diff options
Diffstat (limited to 'data/training_log10-cv-0.csv')
| -rw-r--r-- | data/training_log10-cv-0.csv | 682 |
1 files changed, 51 insertions, 631 deletions
diff --git a/data/training_log10-cv-0.csv b/data/training_log10-cv-0.csv index dcdd3b9..c78df72 100644 --- a/data/training_log10-cv-0.csv +++ b/data/training_log10-cv-0.csv @@ -1,632 +1,52 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high -OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO,-1.1169311570872407,-0.1491266997426143,-2.6138305903657875,0.37996827619130635 -CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,-0.9579675172771182,0.47171335503894035,, -OCC(CO)O,-0.9062377588079469,-1.8735472827377653,-1.7701674200881121,-0.04230809752778164 -OCC(CCl)O,-0.778733732952456,1.28425735093239,-1.904522212887338,0.3470547469824261 -NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.670555483516301,0.5145909236774223,-2.0608436396357845,0.7197326726031823 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-[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.6595558851598816,0.2746274885785479,, -Oc1ccc(nn1)O,0.6595558851598816,-0.6494127520818966,, -CCS(=O)CCSP(=O)(OC)OC,0.6595558851598816,3.0490123894936456,, -O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.6595558851598816,0.7029620906206402,, -OC1C2C(N(C)C)C(=O)C(=C(O)N)C(=O)C2(O)C(=O)C2=C(O)c3c(C(C12)(C)O)c(Cl)ccc3O,0.6595558851598816,-1.0215200641140327,, -COP(=O)(SCCS(=O)(=O)CC)OC,0.6595558851598816,2.9416499077893463,, -CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,0.6595558851598816,1.539447927138442,, -CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6595558851598816,0.8541512434094563,, -OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.6595558851598816,0.7098095160296959,, -CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.6595558851598816,0.8708047366662293,, -CC1OC(C)OC(OC(O1)C)C,0.6595558851598816,0.6025814576486522,, 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-CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,1.0956835204541777,0.4039750104769187,-0.1420696989094925,2.3334367398178477 -O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,1.0967469040223743,1.6278800180616648,-0.2926964381072572,2.486190246152006 -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.0981597851089648,1.1649961134920308,-0.27856453503557566,2.4748841052535053 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.0982896118009946,1.5497336697290072,-0.13956118462079492,2.336140408222784 -CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,1.100415042721622,0.9910514773227314,-0.291831862147635,2.4926619475908787 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.1050577979927863,1.16083631708535,-0.38046894936752174,2.590584545353094 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.1051022854491626,1.3989182722159768,0.015186662849645094,2.19501790804868 -CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,1.1054078946686339,1.8330669051288462,-0.31718161695846536,2.527997406295733 -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.105623033333857,1.549581519063189,-0.19993833312628873,2.411184399794003 -CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.1078688775295658,0.22438227140350767,-0.37085824923659017,2.5865960042957217 -CCSC(=O)N1CCCCCC1,1.110601970761049,1.5367491723403042,-0.172661083350107,2.393865024872205 -CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.1113802657470393,1.549581519063189,-0.07385960589669893,2.2966201373907777 -CC(c1ccccc1)C,1.1139818139677051,-0.5123601234558565,-0.10227589561840111,2.3302395235538116 -O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.1143572879472197,1.2728492955894033,0.13710799987378186,2.0916065760206575 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,1.119682758764404,1.8417279953479162,0.00296691368814761,2.2363986038406605 -Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,1.1240552502313972,1.031367642488918,-0.36519680769253693,2.6133073081553313 -Cc1cc(N)c(cc1C)C,1.1262941389631713,0.3316606839304537,-0.20064727703661722,2.45323555496296 -OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,1.1263744897689232,0.8694411001359859,-0.46327632965498955,2.716025309192836 -NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.1286031669568009,1.2721660588211523,-0.07776075421025164,2.3349670881238533 -ClCC=CCl,1.1295604962695454,1.3376388791974851,, -Clc1ccc(cc1)Cl,1.1301268794515436,-0.3098004456017336,-0.2817882028176262,2.542041961720713 -CC(OC(=O)Nc1cccc(c1)Cl)C,1.1354600593504098,-0.36925297501043064,-0.2266314372664051,2.497551555967225 -CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,1.1389161534318133,0.30713546264273256,0.23171657415882063,2.046115732704806 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.139142142884638,0.446231021019864,-0.14305414128679317,2.421338427056069 -N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.1407218812683237,1.8215698600522623,-0.09268037887623226,2.3741241414128798 -OC(=O)C(Oc1ccc(cc1C)Cl)C,1.1472131867511803,1.5913530743442346,-0.299703048175471,2.594129421677832 -NC(=O)c1c(Cl)cccc1Cl,1.1492159478071113,1.0332999123599014,-0.4089719433221932,2.7074038389364157 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.1509463371307567,1.4662426584017179,-0.2668458089523196,2.568738483213833 -N#Cc1c(Cl)cccc1Cl,1.1545509437120318,1.7840159290380728,-0.34864648436463974,2.6577483717887036 -COC(=O)Nc1nc2c([nH]1)cccc2,1.1546842425914354,0.14495892528589976,-0.24283767953838598,2.552206164721257 -COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.157501120382512,1.0796261914480385,-0.26747178671387895,2.582474027478903 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.158066790693854,0.5864152712755908,0.5522408607379797,1.7638927206497281 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.161038176478378,1.5947226210669956,-0.3257183974368245,2.6477947503935804 -O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.1640491878225252,1.5695540488911521,0.252563287264874,2.0755350883801764 -OC(=O)COc1ccc(cc1Cl)Cl,1.1664100971998548,0.5520671344078197,-0.2855252692929249,2.618345463692634 -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.1700504504870886,1.147770930510307,-0.3860096373434865,2.7261105383176636 -CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.1710870922455607,1.4462747066967268,-0.2496845951712825,2.591858779662404 -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.174692499778939,1.0248666645919495,-0.26663364589877214,2.6160186454566503 -ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.175615934017699,-0.24142195171199538,-0.2367946466302837,2.588026514665682 -S=C1NCCN1,1.177640244785228,2.611330536023378,-0.2848952770951245,2.640175766665581 -Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,1.1789411594356758,2.083735603129189,-0.2555022150171784,2.6133845338885298 -CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.1802389475008574,1.4674749278877894,0.28836556875672636,2.0721123262449885 -CCN(C(=O)SCC)C1CCCCC1,1.182450383815657,1.8560488835760365,-0.05629929788136634,2.4212000655126804 -OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.1826188804670417,1.3763449924968219,-0.1312497217363553,2.496487482670439 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.1838174334305716,0.926061809364747,-0.12372126355259971,2.4913561304137426 -CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.183935640723131,1.2473140302104877,-0.22529826621032423,2.5931695476565864 -CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.1846140882481015,2.170818490231342,0.02933553707861125,2.3398926394175916 -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.1851576458005404,1.341365706712129,-0.1977461302783634,2.5680614218794444 -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.1853597464931567,1.1310207139253916,-0.27076706611299994,2.641486559099313 -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.1904935468317988,1.182467683028378,-0.2457005440378217,2.626687637701419 -N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,1.1929132758395864,0.7471227074362395,-0.7269050212298276,3.1127315729090004 -C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,1.1947796642925879,0.780075086811172,-0.19995466312081844,2.589513991705994 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.197498918634294,1.0360328271872385,-0.2680879935379499,2.663085830806538 -CON(C(=O)Nc1ccc(cc1)Cl)C,1.2018466523762479,2.0307005985741227,-0.20630397785100807,2.609997282603504 -OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.2049720345165176,1.4266525603430633,-0.3549921898456141,2.7649362588786492 -OC(=O)C(Oc1cccc(c1)Cl)C,1.2066937112147205,0.30236968685337956,-0.24311496602706506,2.6565023884565058 -Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.211879263722857,2.0392344018800066,-0.11305354713442495,2.536812074580139 -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,1.2202881810084525,2.1661965219008414,-0.11337594375568183,2.5539523057725866 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,1.2221946433872124,2.408089899068857,-0.02301379052818997,2.467403077302615 -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.2228424805010396,0.7637598179628551,-0.07792667427908606,2.5236116352811653 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,1.2237162071124381,2.2516879065790425,-0.20135414163155296,2.648786555856429 -c1coc(c1)c1nc2c([nH]1)cccc2,1.224335765791516,0.9035418882825467,-0.45411913358724454,2.9027906651702766 -COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.2253402135151377,0.2627675885591969,-0.3204324581936353,2.7711128852239106 -CNC(=O)O/N=C(\SC)/C,1.2270782164510587,0.9267583523880014,0.21131887875826405,2.242837554143853 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.2275382656107006,1.6004820295651263,-0.18576578421114287,2.640842315432544 -ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.2331337601252212,4.7084979508104,, -ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,1.2331337601252212,2.8917394950235265,, -CSc1nnc(c(=O)n1N)C(C)(C)C,1.2331337601252212,1.1726371897097654,, -OC(=O)C(Cl)(Cl)C,1.2331337601252212,0.5808563566408473,, -Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.2351721084210225,1.9105187973125632,-0.39706654011756704,2.867410756959612 -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.2369006295795157,1.4237162949891773,-0.34360815506880926,2.817409414227841 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.239016085740768,1.276895587301321,0.05185907669410428,2.4261730947874316 -CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.2391189278047692,1.825126471112583,-0.14577381790694166,2.6240116735164802 -Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.2420360541748705,0.6942188487450178,-0.3071933433274503,2.7912654516771913 -CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.243429067419846,0.816844084565987,-0.09537757827182558,2.5822357131115177 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.2444681505420823,1.7008851163994632,-0.1413609236201665,2.6302972247043312 -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.2457141511444536,1.764850463526756,-0.09546471162788506,2.586893013916792 -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.2463456842218665,0.8442020296654076,-0.05626411682373389,2.548955485267467 -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.2478166968508593,0.6579046622102105,0.09430509609626991,2.4013282976054486 -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.2487588026137926,1.2544489954403404,-0.034485274594748816,2.532002879822334 -CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.2487980727183776,1.5306788154847526,0.19000237256269714,2.307593772874058 -Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.2536540744446472,1.0286081692924771,-0.17481747723189534,2.6821256261211897 -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.25547079431172,1.2827069197448362,-0.4988299447984901,3.0097715334219304 -N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.2556174261329063,1.8155357106530094,0.10009682029234068,2.411138031973472 -CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.2592451915300777,2.3796869305976593,-0.2133489498971577,2.731839332957313 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2604100124221256,1.070034717984175,-0.17057888056176007,2.691398905406011 -CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.2637591804950767,1.5453990229022387,0.21031685739788863,2.3172015035922646 -CCCN(C(=O)SCc1ccccc1)CCC,1.2649993591479411,2.03861687869583,0.10446543356683757,2.4255332847290445 -OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.265232336987282,0.19339272766191082,-0.09767077510879396,2.628135449083358 -CNC(=S)S,1.2654344542327192,1.3967148564744987,0.3020909695351426,2.2287779389302957 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.265806161606758,1.4554305260698461,-0.3122855597920742,2.84389788300559 -Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.2665445308345835,0.18978765094763042,-0.0967211502647054,2.629810211933872 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.2672842479079016,2.1221450940410347,-0.24679672006268105,2.781365215878484 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2679278894721195,2.170831362029858,-0.20377341003268512,2.739629188976924 -C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.268073873605092,1.2941362877160807,, -Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.2700642479820834,3.6948421712135144,-0.10319712112414292,2.6433256170883097 -N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.2703620204991066,1.1046327112266383,-0.5515262809478658,3.092250321946079 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.2719293621416867,1.7450328710979002,-0.10789336180289211,2.6517520860862653 -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.2761809935897597,1.112916569666931,-0.1647210287007741,2.717083015880293 -CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.2841460939467277,0.9654517529015312,-0.10048365078343124,2.6687758386768867 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2930324078549593,1.0174100489993485,-0.16818625460104553,2.754251070310964 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.2974561015139578,1.8226655444942998,-0.4757531752079498,3.0706653782358657 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2979981395312115,1.0730045445647032,-0.15051738392249892,2.746513662984922 -Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.2990597310179919,0.585645126657133,0.04399724525906801,2.554122216776916 -CNC(=O)Oc1cccc(c1)N=CN(C)C,1.3028537931325515,1.2479822997809782,-0.1282799963723733,2.733987582637476 -CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.3035350779518262,1.7295132231018862,0.5164622207317076,2.0906079351719447 -Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,1.3042272439105307,1.4927514860812132,0.1492476686636599,2.4592068191574015 -CN(C(=S)SSC(=S)N(C)C)C,1.3054682425270534,1.3202996191280358,0.17250673141626782,2.438429753637839 -CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.307119849075873,1.4910530201781254,-0.19683998085101018,2.8110796790027566 -CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,1.3079662184877947,1.8628991954208771,-0.08030389598637466,2.696236332961964 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.308217440737547,1.2174242750644266,-0.002863905163349667,2.619298786638444 -CNC(=O)ON=C(SC)C,1.3101610828007042,1.0595589658676712,-0.0012303268176054871,2.621552492419014 -O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.310550418998041,1.863247733673337,0.17580816272581345,2.4452926752702684 -CNC(=O)ON=CC(SC)(C)C,1.313523433392378,3.279352906359489,0.2924126691237363,2.3346341976610194 -[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.3138664186339946,1.5566118285721733,-0.2857382174003884,2.9134710546683777 -CON(C(=O)Nc1ccc(cc1)Br)C,1.3194571635701056,1.5797464954135645,0.13604624420992417,2.502868082930287 -COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.319787673199856,3.2319615946008633,-0.09120107789820442,2.7307764242979164 -CNC(=O)Oc1cc(C)c(c(c1)C)C,1.3219719829977477,1.286098038116031,-0.006178873589317568,2.650122839584813 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.3276450262820874,2.309954619710552,0.01050310082991257,2.644786951734262 -COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.3337522366760213,-0.04898530257071102,-0.2881808117698921,2.955685285121935 -CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.3343022162605402,0.5227050622218726,0.5623405369520988,2.106263895568982 -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.3374148519501756,0.3629004385826259,-0.15685472233776898,2.8316844262381204 -CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,1.339462509585812,1.4854920926979605,-0.39256582937526363,3.0714908485468877 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.3406614918652908,0.24986813023130466,0.12045569435355064,2.560867289377031 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,1.3437723607677727,2.119602942245447,-0.07950855449112981,2.767053276026675 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.3521424210858932,1.9272355789492495,0.27606799045461794,2.4282168517171687 -CN(C(=O)Nc1ccc(cc1)Cl)C,1.354109574177273,0.2011767757795997,-0.012350409651098682,2.7205695580056446 -O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.3574710957051355,1.187507779053734,0.10187729788227728,2.6130648935279934 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.361171042992204,2.016567677914724,-0.07850298624553464,2.8008450722299427 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.3698589049256278,0.7134465170165842,0.07258101921518212,2.6671367906360732 -N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,1.3700193296303318,0.40346887816639565,0.01872019982443418,2.7213184594362296 -CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,1.3752864462405248,0.6026162443427237,0.7437198451848923,2.006853047296157 -CNC(=O)ON=C(C(=O)N(C)C)SC,1.3757415317892723,1.6507613373118732,0.12957787608934646,2.6219051874891983 -Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,, -Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,, -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.3765347345021415,1.2716218656999372,-0.18983649303391958,2.9429059620382025 -CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.378317104438985,1.6042019938366077,-0.2202911986369478,2.976925407514918 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.3807307465535192,1.283689342200183,-0.22542976585288121,2.9868912589599197 -CN1CN(C)CSC1=S,1.3847712200322415,1.4859838195993507,0.3749058704380641,2.394636569626419 -CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.3908199546392155,1.2841971462426878,-0.1514096229997557,2.9330495322781864 -CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.390983011736706,2.3796869305976593,-0.1634523014271596,2.9454183249005714 -Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.3952765435547008,2.4811177240761255,0.40122684098617634,2.3893262461232254 -Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.3969232737280444,1.0357262236334814,-0.20067673723262103,2.99452328468871 -Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.4017184344596838,1.5590909179347823,-0.023052263001102524,2.82648913192047 -O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.4058576229173794,1.598814644976232,-0.2774714703147596,3.089186716149518 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.406832520959524,1.411773125869789,-0.012058070334355353,2.8257231122534034 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4093360539553053,1.6922125433461526,-0.1401202149895613,2.958792322900172 -CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.4183604912809387,1.2735988378970775,0.03135200050551634,2.805368982056361 -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.423792471884106,3.8661251994963206,-0.20932008494827592,3.056905028716488 -CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.4248676765052706,1.0653500770992892,0.02242347749934992,2.8273118755111915 -N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.4288715538103522,0.2957207588154646,0.003201100058004558,2.8545420075627 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.4321518451401627,1.7998885403761986,0.3857802001529289,2.4785234901273965 -Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.4372850895282194,1.896880746454286,0.012118882604006842,2.862451296452432 -CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.4394272679209885,1.3926307718235211,-0.15212099774120147,3.0309755335831783 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.439796927393585,0.8165675546114508,0.06277128174998481,2.816822573037185 -N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.4428995681989294,1.8250684064715574,0.0885508616125934,2.7972482747852654 -Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.4432588933925101,1.7796314025521536,0.2764114870549115,2.6101062997301088 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.4450752062531877,2.849366346253572,-0.2565220319638086,3.146672444470184 -CCSC(=O)N(CC(C)C)CC(C)C,1.4497869026766137,0.33720440522271905,0.2937014028245857,2.6058724025286417 -CSCC(=NOC(=O)NC)C(C)(C)C,1.4497907620936532,1.5609358621389502,0.24856103214001557,2.651020492047291 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.4539785647314944,2.1159129945213895,0.34219295587790555,2.5657641735850834 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.4591611007006464,2.0557292560677216,0.04791839011530885,2.8704038112859838 -Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.462024417341419,1.820333331309502,0.030722954762538723,2.893325879920299 -COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.463249138493651,0.9758017677931314,0.582010613991712,2.34448766299559 -N#Cc1cc(Br)c(c(c1)Br)O,1.463581945016481,1.5392524581558031,0.262964449783853,2.664199440249109 -OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4642868108532394,1.550259406220714,-0.17065325198977144,3.0992268736962503 -Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.4687426915399937,1.1201303088977508,0.17977026050737965,2.7577151225726078 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