pls models, sim 0.5, no weighted average

29 files changed, 326 insertions, 2158 deletions

diff --git a/Makefile b/Makefile
index 574325e..595d734 100644
--- a/Makefile
+++ b/Makefile
@@ -27,7 +27,7 @@ figures/dataset-variability.pdf: data/mazzatorta_log10.csv data/swiss_log10.csv
 figures/crossvalidation.pdf: $(crossvalidations)
 	scripts/crossvalidation-plots.R
 
-figures/test-prediction.pdf: data/training-test-predictions.csv data/median-correlation.csv
+figures/test-prediction.pdf: data/predictions-measurements.csv
 	scripts/test-prediction-plot.R
 
 figures/test-correlation.pdf: data/training-test-predictions.csv data/median-correlation.csv
@@ -35,6 +35,9 @@ figures/test-correlation.pdf: data/training-test-predictions.csv data/median-cor
 
 # Validations
 
+data/predictions-measurements.csv: data/training-test-predictions.csv data/test_log10.csv
+	scripts/test-prediction.rb
+
 data/misclassifications.csv: data/training-test-predictions.csv
 	scripts/misclassifications.rb
 
@@ -95,4 +98,4 @@ data/swiss.csv: data/NOAEL-LOAEL_SMILES_rat_chron.csv
 clean:
 	rm figures/*pdf
 	cd data && rm `ls -I "*LOAEL*" -I "*functional*" -I "*SMARTS*"`
-	mongo development --eval "db.dropDatabase()"
+	mongo production --eval "db.dropDatabase()"
diff --git a/data/predictions-measurements.csv b/data/predictions-measurements.csv
new file mode 100644
index 0000000..9c6bede
--- /dev/null
+++ b/data/predictions-measurements.csv
@@ -0,0 +1,90 @@
+SMILES,LOAEL,Origin
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.6440145091827779,Prediction
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.27691392283721084,Measurement
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.08729219715294,Prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.18340080321223973,Measurement
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5057897307706736,Measurement
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9936908951508763,Prediction
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.36853593732630685,Measurement
+OC(=O)COc1ccc(cc1Cl)Cl,1.2903965824234715,Prediction
+OC(=O)COc1ccc(cc1Cl)Cl,0.46940334082401963,Measurement
+OC(=O)COc1ccc(cc1Cl)Cl,0.5520671344078197,Measurement
+OC(=O)COc1ccc(cc1Cl)Cl,1.6454882002557272,Measurement
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6614835102658171,Prediction
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.5921334169692242,Measurement
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6055658314011255,Measurement
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7320074096344176,Measurement
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7542899704547085,Measurement
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.8402417574704084,Prediction
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.26004020676066664,Measurement
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,1.1269178314119968,Measurement
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.8387439163561423,Prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6781324193692118,Measurement
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7200594271604471,Measurement
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.4738604918495701,Prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.7443416268287478,Measurement
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.9204208330298691,Measurement
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.2881028599130595,Prediction
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8340734503909036,Measurement
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9562841419387937,Measurement
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.571082862420873,Prediction
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.8935371162038789,Measurement
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.1945535170115598,Measurement
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.1647860825776641,Prediction
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.8088844776196935,Measurement
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.4169486617141684,Measurement
+CCNc1nc(NC(C)C)nc(n1)Cl,1.158750561362179,Prediction
+CCNc1nc(NC(C)C)nc(n1)Cl,0.9358790941703782,Measurement
+CCNc1nc(NC(C)C)nc(n1)Cl,0.9609032895585495,Measurement
+CCNc1nc(NC(C)C)nc(n1)Cl,1.3338191028424158,Measurement
+CCNc1nc(NC(C)C)nc(n1)Cl,1.8424525744221922,Measurement
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.9775960252398304,Prediction
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1362846674663016,Measurement
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.2068664410308745,Measurement
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6696281692176134,Prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.155665748672126,Measurement
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.2525804230510118,Measurement
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.7084151495523532,Prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.1454085716982032,Measurement
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,Measurement
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2544333907376006,Measurement
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.6704801123412765,Prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.225205758260884,Measurement
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5174704176880593,Prediction
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.3306180266382941,Measurement
+COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2548939653344497,Measurement
+COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2848577466043891,Measurement
+COCN(c1c(CC)cccc1CC)C(=O)CCl,2.033046777818888,Measurement
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.6588453197521718,Prediction
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.9432475594325607,Measurement
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.9432475594325607,Measurement
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.1173489675704753,Prediction
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.2798406965940432,Measurement
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.354479485094126,Measurement
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5408639423123824,Measurement
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.558603397145632,Measurement
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.7627076624325413,Measurement
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.8596176754405975,Measurement
+CON(C(=O)Nc1ccc(cc1)Br)C,1.8538504780796292,Prediction
+CON(C(=O)Nc1ccc(cc1)Br)C,1.3165566912097522,Measurement
+CON(C(=O)Nc1ccc(cc1)Br)C,1.8429362996173768,Measurement
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.071108200096774,Prediction
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.3954067884187704,Measurement
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5892227666227903,Measurement
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.600222475511201,Measurement
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.6472195324286747,Measurement
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.9059788494124326,Prediction
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.9015293343493707,Measurement
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6004820295651263,Measurement
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.9984393473574271,Measurement
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.397894682807939,Prediction
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3811468505131965,Measurement
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,2.0032782361791086,Measurement
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.3629249579291256,Prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.971062922929322,Measurement
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.3055264253989747,Measurement
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.238495980111839,Prediction
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.2838380008263486,Measurement
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.3295964190287313,Measurement
+CCSCSP(=S)(OCC)OCC,3.063482062180425,Prediction
+CCSCSP(=S)(OCC)OCC,3.211485180279816,Measurement
diff --git a/data/training-test-predictions.csv b/data/training-test-predictions.csv
index 286af74..4a54539 100644
--- a/data/training-test-predictions.csv
+++ b/data/training-test-predictions.csv
@@ -1,151 +1,27 @@
 SMILES,LOAEL_measured_median,LOAEL_predicted,Error,Dataset
-OC(=O)CNCP(=O)(O)O,-0.745051357794347,0.15438269350276548,0.8994340512971124,test-prediction
-Oc1ccccc1c1ccccc1,-0.4941128329258674,-0.06947211940849923,0.42464071351736815,test-prediction
-CC(OC(=O)Nc1cccc(c1)Cl)C,-0.36925297501043064,1.1530732651927855,1.522326240203216,test-prediction
-OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,-0.2923668466362255,0.9785967480578445,1.27096359469407,test-prediction
-CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,-0.20016624636310748,0.236516975197276,0.43668322156038347,test-prediction
-COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.04743064015554219,0.3813277364013723,0.4287583765569145,test-prediction
-ClCCP(=O)(O)O,0.01317015194810528,-0.4238193903646712,0.4369895423127765,test-prediction
-O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.014905998457995392,0.6868164766138295,0.6719104781558342,test-prediction
-OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.08181233864107436,0.16431986928343678,0.08250753064236242,test-prediction
-COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.10690988899790645,0.45322047684016237,0.34631058784225593,test-prediction
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.1399076639183564,1.0873332541072178,0.9474255901888614,test-prediction
-COC(=O)Nc1nc2c([nH]1)cccc2,0.14495892528589976,1.2087258028118624,1.0637668775259626,test-prediction
-CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.1903762584868273,0.943228211385862,0.7528519528990347,test-prediction
-O=Cc1ccco1,0.2045023300575414,-1.8735472827377653,2.0780496127953065,test-prediction
-COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.27691392283721084,0.703417389222463,0.42650346638525216,test-prediction
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.3241850105488455,1.6401875148485898,1.3160025042997443,test-prediction
-CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.3305121940113845,0.30818110657405196,0.02233108743733253,test-prediction
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.34459526699145665,0.5596968237563603,0.21510155676490367,test-prediction
-N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.3475367308737387,0.6857109367844831,0.33817420591074443,test-prediction
-CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.3629004385826259,1.1217977592664181,0.7588973206837922,test-prediction
-CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.36853593732630685,1.0439355516096207,0.6753996142833139,test-prediction
-ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.4823578716048226,1.0820341819196069,0.5996763103147843,test-prediction
-CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.49322784366936995,-0.2897752549055544,0.7830030985749243,test-prediction
-CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.5124727267156218,0.5304133888983616,0.01794066218273982,test-prediction
-CNC(=O)Oc1cccc2c1cccc2,0.5255214895917043,0.8254009748878012,0.29987948529609687,test-prediction
-Nc1nc(NC2CC2)nc(n1)N,0.535979488431033,0.9686070500588264,0.43262756162779337,test-prediction
-OC(=O)COc1ccc(cc1Cl)Cl,0.5520671344078197,1.2416479444313355,0.6895808100235158,test-prediction
-Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.5864152712755908,1.1407581033192413,0.5543428320436505,test-prediction
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.5918350597992886,2.171810153139391,1.5799750933401024,test-prediction
-CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.5949156754237579,0.3674566336355104,0.2274590417882475,test-prediction
-CNC(=O)Oc1ccccc1OC(C)C,0.6305406884193396,1.5820363936965467,0.9514957052772071,test-prediction
-CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.6335399283045177,0.5753552036362214,0.05818472466829627,test-prediction
-CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.6579046622102105,1.21665358817366,0.5587489259634495,test-prediction
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6687866205177715,0.6493176831598555,0.019468937357915994,test-prediction
-COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.6716023589026847,0.1854507902361329,0.48615156866655185,test-prediction
-Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.6903704997330997,1.013175505224688,0.3228050054915883,test-prediction
-ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6934790190863317,0.6543538626604434,0.03912515642588832,test-prediction
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6990959232648295,0.7008246152489628,0.0017286919841332793,test-prediction
-O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.7134465170165842,1.0878910836538314,0.3744445666372471,test-prediction
-Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.7618534935689649,1.5556807007468842,0.7938272071779193,test-prediction
-CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.7637598179628551,1.278533326602421,0.514773508639566,test-prediction
-c1ccc(cc1)Nc1ccccc1,0.7838147697594608,0.2837974303929969,0.500017339366464,test-prediction
-Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.8012879425395989,0.6916524121675287,0.10963553037207019,test-prediction
-CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.8165675546114508,1.1443840163643506,0.3278164617528998,test-prediction
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.8215974362153047,0.9725150158288198,0.15091757961351515,test-prediction
-Cc1cccc2c1n1cnnc1s2,0.8238389774355175,0.6853394747624296,0.13849950267308786,test-prediction
-CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.8244012204816238,0.265724322686898,0.5586768977947258,test-prediction
-c1scc(n1)c1nc2c([nH]1)cccc2,0.8266097485348047,1.1128365722588884,0.2862268237240837,test-prediction
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.8323812299293085,1.5562073001914274,0.7238260702621189,test-prediction
-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.8442020296654076,1.2612976018500712,0.41709557218466364,test-prediction
-CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.8640764377019816,0.312925121929004,0.5511513157729776,test-prediction
-C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8800878398672254,0.913496952598439,0.03340911273121361,test-prediction
-CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.8929820522371902,0.6976116825818255,0.1953703696553647,test-prediction
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8951787961648487,1.0241080125542377,0.12892921638938892,test-prediction
-COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.9198156615350678,0.5864494494660862,0.33336621206898154,test-prediction
-COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.9526861841846117,0.6516562504982248,0.30102993368638686,test-prediction
-Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.0174100489993485,1.33795747901944,0.32054743002009145,test-prediction
-O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.0248666645919495,1.138914120432807,0.11404745584085751,test-prediction
-N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0360328271872385,1.2082998171907204,0.1722669900034819,test-prediction
-CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.0375833065542488,0.9658097048002399,0.07177360175400893,test-prediction
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.0440453166077193,0.8994326122848464,0.14461270432287288,test-prediction
-O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.070034717984175,1.2575268885189943,0.18749217053481937,test-prediction
-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0730045445647032,1.2820717087308888,0.20906716416618565,test-prediction
-OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.112916569666931,1.2722676586264798,0.15935108895954886,test-prediction
-OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,1.130222820427892,0.8241705604257625,0.3060522600021294,test-prediction
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.1310207139253916,0.9841411449098482,0.14687956901554344,test-prediction
-CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.1449627881453102,1.6432424060748672,0.498279617929557,test-prediction
-CCNc1nc(NC(C)C)nc(n1)Cl,1.1473611962004826,1.0556089057967415,0.09175229040374111,test-prediction
-CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.147770930510307,1.0303932341643216,0.11737769634598538,test-prediction
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.16083631708535,1.0775135111845608,0.08332280590078911,test-prediction
-CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1649961134920308,1.1077009049615243,0.057295208530506514,test-prediction
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1715755542485882,1.0217837902976892,0.149791763950899,test-prediction
-CSc1nnc(c(=O)n1N)C(C)(C)C,1.1726371897097654,-1.8735472827377653,3.0461844724475307,test-prediction
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1745924772260374,1.0724123752376615,0.1021801019883759,test-prediction
-O=C(C1=C(C)OCCS1)Nc1ccccc1,1.1761497473981843,0.7478164262737191,0.4283333211244652,test-prediction
-CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.182467683028378,1.249914339767283,0.06744665673890493,test-prediction
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.204123085861569,0.7864702288263887,0.4176528570351803,test-prediction
-Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.2121139742688225,0.9820781435045899,0.23003583076423262,test-prediction
-CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2174242750644266,1.096618877218992,0.12080539784543465,test-prediction
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,1.8766268972456839,0.6554941429906025,test-prediction
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.225205758260884,1.6797958549878218,0.45459009672693784,test-prediction
-O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.2544489954403404,1.3006467527522214,0.04619775731188103,test-prediction
-CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,1.2578957329638771,0.6463840565739597,0.6115116763899174,test-prediction
-COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2698758559694194,0.514480835809533,0.7553950201598865,test-prediction
-C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.2716218656999372,1.3434209323845503,0.07179906668461311,test-prediction
-CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.2827069197448362,1.13368748425637,0.1490194354884662,test-prediction
-CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.283689342200183,1.5236637861191598,0.23997444391897682,test-prediction
-COP(=O)(NC(=O)C)SC,1.2918419668114822,2.4180798642562955,1.1262378974448133,test-prediction
-CN(C(=S)SSC(=S)N(C)C)C,1.3202996191280358,1.2718291330278837,0.048470486100152144,test-prediction
-O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.345446042594121,1.0300471018332282,0.3153989407608928,test-prediction
-OC(=O)COc1ccc(cc1C)Cl,1.3619681642499644,0.9759314070245804,0.386036757225384,test-prediction
-CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.386909067965439,1.4061963092774825,0.019287241312043513,test-prediction
-CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.411773125869789,1.3113128340505698,0.10046029181921923,test-prediction
-Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.4237162949891773,1.2131154591613267,0.2106008358278506,test-prediction
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.4432475594325607,0.7184758109657587,0.7247717484668019,test-prediction
-CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.4554305260698461,1.2130848119724722,0.24234571409737393,test-prediction
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.4662426584017179,1.1434836617588926,0.32275899664282526,test-prediction
-CN1CN(C)CSC1=S,1.4859838195993507,1.3901258275329742,0.09585799206637646,test-prediction
-CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,1.5359130396208096,1.0349834210607576,0.500929618560052,test-prediction
-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.5468761176844468,0.9262402303982334,0.6206358872862133,test-prediction
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5497336697290072,1.2134815145425233,0.3362521551864839,test-prediction
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,1.5534473004973242,0.93495236632003,0.6184949341772942,test-prediction
-CON(C(=O)Nc1ccc(cc1)Br)C,1.5797464954135645,1.2975490068306146,0.2821974885829499,test-prediction
-N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,1.5826913481762692,0.4051251678779314,1.1775661802983377,test-prediction
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5893745854018753,1.0301260002061015,0.5592485851957738,test-prediction
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5947226210669956,1.1490720019645242,0.4456506191024714,test-prediction
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6004820295651263,1.239150635896104,0.36133139366902234,test-prediction
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.6308806632155042,1.3064822087868138,0.3243984544286904,test-prediction
-COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,1.6343809977454966,1.1190616977056325,0.5153193000398641,test-prediction
-CNC(=O)ON=C(C(=O)N(C)C)SC,1.6507613373118732,1.3656995348664795,0.2850618024453937,test-prediction
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.6922125433461526,1.3692515028880472,0.32296104045810536,test-prediction
-CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.7008851163994632,1.2927161434173327,0.4081689729821305,test-prediction
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.723342922261923,1.9630008199986564,0.2396578977367334,test-prediction
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,1.730499539157225,2.413653746290951,0.6831542071337258,test-prediction
-CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.7450328710979002,1.267562317505851,0.47747055359204915,test-prediction
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.750413334955077,-0.20809368117856056,1.9585070161336375,test-prediction
-BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.764850463526756,1.2569675337736546,0.5078829297531013,test-prediction
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.7666484723467257,1.8346704321979093,0.06802195985118353,test-prediction
-N#Cc1c(Cl)cccc1Cl,1.7840159290380728,1.1529916689243072,0.6310242601137657,test-prediction
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.7843888703871507,1.9216496432112975,0.13726077282414684,test-prediction
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.7998885403761986,1.4308682416349938,0.3690202987412048,test-prediction
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.8226655444942998,1.2661689762311037,0.5564965682631962,test-prediction
-CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.9104702234118585,0.9555087468290272,0.9549614765828313,test-prediction
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.910554141726166,3.4336774615265644,1.5231233198003984,test-prediction
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,1.9296681814287735,2.5070559766231733,0.5773877951943998,test-prediction
-CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.9613055593086137,1.0494214464090237,0.91188411289959,test-prediction
-CCCSP(=O)(SCCC)OCC,1.997013659143215,2.5357669406465355,0.5387532815033205,test-prediction
-COP(=O)(OC=C(Cl)Cl)OC,1.997268865188937,1.1512138847776379,0.8460549804112991,test-prediction
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.0557292560677216,1.5226767796193754,0.5330524764483462,test-prediction
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.086832774211438,1.933211114418962,0.15362165979247577,test-prediction
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.119602942245447,1.696641425222377,0.42296151702307005,test-prediction
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1221450940410347,1.40212625152401,0.7200188425170246,test-prediction
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.138294674164148,1.2403405557850922,0.897954118379056,test-prediction
-COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,2.1661965219008414,1.2025744410763706,0.9636220808244709,test-prediction
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.170831362029858,1.220786094366464,0.9500452676633939,test-prediction
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,2.2516879065790425,1.3245927261925485,0.927095180386494,test-prediction
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.2700099715097792,1.8045586610698172,0.465451310439962,test-prediction
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.305860052357369,2.1331244085202665,0.1727356438371026,test-prediction
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.30671720992754,2.5370853789043424,0.23036816897680223,test-prediction
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.3299703776416365,2.2063932468534806,0.12357713078815591,test-prediction
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,2.3820356307764845,1.5959698109465077,0.7860658198299768,test-prediction
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.4732602189766197,1.7484839689961846,0.7247762499804351,test-prediction
-COP(=O)(SC)N,2.687209307853558,0.7436366109764917,1.9435726968770664,test-prediction
-CSc1ccc(cc1C)OP(=S)(OC)OC,2.689282029336228,2.004249716611967,0.6850323127242612,test-prediction
-CNC(=O)CSP(=S)(OC)OC,2.962374330085281,2.268678893595188,0.6936954364900929,test-prediction
-CCOP(=O)(SC(CC)C)SC(CC)C,3.0598482394569304,2.200887468364333,0.8589607710925975,test-prediction
-CCSCSP(=S)(OCC)OCC,3.211485180279816,2.886630583396236,0.3248545968835801,test-prediction
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,3.558351987474352,1.593495703134369,1.964856284339983,test-prediction
-CCOP(=S)(SCSC(C)(C)C)OCC,3.5709705331517814,2.3160763737981735,1.2548941593536078,test-prediction
-N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8661251994963206,1.5584218524326543,2.3077033470636663,test-prediction
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.27691392283721084,0.6440145091827779,0.3671005863455671,test-prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.34459526699145665,1.08729219715294,0.7426969301614832,test-prediction
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.36853593732630685,0.9936908951508763,0.6251549578245694,test-prediction
+OC(=O)COc1ccc(cc1Cl)Cl,0.5520671344078197,1.2903965824234715,0.7383294480156518,test-prediction
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6687866205177715,0.6614835102658171,0.007303110251954403,test-prediction
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6934790190863317,0.8402417574704084,0.14676273838407672,test-prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6990959232648295,0.8387439163561423,0.13964799309131282,test-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.8323812299293085,1.4738604918495701,0.6414792619202616,test-prediction
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8951787961648487,1.2881028599130595,0.39292406374821076,test-prediction
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.0440453166077193,0.571082862420873,0.47296245418684624,test-prediction
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.112916569666931,1.1647860825776641,0.05186951291073316,test-prediction
+CCNc1nc(NC(C)C)nc(n1)Cl,1.1473611962004826,1.158750561362179,0.011389365161696308,test-prediction
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1715755542485882,1.9775960252398304,0.8060204709912422,test-prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.204123085861569,0.6696281692176134,0.5344949166439557,test-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,1.7084151495523532,0.4872823952972718,test-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.225205758260884,1.6704801123412765,0.4452743540803925,test-prediction
+COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2698758559694194,0.5174704176880593,0.7524054382813601,test-prediction
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.4432475594325607,0.6588453197521718,0.7844022396803889,test-prediction
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5497336697290072,1.1173489675704753,0.43238470215853186,test-prediction
+CON(C(=O)Nc1ccc(cc1)Br)C,1.5797464954135645,1.8538504780796292,0.2741039826660647,test-prediction
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5947226210669956,1.071108200096774,0.5236144209702216,test-prediction
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6004820295651263,1.9059788494124326,0.30549681984730626,test-prediction
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.6922125433461526,1.397894682807939,0.2943178605382135,test-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.138294674164148,1.3629249579291256,0.7753697162350226,test-prediction
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.30671720992754,3.238495980111839,0.931778770184299,test-prediction
+CCSCSP(=S)(OCC)OCC,3.211485180279816,3.063482062180425,0.14800311809939126,test-prediction
diff --git a/data/training-test-predictions.id b/data/training-test-predictions.id
index ea9cae2..1b077bb 100644
--- a/data/training-test-predictions.id
+++ b/data/training-test-predictions.id
@@ -1 +1 @@
-58a1e085a8ae8b4555a6322f
+58a2f570a8ae8b14eb8dd1e8
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
-CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.5199215008263097,-1.2981322917796099,-2.212679901470192,1.1728368998175722
-CC1CCC(C(C1)O)C(C)C,-0.5110166235457795,-0.5791888919086445,-1.9633142777649195,0.9412810306733607
-CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.4912406155922292,0.29065370490612896,-2.513957664983351,1.5314764337988929
-CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.47757723855769485,-1.2234180569052944,-2.427865057125161,1.4727105800097715
-ClCCP(=O)(O)O,-0.4173888545330251,0.01317015194810528,-1.0184892563029004,0.18371154723685024
-Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,-0.37926156432046315,0.26105304667829976,-1.6125274986232234,0.8540043699822972
-Nc1ccc(c(c1)N)O,-0.35755973694068327,0.6959836634792338,-1.7526686168338865,1.0375491429525199
-CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.3298808418360115,-0.3335681749239878,-2.074956380010451,1.4151946963384279
-CCCOC(=O)c1ccc(cc1)O,-0.3287870078519403,-0.9203372888854956,-2.3361878555337463,1.6786138398298658
-CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,-0.31054296820064653,0.49322784366936995,-1.7104538227816461,1.0893678863803533
-C[N]1(C)CCCCC1,-0.30661922216034493,-0.11839701195157529,-1.399960965565957,0.7867225212452671
-ClCC[N+](C)(C)C.[Cl-],-0.2952320118521809,0.10193883123023993,-1.170803382853849,0.5803393591494874
-CCOC(=O)c1ccccc1C(=O)OCC,-0.22655931006693247,-1.300073495267144,-1.7431639796793958,1.2900453595455308
-Oc1ccccc1,-0.18556052513070342,-0.5629111450476486,-1.7563638924284781,1.3852428421670715
-CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.1692523879295212,0.00221620394895718,-2.048359517357263,1.7098547414982204
-O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,-0.1338986430338923,-0.24373236455264888,,
-NC1=C(Cl)C(=O)c2c(C1=O)cccc2,-0.12472571410424296,1.8563607647254567,-1.8115506034504192,1.562099175241933
-OCCNc1ccc(cc1OCCO)N(=O)=O,-0.1221755892895562,0.024388995821753138,-2.0521494047443087,1.8077982261651961
-OCC(C1OC(=O)C(=C1O)O)O,-0.12053503615817701,-1.0921270756293922,-3.228362513753621,2.987292441437267
-CCCOC(=O)c1cc(O)c(c(c1)O)O,-0.11526371285981032,-0.6097651056927426,-2.236773409433458,2.0062459837138373
-c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,-0.10574683247856029,3.066963437904847,-1.759822678027733,1.5483290130706127
-CCCOC(=O)NCCCN(C)C.Cl,-0.08969326535704662,0.17556824925514547,-1.1713953356878066,0.9920088049737135
-CCCOC(=O)NCCCN(C)C,-0.04738154517305664,-0.557735717818272,-1.3712586369283273,1.276495546582214
-OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,-0.042448149341336214,-0.08253405287271362,-0.7658061364308915,0.680909837748219
-Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,-0.01613304894482986,-0.5235904048292048,-1.6233923260478333,1.5911262281581735
-CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,-0.012105752410010098,-0.6264019650606861,-1.3409257808531927,1.3167142760331725
-COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,-0.009823965813735663,0.7609258617641064,-1.4877060976727572,1.468058166045286
-OC(=O)c1ccc(cc1N)N(=O)=O,-0.009707605082735604,-0.8133274093241547,-1.6488092827841763,1.629394072618705
-COC(=O)c1ccccc1C(=O)OC,0.008220124104705582,-1.0128372247051722,-1.7514495344418053,1.7678897826512163
-CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,0.02328644970887583,-0.07509896249967626,-1.3382621358378763,1.384835035255628
-Nc1ccc(cc1)O,0.03057310644826953,-0.7983951029360405,-1.582434429723119,1.643580642619658
-OCCO,0.04346876394221359,-1.1709068089307477,-2.2778713268469755,2.364808854731403
-Oc1cccc2c1nccc2,0.0490381387442141,0.00650645523101598,-1.3195609191151616,1.4176371966035897
-CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.05342038050399703,1.050863812602303,-0.8490915314846208,0.9559322924926148
-Oc1ccccc1c1ccccc1,0.0690475760919076,-0.4941128329258674,-1.282278817626588,1.4203739698104032
-ClCC[N+](C)(C)C,0.07767527643281072,-0.025387799890407722,-1.3333457870834216,1.4886963399490432
-CSC(=O)c1cccc2c1snn2,0.09283800601953326,0.33646868040700656,-2.0046427198273933,2.19031873186646
-ClCC[N](C)(C)C,0.0936473646915286,-0.3507905474264569,-0.9952714409569527,1.1825661703400099
-CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,0.09600310848810122,-0.6072297750805989,-1.3922788171149045,1.584285034091107
-CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.10322152911956309,0.7526160071097443,-1.2554052282388595,1.4618482864779856
-CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],0.10630467305329055,-0.07532793416325864,-1.3810509548853838,1.593660300991965
-COC(=O)c1ccc(cc1)C(=O)OC,0.11351771847159559,0.19130299738850176,-1.5349501166903883,1.7619855536335796
-COc1ccc(c(c1)OC)N,0.11735141311505679,-0.2557065825826247,-1.4357158794438791,1.6704187056739928
-COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.1193048045659067,0.6716023589026847,-1.426445803104136,1.6650554122359493
-OC(=O)c1ccccc1N,0.11952875280165408,-1.3023309286843994,-1.4356891526072602,1.6747466582105681
-CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.12113435735205501,-0.1774499209718248,-1.7296238251040714,1.9718925398081812
-CC=Cc1ccc(cc1)OC,0.12846084593695042,-0.3657125618924928,-1.2222994360896535,1.4792211279635545
-OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.13018170562405904,3.207356212694859,-1.8318643496933729,2.092227760941491
-CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.13520239633462008,-0.2291345059654671,-1.3796592952999496,1.6500640879691897
-CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.13903977589639965,0.742513420926119,-1.087829304265028,1.3659088560578274
-CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.14165090015059692,1.1520080543334354,-0.9324944568513048,1.2157962571524987
-OC(=O)CNCP(=O)(O)O,0.15438269350276548,-0.745051357794347,,
-C[N+]1(C)CCCCC1.[Cl-],0.15553679795671363,-0.45648377111502847,-1.1178701625529068,1.4289437584663343
-COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.15557366318731883,1.5156004979460933,-1.2103801278094528,1.5215274541840904
-CN1CCC(CC1)C1CCN(CC1)C,0.1588423308553826,1.8027121763991545,-0.7961474370069334,1.1138320987176986
-COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,0.163954262505097,-0.6343160172184156,-1.4177560741555941,1.745664599165788
-OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.16707046560396016,1.6296719922204896,-1.0132999000240805,1.3474408312320008
-OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.16889427740692142,0.08181233864107436,-1.159924904629225,1.497713459443068
-CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.18107687351955418,0.8640764377019816,-0.9906512501208339,1.3528049971599423
-CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.18172717825841667,1.5677685143097857,-1.2711935684009616,1.634647924917795
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.1834070799648669,0.4613885686555222,-1.0809160910362192,1.4477302509659529
-COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.1884365807830142,0.22228326139037405,-1.3384119986209206,1.715285160186949
-COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.1917730616461069,1.8865580460346785,-1.1502546440025854,1.533800767294799
-CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.19371509559751215,0.8244012204816238,-1.6097586506079546,1.997188841802979
-COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.21651819368281608,0.829269030662141,-1.7647225892128569,2.197758976578489
-N#CCNC(=O)c1cnccc1C(F)(F)F,0.2230573965252829,0.7157046517694734,-1.5410907588512741,1.98720555190184
-O=C1CCCCC1,0.22324119291416336,-0.9671827907251261,-1.5771486267798727,2.0236310126081993
-COC(=O)c1ccc(cc1)O,0.22655478734597315,-0.9938284615355355,-1.6433733952475889,2.0964829699395353
-OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0.22885960494518706,-0.12313266431090161,-1.5317992642887095,1.9895184741790835
-Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.24038233999170489,-0.8280021578068849,-0.8208302009248138,1.3015948809082236
-CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.25129228328894937,-0.20016624636310748,-1.643113702632724,2.1456982692106226
-CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.2636495045555825,1.2405588028663024,-1.3169861772923237,1.8442851864034886
-c1ccc(cc1)Nc1ccccc1,0.27178346214108795,0.7838147697594608,-1.7043796133283486,2.2479465376105248
-CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.2909052831017314,1.0968340181230818,-0.8082510306477901,1.3900615968512529
-CCCCSP(=O)(SCCCC)SCCCC,0.29107204918153884,2.4007284258395325,-1.1327753456949872,1.7149194440580648
-COc1ccc(cc1)N,0.2913688100336935,-0.5853366276411315,-1.0812160870336012,1.6639537071009882
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.29235877984576,-0.07114529045108281,-1.190500161545967,1.7752177212374871
-CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.30349834478586185,1.6306542448653294,-1.517215681983392,2.1242123715551156
-Oc1ccc(c(c1)C)C,0.31024639419507205,0.9408153823686288,-1.040379762660046,1.6608725510501898
-O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.311340227646679,2.4426251517586928,-1.8003708031773222,2.4230512584706805
-O=C1OC(=O)c2c1cccc2,0.32819373640104893,-0.9031171295488665,-1.6556226770253637,2.3120101498274614
-CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.3331450892571959,-0.2818738568701229,-1.4940330753602267,2.160323253874618
-O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.33628585833822694,-0.14983469671578495,-1.0325636561914733,1.705135372867927
-CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.3379348823530548,0.5949156754237579,-1.261559905138093,1.9374296698442026
-CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.3395587474866525,0.3305121940113845,-0.3808131464579716,1.0599306414312766
-O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.3429091275485963,0.6898804626531899,-1.5669206051483169,2.2527388602455094
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.3499478638186272,1.750413334955077,-1.3793426089323244,2.079238336569579
-COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.36578904036597776,0.10690988899790645,-1.1568319001703018,1.8884099809022574
-NCCNc1cccc2c1cccc2,0.37061519152254807,0.37248052866231735,-1.0111181068041328,1.7523484898492292
-c1ccc(cc1)c1ccccc1OCC1CO1,0.3789544835771802,-0.3443333156812774,-0.7566197993717175,1.514528766526078
-COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.3790199897296605,0.12325116643447916,-1.4500153823916213,2.2080553618509424
-CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.3837504163536033,0.5209576284133699,-1.354437784362693,2.1219386170698993
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.3848511104853185,0.3286512527182731,-1.1179848084713122,1.8876870294419492
-OC(=O)C1C2CCC(C1C(=O)O)O2,0.3868464998718835,0.20919427624554426,-0.3014260861260511,1.075119085869818
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.3887994165941558,1.2698758559694194,-0.722087449318999,1.4996862825073105
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.3921447848778563,1.4860902121726176,-0.7499471432882474,1.53423671304396
-CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3938888387253736,0.6335399283045177,-1.0125344702590393,1.8003121477097865
-CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],0.3992692142908169,-0.2727695865517595,-0.5091376561716849,1.3076760847533186
-OC1CC2(O)CC(O)C(C(O2)(C)CC(C=CC=CC=CC=CCC(OC(=O)C=CC2C(C1)(C)O2)C)OC1(C)OC(C)C(C(C1O)N)O)C(=O)O,0.4019383141628948,0.9925936484963287,-0.6176316260679829,1.4215082543937725
-CCCCOCC(OCC(O)C)C,0.4074592267287006,0.17218502835569832,-1.6115622939286807,2.4264807473860817
-COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.4109304457386103,-0.04743064015554219,-0.9840774158881567,1.8059383073653772
-COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.4144180873927664,0.5244304978725236,-1.210781453117174,2.039617627902707
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.4150347962342877,0.10815045306512698,-0.8638402515520245,1.6939098440206
-Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.41652680368280176,0.926061809364747,-0.8865057336085611,1.7195593409741647
-Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.41820416299915986,0.6485515770908835,-1.0533854693794282,1.8897937953777482
-CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.4219592248971484,1.2578957329638771,-0.8266927407890963,1.6706111905833931
-Clc1cccc(n1)C(Cl)(Cl)Cl,0.42286951553227015,2.363431871892868,-0.7729237493792156,1.6186627804437559
-CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.4270686911680857,0.29099307039793554,-1.2176694636272627,2.071806845963434
-COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.43977809220360137,1.500120551043568,-1.043780892603683,1.9233370770108857
-Clc1cc(N)c(c(n1)C(=O)O)Cl,0.4448170912026052,-0.6840010770259624,-1.0795497136831407,1.9691838960883512
-COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.44552583902999005,0.3014732021092552,-0.982097337664845,1.8731490157248252
-Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.4472162990807584,1.0749534075166756,-1.0960758443703569,1.9905084425318738
-N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.4484595522906461,1.5826913481762692,-0.6837409500669005,1.5806600546481926
-CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.4774576284452489,1.1405974821668619,,
-ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.4823578716048226,1.4152669128460449,,
-C=Cc1ccccc1,0.49114288339808576,-0.43719545247852387,-1.283756672824309,2.2660424396204806
-CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.4937861721320196,0.6595162253742823,-0.8221845857443943,1.8097569300084335
-Nc1ccc(cc1)Cl,0.4939576689739417,1.1682256940684133,-0.9621351230317827,1.9500504609796663
-COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.503839261584755,0.8496734635012924,-0.7915527131688481,1.799231236338358
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5041959318727873,0.34459526699145665,-1.1865633042613937,2.1949551680069685
-O=C1NS(=O)(=O)c2c1cccc2,0.521409357190991,-1.293649779215835,-0.9495485970386917,1.9923673114206737
-CC(Cc1ccccc1)N,0.5219942191177365,1.4320213492988039,-1.0339295209741686,2.0779179592096417
-COC(=O)c1ccccc1O,0.5264875215079189,-0.3740330955456876,-1.214278700080671,2.267253743096509
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.5265804953404197,1.1902114152572187,-0.6920462050596284,1.745207195740468
-CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.5293728620947304,1.253093479525902,-0.9702733046713832,2.0290190288608443
-CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.5304133888983616,0.5124727267156218,,
-COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.5385577233088532,-0.40196888769519956,-0.7095628471905258,1.7866782938082322
-CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.5391560867984736,1.138298355243177,-0.76444330688491,1.8427554804818573
-OC(=O)Cc1cccc2c1cccc2,0.5410435230309364,-0.0812392609116973,-0.8211635165496908,1.9032505626115634
-CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.5477251917935181,0.18420980481719604,-1.5102857440465955,2.605736127633632
-Cc1cccc2c1n1cnnc1s2,0.548246418974702,0.8238389774355175,-0.7144746493496104,1.8109674872990145
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.5510176445252285,-0.7065214948994436,-0.7248075527883108,1.8268428418387677
-[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.5540006000204333,0.8854890951511256,,
-O=N(=O)c1ccc(c(c1)N)C,0.5606055126497554,1.279187677997853,-1.0790648351639565,2.200275860463467
-Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.5648614065328891,0.4343882750979413,-0.42779424614758177,1.5575170592133598
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.5654364723433817,0.5521445556544645,-0.6143492926354467,1.74522223732221
-COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.5673197017688609,0.8115777853641719,-0.9483432212660987,2.0829826248038206
-Clc1cccc(c1)c1ccccc1,0.5689673396841683,1.6736026866528875,-0.8804832288489441,2.018417908217281
-CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,0.5705331521151038,-0.9503599855766129,-1.1717221702321565,2.312788474462364
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.5726187934237973,-0.4402319362267889,-0.5994756607218751,1.7447132475694698
-COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.5734465952978257,0.9198156615350678,-1.2098732437963187,2.3567664343919703
-Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.5886996441400866,0.074095155651381,-0.9744292876663346,2.151828575946508
-CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.5917560109286631,0.8090077671685814,-0.5633594026841745,1.7468714245415007
-O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.5939083389964622,0.014905998457995392,-0.7434706722474896,1.9312873502404142
-ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.5992797720802812,0.8511401782561373,-0.5705360666637336,1.769095610824296
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.6020122607997437,-0.12749354475678243,-0.5687516859033223,1.7727762075028095
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6030961051106676,0.6687866205177715,-0.6790949879733863,1.8852871981947215
-CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.6035312151885359,0.1213920435061682,-1.4123003225708552,2.619362752947927
-COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.6048536223395203,1.3000842641666306,-0.8770801332536452,2.0867873779326858
-COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.6050108724539255,0.9664819031399827,-0.5602360578030708,1.7702578027109217
-ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6063982970381323,0.6934790190863317,-0.6718540149221073,1.884650608998372
-COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.606743483911279,1.2508978152709322,-0.7838535698436825,1.9973405376662403
-Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.6074004295159495,0.8012879425395989,-1.3025320490356194,2.5173329080675186
-Cc1nnc(c(=O)n1N)c1ccccc1,0.611236397908884,0.7244210611496396,-0.47714327771801623,1.6996160735357841
-[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.6117936848633005,-1.2528772925637603,-0.8521489455001205,2.0757363152267216
-CCOc1ccc(cc1N)NC(=O)C,0.6269957419324901,-0.7854010249923875,-0.7950457839634,2.04903726782838
-Nc1ccc(c(c1)N(=O)=O)N,0.630698823868354,0.24556756610630756,-1.1649458982213787,2.426343545958087
-CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6459347449326033,0.9296503667570981,-0.8735269577564425,2.165396447621649
-COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.6497213665040963,1.1443173332617613,-1.252478325502203,2.5519210585103953
-CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.6523585763327219,0.8929820522371902,-0.40789293269370186,1.7126100853591457
-COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.6525461785303952,0.19703481698704578,-0.8057004796444018,2.1107928367051922
-COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.6561898372995445,0.9526861841846117,-1.3443101275263876,2.6566898021254763
-CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.6567075124786775,1.0760827768868946,-0.6156585460421512,1.9290735709995062
-O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.6587739001716464,1.1940711751182476,-0.8440666850497738,2.1616144853930663
-ClC=C,0.6595558851598816,1.6819157859967353,,
-CN(NC(=O)CCC(=O)O)C,0.6595558851598816,-0.48205851709131187,,
-CC1OC(C)OC(C1)OC(=O)C,0.6595558851598816,0.1441236220474085,,
-CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.6595558851598816,0.9574638632778565,,
-Oc1noc(c1)C,0.6595558851598816,0.0003866941933463142,,
-[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,,
-Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,0.6595558851598816,1.2027809477033562,,
-CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.6596666604795342,0.6897954111019945,-0.4647082718120462,1.7840415927711146
-[O-][N+](=O)c1cnc(n1C)C,0.6627066940779999,0.9735075929471604,-0.6303879985954898,1.9558013867514896
-Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.6634997760075234,2.379457960150401,-0.7115886765329695,2.0385882285480164
-O=C(C1=C(C)OCCS1)Nc1ccccc1,0.665736292180251,1.1761497473981843,-0.6681691532583887,1.9996417376188906
-O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.6676411925218928,0.2978797847408851,0.28296516731803617,1.0523172177257494
-CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.6710767398177608,0.6289117435565361,-0.4998902640295695,1.8420437436650912
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6747045331276968,0.6990959232648295,-0.5896913293931305,1.9391003956485242
-COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.6831253051634278,0.26235420943811166,-0.8785262245232228,2.2447768348500787
-CC[N](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(C)C)C=C1)Cc1cccc(c1)S(=O)(=O)O,0.6860681977027917,-0.004321373782642578,-0.8136305764852904,2.1857669718908737
-COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.6870745695190498,0.9853114881276623,-0.6424659824327584,2.016615121470858
-ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.6873866214449357,0.40281883334761076,-0.6178109914621291,1.9925842343520004
-C1CCN2C(C1)C1CCCCN1CC2,0.6892764055444588,2.528856738159874,-0.7835592470122666,2.1621120581011843
-ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.693253058552315,0.6765828786495807,-0.6751825011964779,2.061688618301108
-CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.6938596975266047,1.7930123052435918,-0.5610621388043047,1.948781533857514
-COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.697385521525259,0.6502369560120504,-0.3768479589517021,1.77161900200222
-CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.6988529561240298,0.794903952421516,-0.4562851159538621,1.8539910282019216
-Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.7059192540327938,-0.49516954484866715,-1.0944257949330987,2.5062643029986864
-ClCC(=O)c1ccc(cc1)NC(=O)C,0.7065496755996056,-0.8730472649380243,-0.5636792291421379,1.9767785803413491
-N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.7073836622900399,0.3475367308737387,-1.08950210507534,2.5042694296554195
-NC(=N)NCCCCCCCCCCCCOC(=O)C,0.707854621689367,0.9931062920520995,-1.472677868558724,2.888387111937458
-CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.709273438689051,0.0840200858597756,-0.9480630617532712,2.366609939131373
-COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.7148577866500859,2.197760066703943,-0.7531503303928445,2.1828659036930165
-O=N(=O)c1cccc2c1cccc2,0.7211451133857155,0.020984577481043508,-0.5571264473521998,1.9994166741236308
-CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.7252340882321325,0.7554012986711326,-0.4061726528767692,1.8566408293410341
-CCCCc1c(=O)nc([nH]c1C)NCC,0.7297451812460498,0.9228138459141033,-0.26283900751635236,1.722329370008452
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.7306301136975089,0.2448724686893053,-0.5625529278574153,2.0238131552524328
-Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.730660952736234,0.6216929651431873,-0.33207763511768507,1.793399540590153
-NCC(c1ccc(cc1)O)O,0.7322056770552361,-0.21274676478407128,-0.4411857543356468,1.905597108446119
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.7370800909211762,1.4432475594325607,-0.7429740574982632,2.2171342393406155
-COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.741691070452288,0.0940800532173745,-1.2631369682333493,2.746519109137925
-Cc1cccc(c1O)C,0.7536243828745461,1.3087946941073485,-0.5418606516199427,2.049109417369035
-CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.7548357273914365,0.23355225509997868,-0.7548076803708678,2.2644791351537408
-OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.7551552215882334,1.130222820427892,-0.385914272690313,1.8962247158667798
-COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.7569433831306572,0.8409745087750948,-0.5783134680727101,2.0922002343340247
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.7570888144480967,1.204123085861569,-0.7425052412028077,2.2566828700990014
-COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.7648060979287545,-0.143545627238422,-0.4581477719983862,1.9877599678558953
-Cc1ccc(c2c1cccc2)C,0.7649221404288377,0.7623808700538108,-0.598522596401568,2.1283668772592432
-Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.7668075407426903,1.425436324184721,-1.2494968364045045,2.783111917889885
-CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.775088892372683,1.558351987474352,-0.4953037838686102,2.045481568613976
-Oc1ccc(c(c1)C(C)(C)C)O,0.77774390852935,-0.1315224289130697,-0.8872855874280521,2.4427734044867524
-CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.7789225016572453,2.0436874691588054,,
-CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.779664017583976,0.9018410165394664,-0.32849987184972607,1.887827907017678
-COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,0.7824106254260214,-0.3621619134969115,-0.6040251521047214,2.1688464029567642
-COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.7872845169729957,1.7416261510318811,-0.16342334392363522,1.7379923778696267
-N=C(NC(=N)N)NCCc1ccccc1,0.795785730337259,0.4489771869661306,-0.3988935950444382,1.990465055718956
-CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.801515892766858,1.1227611514363303,-0.5557078199809389,2.158739605514655
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.8031682692944085,0.1399076639183564,-0.751950056224704,2.358286594813521
-Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,0.8039630007192149,-0.18500355649180514,,
-CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.8053491686345036,0.7564658981679381,,
-OC(=O)CCl,0.80660612486716,0.4982973080098996,,
-CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.8124811351210844,1.4183119750954112,-0.5284507885634896,2.1534130588056586
-COP(=O)(SC)N,0.8172998245375331,2.687209307853558,-1.3196435096345764,2.9542431587096427
-NC(=N)NCCCCCCCCNC(=N)N,0.8209570254402245,1.0914077611524307,-0.4386204021223101,2.080534453002759
-CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.8283271416274574,1.1560388165278184,-0.24225842316730595,1.8989127064222207
-COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.8301739459204079,0.27691392283721084,-0.13658170749623766,1.7969295993370535
-COc1c(Cl)ccc(c1C(=O)O)Cl,0.8325500291637681,0.28377121583005716,-0.8298617116533101,2.494961769980846
-CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.8382690002456892,0.5889412820108947,-0.793288081587509,2.469826082078887
-CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.8387701009476224,1.2338475101405761,-0.729101783219921,2.406641985115166
-O=C1CCCCCN1,0.8431609809718017,-0.04324435400848393,-1.4226950606971505,3.109017022640754
-COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.8441172130313483,1.2066217621691122,-0.7583641908493095,2.446598616912006
-Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.8498393183920442,1.4216129602890024,-0.5615248273288219,2.2612034641129104
-Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.8512918388546641,1.062701827638619,-0.6165200905514326,2.319103768260761
-CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.8589325616247405,2.4456562348692845,-0.44994220204689395,2.167807325296375
-CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.867814477740241,0.29576366269121235,0.4981378236405825,1.2374911318398996
-CCNC(=O)NC(=O)C(=NOC)C#N,0.8708047366662293,0.8156209193414036,,
-COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.8724426364922858,1.6343809977454966,-0.6935808106765845,2.4384660836611562
-O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,0.8751029254526427,1.1194783296682078,-0.6869068110299358,2.4371126619352212
-ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.8806955747527814,2.0980543258392204,-0.5712206160495359,2.3326117655550984
-COCCN(c1c(C)cccc1C)C(=O)CCl,0.8821398192781925,0.21190236661970266,-0.24287642185866753,2.0071560604150527
-COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.8826985130682662,1.044780686600013,-0.6639388926634991,2.4293359188000316
-CC(OC(=O)Nc1ccccc1)C,0.8847936019000772,0.7909678031634652,-0.5754909312801205,2.345078135080275
-Clc1ccccc1,0.8849086758807098,-0.027797943350299427,-0.5559783862336277,2.325795737995047
-COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.8851628288032389,1.0477404634091794,-0.4047848559536711,2.175110513560149
-CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.8856987418008594,0.6330356796840821,-0.5308470542205338,2.3022445378222525
-Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.8869285406337778,1.2121139742688225,-0.4562407547894566,2.2300978360570123
-C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8872881463408162,0.8800878398672254,-0.17445225784590557,1.949028550527538
-CNC(=O)Oc1cccc2c1cccc2,0.8910219415214335,0.5255214895917043,-0.5080572934224685,2.2901011764653356
-Cc1cc(C)nc(n1)Nc1ccccc1,0.8916589269856945,-0.04497070529276922,-0.6127872749953656,2.3961051289667545
-O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.8924301725294882,1.3829378013271083,0.15321360315482113,1.6316467419041554
-C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9022138186232322,1.0914292030286552,-0.006400242499317477,1.810827879745782
-Oc1ccc(cc1Cl)C(C)(C)C,0.9032631484278222,-0.06807448990764815,-0.6390791219382259,2.4456054187938703
-O=C(Nc1cnns1)Nc1ccccc1,0.9064844494486781,0.8657910070679165,-0.2566176265586231,2.0695865254559793
-CC(NC(=S)[S])CNC(=S)S[Zn],0.908141853262774,1.7630850363724944,0.14013367679950184,1.676150029726046
-c1ccc(cc1)c1ccccc1,0.9141207299295078,-0.2098365950696554,-0.5833408009676926,2.411582260826708
-CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.9154202984138545,1.2267915364902278,-0.38469031281616817,2.2155309096438773
-CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.9162307615476449,1.2961242226802938,0.18202672290926225,1.6504348001860276
-CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.9164418728283642,0.5949126228338617,-0.1843223340128376,2.017206079669566
-CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.922475535605353,0.8328895214033427,-0.2487830759419397,2.0937341471526456
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.9245329881457521,1.0440453166077193,-0.4113181860911693,2.2603841623826737
-C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.9250179506586659,1.212185432936977,-0.05598327093322919,1.906019172250561
-CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.9273561001101072,0.1903762584868273,-0.47950029492666646,2.334212495146881
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.9297347488566383,1.5534473004973242,-0.4193507353882777,2.2788202331015546
-[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.9299714066896477,1.3505969838253369,-0.022195278874855617,1.882138092254151
-CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,0.9311094934312099,1.846185135655471,-0.48986009318815293,2.3520790800505726
-Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.9336601484814092,0.8145428425980741,-0.5192255949415837,2.3865458919044023
-Nc1nc(NC2CC2)nc(n1)N,0.9372616669478947,0.535979488431033,0.06255102735993501,1.8119723065358544
-O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.9388669096145227,0.12242134816022694,0.1111121261307414,1.7666216930983039
-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.9401468831519127,1.5468761176844468,-0.41906792459012154,2.299361690893947
-CC1=CC(=O)CC(C1)(C)C,0.9403789432097837,-0.1123368357453173,-0.08593207714779327,1.9666899635673607
-CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.9439651122947127,1.9724057881737742,-0.6353196077654185,2.523249832354844
-CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.9453779161072902,1.9104702234118585,-0.15468936645451214,2.0454451986690927
-COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.9471482060603406,0.7455486046549836,-0.09141555855102956,1.9857119706717108
-ClCC(=O)N(c1ccccc1)C(C)C,0.9478608867325369,0.9639702693434566,-0.34268973164390615,2.2384115051089797
-CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.9491960557679333,1.4915914964033394,,
-CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.9516710151967469,0.26229064755923226,-0.2109827156698456,2.1143247460633394
-CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.9571567246864244,1.6420651529995463,-0.13379872280914096,2.0481121721819897
-COc1cc(Cl)c(cc1Cl)OC,0.9601851588890654,0.21917163032699746,-0.5216749746617494,2.44204529243988
-Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.9613630320276709,0.7461620686189487,-0.7680445083876337,2.6907705724429754
-CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.9790414739111419,0.3050966001866355,-0.5815008759979603,2.5395838238202444
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9824248529110056,0.8951787961648487,-0.34982635212770985,2.314676057949721
-O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.9829021060428607,0.7289022077868816,-0.6381585219298078,2.6039627340155294
-[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.9840369558466888,1.2044119266519366,-0.424496957302148,2.3925708689955254
-Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.9870408333770612,2.992124256232415,-0.5162063098647008,2.490287976618823
-CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.9873392862991079,1.302657301989526,-0.12097427227040036,2.0956528448686162
-Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.9878514936234755,0.6903704997330997,-0.4070148150563726,2.3827178023033238
-CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.9892824415019225,1.4258760926640153,-0.21122809696307276,2.1897929799669176
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.9918183027780508,0.8215974362153047,-0.726684570568385,2.7103211761244865
-COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,0.992620985932717,-0.39915433395821653,-0.4837732913036391,2.469015263169073
-CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.994021681935233,0.9654517529015312,-0.4156197316866381,2.4036630955571043
-COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,1.0011938014112662,0.9231048061339493,-0.5965221643066481,2.5989097671291805
-CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,1.0019450327404615,1.5359130396208096,-0.3084585350356901,2.3123486005166134
-OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.0024427411460644,-0.2923668466362255,-0.3114306347148228,2.3163161170069513
-Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,1.0071966033614395,2.080976620995296,-0.4077789554610065,2.4221721621838856
-CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,1.00932380025248,1.1883104891669372,-0.41291740270694977,2.43156500321191
-Clc1ccc(c(n1)C(=O)O)Cl,1.009547364692485,0.10720996964786836,-0.6244526407375801,2.6435473701225503
-C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,1.010928081180775,1.4329265583997897,-0.3817930311844109,2.403649193545961
-CCNc1nc(NC(C)C)nc(n1)Cl,1.0142686816097686,1.1473611962004826,-0.1944132569797996,2.2229506201993368
-Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,1.0166510163769098,0.5180846348916255,-0.08097071287064006,2.1142727456244597
-CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,1.021253891785639,1.8152234217491505,-0.2579838435473949,2.300491627118673
-CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.0273676698934593,1.9613055593086137,-0.4247478979136372,2.479483237700556
-CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.027432651874326,1.0375833065542488,-0.4877938061017151,2.542659109850367
-N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.02777214232957,2.0047071116780755,-0.25953658225769893,2.315080866916839
-OCCn1c(C)ncc1[N+](=O)[O-],1.0315451181560036,0.05729763111133231,0.08893039519539503,1.9741598411166121
-S=c1sc2c([nH]1)cccc2,1.0322183754499112,-0.6516946592276465,-0.4466682998886007,2.511105050788423
-[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.0323519942651103,1.1772175409292547,-0.4771417005374272,2.5418456890676477
-CCc1ccccc1,1.0345568777531646,-0.5112953603900519,-0.16677153414883894,2.235885289655168
-CCOC(=O)C1OC1(C)c1ccccc1,1.0360991929284369,0.0713276803117519,-0.20351655590480955,2.2757149417616835
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.0387382601918116,1.1745924772260374,-0.26712838930186567,2.344604909685489
-O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.0409841449806043,0.4254131908061819,-0.18970102813707124,2.27166931809828
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.0416417883496407,1.5893745854018753,-0.31655610115397215,2.3998396778532536
-OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.0419372248682512,1.4073569873961393,-0.48702260070374126,2.5708970504402435
-FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.0420492408688078,1.9951629390616903,-0.2342487269403506,2.318347208677966
-CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,1.0438071144750702,1.3372138456888123,-0.6416233042751427,2.729237533225283
-CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.0442929747500975,1.5762300113736614,-0.47421146022730776,2.562797409727503
-NC(=O)c1cnccn1,1.0455854264373239,-0.806776718728446,0.01770541378307877,2.073465439091569
-NC1CCCCC1,1.0460085063007185,0.2237441581268812,-1.4711859493805994,3.5632029619820367
-CNC(=O)Oc1cc(C)cc(c1C)C,1.047304665642352,0.5137821153320272,-0.06713466959612391,2.1617440008808275
-c1scc(n1)c1nc2c([nH]1)cccc2,1.0473204659366877,0.8266097485348047,-0.4371031812086126,2.531744113081988
-OC(=O)COc1ccc(cc1C)Cl,1.0489962978379812,1.3619681642499644,-0.5064358211770505,2.604428416853013
-[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.05083073291833,2.0552459785864565,-0.25904839571661986,2.3607098615532798
-CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.0542983129152603,1.4631725933182014,0.07026904294587666,2.038327582884644
-CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.055037585241008,1.2580215857840296,-0.122909888353129,2.232985058835145
-CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.0551050823924069,1.3858391057784551,0.33804605477797034,1.7721641100068433
-CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,1.0552278513560704,0.596057844345424,-0.06158243320812029,2.1720381359202614
-Nc1cnn(c(=O)c1Cl)c1ccccc1,1.0556763853412023,0.6070879284481314,-0.7975023134036687,2.908855084086073
-O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.0618062503138113,1.345446042594121,-0.09453857637962138,2.218151077007244
-Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,1.0637095106775696,1.5913361259361893,-0.18675881694833407,2.3141778383034732
-Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.066743367210422,1.4947007586050614,0.20352258944034374,1.9299641449805005
-N#Cc1c(N)nc(nc1N)NC1CC1,1.0678863155511338,0.9368168120324242,-0.01475992006347937,2.150532551165747
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.0685522153210014,1.1715755542485882,-0.1804212672036889,2.3175256978456917
-CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.0696693988429746,0.835290336460121,-0.37075898041086797,2.5100977780968172
-CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.0702588996670082,-0.2269863455252203,-0.5732175189876829,2.7137353183216995
-[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.0705586858588574,1.0114633380715627,-0.07578032272525204,2.2168976944429666
-ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.0716201419995988,0.4823578716048226,-0.004360716440665602,2.147601000439863
-Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.0782961851156316,1.4555533513757934,-0.22922078237971966,2.385813152610983
-CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,1.0830273155331156,0.36853593732630685,-0.27347747379320864,2.43953210485944
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.0899904130026217,0.3390107151296022,-0.11927942711701522,2.2992602531222586
-C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.091866686166875,1.6960699357246314,-0.30412065864309445,2.4878540309768447
-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
-[S]C(=S)NCCNC(=S)S[Mn],1.4774552173062503,0.597669823868334,0.7891242891010933,2.165786145511407
-CCNc1nc(NCC)nc(n1)Cl,1.4776584774393031,1.5929887382061456,0.15951904793875027,2.795797906939856
-CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,1.48762305214816,2.003948257998995,0.3843205614681806,2.5909255428281392
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.4943072544094311,3.558351987474352,0.1405737192124472,2.848040789606415
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,1.4943809493123354,2.9375684468373877,-1.4015345555490764,4.390296454173747
-CCOP(=O)(N1CCSC1=O)SC(CC)C,1.4979892422849481,2.8725388374884626,-0.23724292312131445,3.233221407691211
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5034543587085374,0.8323812299293085,0.3571761870252119,2.649732530391863
-CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.510714332115878,0.28374617410396336,0.6040872299011639,2.4173414343305923
-CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5151314574044454,2.2845565889047834,0.2637783758195815,2.7664845389893093
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.5268254689493204,2.138294674164148,0.3417671372706499,2.711883800627991
-CCNc1nc(SC)nc(n1)NC(C)(C)C,1.540256544113929,1.2065658549221894,0.41396557887484353,2.6665475093530144
-Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.546975285384068,2.13623711914471,-0.03676593677592788,3.1307165075440637
-CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.5486716242337615,2.1597809534601558,0.3142734981750148,2.7830697502925084
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.5557100039232208,1.9591604053146598,0.602178342698833,2.5092416651476084
-O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.5557543503677744,1.8510890068906436,0.6620444781134694,2.4494642226220793
-Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.564680723553723,1.4703900101310987,0.3704152792333808,2.758946167874065
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,1.5661964246076923,2.3820356307764845,-0.2939423531187706,3.426335202334155
-CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,1.5670366700443346,1.895001050700366,-0.2806753678805365,3.4147487079692054
-Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,1.5715119391380827,0.7618534935689649,1.2007712667543071,1.9422526115218584
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.5724888705888804,1.3639034458432429,0.22528817371857812,2.9196895674591827
-O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1(C)OC(C)C(C(C1O)N(C)C)OC1(C)OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C,1.573722987820196,0.2760684247270624,0.24220667028052967,2.905239305359862
-CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.57761382376207,1.386909067965439,0.3491471615228592,2.8060804860012807
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.58597512528608,1.5738792912533845,0.4553593332107906,2.7165909173613696
-CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.5900319552755027,1.4025399993727952,0.4647939851876066,2.7152699253633985
-S=C1NCCNC(=S)S[Mn+2]S1,1.5952714333520133,0.9643301653483193,0.7088978152681928,2.4816450514358337
-CNC(=O)Oc1ccccc1OC(C)C,1.5962156753960515,0.6305406884193396,0.06961730547394929,3.1228140453181537
-CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.5981891124791536,1.7106563548813654,0.28933589861799147,2.907042326340316
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.6019256631216303,1.225205758260884,0.29326833862445745,2.9105829876188034
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.6251026940394142,2.3457079184197034,0.5251843397938543,2.725021048284974
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.6294805119564195,1.6308806632155042,0.04257637899087219,3.216384644921967
-C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.6341986447580006,1.5351529104366932,0.24834238975844425,3.020054899757557
-CCCN(C(=O)SCC)CCC,1.639754220602334,1.1011057762548884,0.5260411662492745,2.7534672749553932
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.6433139772417749,1.2211327542550814,0.41430132894447147,2.8723266255390785
-CCOC(=O)C=C,1.644524634651488,-0.39394353931557446,-0.1738864448958406,3.4629357141988164
-c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6500253885680294,1.7379002714577032,0.06123196353799987,3.238818813598059
-Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.6505831612165638,2.1476664224397912,0.24538429370779768,3.05578202872533
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.6575916122501972,0.3241850105488455,0.143876259368505,3.1713069651318895
-COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,1.6702942697284184,0.4417235394286475,0.23875240754083826,3.1018361319159986
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.6778901940347382,1.5561583389288367,0.6152333603830735,2.740547027686403
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.7473626087218723,1.876475019057268,0.5845373152229527,2.910187902220792
-COP(=O)(OC=C(Cl)Cl)OC,1.7615497964153648,1.997268865188937,0.25173920775969694,3.2713603850710324
-O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,1.7740872834754666,2.6230764755819704,-0.7245323947662452,4.272706961717178
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.7815778272523148,2.7014962455330385,0.5196680723897329,3.0434875821148966
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.795590067375523,1.7666484723467257,0.16573152236983835,3.4254486123812073
-CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.8074589077168026,1.1449627881453102,0.5266130575383507,3.0883047578952545
-CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,1.8277766335286478,2.839351425563838,-0.06499733701923693,3.7205506040765326
-COP(=O)OC,1.8279105472397785,0.04158425126817697,-0.6443340832122497,4.300155177691806
-Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.8307136004539832,1.0855457707987952,0.2832342982284275,3.378192902679539
-ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.851906374011737,1.458183705956146,0.591492589949155,3.112320158074319
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,1.8614481416946163,2.4732602189766197,0.2473945660653858,3.475501717323847
-O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,1.87217559199679,1.7871861885535514,-0.6705739491312015,4.414925133124782
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.8831610025677115,2.086832774211438,0.48333227757838837,3.2829897275570348
-ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,1.8971853202673066,0.7139468805215903,0.6622816199475621,3.132089020587051
-Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.9025159508742326,2.100015437450609,0.4284122238321677,3.3766196779162976
-Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,1.9099779703588244,2.004066604522654,0.6059603892466172,3.2139955514710317
-CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,1.9121399205505902,2.535123128541814,0.3771561192068269,3.4471237218943536
-ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,1.9128848268316967,2.1973836067160732,0.08744309210899726,3.738326561554396
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.912902618331208,1.7843888703871507,0.21884086558512883,3.6069643710772867
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.9599632764430135,2.2700099715097792,0.7309889832139598,3.188937569672067
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.9673021533881685,0.5918350597992886,0.4034226943039847,3.531181612472352
-CCOP(=O)O,1.978023671262157,-0.5604685709801248,0.5450293669199906,3.4110179756043237
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,1.985706373091288,2.3299703776416365,0.5468970802725801,3.424515665909996
-COC(=O)C=C(OP(=O)(OC)OC)C,1.9858909311194362,2.8064580114337825,0.24747343232003471,3.7243084299188376
-CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.9904611954951374,1.3996588688637353,0.47651522282937986,3.504407168160895
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.9938083115298457,2.303556236861001,0.632616212422016,3.3550004106376754
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.9971075931020605,1.723342922261923,0.4739219215863262,3.520293264617795
-CSc1ccc(cc1C)OP(=S)(OC)OC,2.011034491151231,2.689282029336228,0.5815405624142271,3.4405284198882344
-CC1OC(C)CN(C1)C1CCCCCCCCCCC1,2.018512220016835,0.3159000388714622,-2.0016013474628704,6.0386257874965406
-C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,2.032758197249198,2.7420815496859414,1.2097277190059579,2.8557886754924384
-CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.0465449225178447,2.3806193392221147,0.08840889879243408,4.004680946243255
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.102720515228063,2.305860052357369,0.8232207382833785,3.3822202921727476
-CCSCCSP(=S)(OCC)OCC,2.1103239160121636,3.438385878959815,0.3301542820636827,3.8904935499606443
-CNC(=O)C=C(OP(=O)(OC)OC)C,2.1147318619632216,2.6954017736563625,0.6545544758131765,3.5749092481132667
-CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,2.123829757547929,2.640031784174095,1.2803135754719,2.967345939623958
-CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.1259146656679007,2.8125920975774465,1.0831870860760793,3.168642245259722
-CCOP(=S)(SCSC(C)(C)C)OCC,2.2211493084832035,3.5709705331517814,0.2568837914151445,4.185414825551263
-COC(=O)/C=C(/OP(=O)(OC)OC)\C,2.2212791792893354,2.8064580114337825,0.4996560752090069,3.942902283369664
-COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,2.2282127569876047,0.8082696066371436,0.7205204437073032,3.735905070267906
-COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.275404265818225,2.67993684040502,0.8422079407229002,3.70860059091355
-CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.282546281013784,2.1632497125104866,0.6748418308052933,3.890250731222275
-CNC(=O)CSP(=S)(OC)OC,2.3060162938365596,2.962374330085281,1.0669760920563172,3.545056495616802
-CCOP(=O)(SC(CC)C)SC(CC)C,2.3194412235810904,3.0598482394569304,0.5024533781765481,4.136429068985633
-COP(=O)(NC(=O)C)SC,2.34749062504723,1.2918419668114822,-1.022246548499655,5.717227798594115
-COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.3898085771714186,3.0223586898833017,1.0094113339950228,3.7702058203478144
-S=C1NCCCN1,2.390412801985907,1.34157008240595,,
-NC(=S)NNC(=S)N,2.3904128019859074,-0.7996024258846957,,
-[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],2.4069485691365715,-0.5664846315071651,0.9493571072441309,3.864540031029012
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.4336112067494957,1.730499539157225,0.8181996826358509,4.049022730863141
-CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.4476587976879918,1.8436697332452026,1.7238078805430137,3.17150971483297
-OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,2.4666322356881727,2.804590566004922,0.7010481057723716,4.232216365603974
-CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,2.4766186828261607,1.4232556456725831,1.472614491351066,3.4806228743012557
-CCP(=S)(Sc1ccccc1)OCC,2.4962252086018744,1.9427021271839109,0.6179820352421075,4.374468381961641
-CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.5187418309796543,1.4477577716432979,0.9582763795346354,4.079207282424673
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.5301602434358723,1.9296681814287735,1.2828893034725446,3.7774311833992
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.5385292121308836,2.30671720992754,1.0094721259340802,4.0675862983276865
-CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.5394050280479163,1.890691494753251,1.5347669501457983,3.5440431059500344
-CNC(=O)CCSCCSP(=O)(OC)OC,2.5778741717135465,2.7260038862407203,0.3974283418650204,4.758320001562073
-CCCSP(=O)(SCCC)OCC,2.6334950605530407,1.997013659143215,0.9653649591322446,4.301625161973837
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,2.703189541429479,2.7553159367231137,1.257612348183345,4.148766734675613
-COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.7492501168671035,2.574873529491226,1.251664706647413,4.246835527086795
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,2.7915384418559293,3.5323677092073256,1.6021088839037474,3.980967999808111
-ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,2.7954506728469037,3.740818519614037,1.4025668322249556,4.188334513468852
-CCSCSP(=S)(OCC)OCC,2.8616362886065176,3.211485180279816,1.0905835370280474,4.632689040184988
-N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,2.898482185191011,2.0938643699223247,1.5588105331797628,4.238153837202259
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.925462082455974,4.562186041152654,1.8222485954028815,4.028675569509066
-CCSCCSP(=O)(OC)OC,3.137923245624159,2.8181849850005256,2.32548875738551,3.950357733862808
-ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.419782167847504,3.083217020933727,2.047892140699007,4.791672194996001
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.644479989696106,1.910554141726166,2.534495859798208,4.7544641195940045
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.6771815320591204,3.0473780315254384,2.5654815817162637,4.788881482401977
-ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.686075155062475,2.7357253846684157,2.2069001904339114,5.165250119691039
+C[N]1(C)CCCCC1,-0.4564837711150284,-0.11839701195157529,-1.2540506461294998,0.341083103899443
+COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.3894094818235073,1.3000842641666306,-1.488379990455892,2.2671989541029065
+COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.40170482112025646,0.5244304978725236,-0.20331378220709578,1.0067234244476087
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.4505879438444319,0.3286512527182731,-0.9297971779981761,1.83097306568704
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5174704176880593,1.2698758559694194,0.017118181671745725,1.017822653704373
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.5673267770133072,1.0440453166077193,0.030671832566891544,1.103981721459723
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.5682759537448641,1.8417279953479162,-1.147303708191009,2.283855615680737
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.5794383468632692,1.500120551043568,-0.47514545811233455,1.634022151838873
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5821868826277775,0.27691392283721084,-0.7583573829222893,1.9227311481778444
+CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.6187153955546366,1.7930123052435918,-0.9928047860685697,2.230235577177843
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6564462360302253,1.204123085861569,-0.43913369362676946,1.7520261656872202
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.6588453197521718,1.4432475594325607,0.09070098683869166,1.2269896526656519
+CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.6720069540158988,1.0760827768868946,-1.2282790747865044,2.5722929828183023
+CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.6953202141870661,0.29099307039793554,0.21014764733349445,1.1804927810406378
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.7304363334427151,0.2448724686893053,-1.2103597498190666,2.6712324167044965
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.7378914052598666,0.4613885686555222,-0.3525496586756094,1.8283324691953426
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7555482458124941,0.6687866205177715,-0.7471139332295637,2.258210424854552
+ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.8038710801176221,0.40281883334761076,-0.18512146439994015,1.7928636246351843
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.8402417574704084,0.6934790190863317,0.3786754777225548,1.301808037218262
+CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8868841902441673,1.253093479525902,-0.14274711591395284,1.9165154964022875
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.9677351246684518,0.34459526699145665,0.04553056162186986,1.8899396877150338
+OC(=O)C(Oc1ccc(cc1C)Cl)C,0.9955461440956712,1.5913530743442346,-0.28350181265456587,2.274594100845908
+CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,1.0244020567794645,0.9654517529015312,0.380780533500658,1.668023580058271
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.071108200096774,1.5947226210669956,0.41141725553915964,1.7307991446543882
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.1133389866550485,2.3457079184197034,0.9437977008856246,1.2828802724244723
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.1173489675704755,1.5497336697290072,0.40109926364797166,1.8335986714929793
+OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.1398473897523569,1.4073569873961393,-1.0572649111176238,3.3369596906223373
+CCNc1nc(NC(C)C)nc(n1)Cl,1.1587505613621794,1.1473611962004826,0.6898662262448538,1.6276348964795049
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.1647860825776644,1.112916569666931,-0.6614091745601773,2.990981339715506
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.1739902884363427,0.446231021019864,-0.27700060835513773,2.6249811852278233
+CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.1753530384218474,1.2267915364902278,0.9652222962957666,1.385483780547928
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.2266643241259165,2.138294674164148,0.6614648605098293,1.7918637877420038
+CNC(=O)Oc1cc(C)c(c(c1)C)C,1.228849942742214,1.286098038116031,-0.33458629149800845,2.7922861769824365
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.2410244406637643,2.1597809534601558,0.24233011594345077,2.2397187653840778
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.2717840633302147,0.8951787961648487,-0.30034412776724717,2.8439122544276767
+OC(=O)COc1ccc(cc1Cl)Cl,1.2903965824234715,0.5520671344078197,0.13369906168946888,2.4470941031574744
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.4575572216521004,1.5738792912533845,0.8538474401537863,2.0612670031504146
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.4773270760988695,1.5561583389288367,0.8520414557358483,2.1026126964618905
+CON(C(=O)Nc1ccc(cc1)Cl)C,1.5228920251829052,2.0307005985741227,0.37029166896409005,2.67549238140172
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5474775316205376,0.8323812299293085,0.9381184985173618,2.1568365647237133
+N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.549603437800714,1.8250684064715574,0.815566035782989,2.283640839818439
+CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.623526826109727,1.549581519063189,1.188899525933145,2.0581541262863094
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.6704801123412765,1.225205758260884,1.4865084368254098,1.8544517878571432
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.834091237605563,2.309954619710552,1.3319719672734738,2.3362105079376523
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8510890068906438,1.9591604053146598,1.717736617504523,1.9844413962767646
+CON(C(=O)Nc1ccc(cc1)Br)C,1.8538504780796292,1.5797464954135645,0.6141407359223952,3.0935602202368635
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.8585191232084395,1.2211327542550814,1.1591012306038144,2.5579370158130645
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.9775960252398304,1.1715755542485882,1.1236391732419282,2.8315528772377325
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.435408990943892,2.1632497125104866,1.4936115921860988,3.3772063897016853
+CCSCSP(=S)(OCC)OCC,3.063482062180425,3.211485180279816,1.7060561051684917,4.420908019192358
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.238495980111839,2.30671720992754,1.3932433009904641,5.083748659233214
diff --git a/data/training_log10-cv-0.id b/data/training_log10-cv-0.id
index e167ced..1aa42ca 100644
--- a/data/training_log10-cv-0.id
+++ b/data/training_log10-cv-0.id
@@ -1 +1 @@
-58a1e21ba8ae8b489134a87e
+58a2f585a8ae8b161ed85090
diff --git a/data/training_log10-cv-1.csv b/data/training_log10-cv-1.csv
index 86b3795..db88cc8 100644
--- a/data/training_log10-cv-1.csv
+++ b/data/training_log10-cv-1.csv
@@ -1,634 +1,58 @@
 SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high
-OCC(CCl)O,-0.9707911381611163,1.28425735093239,-2.115528623885639,0.17394634756340643
-OCC(CO)O,-0.9413815086006493,-1.8735472827377653,-2.5470185123347324,0.664255495133434
-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,-0.895085458736845,-0.1491266997426143,-2.544402909384642,0.7542319919109522
-CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,-0.770888285233143,0.47171335503894035,-1.3789864311820421,-0.1627901392842439
-NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.6871464313519101,0.5145909236774223,-1.7727191464665095,0.3984262837626892
-CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.5420512971731719,-1.2234180569052944,-2.5773842878060433,1.4932816934596993
-OCCNc1ccc(cc1OCCO)N(=O)=O,-0.5052170581552596,0.024388995821753138,-2.4981736682006694,1.48773955189015
-CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.4495108251445931,-1.2981322917796099,-2.3269130269838874,1.4278913766947012
-O=C1OC(=O)c2c1cccc2,-0.43027976836539006,-0.9031171295488665,-2.1609218616120183,1.300362324881238
-CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.4268875639324976,0.29065370490612896,-2.5396365269319165,1.6858613990669211
-ClCCP(=O)(O)O,-0.4264812456047875,0.01317015194810528,-1.038487081209595,0.18552459000001997
-Nc1ccc(c(c1)N)O,-0.4104504343790045,0.6959836634792338,-1.831254780431957,1.010353911673948
-Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,-0.3892146805494954,0.26105304667829976,-1.5904986437096373,0.8120692826106466
-NC1=C(Cl)C(=O)c2c(C1=O)cccc2,-0.3889046418066561,1.8563607647254567,-2.152157004268687,1.3743477206553747
-CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,-0.3716169155459931,1.6306542448653294,-2.0232265988340905,1.2799927677421041
-CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,-0.3601682952361164,0.49322784366936995,-1.7856514934163865,1.0653149029441535
-CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.32786437291687104,-0.3335681749239878,-2.3067513224140628,1.6510225765803208
-C[N]1(C)CCCCC1,-0.30109578582612123,-0.11839701195157529,-1.5499135268132476,0.9477219551610052
-CC1CCC(C(C1)O)C(C)C,-0.2624927813642775,-0.5791888919086445,-2.1003680178568076,1.5753824551282525
-CCCOC(=O)NCCCN(C)C.Cl,-0.24842525359827383,0.17556824925514547,-1.511767826721954,1.0149173195254064
-ClCC[N+](C)(C)C.[Cl-],-0.24295344014941353,0.10193883123023993,-0.7883686703425196,0.30246179004369245
-CCOC(=O)c1ccccc1C(=O)OCC,-0.2268158586419338,-1.300073495267144,-1.7997165170729867,1.3460847997891192
-CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.20228154902072948,0.00221620394895718,-2.1229637413123195,1.7184006432708605
-OC(=O)c1ccc(cc1N)N(=O)=O,-0.19427004759025834,-0.8133274093241547,-1.692816278187841,1.3042761830073244
-Clc1ccc(c(n1)C(=O)O)Cl,-0.1884354303514144,0.10720996964786836,-1.7393154285979513,1.3624445678951225
-CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,-0.14938309358447668,1.5677685143097857,-2.0559241980780625,1.757158010909109
-OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,-0.14801920150040324,-0.08253405287271362,-1.0229359127310087,0.7268975097302022
-O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,-0.1338986430338923,-0.24373236455264888,,
-CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,-0.10054231102282876,-0.9503599855766129,-1.878910503296191,1.6778258812505336
-OCC(C1OC(=O)C(=C1O)O)O,-0.09658833450140505,-1.0921270756293922,-3.7096328396000007,3.516456170597191
-Oc1ccccc1,-0.08540836755885929,-0.5629111450476486,-1.8007049576591279,1.6298882225414093
-Oc1cccc2c1nccc2,-0.057207004164007515,0.00650645523101598,-1.4569786978611121,1.342564689533097
-Oc1ccccc1c1ccccc1,-0.040353045660242386,-0.4941128329258674,-1.3371344640553884,1.2564283727349037
-COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,-0.025110492583333626,0.829269030662141,-1.540649138063732,1.4904281528970647
-OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,-0.024663256878360042,3.207356212694859,-1.9868478969350862,1.9375213831783662
-Oc1ccc(c(c1)C(C)(C)C)O,-0.017320354955195218,-0.1315224289130697,-1.2664705518589447,1.2318298419485543
-CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,-0.015070267124624287,1.2405588028663024,-1.3521324566956958,1.3219919224464471
-CCCOC(=O)c1cc(O)c(c(c1)O)O,-0.011302765107463196,-0.6097651056927426,-2.280780900157852,2.2581753699429252
-CCCOC(=O)NCCCN(C)C,-0.007896212213154837,-0.557735717818272,-0.9734026978469903,0.9576102734206806
-OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-0.005515831148630828,0.08181233864107436,-1.5443102823989487,1.5332786201016873
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,-0.004525622447549446,0.4613885686555222,-1.3592098637847156,1.3501586188896169
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.005347918415067044,1.750413334955077,-1.856231054257385,1.8669268910875192
-CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.015358445890369367,1.1520080543334354,-0.9849550796658096,1.0156719714465483
-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,0.027463929127743564,1.539447927138442,,
-O=Cc1ccco1,0.027463929127743564,0.2045023300575414,,
-CSc1nnc(c(=O)n1N)C(C)(C)C,0.027463929127743564,1.1726371897097654,,
-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,0.027463929127743564,-1.0215200641140327,,
-Oc1noc(c1)C,0.027463929127743564,0.0003866941933463142,,
-CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.027463929127743564,0.8708047366662293,,
-CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.027463929127743564,0.9574638632778565,,
-ClCC=CCl,0.027463929127743564,1.3376388791974851,,
-CC1OC(C)OC(OC(O1)C)C,0.027463929127743564,0.6025814576486522,,
-OC(=O)C=CC(=O)O,0.027463929127743564,-0.9690989294838307,,
-[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.027463929127743564,0.2746274885785479,,
-CNC(=N[N](=O)[O])NCC1COCC1,0.027463929127743564,-0.6902669794624975,,
-CC(=C)C(=O)O,0.027463929127743564,-0.4594980326196918,,
-CN(NC(=O)CCC(=O)O)C,0.027463929127743564,-0.48205851709131187,,
-ClC=C,0.027463929127743564,1.6819157859967353,,
-Oc1ccc(nn1)O,0.027463929127743564,-0.6494127520818966,,
-ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.027463929127743564,2.8917394950235265,,
-COc1ccc(c(c1)OC)N,0.028260148603989954,-0.2557065825826247,-1.481662420553112,1.5381827177610918
-CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,0.0329158196374588,-0.07509896249967626,-1.3554584843169493,1.421290123591867
-COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.04302753462933855,1.8865580460346785,-1.3826231029872253,1.4686781722459024
-CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.053926817932095535,0.7526160071097443,-1.4143783749808858,1.5222320108450769
-CSC(=O)c1cccc2c1snn2,0.06418482302563436,0.33646868040700656,-1.9120938754948062,2.040463521546075
-ClCC[N+](C)(C)C,0.06808750683951369,-0.025387799890407722,-1.419327182164968,1.5555021958439954
-O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.07028974559623256,2.4426251517586928,-2.085637031207453,2.226216522399918
-COC(=O)c1ccccc1C(=O)OC,0.07736882812175906,-1.0128372247051722,-1.5600526809276367,1.7147903371711548
-CCCOC(=O)c1ccc(cc1)O,0.0853256926775034,-0.9203372888854956,-1.8751577063045495,2.045809091659556
-COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.11061607804062523,0.6716023589026847,-1.5250999544436876,1.7463321105249383
-OCCO,0.11339539247849291,-1.1709068089307477,-2.7362335635490744,2.9630243485060603
-CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],0.11814047582987419,-0.07532793416325864,-1.280524325468122,1.5168052771278702
-COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.12013488157296787,0.7609258617641064,-1.3460048537638964,1.5862746169098323
-c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.12298570874933847,3.066963437904847,-1.5550906330695824,1.8010620505682593
-Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.1283386005600097,0.6485515770908835,-1.4403930134131435,1.697070214533163
-ClCC[N](C)(C)C,0.1297485241126778,-0.3507905474264569,-1.2223658362475391,1.481862884472895
-CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,0.13848562366154213,-0.6264019650606861,-1.3223774259157874,1.5993486732388718
-COC(=O)c1ccc(cc1)C(=O)OC,0.14043547904339443,0.19130299738850176,-1.5695873726979768,1.8504583307847655
-CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.14081217822904896,-0.2291345059654671,-1.1753327435591332,1.4569571000172312
-COc1c(Cl)ccc(c1C(=O)O)Cl,0.14186105972185184,0.28377121583005716,-1.484445528769976,1.7681676482136799
-COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.14577456993984206,0.22228326139037405,-1.2500344256809215,1.5415835655606056
-OC(=O)CNCP(=O)(O)O,0.15438269350276548,-0.745051357794347,,
-CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.15552958227835853,0.742513420926119,-1.0734429443317954,1.3845021088885123
-C[N+]1(C)CCCCC1.[Cl-],0.15788868025102012,-0.45648377111502847,-1.1621688535602792,1.4779462140623196
-Clc1cc(N)c(c(n1)C(=O)O)Cl,0.16855373129492857,-0.6840010770259624,-1.0727767930493657,1.4098842556392228
-O=C1CCCCC1,0.1715941600315024,-0.9671827907251261,-1.8217139201700094,2.164902240233014
-CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17287932688685084,0.5949156754237579,-1.3500322125619768,1.6957908663356787
-[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.19022169661892893,0.8854890951511256,-2.055876464468119,2.436319857705977
-COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.1908354031827018,1.5156004979460933,-1.212887988847964,1.5945587952133675
-CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.20518411787057833,1.050863812602303,-0.8424248471837513,1.2527930829249079
-OC(=O)c1ccccc1N,0.2055041693252705,-1.3023309286843994,-1.2989038710600438,1.709912209710585
-OC(=O)C1C2CCC(C1C(=O)O)O2,0.21336703998105,0.20919427624554426,-0.5887414859794077,1.0154755659415078
-CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.22132088728723706,-0.20016624636310748,-1.7209799467916937,2.1636217213661677
-CC=Cc1ccc(cc1)OC,0.2279166999973049,-0.3657125618924928,-1.2402990330716386,1.6961324330662486
-COC(=O)c1ccccc1O,0.2283491461172793,-0.3740330955456876,-1.5210458962943054,1.977744188528864
-OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0.23072676189190888,-0.12313266431090161,-1.5272589908523482,1.988712514636166
-CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.23997756707541118,0.5209576284133699,-1.4463619400425995,1.926317074193422
-COC(=O)c1ccc(cc1)O,0.25037225876252306,-0.9938284615355355,-1.611938143538802,2.112682661063848
-CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,0.2577146285600159,-0.2269863455252203,-1.4030404986324396,1.9184697557524713
-Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.26677803805961603,0.926061809364747,-1.1252793484534913,1.6588354245727235
-Clc1cccc(n1)C(Cl)(Cl)Cl,0.27119920462271646,2.363431871892868,-1.0710426846415708,1.6134410938870039
-Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.2715832471561647,-0.8280021578068849,-0.8833775022793897,1.4265439965917193
-COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.2720789084880422,0.5244304978725236,-1.278748172242084,1.8229059892181683
-OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.27409367015705566,1.6296719922204896,-0.8280736703155801,1.3762610106296913
-Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.2851910641497158,-0.5235904048292048,-1.511931053618244,2.0823131819176757
-NCCNc1cccc2c1cccc2,0.2871789510937937,0.37248052866231735,-1.0515751786039662,1.6259330807915535
-c1ccc(cc1)Nc1ccccc1,0.2885268222406146,0.7838147697594608,-1.5618925699612205,2.13894621444245
-Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.2961632918520455,0.074095155651381,-1.080309978629991,1.6726365623340818
-CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.2995087770083648,0.3305121940113845,-0.5542018045916512,1.153219358608381
-CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,0.29964347018434645,-0.6072297750805989,-1.3874677891873692,1.9867547295560621
-CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],0.3035940583465616,-0.2727695865517595,-0.43347726102326345,1.0406653777163868
-COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,0.3113758536913452,-0.6343160172184156,-1.2239216873606231,1.8466733947433134
-CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.3166523156898256,0.6595162253742823,-1.0104096741778605,1.6437143055575116
-COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.3198656016588174,0.3014732021092552,-1.0331091417982234,1.6728403451158584
-CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.32053441174692027,-0.2818738568701229,-1.4498919415463318,2.0909607650401725
-O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.32469607774325515,0.6898804626531899,-1.5699032455764184,2.219295401062929
-COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.3456506353336827,0.10690988899790645,-1.243238693951004,1.9345399646183692
-O=N(=O)c1cccc2c1cccc2,0.34852047803658803,0.020984577481043508,-1.1898189591115795,1.8868599151847556
-COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.3553847932811696,1.2066217621691122,-1.2004484527572987,1.9112180393196379
-Cc1cccc2c1n1cnnc1s2,0.3617878905898829,0.8238389774355175,-0.9613976389146902,1.684973420094456
-CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.36201965279034776,1.0968340181230818,-0.8194072684321679,1.5434465740128633
-Nc1ccc(cc1)O,0.36579869444657503,-0.7983951029360405,-1.2038149078711864,1.9354122967643363
-CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.36670948176384216,-0.1774499209718248,-1.3609129581495814,2.0943319216772656
-OC(=O)C(Cl)(Cl)C,0.3698070716701861,0.5808563566408473,,
-COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.37505208682872077,0.9853114881276623,-1.01856933631091,1.7686735099683517
-O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.3768827588399682,0.014905998457995392,-0.8273688824864354,1.5811344001663716
-N#CCNC(=O)c1cnccc1C(F)(F)F,0.3773502508524844,0.7157046517694734,-1.5454325202858306,2.300133021990799
-COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.3846438876507821,0.12325116643447916,-1.2747818099124395,2.044069585214004
-COc1ccc(cc1)N,0.3868239692680355,-0.5853366276411315,-1.0530528115067275,1.8267007500427985
-COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.3877147544498625,-0.04743064015554219,-0.9979351539742052,1.7733646628739301
-CCCCSP(=O)(SCCCC)SCCCC,0.3890332189277538,2.4007284258395325,-0.7783099373677315,1.556376375223239
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.4032021554051291,0.10815045306512698,-0.9813878503864488,1.787792161196707
-O=C1NS(=O)(=O)c2c1cccc2,0.40723696991801,-1.293649779215835,-1.1205335679322943,1.9350075077683144
-Oc1ccc(c(c1)C)C,0.4072536805168838,0.9408153823686288,-1.007204713848292,1.8217120748820597
-OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.40786317456148863,0.8694411001359859,-1.1717786648831248,1.9875050140061021
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.41116135075203486,0.5521445556544645,-0.841343979839215,1.6636666813432848
-CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.4143207510433222,0.1213920435061682,-1.5695949175292188,2.398236419615863
-c1ccc(cc1)c1ccccc1OCC1CO1,0.41773505078956386,-0.3443333156812774,-0.9384468732541236,1.7739169748332513
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.4242991425187709,1.4860902121726176,-0.6863411264524558,1.5349394114899977
-CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.42485111108462303,1.253093479525902,-1.0088191148191106,1.8585213369883564
-Nc1ccc(cc1)Cl,0.42497573056279225,1.1682256940684133,-1.022267403470979,1.8722188645965638
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.4264274006474792,0.3286512527182731,-1.0211607026242833,1.8740155039192419
-N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.427841786577392,1.5826913481762692,-0.7644924015045789,1.620175974659363
-COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.436084588364748,0.9526861841846117,-1.6286540888941843,2.5008232656236804
-OC1CC2(O)CC(O)C(C(O2)(C)CC(C=CC=CC=CC=CCC(OC(=O)C=CC2C(C1)(C)O2)C)OC1(C)OC(C)C(C(C1O)N)O)C(=O)O,0.436906821285661,0.9925936484963287,-0.538559591320221,1.412373233891543
-COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.4505258215467141,0.26235420943811166,-1.0127590619762887,1.9138107050697168
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.457171551392738,-0.07114529045108281,-1.0190689742354766,1.9334120770209529
-OC(=O)CCl,0.461102318563586,0.4982973080098996,-0.030476300781021703,0.9526809379081937
-COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.46273993317806167,1.500120551043568,-1.1318142956688475,2.057294162024971
-COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.4634117467774503,1.6343809977454966,-0.9277923511858008,1.8546158447407015
-CCCCOCC(OCC(O)C)C,0.46822497389113676,0.17218502835569832,-1.2657076887115457,2.202157636493819
-ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.4701569724762277,0.6934790190863317,-0.7481835092171639,1.6884974541696192
-CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.47099947448188,0.29099307039793554,-1.19944130731096,2.14144025627472
-Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.48155890976292703,0.4343882750979413,-0.6284870560810515,1.5916048756069054
-ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.4823578716048226,1.4152669128460449,,
-Cc1nnc(c(=O)n1N)c1ccccc1,0.4839097583839782,0.7244210611496396,-0.8096734167890767,1.777492933557033
-CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.49733582096891654,1.1405974821668619,-0.8535480267616993,1.8482196686995322
-CCOc1ccc(cc1N)NC(=O)C,0.5002288609394199,-0.7854010249923875,-1.0926366020455573,2.0930943239243973
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.5095502762648562,-0.12749354475678243,-0.7160484978971507,1.735149050426863
-CC(Cc1ccccc1)N,0.5136650033487811,1.4320213492988039,-0.9454643334399231,1.9727943401374852
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.5293370810266633,-0.4402319362267889,-0.5677686434234188,1.6264428054767455
-COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.5299220744932227,0.8115777853641719,-0.7685411801568631,1.8283853291433085
-CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.5300426121880375,0.6897954111019945,-0.7559726330878076,1.8160578574638826
-CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.5304133888983616,0.5124727267156218,,
-CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.5342282061932054,0.6335399283045177,-1.2785519397016967,2.3470083520881078
-CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.535709953447821,1.138298355243177,-0.7015575860046269,1.772977492900269
-COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.5382098075426484,-0.40196888769519956,-0.8673948370065078,1.9438144520918046
-COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.5441405043996459,1.2508978152709322,-0.9023372619912566,1.9906182707905484
-O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.5461938088794368,0.7289022077868816,-0.9578588369685034,2.050246454727377
-NC(=N)NCCCCCCCCCCCCOC(=O)C,0.5492547866052873,0.9931062920520995,-1.5852312322211517,2.683740805431726
-C=Cc1ccccc1,0.5506129810665834,-0.43719545247852387,-1.4604589165568125,2.561684878689979
-O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.5571850988934612,1.1940711751182476,-0.7349133022744294,1.849283500061352
-COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.5580717399338293,0.9664819031399827,-0.34940414186588464,1.4655476217335432
-OC(=O)Cc1cccc2c1cccc2,0.5606773423045464,-0.0812392609116973,-0.67576055624774,1.7971152408568327
-COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.5627658440032541,0.0940800532173745,-1.1172824088541897,2.242814096860698
-O=N(=O)c1ccc(c(c1)N)C,0.5700429125822338,1.279187677997853,-1.1750335867286426,2.31511941189311
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.57288634276268,1.8417279953479162,-0.6990478140106289,1.844820499535989
-COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.5762149503081793,0.9198156615350678,-1.1798833112300666,2.332313211846425
-NCC(c1ccc(cc1)O)O,0.5768604108298068,-0.21274676478407128,-0.6371050847619328,1.7908259064215464
-CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.5799987818552367,1.2338475101405761,-0.6650013481179441,1.8249989118284176
-CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.5838154261556486,0.18420980481719604,-1.7166799220130535,2.8843107743243506
-CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.5908321052047493,0.8640764377019816,-0.6444260801576273,1.8260902905671257
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.5954309017718181,-0.7065214948994436,-0.8081858127019425,1.9990476162455786
-CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.5998153086351229,0.8090077671685814,-0.7563094877533182,1.955940105023564
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.6014954041268068,1.1902114152572187,-0.7310583999207758,1.9340492081743894
-[O-][N+](=O)c1cnc(n1C)C,0.6120355767144978,0.9735075929471604,-0.5980173522583712,1.8220885056873668
-ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.6165046785181022,0.6765828786495807,-0.55129018405124,1.7842995410874445
-Clc1cccc(c1)c1ccccc1,0.633983619805002,1.6736026866528875,-0.7892365553781391,2.057203794988143
-O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.6344399179181721,0.2978797847408851,0.014672102454222902,1.2542077333821213
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6409864302425355,0.6687866205177715,-0.6799069808423265,1.9618798413273977
-ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.6508302137422748,0.8511401782561373,-0.4401675598068395,1.741827987291389
-CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.65412928396399,1.1883104891669372,-0.6057744552048471,1.914033023132827
-Nc1ccc(c(c1)N(=O)=O)N,0.6551113392288461,0.24556756610630756,-1.1346534431235968,2.444876121581289
-COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.656931233655112,0.8496734635012924,-0.4343394297112769,1.748201897021501
-COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.6576956265339768,0.8409745087750948,-0.8401481849577652,2.155539438025719
-CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.6579579031854913,0.8244012204816238,-1.072227289551349,2.3881430959223313
-Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.65825167135586,1.0749534075166756,-0.8196733395627528,2.1361766822744728
-COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.6591488056925003,2.197760066703943,-0.9006689636717431,2.2189665750567436
-CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6655674242101078,0.9296503667570981,-0.7115924781746082,2.042727326594824
-COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.6678820212764974,1.7416261510318811,-0.278692503469975,1.6144565460229698
-ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.6726872501261217,0.40281883334761076,-0.6368184284812625,1.982192928733506
