912,-2.302128031773393,17,4,6,5,0.75,0.5833333333333334,0.16666666666666663,0.48604166666666665,0.19540880479033362,0.75,0.1568249006597582,0.6949569495694956,-0.27675276752767525,0.2734529674053192,0.41433170437812805,0.5273517370223999,-0.2538987696170807,-0.14087873697280884,0.75,O=c1cc[nH]n1-c1ccccc1
4,995,CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C,-4.570000171661377,-3.5421734843937447,23,3,17,6,1.0,0.8823529411764706,0.11764705882352944,0.5111764705882353,0.22854481187959372,1.0,0.4729394876703001,0.2381422924901186,0.4100790513833992,2.274061679840088,1.3118796348571777,0.7649509310722351,1.509110689163208,0.9621820449829102,1.0,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,996,CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2 ,-4.929999828338623,-4.792857520057516,22,3,12,6,1.0,0.16666666666666666,0.8333333333333334,0.48888888888888893,0.34000088249154226,1.0,0.5583230928784065,0.8154297696119704,0.006296508299942759,0.3125956654548645,1.0698440074920654,1.066468358039856,-0.7538726925849915,-0.7572483420372009,1.0,c1ccc(Cc2ccccc2)cc1
4,1002,C1CCC2CCCCC2C1,-5.190000057220459,-4.470697553145398,10,0,10,3,,,,,-0.7049073768502414,,0.7302967433402214,0.9536632970868316,-0.6819708786493492,1.0916531085968018,1.1407724618911743,1.1079127788543701,-0.01625967025756836,-0.04911935329437256,,C1CCC2CCCCC2C1
4,1008,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,-5.61299991607666,-2.6765655257582504,29,5,15,8,1.0,0.6666666666666666,0.33333333333333337,0.4982666666666667,0.20404147117060678,1.0,0.35732140561096504,0.4871921182266009,0.5049261083743841,4.025393962860107,1.4382070302963257,0.7940629720687866,3.2313308715820312,2.587186813354492,1.0,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21
4,1019,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 ,-7.199999809265137,-6.316759285694747,18,0,11,5,,,,,-0.593424864199123,,-0.571405388718636,0.7312169312169312,-0.022222222222222223,2.1911063194274902,0.989565908908844,1.3890604972839355,0.8020458221435547,1.201540470123291,,c1ccc(Cc2ccccc2)cc1
4,1030,CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O,-5.409999847412109,-5.893138906188886,21,1,16,6,1.0,1.0,0.0,0.484375,-0.029978152606849776,1.0,-0.17010858688538014,0.6805194805194805,0.36363636363636365,0.35794681310653687,1.2983589172363281,1.1036708354949951,-0.7457240223884583,-0.9404121041297913,1.0,C1CC2CCC3C4CC5SC5CC4CCC3C2C1
4,1036,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C,-2.5929999351501465,-2.336024849454934,17,5,9,5,1.0,0.9333333333333333,0.06666666666666665,0.49277777777777776,0.08256013600026411,1.0,0.17512756121268147,0.1393341553637485,-0.07274969173859434,1.8769161701202393,0.32635432481765747,0.36821460723876953,1.5087015628814697,1.5505619049072266,1.0,O=C1CC(=O)NC(=O)N1
4,1039,CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45,-4.172999858856201,-4.514844353054449,29,4,19,8,1.0,0.8289473684210527,0.17105263157894735,0.49118421052631583,0.33112754210271245,1.0,0.5014363631377249,0.4172413793103448,0.1886699507389162,1.717572808265686,1.1932168006896973,0.8860160708427429,0.8315567374229431,0.5243560075759888,1.0,O=C1C=C2CCC3C(CCC4C3CCC43CCC(=O)O3)C2CC1
4,1059,C1CCC=CCC1,-3.180000066757202,-2.6802680444433764,7,0,7,2,,,,,-0.16252721107440024,,-0.8126360553720012,-0.5849056603773586,1.0,0.5301427245140076,0.7244787216186523,0.596206545829773,-0.06606382131576538,-0.19433599710464478,,C1=CCCCCC1
