diff options
Diffstat (limited to 'data/training_log10-cv-2.csv')
| -rw-r--r-- | data/training_log10-cv-2.csv | 694 |
1 files changed, 58 insertions, 636 deletions
diff --git a/data/training_log10-cv-2.csv b/data/training_log10-cv-2.csv index 762d56d..7c3e56a 100644 --- a/data/training_log10-cv-2.csv +++ b/data/training_log10-cv-2.csv @@ -1,637 +1,59 @@ 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,-1.090612093921752,-0.1491266997426143,-2.7259581958728054,0.5447340080293015 -OCC(CCl)O,-0.98594948976571,1.28425735093239,-2.1301949317444686,0.1582959522130487 -OCC(CO)O,-0.9161670722533277,-1.8735472827377653,-2.0234834426799413,0.19114929817328563 -CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,-0.7580286776209878,0.47171335503894035,-1.3495761408331686,-0.16648121440880703 -NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.6584111295790915,0.5145909236774223,-1.834673887762718,0.5178516286045349 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-CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.047967734859643,1.147770930510307,-0.3395908552246376,2.4355263249439236 -C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.049577671952051,1.6960699357246314,-0.5375936727681441,2.6367490166722463 -COC(=O)Nc1nc2c([nH]1)cccc2,1.0513476851394212,0.14495892528589976,-0.6514786625391569,2.7541740328179993 -COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,1.0518001715620073,0.9231048061339493,-0.5145106068455345,2.618110949969549 -CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.0535276608242692,1.4631725933182014,0.063737667979203,2.0433176536693356 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,1.0548238545277262,1.5913361259361893,-0.23276456792743905,2.3424122769828912 -COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.0559897190367777,3.2319615946008633,-0.2921093702011668,2.4040888082747225 -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.0581470531474968,0.4823578716048226,0.07566381638517239,2.040630289909821 -CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.0601573291332074,1.3858391057784551,0.39694272452111423,1.7233719337453004 -CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,1.0603925764603748,1.5359130396208096,0.1249776602018342,1.9958074927189153 -Cc1cc(C)nc(n1)Nc1ccccc1,1.0609388806417943,-0.04497070529276922,-0.3110637639838021,2.432941525267391 -CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,1.0614722062656086,1.8152234217491505,-0.05301912948640908,2.175963542017626 -O=C(Nc1cnns1)Nc1ccccc1,1.0627984172560485,0.8657910070679165,-0.20267055817118318,2.32826739268328 -CC(c1ccccc1)C,1.0648377612910431,-0.5123601234558565,-0.3401464974378061,2.469822020019892 -NC1CCCCC1,1.0651969476684602,0.2237441581268812,-1.244176638472607,3.3745705338095275 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.0688096727326952,1.9272355789492495,-0.10103535572499434,2.238654701190385 -NC(=O)c1c(Cl)cccc1Cl,1.076259759958276,1.0332999123599014,-0.5465420071222475,2.6990615270387996 -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,1.0800204863836844,0.8012879425395989,-0.5810886505291717,2.7411296232965405 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.0812453927275583,0.8215974362153047,-0.5481064986660888,2.7105972841212056 -NC(=O)c1cnccn1,1.0875333572280852,-0.806776718728446,0.2240347350676487,1.9510319793885218 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.0878260164575133,1.4662426584017179,-0.3132594771680437,2.4889115100830703 -CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.0883259991096759,1.2580215857840296,-0.23443128012118186,2.4110832783405334 -Cc1cc(N)c(cc1C)C,1.0896344270143985,0.3316606839304537,-0.22882044252325762,2.4080892965520544 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.0903763631169163,1.3989182722159768,0.044393218490279995,2.1363595077435527 -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,1.0942097181216242,1.6343809977454966,-0.4567606443707142,2.6451800806139625 -COP(=O)(SC)N,1.0968340181230818,2.687209307853558,, -Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.0981250393299395,1.4947007586050614,0.2631137677160943,1.9331363109437847 -[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.0999653645308936,1.0114633380715627,0.16673459137123403,2.033196137690553 -S=c1sc2c([nH]1)cccc2,1.1011754320056775,-0.6516946592276465,-0.2888139170797708,2.4911647810911255 -CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.1049913647193859,0.835290336460121,-0.32606438633507584,2.5360471157738473 -Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.1058382435691891,1.1201303088977508,-0.1589975748290693,2.3706740619674473 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.1071103283838504,0.5864152712755908,0.5721823568284763,1.6420382999392245 -CCN(C(=O)SCC)C1CCCCC1,1.109478604373588,1.8560488835760365,-0.30122101817599733,2.520178226923173 -Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,1.1097649278084196,1.031367642488918,-0.4124552911221169,2.6319851467389563 -S=C1NCCN1,1.111124732181761,2.611330536023378,-0.9672411355924908,3.189490599956013 -C1CCN2C(C1)C1CCCCN1CC2,1.1120378490807161,2.528856738159874,-0.5759223028584537,2.799998001019886 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.1196655422265571,1.5947226210669956,-0.29857681284708915,2.5379078973002036 -N#Cc1c(N)nc(nc1N)NC1CC1,1.1199362062076146,0.9368168120324242,0.06418738880468666,2.1756850236105425 -OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,1.1211015242074667,0.8694411001359859,-0.39519008642399256,2.637393134838926 -CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.1212712064358414,-0.2269863455252203,-0.47747280655680546,2.7200152194284883 -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.123493724936455,1.0248666645919495,-0.3516373806438011,2.598624830516711 -CNC(=O)Oc1ccccc1OC(C)C,1.1258021554773445,0.6305406884193396,-0.3689607801108772,2.6205650910655662 -O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.1291534702085815,1.2728492955894033,0.07676786212001407,2.181539078297149 -ClCC=CCl,1.1295604962695454,1.3376388791974851,, -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.1373114529576518,1.2827069197448362,-0.48924101405413256,2.7638639199694364 -OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.1384547016070405,1.4266525603430633,-0.4914134956245384,2.7683228988386195 -CC(OC(=O)Nc1cccc(c1)Cl)C,1.1425657126360513,-0.36925297501043064,-0.2309786249085839,2.5161100501806866 -OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.1449715478141498,1.4073569873961393,-0.2727715606926162,2.5627146563209156 -c1scc(n1)c1nc2c([nH]1)cccc2,1.146841244316629,0.8266097485348047,-0.35052336146955865,2.6442058501028165 -CCSC(=O)N1CCCCCC1,1.149828781729871,1.5367491723403042,0.04586997442581464,2.2537875890339274 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.1499922774383042,0.8165675546114508,-0.4028570878638842,2.7028416427404927 -Nc1nc(NC2CC2)nc(n1)N,1.150499598187978,0.535979488431033,0.25807545117610275,2.042923745199853 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.1525040373347022,1.2121139742688225,-0.3087977297582716,2.6138058044276757 -CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.1566256406359967,1.4025399993727952,-0.015463594878436737,2.32871487615043 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.1579214687958344,1.5497336697290072,-0.032699515633714205,2.3485424532253827 -Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.1587030772399,1.4555533513757934,-0.19706539664434275,2.514471551124143 -N#Cc1c(Cl)cccc1Cl,1.1590746726764332,1.7840159290380728,-0.479014497540571,2.797163842893437 -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.1611365889988916,1.9104702234118585,0.14601720565303822,2.176255972344745 -Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,1.1652037918065146,0.8145428425980741,-0.17585036823704292,2.5062579518500723 -CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.1680030128116712,1.2473140302104877,-0.3545725318673536,2.6905785574906957 -CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.1694227311475258,1.4674749278877894,0.4797315657206237,1.8591138965744278 -CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.1699415290582256,1.9613055593086137,-0.2785790481632875,2.618462106279739 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.1742522299422664,0.3390107151296022,-0.11974676674519569,2.4682512266297287 -O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.1750853243746542,1.5695540488911521,0.2685336117689502,2.081637036980358 -[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.178092915987416,1.1772175409292547,-0.5357601327926316,2.891945964767464 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.182270000356782,2.170831362029858,-0.3079266338474935,2.672466634561058 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.1837590577210841,0.926061809364747,-0.049395644537022276,2.416913759979191 -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.1862239721373962,0.3629004385826259,-0.3469706251796112,2.7194185694544037 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.1876105808696855,0.446231021019864,-0.0860122831653567,2.4612334449047277 -CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.1883787790114175,1.7295132231018862,0.3274852468030235,2.0492723112198115 -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.1913359965927135,0.6903704997330997,-0.2215484113009134,2.60422040448634 -Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,1.1925338315455265,1.4927514860812132,0.093763887755824,2.291303775335229 -ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.1956967514353123,-0.24142195171199538,-0.24001842265657936,2.631411925527204 -OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.1959491138303604,1.3763449924968219,-0.08929542931086343,2.481193656971584 -N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,1.196616930845954,0.7471227074362395,-0.4821993983109685,2.8754332600028762 -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.1973105923826357,0.6579046622102105,0.2611931068384261,2.1334280779268453 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.1996878645378575,1.0360328271872385,-0.2008113196214607,2.6001870486971757 -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.2018109818557887,1.182467683028378,-0.21367642926959807,2.6172983929811755 -CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.2036951031644292,1.825126471112583,-0.2140450396287794,2.6214352459576378 -Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.2050983069672379,1.9105187973125632,-0.3628680734649359,2.773064687399412 -CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,1.2084700861605158,2.003948257998995,-0.1249082570988207,2.5418484294198525 -Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,1.2092335284372484,2.083735603129189,-0.2895185023502507,2.7079855592247473 -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.210111925270067,1.549581519063189,-0.04025110501230422,2.460474955552438 -CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.2101366039734478,0.22438227140350767,-0.3259770183029749,2.7462502262498703 -CNC(=O)Oc1cc(C)cc(c1C)C,1.2125576293160598,0.5137821153320272,-0.047463547307391885,2.4725788059395115 -Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.2178556997081242,3.6948421712135144,-0.1720661868294362,2.6077775862456845 -CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2200445546403869,2.170818490231342,0.03296320234570338,2.4071259069350703 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.2211474658262813,1.7450328710979002,-0.2579482335536498,2.7002431652062127 -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.2220930868004316,1.4237162949891773,-0.29583279976636634,2.7400189733672295 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.2225664369027534,1.276895587301321,-0.00737685971937041,2.4525097335248773 -CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.2228867887992274,1.4462747066967268,-0.2398274236575686,2.6856010012560234 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.2242178827844397,2.1221450940410347,-0.23585396997146346,2.684289735540343 -CNC(=S)S,1.2243739113012517,1.3967148564744987,0.3795652005582848,2.0691826220442184 -CON(C(=O)Nc1ccc(cc1)Cl)C,1.2261746112932317,2.0307005985741227,-0.19174098246989257,2.644090205056356 -CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.2292849776664445,1.4910530201781254,-0.06474955995167497,2.523319515284564 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2301089882410563,1.0730045445647032,-0.24584539084505885,2.7060633673271717 -CNC(=O)Oc1cccc(c1)N=CN(C)C,1.2315554063718854,1.2479822997809782,-0.20182020324842154,2.6649310159921926 -OC(=O)C(Oc1cccc(c1)Cl)C,1.2316144286133541,0.30236968685337956,-0.15703250111680478,2.6202613583435133 -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.2358493151139525,0.7637598179628551,-0.0899743742411605,2.5616730044690654 -OC(=O)COc1ccc(cc1Cl)Cl,1.2376514942895882,0.5520671344078197,-0.1766497255190269,2.6519527140982033 -CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.2397721876018748,1.2735988378970775,-0.17583120010089348,2.6553755753046433 -CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,1.2405055251752715,1.4183119750954112,-0.18899922960354076,2.6700102799540835 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-CON(C(=O)Nc1ccc(cc1)Br)C,1.2501065065454704,1.5797464954135645,0.005367313346094527,2.4948456997448463 -C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,1.2507614646176972,0.780075086811172,-0.10022861699391172,2.6017515462293064 -Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.2512542162873255,0.18978765094763042,-0.210440243002451,2.7129486755771017 -Clc1ccc(cc1)Cl,1.2524107452830768,-0.3098004456017336,-0.1302475263117011,2.6350690168778548 -CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.257068529722279,1.5453990229022387,0.19251777336125953,2.3216192860832985 -OC(=O)C(Oc1ccc(cc1C)Cl)C,1.2573792739944059,1.5913530743442346,-0.3069650031919966,2.821723551180808 -COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.2583255192256573,1.0796261914480385,-0.1716638522859668,2.6883148907372814 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.2616761902155844,2.138294674164148,0.1799317981848485,2.3434205822463205 -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.2639089440298834,1.112916569666931,-0.15542757769954907,2.683245465759316 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2668597919363698,1.070034717984175,-0.16166711843562687,2.695386702308366 -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.267562081639014,0.8442020296654076,-0.04024899117198788,2.5753731544500162 -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.268736682802361,1.341365706712129,-0.06425231776376172,2.6017256833684836 -CNC(=O)ON=C(SC)C,1.2729760555719785,1.0595589658676712,-0.014775320164808203,2.560727431308765 -Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.2774830361013876,2.4811177240761255,0.285460248641229,2.269505823561546 -OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.279375605515216,0.19339272766191082,0.02638475907691218,2.5323664519535196 -N#Cc1cc(Br)c(c(c1)Br)O,1.279730310943273,1.5392524581558031,0.17187197544207744,2.3875886464444687 -CNC(=O)Oc1cc(C)c(c(c1)C)C,1.284905480222774,1.286098038116031,0.002511427677394318,2.5672995327681534 -Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.2971906598872025,1.0357262236334814,-0.38737064021386813,2.981751959988273 -CCOP(=O)(N1CCSC1=O)SC(CC)C,1.2977871615900831,2.8725388374884626,-0.7428981266058745,3.3384724497860407 -CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.2979237341565222,2.3796869305976593,-0.27636711105099576,2.87221457936404 -N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,1.3001896216802618,0.40346887816639565,0.04703098890249047,2.553348254458033 -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.3020026872871464,1.2544489954403404,-0.22963431485566121,2.833639689429954 -Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.3038547141285806,0.585645126657133,0.0291969606119451,2.578512467645216 -CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,1.3041956554236662,1.8628991954208771,-0.06827999216987402,2.6766713030172067 -CN(C(=S)SSC(=S)N(C)C)C,1.3055122733945748,1.3202996191280358,0.08564447982897327,2.5253800669601763 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.3057822225679632,1.4554305260698461,-0.20703182581423762,2.818596270950164 -Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.3091056104613312,2.0392344018800066,-0.07457490210835926,2.6927861230310217 -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,1.3108188261519846,2.1661965219008414,-0.14064192352970073,2.76227957583367 -CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,1.311000098211617,0.30713546264273256,0.3942640500983814,2.227736146324853 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.3136055686317203,1.411773125869789,0.05515351496274934,2.572057622300691 -COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.3247423687163171,-0.04898530257071102,-0.40786215470294285,3.057346892135577 -O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.3266222462051287,1.598814644976232,-0.26125686741320675,2.914501359823464 -CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.3272068016329368,0.816844084565987,-0.18533686442012143,2.8397504676859953 -CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.3293345884727443,1.6042019938366077,-0.25536426442964655,2.9140334413751354 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3303737310955674,1.6922125433461526,-0.11950330162247025,2.780250763813605 -CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.332579729158456,0.9654517529015312,-0.08995133031371316,2.755110788630625 -O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.33412818592467,1.3829378013271083,0.7684404926237681,1.8998158792255722 -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,1.337839629033254,1.4854920926979605,-0.5036566895624386,3.1793359476289464 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.3389303216908468,1.7008851163994632,-0.2807708982053594,2.958631541587053 -CCNc1nc(NC(C)C)nc(n1)Cl,1.339896367421524,1.1473611962004826,0.041058092892822806,2.6387346419502253 -COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.3406963301318473,0.2627675885591969,-0.09211586567532559,2.77350852593902 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.341254584569426,2.309954619710552,0.08549195669835341,2.597017212440498 -Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.3429896706063247,1.0286081692924771,-0.016833824830243316,2.7028131660428927 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.344709636999951,2.1159129945213895,0.17612688118638586,2.513292392813516 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.3461592369437447,1.2174242750644266,0.1026654967577667,2.589652977129723 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.3474587369411974,2.016567677914724,0.10067541810135627,2.594242055781039 -CNC(=O)ON=CC(SC)(C)C,1.3511531780788772,3.279352906359489,0.5222278199603816,2.1800785361973727 -CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.3541503409309252,1.2841971462426878,-0.1637002544687003,2.8720009363305508 -O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.354366394641084,1.187507779053734,0.13299099112080226,2.5757417981613657 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.3654170874286355,0.7134465170165842,0.01748717693962276,2.7133469979176486 -CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.3659660152115365,1.0653500770992892,-0.4427877551563608,3.174719785579434 -N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.3671372426839625,1.8250684064715574,0.23231941164475556,2.5019550737231695 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.3675808644870038,2.3457079184197034,0.08612202660606139,2.649039702367946 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.3721430389887563,1.7998885403761986,0.28909086996308053,2.455195208014432 -CN(C(=O)Nc1ccc(cc1)Cl)C,1.3723177408454506,0.2011767757795997,-0.07628386278310706,2.8209193444740084 -Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.3728666551633646,1.7796314025521536,0.11032687518565987,2.6354064351410695 -Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,, -Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,, -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.3777853773759157,1.2716218656999372,-0.18914268852410787,2.944713443275939 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,1.3784698148473922,2.2516879065790425,-0.10267389124831383,2.859613520943098 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.378688216907519,0.24986813023130466,0.12955178390572275,2.627824649909315 -N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.3793920861338582,0.2957207588154646,-0.11294320426262705,2.8717273765303437 -O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.3821430209550167,1.863247733673337,0.3842195280768892,2.3800665138331443 -CNC(=O)ON=C(C(=O)N(C)C)SC,1.3848319810700191,1.6507613373118732,0.0846193007635434,2.685044661376495 -FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.39193683890425,1.9951629390616903,0.12073659439985596,2.663137083408644 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