-O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.6791260724183373,-0.14983469671578495,-0.8982719151069251,2.2565240599435996
-CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6796570730409465,0.8541512434094563,,
-CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.6863098864876984,1.558351987474352,-0.7286763513810439,2.1012961243564408
-CN1CCC(CC1)C1CCN(CC1)C,0.694095736406933,1.8027121763991545,-0.9460250412263983,2.334216514040264
-Cc1cccc(c1O)C,0.7008491961123947,1.3087946941073485,-0.6008488044031545,2.002547196627944
-COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.7013439331812296,0.27691392283721084,-0.35346233760221224,1.7561502039646713
-Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.7046620282741348,2.379457960150401,-0.8046978100633154,2.214021866611585
-[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.7090735327179805,1.2044119266519366,-0.49662471286873133,1.9147717783046923
-CC[N](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(C)C)C=C1)Cc1cccc(c1)S(=O)(=O)O,0.7096895859432817,-0.004321373782642578,-0.4065511625724272,1.8259303344589906
-CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.7103241746733764,0.7554012986711326,-0.4918904433745952,1.912538792721348
-Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,0.7154426333740324,-0.18500355649180514,-0.33290554424451446,1.763790810992579
-CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.7172750865538059,0.5889412820108947,-1.3034810319554544,2.738031205063066
-COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.7177276083114822,0.6502369560120504,-0.37794722576736384,1.8134024423903283
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7254270211781797,0.6990959232648295,-0.5963012513215677,2.0471552936779274
-CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.7350825093509759,0.23355225509997868,-0.7998875022382488,2.2700525209402005
-CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.7373475672030053,1.5359130396208096,-0.4707855270797322,1.945480661485743
-COP(=O)(SC)N,0.7404076302436915,2.687209307853558,-1.609634279862761,3.0904495403501437
-OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.7404126388427885,1.130222820427892,-0.3320980796787476,1.8129233573643246
-COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.7406150842781991,0.19703481698704578,-1.0466177127938623,2.5278478813502607
-COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.7442504013717144,-0.143545627238422,-0.6550897595481484,2.1435905622915774
-CC1OC(C)OC(C1)OC(=O)C,0.7445904883408149,0.1441236220474085,,
-COCCN(c1c(C)cccc1C)C(=O)CCl,0.7477686897382606,0.21190236661970266,-0.23608341012683687,1.7316207896033582
-NC(=N)NCCCCCCCCNC(=N)N,0.7496540270970625,1.0914077611524307,-0.7075155969423429,2.206823651136468
-CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.7596212141531301,0.6289117435565361,-0.4755930656895747,1.994835493995835
-ClCC(=O)c1ccc(cc1)NC(=O)C,0.7619073937721613,-0.8730472649380243,-0.3169413139397589,1.8407561014840814
-OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.7630336710365689,0.19339272766191082,-0.4597692589754302,1.9858366010485682
-Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.7649115438096357,0.6216929651431873,-1.5133037163620937,3.043126803981365
-N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.7704862825110392,0.3475367308737387,-1.0530989639518866,2.594071528973965
-COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.7708792812948242,1.1443173332617613,-0.9924364771503207,2.534195039739969
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.7741818002920237,1.2698758559694194,-0.23973590469804618,1.7880995052820934
-O=C(C1=C(C)OCCS1)Nc1ccccc1,0.7758002940468436,1.1761497473981843,-0.6182535841981092,2.1698541722917963
-CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.7789225016572453,2.0436874691588054,,
-CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.7952850202678614,0.8328895214033427,-0.42672331622021686,2.01729335675594
-CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.8003829110341018,0.3050966001866355,-0.9513666751289035,2.552132497197107
-CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.8046155665345629,2.4456562348692845,-0.5660394308110706,2.175270563880196
-CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.8053491686345036,0.7564658981679381,,
-CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.8069080389651369,1.2578957329638771,-0.5519735272032933,2.165789605133567
-CNC(=O)Oc1cccc2c1cccc2,0.8109350144250098,0.5255214895917043,-0.5550746157903357,2.176944644640355
-OCCn1c(C)ncc1[N+](=O)[O-],0.8199985068683089,0.05729763111133231,-0.34920094433551596,1.9891979580721337
-CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.8210251054533128,1.4183119750954112,-0.5848820383362906,2.226932249242916
-CC(OC(=O)Nc1ccccc1)C,0.8314110588144612,0.7909678031634652,-0.5695375906392723,2.232359708268195
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.8326000570896083,1.4432475594325607,-0.6791608435495052,2.3443609577287217
-Cc1ccc(c2c1cccc2)C,0.8337372584791177,0.7623808700538108,-0.5684734321651338,2.235947949123369
-Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.846366370461431,0.8012879425395989,-0.5886277183705311,2.281360459293393
-C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8473522410241132,1.0914292030286552,-0.1042547056442793,1.7989591876925057
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.8508957320412897,1.0440453166077193,-0.43158158401505087,2.13337304809763
-CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.8534205046444463,1.1227611514363303,-0.4972128852006432,2.204053894489536
-C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.8569855765472653,1.4329265583997897,-0.4379754320348349,2.1519465851293655
-CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.859696833736881,1.9724057881737742,-0.7328843807355182,2.4522780482092803
-CCOC(=O)C1OC1(C)c1ccccc1,0.860895057364604,0.0713276803117519,-0.5291744289897607,2.2509645437189687
-CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.8609390464519595,0.6330356796840821,-0.6174495027664644,2.339327595670383
-CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.8636725915622391,0.596057844345424,-0.19888657165301937,1.9262317547774974
-CCNC(=O)NC(=O)C(=NOC)C#N,0.8708047366662293,0.8156209193414036,,
-Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.8712382420137945,1.2121139742688225,-0.59688295152836,2.339359435555949
-Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.8723173464729963,1.4216129602890024,-0.5977865005635863,2.342421193509579
-COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.8728262696846768,1.0477404634091794,-0.41368515438646536,2.159337693755819
-CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.8729731260695837,1.3372138456888123,-0.775142252914542,2.5210885050537093
-ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.8747048984208539,2.0980543258392204,-0.5835633497271819,2.3329731465688894
-Oc1ccc(cc1Cl)C(C)(C)C,0.8770132672962522,-0.06807448990764815,-0.6820465130125969,2.436073047605101
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.8791912349164136,1.5534473004973242,-0.6599621441934546,2.4183446140262816
-CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.8807366324874748,1.2961242226802938,0.015353225661520975,1.7461200393134286
-CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.8811567184257476,0.794903952421516,-0.3675883880658217,2.129901824917317
-Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.8859341246215598,1.425436324184721,-1.2430960602374892,3.014964309480609
-CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.8873803063113546,1.9104702234118585,-0.3652596642592023,2.1400202768819114
-CCCN(C(=O)SCc1ccccc1)CCC,0.8893855888404861,2.03861687869583,-0.3885167436385989,2.1672879213195713
-CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.8897921638292514,1.1560388165278184,-0.17083667326940022,1.950421000927903
-Cc1cc(C)nc(n1)Nc1ccccc1,0.8904016717284544,-0.04497070529276922,-0.512110480662155,2.292913824119064
-CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.8925703385556493,0.9018410165394664,-0.22450572133220092,2.0096463984434996
-O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,0.8940680865080254,1.1194783296682078,-0.7223941915062319,2.5105303645222827
-CCc1ccccc1,0.89689786264908,-0.5112953603900519,-0.35901070735915375,2.1528064326573135
-N=C(NC(=N)N)NCCc1ccccc1,0.9008151629944093,0.4489771869661306,-0.30406768073788715,2.1056980067267057
-[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.9027778987218475,1.1772175409292547,-0.10325335599776042,1.9088091534414555
-CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.9030447689355179,0.5949126228338617,-0.23949924626629637,2.0455887841373324
-Nc1nc(NC2CC2)nc(n1)N,0.9047380964700885,0.535979488431033,0.067186710950499,1.742289481989678
-COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,0.9050216908965811,-0.39915433395821653,-0.5468742804261741,2.3569176622193364
-CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.9066131755242912,1.0760827768868946,-0.381226764745378,2.1944531157939604
-C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9086858713605497,0.8800878398672254,-0.12438038440458521,1.9417521271256846
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.9104802134568298,1.1745924772260374,-0.32963573054522965,2.150596157458889
-O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.9128148604549164,1.187507779053734,-0.23383010129100912,2.059459822200842
-Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.9131633966160686,-0.49516954484866715,-0.8693183155246151,2.6956451087567523
-[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.9200021789224692,-1.2528772925637603,-0.4554694003177463,2.2954737581626845
-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.9227116137862051,1.5468761176844468,-0.4262363209340879,2.271659548506498
-C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.9227753048934282,1.212185432936977,-0.04584270937821222,1.8913933191650685
-Clc1ccccc1,0.9232918511815086,-0.027797943350299427,-0.41137951608577283,2.25796321844879
-COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.9277298728150555,0.7455486046549836,-0.18527884068369616,2.040738586313807
-CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.9296483482600035,1.0375833065542488,-0.6315255840155087,2.490822280535516
-CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.9321769239773405,1.6420651529995463,-0.19309126306695257,2.0574451110216336
-[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.9321981306315879,1.3505969838253369,-0.08151036465600559,1.9459066259191813
-CC1=CC(=O)CC(C1)(C)C,0.9336167238978367,-0.1123368357453173,-0.018424087552906587,1.8856575353485798
-O=C1CCCCCN1,0.9341987008948578,-0.04324435400848393,-0.9664289197292593,2.8348263215189746
-CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.9406424418503039,0.1903762584868273,-0.49587544539365,2.3771603290942576
-CC(NC(=S)[S])CNC(=S)S[Zn],0.9473376610141144,1.7630850363724944,0.10958345527224223,1.7850918667559865
-CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.9491960557679333,1.4915914964033394,,
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.9590915772291542,1.204123085861569,-0.6362754309953706,2.5544585854536788
-NC(=O)c1c(Cl)cccc1Cl,0.9598644197014677,1.0332999123599014,-0.542343066740263,2.4620719061431986
-CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,0.9600720126768856,1.846185135655471,-0.44848356525723254,2.3686275906110037
-Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.9622770696854968,2.080976620995296,-0.5599083843893393,2.4844625237603326
-CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.9652226385073656,0.0840200858597756,-0.7448710099310506,2.675316286945782
-Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.9666578765721873,1.062701827638619,-0.475168527377707,2.4084842805220816
-O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.9670847982281274,0.12242134816022694,0.012819037470278571,1.9213505589859763
-CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.9727454380708632,0.835290336460121,-0.7587162200876435,2.70420709622937
-COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.9731517345841448,0.9231048061339493,-0.657333006917583,2.603636476085873
-CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.9735069633810918,0.26229064755923226,-0.35431104805683167,2.301324974819015
-Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.977101000497105,2.992124256232415,-0.6321961280404214,2.5863981290346314
-CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.9786830835147584,1.7930123052435918,-0.17363669937224335,2.13100286640176
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.982044955964711,1.4662426584017179,-0.5681631018670245,2.5322530137964465
-COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.9828864553107948,1.0796261914480385,-0.3360337660623982,2.301806676683988
-CC(c1ccccc1)C,0.9840574507416769,-0.5123601234558565,-0.41205367290765016,2.380168574391004
-Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.9847049643801205,0.7461620686189487,-0.573327403862488,2.542737332622729
-O=C(Nc1cnns1)Nc1ccccc1,0.9886398383660916,0.8657910070679165,-0.269847178763268,2.247126855495451
-Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.9909182089314503,0.6903704997330997,-0.40325331570459366,2.3850897335674945
-CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.9930876073186314,1.4258760926640153,-0.05254280599648897,2.038718020633752
-O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.995272572997013,0.4254131908061819,-0.2682002994431011,2.258745445437127
-O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.997614046299843,1.6278800180616648,-0.43327710892398075,2.4285052015236666
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.0006896642668046,1.1310207139253916,-0.3622055004850717,2.3635848290186807
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.002493701095904,1.1715755542485882,-0.42976482832101826,2.434752230512826
-CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.0042419685905644,1.147770930510307,-0.5054492316815502,2.513933168862679
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.0063329854753331,0.34459526699145665,-0.3725361784220975,2.3852021493727635
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.0077506055658285,1.5893745854018753,-0.31364435517615563,2.3291455663078127
-N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.0082526478644482,2.0938643699223247,-0.4106490994686851,2.4271543951975816
-O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.0130938137414707,1.345446042594121,-0.2525816474733844,2.2787692749563258
-ClCC(=O)N(c1ccccc1)C(C)C,1.0152463365545377,0.9639702693434566,-0.05040309466866577,2.080895767777741
-N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.0200678090754631,3.8661251994963206,-0.3809079118344454,2.4210435299853716
-OC(=O)COc1ccc(cc1C)Cl,1.0210733798643516,1.3619681642499644,-0.4964277667321422,2.5385745264608452
-NC1CCCCC1,1.02123880235111,0.2237441581268812,-1.2943280665250316,3.3368056712272516
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.022895571177487,1.16083631708535,-0.3170063341821665,2.3627974765371405
-CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,1.0232935960464797,0.9654517529015312,-0.39284728771116595,2.4394344798041256
-CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,1.025407755861363,0.4039750104769187,-0.2821014434873508,2.332916955210077
-Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,1.0280043078779317,0.5180846348916255,-0.03823743570606042,2.0942460514619237
-COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,1.0323707563415894,1.044780686600013,-0.5990332244248102,2.663774737107989
-COc1cc(Cl)c(cc1Cl)OC,1.0324686038387472,0.21917163032699746,-0.48560478576489285,2.550541993442387
-Nc1cnn(c(=O)c1Cl)c1ccccc1,1.0329558917729187,0.6070879284481314,-0.7251061635864662,2.7910179471323033
-CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.0361384227551367,1.9613055593086137,-0.45006172938154765,2.522338574891821
-C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.0409000229054426,1.6960699357246314,-0.781451926773532,2.8632519725844174
-OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.0431677835146975,-0.2923668466362255,-0.3522967496638536,2.4386323166932486
-CCN(C(=O)SCC)C1CCCCC1,1.0448902608205588,1.8560488835760365,-0.12351419654037965,2.2132947181814973
-CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,1.0492771884120444,0.29576366269121235,0.27480211236349283,1.823752264460596
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.0544740047756835,0.8215974362153047,-0.5977152740430143,2.7066632835943816
-CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.0556811987102244,1.2827069197448362,-0.5610613593245923,2.672423756745041
-NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.0571101101698013,1.2721660588211523,0.17115481650624265,1.94306540383336
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.0598587636515708,0.8951787961648487,-0.3077186861797794,2.4274362134829213
-NC(=O)c1cnccn1,1.061956055553503,-0.806776718728446,0.19908179514825652,1.9248303159587494
-c1coc(c1)c1nc2c([nH]1)cccc2,1.063849884798629,0.9035418882825467,-0.5122680554126466,2.639967825009905
-CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,1.0670879972096,0.8929820522371902,0.025114857773590016,2.10906113664561
-CCSC(=O)N1CCCCCC1,1.0689527071328613,1.5367491723403042,0.12153409412521832,2.0163713201405042
-Clc1ccc(cc1)Cl,1.071195557860968,-0.3098004456017336,-0.4048883131211958,2.5472794288431317
-CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,1.0738918307341832,0.9910514773227314,-0.30759717913014684,2.4553808405985134
-Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.074903700492722,1.4947007586050614,0.20500790327707807,1.9447994977083658
-N#Cc1c(N)nc(nc1N)NC1CC1,1.075345517196994,0.9368168120324242,-0.13886791877549864,2.2895589531694864
-c1ccc(cc1)c1ccccc1,1.076186900632587,-0.2098365950696554,-0.4085093446512067,2.5608831459163808
-N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.0775391875086149,2.0047071116780755,-0.5997414643464825,2.754819839363712
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.0802415311546705,0.446231021019864,-0.2059479213307549,2.366430983640096
-CCNc1nc(NC(C)C)nc(n1)Cl,1.081476379868916,1.1473611962004826,-0.2144241784088503,2.377376938146682
-CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,1.0826469242664112,1.8330669051288462,-0.2917652589241375,2.45705910745696
-CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.084208175392519,1.1649961134920308,-0.3876069234668571,2.556023274251895
-O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.0860709200187972,1.2728492955894033,0.051887139213097955,2.1202547008244963
-CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,1.0873432360422406,0.36853593732630685,-0.2698993695126066,2.444585841597088
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.0912157250003285,0.1399076639183564,-0.48013106432344754,2.6625625143241045
-CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.0928657023664807,1.302657301989526,-0.07194552145393684,2.2576769261868983
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,1.0975006754038754,0.2448724686893053,-0.11211912517479816,2.3071204759825488
-CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.1011448466073892,1.4631725933182014,0.13281435011664966,2.0694753430981288
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.1024034604320094,0.3390107151296022,-0.05695775314645446,2.2617646740104735
-CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.1051309223517185,0.816844084565987,-0.36434904957073866,2.5746108942741754
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.1121136686675859,1.3989182722159768,-0.06476826024739735,2.288995597582569
-CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.1141523333358745,0.926061809364747,-0.25369882068294936,2.4820034873546986
-CNC(=O)ON=C(C(=O)N(C)C)SC,1.1178322743317908,1.6507613373118732,-0.017932724225210528,2.253597272888792
-Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,1.1185776609872111,1.031367642488918,-0.38555443115229004,2.6227097531267125
-S=c1sc2c([nH]1)cccc2,1.1189474037075422,-0.6516946592276465,-0.3269979112509087,2.564892718665993
-CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.1190800384661748,1.3926307718235211,-0.529926833524557,2.7680869104569066
-S=C1NCCN1,1.119629111338842,2.611330536023378,-0.08046217768940656,2.3197204003670904
-[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.1210895735517001,1.0114633380715627,-0.6769510735667976,2.9191302206701977
-O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.1258859980365594,1.0248666645919495,-0.4855292172183592,2.7373012132914782
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.1259987866520649,1.5947226210669956,-0.26048412813893673,2.5124817014430665
-CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.1301191008873226,1.5762300113736614,-0.2043032049001563,2.4645414066748015
-OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.1325542923787961,1.4073569873961393,-0.37353678681144964,2.6386453715690417
-c1scc(n1)c1nc2c([nH]1)cccc2,1.1340256433891718,0.8266097485348047,-0.4835345848893793,2.751585871667723
-CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.1342245045120107,1.4674749278877894,0.32446201650485207,1.9439869925191693
-CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.1344642276958352,1.2174242750644266,-0.2546854714616724,2.5236139268533426
-COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,1.1360019433928137,-0.3621619134969115,-0.2152518855741019,2.4872557723597293
-CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.1360448901888338,1.2580215857840296,-0.3198896849904509,2.5919794653681185
-N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.1362672968113567,1.8215698600522623,-0.19701141652251586,2.4695460101452293
-Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,1.140307892122918,1.4927514860812132,-0.11235721507942253,2.3929729993252584
-[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.1404482105814302,2.0552459785864565,-0.24134125043148846,2.5222376715943486
-Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.1430247537687046,1.4555533513757934,-0.2788331006466074,2.564882608184017
-CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.1453480152103785,1.3858391057784551,0.9043588696246498,1.3863371607961072
-Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.1498457856006927,0.585645126657133,-0.009793574933797844,2.3094851461351835
-OC(=O)C(Oc1ccc(cc1C)Cl)C,1.1548426042558229,1.5913530743442346,-0.23313845346218431,2.54282366197383
-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,1.1554485153534628,1.4854920926979605,-0.9748483649806854,3.285745395687611
-O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.1628335526284999,1.5695540488911521,0.3080684734676076,2.017598631789392
-Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,1.1628378598465385,0.8145428425980741,-0.2379580775043002,2.5636337971973773
-COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,1.1652068655636576,2.1661965219008414,-0.3154694365103292,2.6458831676376446
-Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.1655248583167308,0.6942188487450178,-0.07216982022160323,2.403219536855065
-CC(OC(=O)Nc1cccc(c1)Cl)C,1.1673605072942634,-0.36925297501043064,-0.21112938778020718,2.545850402368734
-Cc1cc(N)c(cc1C)C,1.1681664581354305,0.3316606839304537,-0.09536703243858025,2.4316999487094413
-CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.1682065456553288,0.6579046622102105,-0.11851492614698,2.454928017457638
-CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.169739033474355,1.2267915364902278,-0.14154924955651738,2.4810273165052275
-CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.171930110070332,1.4025399993727952,0.0006399211980396835,2.3432202989426245
-N#Cc1c(Cl)cccc1Cl,1.1737668876583724,1.7840159290380728,-0.2116469866670685,2.5591807619838134
-Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,1.1738099724732376,2.083735603129189,-0.24071412064633702,2.588334065592812
-COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,1.174963043136326,1.3000842641666306,-0.3746340485744073,2.724560134847059
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,1.1792730589557656,2.9375684468373877,-0.8911370873585793,3.2496832052701103
-Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.1802608785671747,1.1201303088977508,0.030156392270977328,2.330365364863372
-CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.1818417127452283,1.825126471112583,-0.3019191605919922,2.665602586082449
-CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.1841106770877357,0.22438227140350767,-0.13643490018076943,2.5046562543562407
-N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.1856774659043967,0.2957207588154646,-0.2056487102451372,2.5770036420539304
-CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.1863174228451643,1.4910530201781254,-0.3370693073606825,2.7097041530510113
-OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,1.187507779053734,0.7098095160296959,,
-CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.1882876264080122,0.8165675546114508,-0.25327075188084947,2.6298460046968737
-COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.1889520871086474,0.2627675885591969,-0.3177262011567019,2.6956303753739967
-CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,1.1906353367651235,1.8152234217491505,-0.015331458749002547,2.3966021322792495
-O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.191423123275042,1.3829378013271083,0.16564321691655692,2.2172030296335272
-COC(=O)Nc1nc2c([nH]1)cccc2,1.1919448710784775,0.14495892528589976,-0.3825155395202793,2.766405281677234
-C1CCN2C(C1)C1CCCCN1CC2,1.1920087927313734,2.528856738159874,-0.7759538526706098,3.159971438133357
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,1.198750591608982,2.2516879065790425,-0.039245135602173464,2.4367463188201377
-CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.1987595602249197,1.2473140302104877,-0.28520183977892577,2.682720960228765
-CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.2010068031242451,1.7295132231018862,0.4559718924787872,1.946041713769703
-CON(C(=O)Nc1ccc(cc1)Cl)C,1.2023940032059899,2.0307005985741227,-0.20337668244243456,2.6081646888544143
-CNC(=O)Oc1cc(C)cc(c1C)C,1.2038643812099548,0.5137821153320272,-0.0781043046453318,2.4858330670652413
-CCCCc1c(=O)nc([nH]c1C)NCC,1.2066341198613513,0.9228138459141033,0.304907658618067,2.1083605811046358
-CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.210898914243499,0.9654517529015312,-0.2696443229366996,2.6914421514236975
-OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.2117646039344605,1.3763449924968219,-0.19997061868876953,2.6234998265576905
-CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.2118638167581146,1.4462747066967268,-0.2916794068218662,2.7154070403380954
-C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,1.2154733947112422,0.780075086811172,-0.2696572415839835,2.700604031006468
-CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.2162017774325495,1.276895587301321,-0.03753838808430365,2.4699419429494025
-ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.2176765331084902,-0.24142195171199538,-0.10429285151710332,2.5396459177340835
-Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.218808157439334,0.5864152712755908,0.7616919216600918,1.6759243932185761
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.2188914895914715,1.6004820295651263,-0.2156012934177629,2.653384272600706
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2196091343279853,2.170831362029858,-0.22098238907658585,2.6602006577325565
-O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.2198224626335301,0.7134465170165842,-0.022300222613496512,2.4619451478805567
-CNC(=O)Oc1cc(C)c(c(c1)C)C,1.2204130984475732,1.286098038116031,-0.08788518033712078,2.528711377232267
-Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.2212990197700166,1.4237162949891773,-0.35295925834466324,2.7955572978846965
-CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.221873680947039,1.2735988378970775,-0.1402351377437674,2.5839824996378455
-CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.2225494533540424,0.3629004385826259,-0.23858255170848874,2.6836814584165736
-CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.2253383664260395,1.182467683028378,-0.21145072737670367,2.662127460228783
-CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.2267741370712948,1.5306788154847526,0.18122732944076136,2.2723209447018284
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.2322709537831806,1.8226655444942998,-0.49553398567329254,2.9600758932396536
-Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.2333790592488032,2.0392344018800066,-0.21360215229593904,2.680360270793545
-OC(=O)COc1ccc(cc1Cl)Cl,1.2335324385062785,0.5520671344078197,-0.22853708281643015,2.695601959828987
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.2337976873925265,1.5497336697290072,-0.053251584091934534,2.5208469588769873
-OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.2344445632499215,1.4266525603430633,-0.22575044341671813,2.694639569916561
-Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.2347750290743884,1.9105187973125632,-0.26586136280692374,2.7354114209557006
-CN(C(=O)Nc1ccc(cc1)Cl)C,1.2348494522762237,0.2011767757795997,-0.028140302674185325,2.4978392072266327
-CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,1.2358614324532124,1.8628991954208771,-0.2000849753653735,2.671807840271798
-OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.2386562322181764,1.112916569666931,-0.18625895868217146,2.6635714231185244
-Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2396983770402716,1.0174100489993485,-0.20279975044037157,2.682196504520915
-CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.2415739831887753,2.3796869305976593,-0.33891773807821846,2.822065704455769
-N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.2425686233778488,1.0360328271872385,-0.0804463459633904,2.565583592719088
-CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2428163046081084,2.170818490231342,-0.15755839723501452,2.6431910064512314
-OC(=O)C(Oc1cccc(c1)Cl)C,1.24544455937345,0.30236968685337956,-0.23770948345285148,2.7285986021997513
-O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2505734731775733,1.070034717984175,-0.3631387173894012,2.864285663744548
-Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.2555083290820275,0.18978765094763042,-0.16214592555764207,2.6731625837216972
-CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.2560602605183993,1.7450328710979002,-0.24309456123191864,2.755215082268717
-Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.2620621602700661,3.6948421712135144,-0.08840608341560352,2.612530403955736
-N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.26263595821709,1.341365706712129,-0.10557333216864251,2.6308452486028227
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.2663858119476652,2.0557292560677216,-0.193189163620757,2.7259607875160876
-[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.2675327325368047,1.5566118285721733,-0.3100106792162216,2.845076144289831
-CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.2680556123021491,1.5453990229022387,0.22606612575498852,2.3100450988493098
-C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.268073873605092,1.2941362877160807,,
-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.268917964900977,0.8442020296654076,-0.0908076813856662,2.62864361118762
-CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.2696230132361468,1.4554305260698461,-0.24833872923919897,2.7875847557114923
-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2710041542690254,1.0730045445647032,-0.23861238448068622,2.780620693018737
-CCSC(=O)N(CC(C)C)CC(C)C,1.2758836388040933,0.33720440522271905,0.6741342301546266,1.87763304745356
-COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.2791925269180993,3.2319615946008633,-0.03526116023650072,2.5936462140726992
-CNC(=S)S,1.2796956162080564,1.3967148564744987,0.2326839769239104,2.3267072554922024
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.2856752818307169,1.9272355789492495,0.16693674772876865,2.4044138159326653
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.2869702332026605,2.138294674164148,0.10278642853133402,2.471154037873987
-CN(C(=S)SSC(=S)N(C)C)C,1.2876309530035221,1.3202996191280358,0.10373687985610136,2.471525026150943
-Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.2907221863331988,1.0286081692924771,-0.15574269580460132,2.737187068470999
-CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.2907937516647585,2.1597809534601558,-0.05283724528552192,2.634424748615039
-CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.2920756571235843,1.7008851163994632,-0.3356498780524677,2.9198011922996363
-CNC(=O)ON=C(SC)C,1.2964429470580496,1.0595589658676712,0.2238906285850497,2.3689952655310496
-CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.298063271723608,1.2841971462426878,-0.07401856859916367,2.67014511204638
-CON(C(=O)Nc1ccc(cc1)Br)C,1.2988178805720407,1.5797464954135645,0.21786196484361553,2.3797737963004657
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.307862433766729,2.016567677914724,-0.09247922787854512,2.708204095412003
-BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3132001529411814,1.764850463526756,0.0013264490082853797,2.6250738568740775
-O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.3132071267446905,1.863247733673337,0.11530834282897962,2.5111059106604015
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.3136783878495786,2.3457079184197034,0.11383887896752154,2.513517896731636
-CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.324820647316994,0.7637598179628551,0.10017371225225635,2.549467582381731
-N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.32765353974566,1.8155357106530094,-0.1470910707681845,2.8023981502595046
-CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.3281401738894867,1.0653500770992892,-0.5998241612181598,3.256104508997133
-N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.3287287108635737,1.8250684064715574,0.11126221317707441,2.546195208550073
-Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.329355587247609,1.0357262236334814,-0.3331593232363186,2.9918704977315365
-CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.3340522644933686,1.411773125869789,-0.16099135869318149,2.8290958876799186
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.3357167181935943,1.6308806632155042,-0.1958013548610007,2.8672347912481895
-CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.3381010144059176,1.549581519063189,-0.1501495863130511,2.826351615124886
-CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,1.3425979445939942,0.6026162443427237,0.6895710659477687,1.9956248232402196
-CN1CN(C)CSC1=S,1.3434153740241839,1.4859838195993507,-0.5393940226753255,3.226224770723693
-Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,1.3436398002595211,1.5913361259361893,0.15062306794381009,2.536656532575232
-CNC(=O)ON=CC(SC)(C)C,1.3492345380583741,3.279352906359489,0.3231273693852079,2.3753417067315405
-COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.3588940090647434,-0.04898530257071102,-0.2915722540148511,3.009360272144338
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.363667108982067,2.1221450940410347,-0.08725224682712152,2.8145864647912555
-Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.3636807647320384,0.24986813023130466,0.24298181271286712,2.4843797167512096
-CNC(=O)O/N=C(\SC)/C,1.370273914781264,0.9267583523880014,0.0024936128473667107,2.7380542167151614
-Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.3703256974860039,2.4811177240761255,0.3340329707171774,2.4066184242548303
-O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.3714097162527992,1.2544489954403404,-0.05381833486159593,2.7966377673671943
-Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,,
-Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,,
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3762587488080837,1.6922125433461526,-0.17297831114686635,2.925495808763034
-N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,1.3782656078705777,0.40346887816639565,0.022571718072323055,2.7339594976688324
-FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.3924582865512813,1.9951629390616903,0.0880310289616053,2.696885544140957
-CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,1.4012529526399602,2.408089899068857,0.21896732203944924,2.583538583240471
-CNC(=O)Oc1cccc(c1)N=CN(C)C,1.4026904809192595,1.2479822997809782,-0.10564302868900621,2.911023990527525
-C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.4046273345888982,1.2716218656999372,0.091215661554229,2.7180390076235676
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.409741771900682,1.876475019057268,0.1864123378236906,2.6330712059776733
-ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.415266912846045,0.4823578716048226,,
-CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4185750365860779,0.5227050622218726,0.4907877783443563,2.3463622948277996
-N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.4235898866929046,1.1046327112266383,-0.16804895327975466,3.0152287266655637
-Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,1.4321391790332865,0.7618534935689649,1.099188207986552,1.765090150080021
-O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.4328906321427552,1.598814644976232,-0.1723648066333543,3.038146070918865
-CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4384485932296032,1.6042019938366077,-0.27756920406006724,3.1544663905192736
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.43919607269288,1.7998885403761986,0.34343800677483305,2.534954138610927
-OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4439128644596544,1.550259406220714,-0.1121240340273495,2.9999497629466583
-CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.4490198546012651,0.28374617410396336,0.35389267012149106,2.5441470390810395
-Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.4508295009678362,1.5590909179347823,-0.05162567202694324,2.9532846739626155
-Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.4632996382444066,1.7796314025521536,0.29395153709139965,2.6326477393974135
-O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.466187755946177,2.849366346253572,-0.013345912836649987,2.945721424729004
-Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.4727664479251645,1.896880746454286,0.0792815132435627,2.8662513826067664
-CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.477874828445409,1.386909067965439,-0.09699581517706823,3.0527454720678864
-[S]C(=S)NCCNC(=S)S[Mn],1.4850259310592,0.597669823868334,0.7240942554209828,2.2459576066974174
-N#Cc1cc(Br)c(c(c1)Br)O,1.4920060949295826,1.5392524581558031,0.30633124617769214,2.677680943681473
-Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.4937441922589667,1.820333331309502,0.21458885860797783,2.7728995259099554
-O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1(C)OC(C)C(C(C1O)N(C)C)OC1(C)OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C,1.4942284208732677,0.2760684247270624,-0.02935073011970002,3.0178075718662356
-CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,1.4996456062135723,2.003948257998995,0.20581954398763425,2.7934716684395102
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.5043165140164643,2.309954619710552,0.25024644575203836,2.75838658228089
-CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,1.509029554534445,0.30713546264273256,0.5369712172194162,2.481087891849474
-CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.514328080499284,1.549581519063189,0.5773046444152886,2.4513515165832795
-CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,1.5293924198758904,2.839351425563838,-0.1476506459710054,3.2064354857227864
-CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.5405918759085473,1.283689342200183,-0.020848741722524267,3.102032493539619
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.5431253429892389,1.5561583389288367,0.4511806728364329,2.6350700131420446
-CCOC(=O)C=C,1.5434339475465266,-0.39394353931557446,-0.5567837001065381,3.643651595199591
-CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,1.551404924987525,1.895001050700366,0.23057607770357902,2.8722337722714713
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.563812762215236,0.3241850105488455,0.0026207496688621656,3.12500477476161
-Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.5662091112011383,1.4703900101310987,0.4234243465637222,2.708993875838554
-Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.5662349829740345,2.13623711914471,0.1360643366993468,2.9964056292487222
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,1.5665428585431398,2.3820356307764845,-0.15525236027821498,3.288338077364495
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5789180597045929,0.8323812299293085,0.42400676969772366,2.733829349711462
-CSCC(=NOC(=O)NC)C(C)(C)C,1.587163318744542,1.5609358621389502,0.13030009501032724,3.0440265424787567
-Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.5909041513046518,2.1476664224397912,0.13200424774507913,3.0498040548642242
-S=C1NCCNC(=S)S[Mn+2]S1,1.5969164956685653,0.9643301653483193,0.7451007177568271,2.4487322735803034
-CNC(=O)Oc1ccccc1OC(C)C,1.6085101731883287,0.6305406884193396,0.06022785229613059,3.156792494080527
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.6132860154800488,1.5738792912533845,0.44380673785826086,2.7827652931018365
-CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.6146081193758826,1.7106563548813654,0.39995224551140685,2.8292639932403585
-CCNc1nc(SC)nc(n1)NC(C)(C)C,1.6187715649877354,1.2065658549221894,0.47917077714490386,2.758372352830567
-CCCN(C(=O)SCC)CCC,1.621503143911183,1.1011057762548884,0.49439035991851665,2.74861592790385
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,1.6253351780367633,2.119602942245447,0.334333847643852,2.9163365084296746
-CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.642340563441329,2.2845565889047834,0.4242389343970707,2.8604421924855874
-c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6476073455163902,1.7379002714577032,0.170130602927701,3.1250840881050794
-N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,1.6633265595259659,0.7471227074362395,0.5358814207047038,2.790771698347228
-CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.6639270067794343,1.1449627881453102,0.37746416089088686,2.950389852667982
-COC(=O)C=C(OP(=O)(OC)OC)C,1.6742986540500737,2.8064580114337825,-0.23891458639938712,3.5875118944995346
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.6918913634269086,3.558351987474352,0.33519706921604175,3.0485856576377754
-CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,1.7021530974416188,2.3806193392221147,-0.10761790712255803,3.5119241020057954
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.7129810566729298,2.086832774211438,0.17643664630557887,3.2495254670402804
-COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,1.734935544101342,0.4417235394286475,0.32514449832822145,3.1447265898744625
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.7556389991430448,1.9591604053146598,0.840656790947364,2.6706212073387254
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.760352800365756,1.3639034458432429,0.21780017905036386,3.302905421681148
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.7779372246802967,1.225205758260884,0.43077566792655864,3.1250987814340347
-COP(=O)OC,1.7815253097219825,0.04158425126817697,-0.8086383543827069,4.3716889738266715
-C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.7840022535335178,1.5351529104366932,0.33209544021592774,3.235909066851108
-O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.787309989374135,1.8510890068906436,0.868908754661696,2.705711224086574
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,1.8001382888320379,2.4732602189766197,0.15227686512155825,3.4479997125425177
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.8034398422734792,2.1159129945213895,0.6514719086972995,2.955407775849659
-Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.8134881211588836,1.0855457707987952,0.42807523730226804,3.1989010050154993
-ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.814142575301891,1.458183705956146,0.5526640737924313,3.0756210768113506
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.817964656963419,2.2700099715097792,0.49446167728446677,3.1414676366423713
-COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.8340641583062904,0.9758017677931314,0.986069031780001,2.68205928483258
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.856203400629463,1.7666484723467257,0.16999573999041595,3.54241106126851
-Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,1.8735424266059915,2.004066604522654,-0.4078594023165212,4.154944255528504
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.885698110290361,1.2211327542550814,0.6204081427415513,3.1509880778391706
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.9006673464699737,2.303556236861001,0.5875811089930192,3.2137535839469282
-CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,1.9093898039818566,2.1632497125104866,0.23190939611699424,3.586870211846719
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.91622878772715,1.7843888703871507,0.3316304798352885,3.5008270956190115
-Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.928889243525147,2.100015437450609,0.5395007554593867,3.318277731590907
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.9518631193074936,1.723342922261923,0.4650381137437021,3.438688124871285
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.957697904468612,2.7014962455330385,0.6196491338218766,3.2957466751153475
-CNC(=O)C=C(OP(=O)(OC)OC)C,1.9676167062629375,2.6954017736563625,0.33628866444200156,3.5989447480838734
-CC1OC(C)CN(C1)C1CCCCCCCCCCC1,1.9693212082420555,0.3159000388714622,0.3301023669466703,3.6085400495374405
-O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,1.9836088102978542,2.6230764755819704,-0.20551579777951834,4.172733418375227
-CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,1.986034596947604,1.8436697332452026,1.4017142783340844,2.570354915561124
-C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,1.9912842559479893,2.7420815496859414,1.0219409992331063,2.9606275126628723
-COP(=O)(OC=C(Cl)Cl)OC,1.994643441803903,1.997268865188937,0.6164225667829379,3.372864316824868
-CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.9989492675413298,1.3996588688637353,0.6991932221370796,3.29870531294558
-CCOP(=O)O,2.018220417446676,-0.5604685709801248,0.5794199080530213,3.4570209268403302
-CSc1ccc(cc1C)OP(=S)(OC)OC,2.0347658093289285,2.689282029336228,0.636005620093921,3.433525998563936
-ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,2.0367135716405516,0.7139468805215903,0.7212691395280884,3.352158003753015
-S=C1NCCCN1,2.045007442558579,1.34157008240595,-0.38861047448070263,4.478625359597861
-CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,2.0593992081202934,2.3796869305976593,0.3978717322590839,3.720926683981503
-CCNc1nc(NCC)nc(n1)Cl,2.066370856435185,1.5929887382061456,0.9377190763531658,3.195022636517204
-CCP(=S)(Sc1ccccc1)OCC,2.0696701548265257,1.9427021271839109,-0.1896921498916262,4.329032459544678
-CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.0835423440119483,2.8125920975774465,0.8487456083400464,3.31833907968385
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.090708792100279,2.305860052357369,0.7114885323159588,3.4699290518845993
-NC(=S)NNC(=S)N,2.0927229717981355,-0.7996024258846957,1.2315177491319105,2.9539281944643605
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,2.099931181685029,0.5918350597992886,0.4776566741456796,3.7222056892243787
-CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,2.1104214946946045,2.640031784174095,1.2194042995257253,3.001438689863484
-COC(=O)/C=C(/OP(=O)(OC)OC)\C,2.1706429990081273,2.8064580114337825,0.7515566335420278,3.589729364474227
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.175848863477481,1.730499539157225,0.6424264715022179,3.7092712554527436
-[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],2.2024175127325796,-0.5664846315071651,0.712601117597365,3.692233907867794
-CCSCCSP(=S)(OCC)OCC,2.2237191726788326,3.438385878959815,0.4086386031278837,4.038799742229782
-COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.2559310067116534,2.67993684040502,0.7739575857183423,3.7379044277049642
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.2843635575569547,2.3299703776416365,0.9823927776196133,3.5863343374942964
-COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,2.2912744469927437,0.8082696066371436,0.8218251313572165,3.7607237626282712
-CNC(=O)CSP(=S)(OC)OC,2.292374402171102,2.962374330085281,0.9805425264157877,3.604206277926416
-O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.2979144469533823,1.7871861885535514,0.1702985153565999,4.425530378550165
-ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.323240000964001,2.1973836067160732,0.5309620319914252,4.115517969936577
-CCOP(=O)(SC(CC)C)SC(CC)C,2.329754182496755,3.0598482394569304,0.3085033237235555,4.351005041269954
-CCOP(=S)(SCSC(C)(C)C)OCC,2.3385024087345863,3.5709705331517814,0.6896671639080529,3.9873376535611196
-CCCSP(=O)(SCCC)OCC,2.340843714820991,1.997013659143215,0.1349947515103338,4.546692678131648
-COP(=O)(NC(=O)C)SC,2.3566755146248775,1.2918419668114822,0.3222944031129247,4.39105662613683
-CCOP(=O)(N1CCSC1=O)SC(CC)C,2.367436594024526,2.8725388374884626,0.6708326616420126,4.064040526407039
-CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.425577162970518,2.535123128541814,0.8973627066079695,3.9537916193330664
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,2.4481565576286592,2.7553159367231137,1.0863889949364922,3.8099241203208263
-CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,2.4566630839359154,1.4232556456725831,1.473467342662277,3.4398588252095537
-COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.4634791290072258,3.0223586898833017,0.8825977941108745,4.044360463903577
-CNC(=O)CCSCCSP(=O)(OC)OC,2.4730041219512553,2.7260038862407203,-0.06772671121539009,5.013734955117901
-CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.482276737410218,1.4477577716432979,1.0008929081475573,3.9636605666728784
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.5259652128137464,1.9296681814287735,1.1990069861440185,3.852923439483474
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.579218327092485,2.30671720992754,0.7361503288027347,4.4222863253822355
-OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,2.685260074491447,2.804590566004922,1.1513305708212422,4.219189578161652
-CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.700927485656969,1.890691494753251,1.9742945262782574,3.4275604450356805
-COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.7038401594014996,2.574873529491226,1.1601045690617406,4.247575749741259
-CCS(=O)CCSP(=O)(OC)OC,2.8360479058176513,3.0490123894936456,2.6684839166352163,3.0036118950000863
-ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,2.8471640349220664,4.7084979508104,,
-CCSCSP(=S)(OCC)OCC,2.8658655626832457,3.211485180279816,0.9242643752519266,4.807466750114565
-COP(=O)(SCCS(=O)(=O)CC)OC,2.930101302330523,2.9416499077893463,,
-ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,2.940959152552661,3.740818519614037,1.6977981876389694,4.184120117466353
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.9546579901681027,4.562186041152654,1.7847256374802036,4.124590342856002
-CCSCCSP(=O)(OC)OC,3.118416545958222,2.8181849850005256,2.5047917259525887,3.7320413659638554
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.24331458800004,3.0473780315254384,1.8292953933397764,4.657333782660304
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.305286236443721,3.5323677092073256,1.9035874658547882,4.706985007032654
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.3879238939283702,1.910554141726166,2.0200948239655707,4.75575296389117
-ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.4636363708455686,3.083217020933727,1.8815015838328202,5.045771157858317
-ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,4.02709141565726,2.7357253846684157,2.8416448738298734,5.212537957484647
+C[N]1(C)CCCCC1,-0.4564837711150284,-0.11839701195157529,-1.2540506461294996,0.3410831038994428
+CC(OC(=O)Nc1ccccc1)C,-0.009097936702771729,0.7909678031634652,-2.268952003381956,2.2507561299764123
+Clc1cc(N)c(c(n1)C(=O)O)Cl,0.17198133130954318,-0.6840010770259624,-0.13480364285591773,0.4787663054750041
+COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.3894094818235073,1.3000842641666306,-0.797956750391183,1.5767757140381975
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.4419532382565241,0.3286512527182731,-0.13410324032338283,1.018009716836431
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.44294144160350096,0.4613885686555222,-1.051008001272546,1.9368908844795478
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5174704176880593,1.2698758559694194,0.04782181860817114,0.9871190167679476
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.5554422652280658,1.5893745854018753,-1.018664512452463,2.129549042908595
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.5673267770133078,1.0440453166077193,0.08599310710730707,1.0486604469193086
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.5682759537448641,1.8417279953479162,-1.012374904760441,2.148926812250169
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5736011478664845,0.27691392283721084,-0.3936769645117293,1.5408792602446983
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.5762389131571544,1.500120551043568,-0.2686944680725718,1.4211722943868805
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.6571508374896793,1.1902114152572187,0.4671980757070634,0.8471035992722952
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6614835102658171,0.6687866205177715,-0.614080100789186,1.9370471213208202
+CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.6720069540158988,1.0760827768868946,-1.1020099433378698,2.4460238513696675
+CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.6953202141870661,0.29099307039793554,0.12285844509673549,1.2677819832773967
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.7284223016096832,1.4432475594325607,0.5183582233224583,0.9384863798969082
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.7304363334427153,0.2448724686893053,-1.1475250784331081,2.6083977453185385
+CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.796853084648671,1.7930123052435918,-0.72785495456293,2.3215611238602722
+ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.8076520704595649,0.40281883334761076,-0.3711101556131535,1.9864142965322833
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.8155096673615454,1.204123085861569,-0.15978697238487938,1.79080630710797
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.8315405085251539,0.6990959232648295,-0.25008251448050234,1.9131635315308102
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.8402417574704084,0.6934790190863317,0.31377627701211597,1.3667072379287009
+CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8868841902441673,1.253093479525902,-0.10277135991185771,1.8765397404001924
+CNC(=O)ON=C(SC)C,0.9267583523880016,1.0595589658676712,0.7544373579213387,1.0990793468546647
+CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,1.0244020567794645,0.9654517529015312,0.5924683584633463,1.4563357550955827
+OC(=O)C(Oc1ccc(cc1C)Cl)C,1.0547136516060283,1.5913530743442346,-0.17631317652150802,2.2857404797335645
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.067644022492981,0.34459526699145665,0.15707261594235233,1.9782154290436098
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.117348967570475,1.5497336697290072,0.3644893728007613,1.870208562340189
+CCNc1nc(NC(C)C)nc(n1)Cl,1.158750561362179,1.1473611962004826,0.5817785310842738,1.735722591640084
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.1739902884363425,0.446231021019864,-0.2238682158102845,2.571848792682969
+CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.1753530384218474,1.2267915364902278,0.9652222962957666,1.385483780547928
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.1838034627625664,1.112916569666931,-0.4194751857633423,2.787082111288475