4,1067,CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O ,-4.900000095367432,-2.98514748999887,31,6,17,8,1.0,0.6470588235294118,0.3529411764705882,0.5024509803921569,0.2015895042587987,1.0,0.4091021043874102,0.6088709677419356,0.28508064516129034,3.3727362155914307,0.6913966536521912,0.5634593367576599,2.809276819229126,2.6813395023345947,1.0,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21
4,1070,CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14,-4.098999977111816,-3.0879498312230664,27,4,17,7,1.0,0.6911764705882353,0.3088235294117647,0.4842647058823529,0.18507396843636825,1.0,0.4252035543739755,0.7063492063492063,0.3003663003663003,3.048929214477539,0.7418214678764343,0.7565645575523376,2.2923645973205566,2.30710768699646,1.0,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21
4,1084,CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C,-4.800000190734863,-4.826347266294242,25,3,19,7,0.9473684210526315,0.7543859649122807,0.1929824561403508,0.4978947368421053,0.1977060319741535,1.0,0.4629116991071594,0.19538461538461538,0.17076923076923078,0.36805522441864014,1.1054284572601318,0.9771698713302612,-0.6091146469116211,-0.7373732328414917,0.9473684210526315,O=C1C=C2CCC3C4CCCC4CCC3C2CC1
4,1093,O=C2NC(=O)C1(CCCCCCC1)C(=O)N2,-2.9820001125335693,-2.350614743066745,16,5,8,4,1.0,0.925,0.07499999999999996,0.470375,-0.07116889882426915,0.65,-0.35893879407022705,0.5185190875384056,0.3614818781696313,0.9947617650032043,0.3468537926673889,0.24935172498226166,0.7454100251197815,0.6479079723358154,1.0,O=C1NC(=O)C2(CCCCCCC2)C(=O)N1
4,1096,O=C(c1ccccc1)c2ccccc2,-3.119999885559082,-3.658049723642096,14,1,12,4,1.0,0.0,1.0,0.48625,-0.3759748298069664,1.0,-0.3453217474594809,0.8692866332597804,-0.7782909930715936,0.9218322038650513,0.5501006245613098,0.7670615911483765,0.1547706127166748,0.37173157930374146,1.0,O=C(c1ccccc1)c1ccccc1
4,1102,CC1CCCC1,-3.299999952316284,-3.0516686487922144,6,0,6,2,,,,,-0.40451991747794525,,-0.6546536707079772,-0.9710083124552245,-0.0909090909090909,0.7525601387023926,0.8039416074752808,0.787625253200531,-0.03506511449813843,-0.051381468772888184,,C1CCCC1
4,1104,O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 ,-3.927999973297119,-3.723043249103558,19,4,9,5,1.0,0.25,0.75,0.4825,0.6825244477235789,1.0,0.6860932030057937,0.5298245614035089,-0.487719298245614,1.3133081197738647,0.643677294254303,0.5295768976211548,0.78373122215271,0.6696308255195618,1.0,O=C1Nc2ccccc2Oc2ccccc21
4,1109,Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,-3.953000068664551,-2.928555417456187,17,2,9,5,1.0,0.1111111111111111,0.8888888888888888,0.5216666666666667,0.22871542117920898,1.0,-0.23417299517426374,0.4858548585485854,-0.5842558425584256,1.926680564880371,0.8138380646705627,0.6541413068771362,1.2725392580032349,1.1128425598144531,1.0,c1ccc(Cc2ccccc2)cc1
4,1110,CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 ,-4.631999969482422,-4.201334381341283,22,6,10,6,1.0,0.23333333333333334,0.7666666666666666,0.5075000000000001,0.4317742831559862,0.6666666666666666,0.08963563815856972,0.723007348784624,-0.07405313736574336,0.9629620313644409,0.5276913046836853,0.8927741050720215,0.07018792629241943,0.4352707266807556,1.0,O=C(Nc1ccccc1)Oc1ccccc1
4,1111,O=C1c2ccccc2C(=O)c3ccccc13,-5.190000057220459,-4.093119709042342,16,2,12,4,1.0,0.0,1.0,0.4572916666666666,-0.39706081166919405,1.0,-0.26978563311688153,0.9151037519860247,-0.9803732186858737,0.9102261066436768,0.519074022769928,0.7567482590675354,0.15347784757614136,0.3911520838737488,1.0,O=C1c2ccccc2C(=O)c2ccccc21
4,1115,O=C1NC(=O)C(=O)N1 ,-0.40000009536743164,-1.6235494493834648,8,5,0,2,,,,,-0.5188745216627709,,-0.9002813819046397,0.7195121951219514,-0.9202627172903879,0.562710702419281,0.4956877827644348,0.2989463210105896,0.2637643814086914,0.06702291965484619,,O=C1NC(=O)C(=O)N1