+OC(=O)COc1ccc(cc1Cl)Cl,1.2903965824234715,0.5520671344078197,0.09433694027599415,2.486456224570949
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.2926366121738129,2.3457079184197034,0.8600488542476945,1.7252243700999312
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.325697462064925,0.8951787961648487,-0.1503769558421717,2.8017718799720215
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.3454474595862016,1.1715755542485882,0.28189028506922376,2.409004634103179
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.3792626480407972,0.8323812299293085,0.7701398555861736,1.9883854404954209
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.4489810762170605,1.5738792912533845,0.8277685782419199,2.070193574192201
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.4773270760988693,1.5561583389288367,0.9164916147796413,2.0381625374180974
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.4857434193443673,2.1597809534601558,0.6291500483807473,2.3423367903079875
+N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.5496034378007137,1.8250684064715574,0.9002193891264287,2.1989874864749988
+CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5929887382061456,2.2845565889047834,0.9539530758856821,2.232024400526609
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.6331579105042295,2.138294674164148,0.9039915016733127,2.3623243193351464
+Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.6688630687536725,1.0357262236334814,0.4038576015162354,2.9338685359911096
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.6704801123412765,1.225205758260884,1.521170204249966,1.819790020432587
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.7053412847612943,1.2211327542550814,0.815720269567251,2.5949622999553377
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.7312256228644531,1.182467683028378,0.9577247620768303,2.504726483652076
+CON(C(=O)Nc1ccc(cc1)Br)C,1.853850478079629,1.5797464954135645,0.709147692438419,2.998553263720839
+CCNc1nc(NCC)nc(n1)Cl,1.8558032695189919,1.5929887382061456,1.0420007334206187,2.669605805617365
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.9059788494124328,1.6004820295651263,1.0393661655879431,2.7725915332369224
+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.9591604053146598,1.8510890068906436,1.8258080159285386,2.092512794700781
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,2.2306967567590874,2.309954619710552,1.451308861557522,3.0100846519606526
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.284416857948971,2.67993684040502,0.5401652093234526,4.02866850657449
+COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.41975480473767,3.0223586898833017,0.8394855032976698,4.00002410617767
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.4354089909438916,2.1632497125104866,0.72440945859261,4.1464085232951735
+CCSCSP(=S)(OCC)OCC,3.0097062381173734,3.211485180279816,1.7615847018726656,4.257827774362081
diff --git a/data/training_log10-cv-1.id b/data/training_log10-cv-1.id
index f036653..32cae05 100644
--- a/data/training_log10-cv-1.id
+++ b/data/training_log10-cv-1.id
@@ -1 +1 @@
-58a24132a8ae8b0055efa279
+58a2f674a8ae8b18150b7005
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
-CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.5747936078572655,-1.2234180569052944,-2.5611223972978943,1.4115351815833632
-ClCCP(=O)(O)O,-0.5399785753194555,0.01317015194810528,-1.0448683592765344,-0.03508879136237664
-CCCOC(=O)c1ccc(cc1)O,-0.5193224699246768,-0.9203372888854956,-2.561615291679976,1.5229703518306223
-CC1CCC(C(C1)O)C(C)C,-0.5130461821833435,-0.5791888919086445,-2.646391179144618,1.620298814777931
-OCCNc1ccc(cc1OCCO)N(=O)=O,-0.5091408721749914,0.024388995821753138,-2.3260805078093956,1.307798763459413
-CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,-0.32980992096542866,1.5677685143097857,-2.0850284791153015,1.425408637184444
-CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.30368581304505354,-1.2981322917796099,-2.080477623992081,1.4731059979019738
-ClCC[N+](C)(C)C.[Cl-],-0.2740883677158117,0.10193883123023993,-1.2752379596775045,0.7270612242458812
-OC(=O)c1ccc(cc1N)N(=O)=O,-0.26738640939941494,-0.8133274093241547,-1.8769906051201857,1.3422177863213558
-CCCOC(=O)NCCCN(C)C.Cl,-0.2462003280719909,0.17556824925514547,-1.7696108269133641,1.2772101707693824
-C[N]1(C)CCCCC1,-0.2437007627285271,-0.11839701195157529,-1.5296991127733413,1.0422975873162872
-CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,-0.2405499427512214,-0.9503599855766129,-1.8826084898432804,1.4015086043408376
-Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,-0.22903013872573622,0.26105304667829976,-1.6216810607804173,1.1636207833289447
-CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.2270744883838097,0.29065370490612896,-2.286350082152726,1.8322011053851066
-CCOC(=O)c1ccccc1C(=O)OCC,-0.18549190934495602,-1.300073495267144,-1.9091556701161196,1.5381718514262075
-OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,-0.18106876177898285,-0.08253405287271362,-1.0447885912636323,0.6826510677056665
-CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.1796489920390966,-0.3335681749239878,-2.0634545630541155,1.704156578975922
-OCC(C1OC(=O)C(=C1O)O)O,-0.17372997954247482,-1.0921270756293922,-3.1794863812087786,2.8320264221238287
-CC1=NNC(=O)N(C1)/N=C/c1cccnc1,-0.14875428827297796,0.742513420926119,-1.3684342080994607,1.0709256315535047
-O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,-0.1338986430338923,-0.24373236455264888,,
-CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.12591511378923942,0.00221620394895718,-2.2817212342836277,2.029891006705149
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,-0.12571294751048126,0.4613885686555222,-1.565617067341546,1.3141911723205835
-Oc1ccccc1c1ccccc1,-0.10432200086696122,-0.4941128329258674,-1.4212452762528385,1.212601274518916
-Oc1ccccc1,-0.05917483113476666,-0.5629111450476486,-1.7432409339158368,1.6248912716463035
-COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,-0.05345587602900348,0.829269030662141,-1.757172669504683,1.6502609174466762
-OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,-0.05171842220315512,3.207356212694859,-2.120563144191557,2.0171262997852466
-c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,-0.05125876420180803,3.066963437904847,-1.831785657243851,1.7292681288402347
-CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],-0.03966349212904822,-0.07532793416325864,-1.5794618340376418,1.5001348497795455
-CCCOC(=O)c1cc(O)c(c(c1)O)O,-0.014463122641583549,-0.6097651056927426,-2.034307463255949,2.0053812179727815
-Nc1ccc(c(c1)N)O,-0.010203168745501647,0.6959836634792338,-1.374980606333821,1.3545742688428175
-CC=Cc1ccc(cc1)OC,-0.009576415796408617,-0.3657125618924928,-1.2399027415143662,1.2207499099215489
-CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,0.003136909671055243,-0.07509896249967626,-1.369884095356562,1.3761579146986724
-CCCOC(=O)NCCCN(C)C,0.004746486884104711,-0.557735717818272,-1.0689091446956025,1.078402118463812
-OCCO,0.01242975668570588,-1.1709068089307477,-2.8488570647715825,2.873716578142994
-Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.02186789886278223,-0.5235904048292048,-1.603855604629991,1.6475914023555556
-NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.04020437870772243,1.8563607647254567,-1.8186975187657002,1.899106276181145
-Nc1ccc(cc1)O,0.043772104233224064,-0.7983951029360405,-1.3454654291907202,1.4330096376571682
-Oc1cccc2c1nccc2,0.08066544776925845,0.00650645523101598,-1.2376251445283963,1.3989560400669134
-ClCC[N+](C)(C)C,0.08128725559824895,-0.025387799890407722,-1.1602158191889822,1.32279033038548
-CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.09195088706461124,-0.1774499209718248,-1.638322597992307,1.8222243721215297
-CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.10064073219247713,0.7526160071097443,-1.2994658689512895,1.5007473333362438
-CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.10940027542730477,1.2405588028663024,-1.3949538604498692,1.6137544113044786
-COC(=O)c1ccccc1C(=O)OC,0.11169077709488759,-1.0128372247051722,-1.4958677390873536,1.7192492932771288
-CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,0.11284833177813978,-0.6264019650606861,-1.75271873761759,1.9784154011738693
-CSC(=O)c1cccc2c1snn2,0.11601375484871222,0.33646868040700656,-2.1706203341391315,2.4026478438365557
-COc1ccc(c(c1)OC)N,0.1181787963492308,-0.2557065825826247,-1.3980335711079266,1.6343911638063884
-CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.11969832396077972,1.6306542448653294,-1.621814626821285,1.8612112747428442
-ClCC[N](C)(C)C,0.12157034242917658,-0.3507905474264569,-1.1307734192356782,1.3739141040940313
-COC(=O)c1ccc(cc1)C(=O)OC,0.12339124409272202,0.19130299738850176,-1.731671163572606,1.9784536517580502
-COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.13867758047247253,1.5156004979460933,-1.2971015801356132,1.574456741080558
-COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.15431992712037285,0.6716023589026847,-1.3209470502359906,1.6295869044767362
-OC(=O)CNCP(=O)(O)O,0.15438269350276548,-0.745051357794347,,
-COC(=O)c1ccccc1O,0.15527518018845318,-0.3740330955456876,-1.5157896638377908,1.826340024214697
-CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.15663574897597723,-0.2291345059654671,-1.1344126413284537,1.4476841392804083
-OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.16744407801668745,0.08181233864107436,-1.3364735721122145,1.6713617281455895
-CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.16884555049477665,0.49322784366936995,-1.527836204988226,1.865527305977779
-CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.17436629079078472,1.1520080543334354,-0.8436475772318061,1.1923801588133756
-[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.19054222947473048,0.8854890951511256,-1.961651982567068,2.342736441516529
-COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.19241859216309448,0.22228326139037405,-1.1803391382414279,1.565176322567617
-Clc1cc(N)c(c(n1)C(=O)O)Cl,0.19547152524172298,-0.6840010770259624,-1.1520390764244646,1.5429821269079105
-OC(=O)c1ccccc1N,0.1987597680335381,-1.3023309286843994,-1.301881829058798,1.699401365125874
-COC(=O)c1ccc(cc1)O,0.21455257559664112,-0.9938284615355355,-1.7249605478633996,2.154065699056682
-C[N+]1(C)CCCCC1.[Cl-],0.21616937200581357,-0.45648377111502847,-0.604242220504663,1.0365809645162902
-CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],0.21620329299919355,-0.2727695865517595,-0.6265083605826243,1.0589149465810115
-CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.21808296928141063,-0.20016624636310748,-1.2879180797805287,1.72408401834335
-CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.2203191326221677,1.050863812602303,-0.9406559620487894,1.3812942272931248
-CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.22495363674392171,1.0968340181230818,-0.8925475741878595,1.342454847675703
-OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0.22499597564908963,-0.12313266431090161,-1.6321563173552427,2.082148268653422
-COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.22896472478254068,0.5244304978725236,-1.4417834135658132,1.8997128631308944
-OC(=O)C1C2CCC(C1C(=O)O)O2,0.23300574530359053,0.20919427624554426,-0.6835641666401513,1.1495756572473323
-CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.26175703192095195,0.8640764377019816,-0.8727823086446573,1.3962963724865611
-CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.2644266402604331,-0.2818738568701229,-2.084675102047075,2.613528382567941
-Oc1ccc(c(c1)C)C,0.27242762701049494,0.9408153823686288,-1.1025305749682,1.64738582898919
-Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.2744726553461313,-0.8280021578068849,-0.8935615029309297,1.4425068136231922
-COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.27988488447707416,1.8865580460346785,-1.233486580590312,1.79325634954446
-COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.28848069110040003,0.9853114881276623,-0.9903240623409542,1.5672854445417543
-O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.28926500536750943,2.4426251517586928,-1.6749313714419316,2.2534613821769502
-COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.28995405621877846,0.3014732021092552,-1.0926504909371126,1.6725586033746693
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.29970761896293263,0.10815045306512698,-0.9716516514749134,1.5710668894007787
-COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.3025520164519716,0.12325116643447916,-1.4651952963222126,2.070299329226156
-CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.3038742087464638,0.6595162253742823,-0.9104972240251883,1.518245641518116
-CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.3088805421308415,0.5209576284133699,-1.3060175811258006,1.9237786653874833
-COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.31558944566578007,0.7609258617641064,-1.2454387253805934,1.8766176167121533
-COc1c(Cl)ccc(c1C(=O)O)Cl,0.32169498143131214,0.28377121583005716,-1.3225779563949234,1.9659679192575477
-NCCNc1cccc2c1cccc2,0.3290969918478503,0.37248052866231735,-1.185662782289951,1.8438567659856517
-CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.33547793782112734,1.253093479525902,-1.091675983834024,1.7626318594762784
-COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.33794345029824224,-0.04743064015554219,-1.1434415953913497,1.819328495987834
-C=Cc1ccccc1,0.3444458592415048,-0.43719545247852387,-1.7528148139169268,2.4417065323999365
-CCCCOCC(OCC(O)C)C,0.3473650370445536,0.17218502835569832,-1.4568980351101972,2.1516281091993044
-O=C1OC(=O)c2c1cccc2,0.36644754733630835,-0.9031171295488665,-1.7132341469892989,2.4461292416619154
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.3719245380802343,-0.07114529045108281,-0.9726267363888255,1.716475812549294
-[O-][N+](=O)c1cnc(n1C)C,0.3750203242661986,0.9735075929471604,-0.761348467302213,1.5113891158346102
-O=N(=O)c1cccc2c1cccc2,0.37634677106189884,0.020984577481043508,-0.9941234091013051,1.7468169512251028
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.37701307129568495,0.5521445556544645,-0.7798384195734269,1.5338645621647968
-COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,0.3833385444759185,-0.6343160172184156,-1.0936138569918574,1.8602909459436945
-c1ccc(cc1)c1ccccc1OCC1CO1,0.38507995472655016,-0.3443333156812774,-0.7379351679626991,1.5080950774157995
-Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.38629359512677836,0.074095155651381,-1.4090368688648398,2.1816240591183966
-N#CCNC(=O)c1cnccc1C(F)(F)F,0.3873161356817335,0.7157046517694734,-1.2143820051698109,1.9890142765332777
-CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.38772912807336996,0.5949156754237579,-1.1184339745315763,1.8938922306783161
-Clc1cccc(n1)C(Cl)(Cl)Cl,0.38786587813447515,2.363431871892868,-0.7654851838294364,1.5412169400983866
-Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.39258279853159594,0.926061809364747,-0.8748949081138635,1.6600605051770554
-Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.3929181443084737,0.6485515770908835,-1.0623877768978294,1.8482240655147768
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.3930647876780861,1.2698758559694194,-0.7000952979601336,1.486224873316306
-OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.39553767382259714,1.6296719922204896,-0.7389791857240473,1.5300545333692415
-CCCCSP(=O)(SCCCC)SCCCC,0.4010671272066263,2.4007284258395325,-0.8503365196226343,1.652470774035887
-COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.4116674348586439,1.500120551043568,-1.191244052453162,2.0145789221704495
-N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.41320678527912175,1.5826913481762692,-0.7995779893861961,1.6259915599444394
-O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.41539260211824475,0.014905998457995392,-0.917108904440139,1.7478941086766286
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.43419718868067203,0.3286512527182731,-1.0626209480464195,1.9310153254077633
-CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.43650961079294776,0.3305121940113845,-0.6546131089017571,1.5276323304876527
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.44013622733254804,1.4860902121726176,-0.7045245196980032,1.5847969743630992
-Cc1cccc2c1n1cnnc1s2,0.4409094637938258,0.8238389774355175,-0.897697471957243,1.7795163995448946
-CC(Cc1ccccc1)N,0.4484135361398196,1.4320213492988039,-1.1557527378891235,2.052579810168763
-CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.45150336310062744,0.1213920435061682,-1.3153988975340387,2.218405623735294
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.451851860418389,1.750413334955077,-1.333649383744461,2.237353104581239
-CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.4536999559330656,0.6289117435565361,-1.2083547704517636,2.115754682317895
-OC1CC2(O)CC(O)C(C(O2)(C)CC(C=CC=CC=CC=CCC(OC(=O)C=CC2C(C1)(C)O2)C)OC1(C)OC(C)C(C(C1O)N)O)C(=O)O,0.4616745419397577,0.9925936484963287,,
-CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.4628088216675182,0.6335399283045177,-1.4551010878029118,2.3807187311379483
-COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.46305121215231104,0.8115777853641719,-0.7966707220657564,1.7227731463703786
-O=N(=O)c1ccc(c(c1)N)C,0.46818479757992826,1.279187677997853,-1.0657683498054014,2.002137944965258
-O=C1NS(=O)(=O)c2c1cccc2,0.47572206291882696,-1.293649779215835,-1.0985846504346022,2.050028776272256
-ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.4823578716048226,1.4152669128460449,,
-COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.48295550147775834,1.2508978152709322,-0.9122156338999142,1.878126636855431
-COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.4901295189854392,0.0940800532173745,-1.3249094307357616,2.3051684687066403
-Nc1ccc(cc1)Cl,0.49365544206186107,1.1682256940684133,-0.9339306099883629,1.921241494112085
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.49872082219643066,-0.12749354475678243,-0.7508563757770493,1.7482980201699108
-CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.5127539402394922,0.6897954111019945,-0.4581361474948553,1.4836440279738397
-CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.5206373110502452,1.1405974821668619,-0.9394862289855207,1.980760851086011
-CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.5281893780859166,0.23355225509997868,-1.1213267662463613,2.1777055224181945
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.5420390359220313,-0.7065214948994436,-0.7937936301527357,1.8778717019967983
-O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.5451003460058487,0.6898804626531899,-1.0285727389201909,2.1187734309318884
-COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.556635409443516,0.10690988899790645,-1.0261310737158893,2.1394018926029212
-CCOc1ccc(cc1N)NC(=O)C,0.563092467330668,-0.7854010249923875,-0.814608061010558,1.940792995671894
-Oc1ccc(c(c1)C(C)(C)C)O,0.5734204434307447,-0.1315224289130697,-0.9454917250908729,2.0923326119523624
-NCC(c1ccc(cc1)O)O,0.5741878914004584,-0.21274676478407128,-0.585144851154093,1.7335206339550098
-Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.5770753181485,1.0749534075166756,-0.7795744102828426,1.9337250465798426
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.5775362004506946,-0.4402319362267889,-0.5113659033276409,1.6664383042290303
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.583538280543578,1.8417279953479162,-0.6077010178320899,1.774777578919246
-CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.585465261955105,1.138298355243177,-0.6340412023050382,1.804971726215248
-COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.588622634808309,-0.40196888769519956,-0.5209153667713944,1.6981606363880124
-CNC(=O)Oc1cccc2c1cccc2,0.5905372161322535,0.5255214895917043,-0.657040149378592,1.838114581643099
-COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.5977705460226751,0.8496734635012924,-0.6782626139013263,1.8738037059466763
-CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.5987932953420915,0.8090077671685814,-0.7852725968987072,1.98285918758289
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.6038601638938124,1.1902114152572187,-0.5757668700455982,1.783487197833223
-Cc1cccc(c1O)C,0.6040886931565104,1.3087946941073485,-0.7209275456476385,1.9291049319606592
-CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.6081558169380294,0.29099307039793554,-1.1177396310986978,2.3340512649747565
-COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.6090005293150496,0.9664819031399827,-0.412417812541235,1.630418871171334
-Cc1nnc(c(=O)n1N)c1ccccc1,0.6100243073216486,0.7244210611496396,-0.7046322416691856,1.9246808563124826
-Clc1cccc(c1)c1ccccc1,0.6164499765435368,1.6736026866528875,-0.8369715072759613,2.069871460363035
-CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,0.6176055834409021,-0.6072297750805989,-1.0020681027518936,2.237279269633698
-COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.6224632445156426,0.9526861841846117,-1.2770941589355451,2.5220206479668303
-c1ccc(cc1)Nc1ccccc1,0.6248892990360778,0.7838147697594608,-1.2524259410256575,2.5022045390978134
-CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.6268862565814184,1.7930123052435918,-0.4300909481132411,1.6838634612760779
-COc1ccc(cc1)N,0.6327862662131346,-0.5853366276411315,-0.8662198812210619,2.131792413647331
-ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6331540338468146,0.6934790190863317,-0.7280222491206191,1.9943303168142483
-NC(=N)NCCCCCCCCCCCCOC(=O)C,0.6345307939163126,0.9931062920520995,-1.2697933284595457,2.5388549162921707
-O=C1CCCCC1,0.6373384277287252,-0.9671827907251261,-1.7299037434769442,3.0045805989343943
-CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.639814678076966,1.2578957329638771,-0.5595449092943492,1.8391742654482812
-CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.6440360548716055,1.0760827768868946,-0.6371710686155048,1.9252431783587158
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.6445730923596554,0.34459526699145665,-0.8434392279930135,2.1325854127123245
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6555716798077643,0.6687866205177715,-0.5287721650380354,1.8399155246535641
-CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6573070860179439,0.9296503667570981,-0.7539510300575635,2.0685652020934513
-O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.6633496373573127,0.2978797847408851,0.19506854727172818,1.1316307274428972
-CCCCc1c(=O)nc([nH]c1C)NCC,0.6644240621133528,0.9228138459141033,-0.3552883516528682,1.6841364758795738
-COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.6652257779969937,0.26235420943811166,-0.8943455085092087,2.2247970645031963
-OC(=O)Cc1cccc2c1cccc2,0.6653694155117569,-0.0812392609116973,-0.736174412706611,2.0669132437301245
-CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.6789137035850952,1.3372138456888123,-1.0160876876745788,2.373915094844769
-ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.6795599607234696,0.40281883334761076,-0.6039560166879948,1.963075938134934
-CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6796570730409465,0.8541512434094563,,
-COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.68103854062017,1.7416261510318811,-0.15658369308783293,1.5186607743281728
-c1ccc(cc1)c1ccccc1,0.6810435429904582,-0.2098365950696554,-0.7936337880406288,2.1557208740215454
-CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.6817252110745555,0.7554012986711326,-0.518112709977739,1.88156313212685
-CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.6834360093679234,0.794903952421516,-0.5486297859347439,1.9155018046705905
-COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.6836313905383896,0.9198156615350678,-0.7072779620401269,2.074540743116906
-O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.6853179438490005,0.7289022077868816,-1.0142528140218496,2.3848887017198503
-Cc1ccc(c2c1cccc2)C,0.6870787285422932,0.7623808700538108,-0.7952381663905284,2.169395623475115
-Nc1ccc(c(c1)N(=O)=O)N,0.6889443206168578,0.24556756610630756,-1.1309675239348103,2.5088561651685257
-O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.6944585654536723,1.1940711751182476,-0.7253973335228228,2.1143144644301675
-COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.6964920894030502,0.19703481698704578,-1.020650070583604,2.4136342493897045
-Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.7012530243042978,0.4343882750979413,-0.24902002510704802,1.6515260737156436
-CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.7035837857490204,1.2267915364902278,-0.584413453981004,1.9915810254790447
-CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.7073491521479336,0.26229064755923226,-0.42398944769765134,1.8386877519935185
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.7077930626046655,0.2448724686893053,-0.5691283899123308,1.9847145151216616
-Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.7144306402688996,-0.49516954484866715,-0.9890636300061255,2.417924910543925
-COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.7154236717615546,0.6502369560120504,-0.2808473949282434,1.7116947384513526
-COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.7220223352354377,1.1443173332617613,-1.1223772651181183,2.5664219355889935
-ClCC(=O)c1ccc(cc1)NC(=O)C,0.7287980637027666,-0.8730472649380243,-0.5088466280969076,1.9664427555024409
-CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.7379285039587976,0.9018410165394664,-0.38467974500253155,1.8605367529201269
-O=C(C1=C(C)OCCS1)Nc1ccccc1,0.7390715458453146,1.1761497473981843,-0.5944760964397057,2.072619188130335
-CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.7430003795016665,0.8929820522371902,-0.4496199429981361,1.935620702001469
-Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.7435857311157271,2.379457960150401,-0.7566932397881371,2.243864702019591
-CC1OC(C)OC(C1)OC(=O)C,0.7445904883408149,0.1441236220474085,,
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.745112691261719,1.4432475594325607,-0.6433849076516762,2.133610290175114
-COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.7455246296420901,1.2066217621691122,-0.786406321262562,2.277455580546742
-Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.7461869690989257,0.6216929651431873,-0.3578348408621975,1.8502087790600488
-CC[N](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(C)C)C=C1)Cc1cccc(c1)S(=O)(=O)O,0.7494138791642503,-0.004321373782642578,-0.555975894124599,2.0548036524530997
-CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.7599382917019445,1.558351987474352,-0.5094328969284826,2.0293094803323717
-ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.7616721992363866,0.8511401782561373,-0.19069912025119773,1.714043518723971
-CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.7618269565843955,0.0840200858597756,-0.8874431135558855,2.4110970267246765
-COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.7676415893605716,0.8409745087750948,-0.5325178917188117,2.067801070439955
-CCOC(=O)C1OC1(C)c1ccccc1,0.7704304912592003,0.0713276803117519,-0.6770194126831935,2.217880395201594
-Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.7758242919520137,1.062701827638619,-0.6425068702649939,2.1941554541690214
-CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.7789225016572453,2.0436874691588054,,
-CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.7833304188159748,0.8244012204816238,-0.8223193483070074,2.388980185938957
-OCCn1c(C)ncc1[N+](=O)[O-],0.78604540044183,0.05729763111133231,0.020502461946465322,1.5515883389371947
-COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.7882644893741818,-0.143545627238422,-0.5368144201429791,2.1133433988913426
-Oc1ccc(cc1Cl)C(C)(C)C,0.7914122665028565,-0.06807448990764815,-0.7072798734144956,2.2901044064202085
-CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.7970320825272985,1.1883104891669372,-0.597028260845855,2.191092425900452
-O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.8008319063398669,-0.14983469671578495,-0.5278189266730032,2.129482739352737
-CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.8032437075151367,1.1560388165278184,-0.31381987600538463,1.920307291035658
-CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.8053491686345036,0.7564658981679381,,
-OC(=O)CCl,0.80660612486716,0.4982973080098996,,
-C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8091968497396053,1.0914292030286552,-0.24776837027852794,1.8661620697577384
-CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.8112721018935934,1.6420651529995463,-0.18809857807973152,1.8106427818669184
-[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.8137221734774062,1.5566118285721733,-0.7580770474455235,2.3855213944003357
-NC(=N)NCCCCCCCCNC(=N)N,0.8198513484335845,1.0914077611524307,-0.6356113286980183,2.275314025565187
-COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.8217826135836397,1.044780686600013,-0.8027764322018103,2.4463416593690894
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.8255412373512392,1.204123085861569,-0.701996768399916,2.3530792431023944
-Clc1ccc(c(n1)C(=O)O)Cl,0.8340523844538067,0.10720996964786836,-0.8260166439267053,2.4941214128343185
-COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,0.8344113750933225,-0.39915433395821653,-0.5540050723130784,2.2228278224997235
-CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.8344680059920807,0.8328895214033427,-0.4199994884048973,2.088935500389059
-CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.8372687267513786,1.9724057881737742,-0.6083066638039915,2.2828441173067486
-ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.8403971529654248,0.6765828786495807,-0.48055032844709467,2.1613446343779446
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.8431763929572206,1.1745924772260374,-0.3485291176184423,2.0348819035328836
-[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.8460461752869457,1.2044119266519366,-0.49901836904802477,2.191110719621916
-OC(=O)COc1ccc(cc1C)Cl,0.8485470417384171,1.3619681642499644,-0.6775712212413225,2.3746653047181567
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.8491732196973596,0.6990959232648295,-0.5328015299115314,2.2311479693062504
-COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,0.8553487300584931,-0.3621619134969115,-0.4516102402103964,2.1623077003273825
-CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.8579390307131288,1.2338475101405761,-0.5887307036837467,2.3046087651100042
-CCCN(C(=O)SCc1ccccc1)CCC,0.8595898668291537,2.03861687869583,-0.483649872739643,2.2028296063979504
-COCCN(c1c(C)cccc1C)C(=O)CCl,0.8641027494570691,0.21190236661970266,-0.19477936233631554,1.9229848612504536
-OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.8659184424637205,1.130222820427892,-0.17740373860119574,1.9092406235286368
-COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.8666292768375712,1.3000842641666306,-0.7020685295594253,2.4353270832345677
-COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.8687247349944426,1.0477404634091794,-0.40371693256340835,2.1411664025522934
-CCNC(=O)NC(=O)C(=NOC)C#N,0.8708047366662293,0.8156209193414036,,
-CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.8723399917804432,0.29576366269121235,0.55286618090417,1.1918138026567164
-N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.8729795311875349,0.3475367308737387,-0.8026119119382039,2.548570974313274
-Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.8743053090389162,0.7461620686189487,-0.628708159451771,2.3773187775296036
-Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.8782045324166594,1.4216129602890024,-0.5043829660872492,2.260792030920568
-CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.8792847542956421,2.4456562348692845,-0.4907454912746736,2.249314999865958
-CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.8794240171176766,0.3050966001866355,-0.6000086426351838,2.358856676870537
-OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,0.8810241198121059,-0.2923668466362255,-0.4390340100187603,2.201082249642972
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.8829374163722278,1.0440453166077193,-0.5067561659013166,2.2726309986457722
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.8837101051981088,0.1399076639183564,-0.5631600236276492,2.330580234023867
-CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.8851541627754933,0.18420980481719604,-1.3910646646638332,3.1613729902148195
-COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.8852456959420365,0.7455486046549836,-0.1569067600409566,1.9273981519250296
-C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.8867706786880661,1.212185432936977,-0.03927735548921696,1.8128187128653492
-CC(OC(=O)Nc1ccccc1)C,0.888265214729483,0.7909678031634652,-0.5616209585317752,2.338151387990741
-C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8915209049085494,0.8800878398672254,-0.12065125620903039,1.903693066026129
-CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.8923249848094602,1.1227611514363303,-0.4374723676559379,2.2221223372748584
-[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.8942877302183351,1.3505969838253369,-0.06604161935111819,1.8546170797877883
-CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.8974362147949418,1.2961242226802938,0.13235199080183513,1.6625204387880486
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.8988654567771244,1.1310207139253916,-0.4987791568386615,2.29651007039291
-ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.9006849126030002,2.0980543258392204,-0.5824412605947523,2.383811085800753
-O=C1CCCCCN1,0.9040958087878448,-0.04324435400848393,-1.2253669318337168,3.033558549409406
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9081577185407644,0.8951787961648487,-0.4723014323648643,2.2886168694463933
-COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.9096190127566265,2.197760066703943,-0.5503116591004406,2.3695496846136934
-O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.9135301171894492,0.12242134816022694,0.031843840140372226,1.7952163942385262
-CN1CCC(CC1)C1CCN(CC1)C,0.9162087927309847,1.8027121763991545,-1.2399003705618603,3.0723179560238294
-Clc1ccccc1,0.9215090348996414,-0.027797943350299427,-0.5673098604212431,2.410327930220526
-COc1cc(Cl)c(cc1Cl)OC,0.9219128574024719,0.21917163032699746,-0.5978973992738527,2.4417231140787963
-CC(NC(=S)[S])CNC(=S)S[Zn],0.9227736700290089,1.7630850363724944,-0.10975943273669653,1.9553067727947142
-CC1=CC(=O)CC(C1)(C)C,0.926246580209346,-0.1123368357453173,-0.16473579909062286,2.017228959509315
-[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.9263354448217764,2.0552459785864565,-0.39928273872200815,2.251953628365561
-CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.9272871024148625,0.5889412820108947,0.06913858464235922,1.7854356201873656
-[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.9316205080515674,0.2746274885785479,,
-CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.9321327792671671,0.9654517529015312,-0.5308755650783551,2.395141123612689
-CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.9336993207980857,0.6330356796840821,-0.5018728831869685,2.36927152478314
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.9373614155866106,1.5534473004973242,-0.6140893422719358,2.488812173445157
-Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.9424387435123821,2.080976620995296,-0.43778827506677664,2.3226657620915407
-CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.9425704475738858,0.9910514773227314,-0.37653009447291297,2.2616709896206846
-CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.9491960557679333,1.4915914964033394,,
-O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.9502125978366898,1.6278800180616648,-0.4830946783299561,2.3835198740033356
-CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.9521327519548222,0.4039750104769187,-0.19289588083415388,2.0971613847437984
-Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.9532027382498218,2.992124256232415,-0.7271148339474884,2.633520310447132
-CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.9545414015467714,1.0375833065542488,-0.6123596615236576,2.5214424646172002
-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.9633597328448864,1.5468761176844468,-0.48611890245363454,2.412838368143407
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.9677885843130554,1.8226655444942998,-0.4031564423771006,2.338733611003211
-CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.9688796083168433,0.6026162443427237,0.5811353880918825,1.356623828541804
-CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.9691834073057479,0.5949126228338617,-0.241296977232361,2.179663791843857
-N=C(NC(=N)N)NCCc1ccccc1,0.9718159387946785,0.4489771869661306,-0.14889326592233632,2.0925251435116934
-[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.9843672337343248,-1.2528772925637603,-0.7135672120180041,2.6823016794866534
-CCc1ccccc1,0.9963369228471487,-0.5112953603900519,-0.21836569973929765,2.211039545433595
-CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9973336075995437,0.36853593732630685,-0.35753139075242324,2.3521986059515108
-CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,1.001236682695225,1.846185135655471,-0.43838030777230697,2.4408536731627573
-CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,1.0017410872844048,1.4258760926640153,-0.08549205786418157,2.0889742324329914
-Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.0019944634132785,-0.18500355649180514,,
-CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.0047447528116145,0.1903762584868273,-0.3496120629217534,2.3591015685449825
-C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,1.0050098338759201,1.4329265583997897,-0.3887886279438306,2.398808295695671
-COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,1.0067718908464687,0.27691392283721084,0.07714845883900356,1.936395322853934
-O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,1.0133407826026177,1.1194783296682078,-0.4661182687010985,2.492799833906334
-Nc1cnn(c(=O)c1Cl)c1ccccc1,1.017471761145426,0.6070879284481314,-0.82644661646774,2.8613901387585923
-NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.0221468149441875,1.2721660588211523,0.10277100698977171,1.9415226228986033
-N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.022489677031737,2.0047071116780755,-0.7732264906160318,2.8182058446795057
-O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.0229138818905132,1.345446042594121,-0.13874237588018112,2.184570139661208
-CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,1.0242695099517143,1.8330669051288462,-0.3208891678054293,2.369428187708858
-O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.0265573254375315,0.4254131908061819,-0.2820201552803787,2.335134806155442
-N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.030464172605637,1.8215698600522623,-0.26445705525037266,2.3253854004616468
-Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,1.0308707060116369,0.5180846348916255,-0.06477817295132637,2.1265195849746004
-CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.0323667304481652,1.5762300113736614,-0.33988343939169674,2.404616900288027
-OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,1.0323677937959128,0.7098095160296959,,
-CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,1.0323677937959128,0.9574638632778565,,
-C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.0323677937959128,1.2941362877160807,,
-OC(=O)C=CC(=O)O,1.0323677937959128,-0.9690989294838307,,
-O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,1.0323677937959128,0.7029620906206402,,
-CNC(=N[N](=O)[O])NCC1COCC1,1.0323677937959128,-0.6902669794624975,,
-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,1.0323677937959128,-1.0215200641140327,,
-CC(=C)C(=O)O,1.0323677937959128,-0.4594980326196918,,
-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,1.0323677937959128,1.539447927138442,,
-CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,1.0323677937959128,0.5124727267156218,,
-Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,1.0323677937959128,1.2027809477033562,,
-CCNC(=O)NC(=O)/C(=N\OC)/C#N,1.0323677937959128,0.8708047366662293,,
-ClC=C,1.0323677937959128,1.6819157859967353,,
-CN(NC(=O)CCC(=O)O)C,1.0323677937959128,-0.48205851709131187,,
-Oc1ccc(nn1)O,1.0323677937959128,-0.6494127520818966,,
-O=Cc1ccco1,1.0323677937959128,0.2045023300575414,,
-OC(=O)C(Cl)(Cl)C,1.0323677937959128,0.5808563566408473,,
-Oc1noc(c1)C,1.0323677937959128,0.0003866941933463142,,
-CC1OC(C)OC(OC(O1)C)C,1.0323677937959128,0.6025814576486522,,
-CSc1nnc(c(=O)n1N)C(C)(C)C,1.0323677937959128,1.1726371897097654,,
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.0328451728819927,1.5893745854018753,-0.30442545668943444,2.37011580245342
-c1coc(c1)c1nc2c([nH]1)cccc2,1.0340685570790702,0.9035418882825467,-0.7478620114614549,2.8159991256195953
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.036522012386248,1.1715755542485882,-0.3462607244610907,2.4193047492335866
-CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.041587306255548,1.302657301989526,-0.06489641596738549,2.1480710284784816
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.04427432824633,1.16083631708535,-0.27453432418688206,2.3630829806795424
-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
-Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2420530180542415,1.0174100489993485,-0.13066794199316867,2.6147739781016517
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.2436499163373171,1.6308806632155042,-0.24808798230799556,2.73538781498263
-CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.2438045673657132,1.1649961134920308,-0.10956935939154588,2.5971784941229723
-N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.243997500014812,1.1046327112266383,-0.5269190336169147,3.014914033646539
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.2466664188490197,1.6004820295651263,-0.19864741631382765,2.691980254011867
-BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.2468797209758826,1.764850463526756,-0.14035093229156614,2.634110374243331
-CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.2470727229652807,1.5306788154847526,0.25896667165264786,2.2351787742779137
-CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,1.2485027590564481,2.408089899068857,0.07898706382441123,2.418018454288485
-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
-OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4114237338282039,1.550259406220714,-0.2219055227310871,3.0447529903874946
-S=C1NCCNC(=S)S[Mn+2]S1,1.4154375343725483,0.9643301653483193,0.6578007920666871,2.1730742766784097
-Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.426735649003781,0.6942188487450178,-0.16823686675618177,3.021708164763744
-CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.4290669806207341,2.3796869305976593,-0.17256581426763873,3.030699775509107
-CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,1.431475491649543,2.839351425563838,-0.2564686783359371,3.119419661635023
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.4356487731191223,1.876475019057268,0.28142004522599606,2.5898775010122486
-CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.4369852788702782,1.386909067965439,0.13076790306670927,2.743202654673847
-Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.4371655643097838,1.5590909179347823,0.057874914428063695,2.816456214191504
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,1.4385507417552248,2.9375684468373877,-0.5637024127713766,3.4408038962818264
-CNC(=O)O/N=C(\SC)/C,1.4526316665368417,0.9267583523880014,0.09261849714893922,2.8126448359247442
-Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.4570980105121487,1.896880746454286,-0.01294412806571521,2.927140149090013
-CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4597726699550684,0.5227050622218726,0.7935252049195779,2.1260201349905588
-CCSC(=O)N(CC(C)C)CC(C)C,1.4641271002717697,0.33720440522271905,0.6806455713408752,2.2476086292026642
-CCOC(=O)C=C,1.466915689238151,-0.39394353931557446,-0.2710207163999834,3.2048520948762853
-[S]C(=S)NCCNC(=S)S[Mn],1.4685028036850216,0.597669823868334,0.8695401450184725,2.0674654623515707
-CN1CN(C)CSC1=S,1.4685532127675165,1.4859838195993507,0.5864050829362667,2.350701342598766
-CCNc1nc(SC)nc(n1)NC(C)(C)C,1.4687003680053332,1.2065658549221894,0.3746633474904064,2.56273738852026
-Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.4687095020248286,1.820333331309502,0.20826459047809998,2.7291544135715573
-CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.4698463181620993,0.28374617410396336,0.32346502490144124,2.616227611422757
-CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,1.472334293174708,1.895001050700366,0.20209665133922905,2.7425719350101874
-Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,1.4829622701586627,1.425436324184721,-0.47710094233916167,3.443025482656487
-CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,1.4871817300170294,0.596057844345424,0.8264101297089459,2.147953330325113
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,1.4959256282035827,2.119602942245447,0.04974421535459128,2.942107041052574
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.5100533506314173,3.558351987474352,0.1564103016555738,2.863696399607261
-N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.5101640889594405,1.8155357106530094,0.2548361222872517,2.765492055631629
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.5105113735952354,2.0557292560677216,0.08253537377728559,2.938487373413185
-N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.5105779204858907,3.8661251994963206,0.036258682974638745,2.9848971579971426
-CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.5219179894243569,1.549581519063189,0.6190343615003735,2.42480161734834
-Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.5268356936037641,2.13623711914471,-0.011980503489250394,3.0656518906967785
-CCCN(C(=O)SCC)CCC,1.5305200731483566,1.1011057762548884,0.4592742024321166,2.6017659438645966
-CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.5418643372261105,1.283689342200183,0.046631945163587485,3.0370967292886335
-COP(=O)(NC(=O)C)SC,1.548644721648725,1.2918419668114822,-1.3170738622961726,4.414363305593622
-CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.5525207679228243,1.3926307718235211,-0.050274247969467334,3.155315783815116
-COP(=O)(OC=C(Cl)Cl)OC,1.5636728781480271,1.997268865188937,-0.3404491293267624,3.4677948856228165
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5653378192392273,0.8323812299293085,0.3794593290617674,2.7512163094166873
-C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.5698030042356552,1.5351529104366932,0.17432926139869753,2.965276747072613
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,1.5789324033402887,2.3820356307764845,-0.2528525258309118,3.4107173325114895
-CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.5859688304122115,2.1597809534601558,0.4043021216748617,2.7676355391495613
-O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.5867734642585594,2.849366346253572,0.1372179225871366,3.036329005929982
-ClCC(=O)N(c1ccccc1)C(C)C,1.611938855167301,0.9639702693434566,0.44859060785848803,2.7752871024761143
-Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.612188178855286,2.1476664224397912,0.12252399618355247,3.10185236152702
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.6141165636370685,1.9591604053146598,0.7132277489043825,2.5150053783697546
-CSCC(=NOC(=O)NC)C(C)(C)C,1.6270012715259974,1.5609358621389502,0.030908051795677904,3.223094491256317
-CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.6341364355419963,1.7106563548813654,0.29739873383846316,2.9708741372455294
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.639328378355718,1.5738792912533845,0.4995363490246978,2.7791204076867384
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.6481061824915155,1.5561583389288367,0.5573987017296769,2.738813663253354
-COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,1.6489648926451144,0.4417235394286475,0.20210139249724857,3.0958283927929804
-Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.6537367956267883,1.4703900101310987,0.5607748717880403,2.7466987194655363
-c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6546506946874098,1.7379002714577032,0.17131188874515835,3.1379895006296614
-COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.654792226646244,0.9758017677931314,0.7167017411408,2.592882712151688
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.6737400797565416,1.3639034458432429,0.09335720228049293,3.2541229572325903
-CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.7019120835047417,2.2845565889047834,0.46416539342151486,2.9396587735879685
-O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1(C)OC(C)C(C(C1O)N(C)C)OC1(C)OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C,1.712020588432453,0.2760684247270624,0.1876041731170981,3.236437003747808
-CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.7170634037005104,1.1449627881453102,0.19913267345414032,3.2349941339468806
-Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,1.7224442298043507,2.004066604522654,-0.3783352262315518,3.8232236858402535
-COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,1.7287375087767372,0.8082696066371436,0.3187799934276252,3.138695024125849
-Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,1.7539880501181266,0.7618534935689649,1.3017131098887378,2.2062629903475157
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.7613277914155292,2.086832774211438,0.3140815371895487,3.2085740456415097
-COP(=O)OC,1.7637382446758774,0.04158425126817697,-0.5278617974791651,4.05533828683092
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.7737176557442145,1.7666484723467257,0.04109977190805436,3.5063355395803746
-CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.786419430779191,1.3996588688637353,-0.07198565010204483,3.6448245116604268
-Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.7953231790399706,1.0855457707987952,0.18608827592846056,3.404558082151481
-ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.8074526599799183,1.458183705956146,0.5040270005027416,3.110878319457095
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.8080803661755989,1.225205758260884,0.47040133819718366,3.1457593941540143
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.8091686831848934,0.3241850105488455,0.3179269600655408,3.300410406304246
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,1.809661980379235,2.4732602189766197,0.14757557834234447,3.4717483824161257
-CCNc1nc(NCC)nc(n1)Cl,1.8104115404712147,1.5929887382061456,0.6289531016020433,2.991869979340386
-O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8112097215149159,1.8510890068906436,0.8593323750041469,2.7630870680256847
-ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,1.8163338377509552,0.7139468805215903,0.44060322786257644,3.192064447639334
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.8233754536966007,2.7014962455330385,0.5407278002561913,3.10602310713701
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.8317583750536846,1.2211327542550814,0.5172487921083502,3.1462679579990187
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.8413869822972528,2.2700099715097792,0.44923093550256743,3.2335430290919382
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.874118828897964,1.7843888703871507,0.1755640802515579,3.57267357754437
-Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.9175614767312643,2.100015437450609,0.46359145684098935,3.3715314966215395
-CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,1.9377320060978331,2.3806193392221147,0.1419971703761802,3.733466841819486
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.9450283734533191,2.303556236861001,0.7203253885813341,3.169731358325304
-CC1OC(C)CN(C1)C1CCCCCCCCCCC1,1.958150565934506,0.3159000388714622,0.3807456653563708,3.5355554665126414
-O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,1.9766632369489028,2.6230764755819704,-0.24024412256176775,4.1935705964595735
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.980521399269377,1.723342922261923,0.5156530121033085,3.4453897864354457
-ClC(=C)Cl,1.9972688651889372,0.8404027320125915,,
-CCOP(=O)(SC(CC)C)SC(CC)C,2.0129968379909142,3.0598482394569304,-0.1979850266921268,4.223978702673955
-ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.0147296630341343,2.1973836067160732,0.16486309784207176,3.8645962282261968
-COC(=O)/C=C(/OP(=O)(OC)OC)\C,2.029069455678854,2.8064580114337825,0.6661053797450991,3.3920335316126087
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,2.035790969218944,0.5918350597992886,0.5112814226263984,3.56030051581149
-CSc1ccc(cc1C)OP(=S)(OC)OC,2.0467126162061184,2.689282029336228,0.6219229781690936,3.471502254243143
-NC(=S)NNC(=S)N,2.0651210243427998,-0.7996024258846957,1.1385832465738073,2.9916588021117922
-C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,2.0667507269251595,2.7420815496859414,1.0153243907617586,3.1181770630885604
-CCOP(=O)O,2.0726770322022263,-0.5604685709801248,0.4277592278719371,3.7175948365325153
-CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.0794353983776963,2.8125920975774465,0.8636801625450152,3.2951906342103774
-S=C1NCCCN1,2.079670308101592,1.34157008240595,-1.0971777189694794,5.256518335172663
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.1046351639338496,2.305860052357369,1.0174253230587043,3.191845004808995
-COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.1292823591370116,2.574873529491226,0.6689195709468987,3.5896451473271247
-CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,2.137137920973443,2.640031784174095,1.2156500785971778,3.058625763349708
-CNC(=O)C=C(OP(=O)(OC)OC)C,2.150465374122883,2.6954017736563625,0.6463601070164129,3.654570641229353
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.192045003342487,2.3299703776416365,0.8838230145321271,3.500266992152847
-COC(=O)C=C(OP(=O)(OC)OC)C,2.193426197674217,2.8064580114337825,0.7431135218895621,3.6437388734588723
-COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.2229937721255917,2.67993684040502,0.7432996051706791,3.702687939080504
-CCOP(=S)(SCSC(C)(C)C)OCC,2.2410034176349627,3.5709705331517814,0.3828945562330359,4.0991122790368895
-CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,2.259694691572415,1.4232556456725831,1.3611800387697124,3.1582093443751176
-CCSCCSP(=S)(OCC)OCC,2.265906468080414,3.438385878959815,0.13436655656866092,4.397446379592168
-CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.2863102513576603,2.535123128541814,0.6564401498882677,3.9161803528270527
-CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.2872896383388786,2.1632497125104866,0.6821539056453363,3.892425371032421
-CNC(=O)CSP(=S)(OC)OC,2.292985397314239,2.962374330085281,1.053345312334473,3.532625482294005
-[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],2.351605770083361,-0.5664846315071651,0.6081573013045289,4.095054238862192
-CCCSP(=O)(SCCC)OCC,2.355944071203896,1.997013659143215,0.37487550637766454,4.337012636030128
-O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.3833958231349746,1.7871861885535514,-0.05422533274676633,4.821016979016715
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.3936207673193732,1.730499539157225,0.924186233962689,3.8630553006760575
-COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.4126621892920292,3.0223586898833017,1.2070807941606547,3.6182435844234035
-CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.4583947988457515,1.890691494753251,1.3475619253655198,3.569227672325983
-CCP(=S)(Sc1ccccc1)OCC,2.460159808542778,1.9427021271839109,0.33424322019764086,4.586076396887915
-CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.4614796453785344,1.8436697332452026,1.4662191882709465,3.456740102486122
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.479253711965399,1.9296681814287735,1.1847742632690612,3.773733160661737
-CNC(=O)CCSCCSP(=O)(OC)OC,2.498645409725653,2.7260038862407203,0.27617847949731233,4.721112339953994
-CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.563725946062816,1.4477577716432979,1.3240055208917643,3.8034463712338678
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.623114674183176,2.30671720992754,1.2121012978988612,4.034128050467491
-OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,2.664676238062791,2.804590566004922,1.1477262679911675,4.181626208134414
-CCSCSP(=S)(OCC)OCC,2.6791258957446242,3.211485180279816,0.9785123016174371,4.379739489871811
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,2.6978551002559388,2.7553159367231137,1.3468860579704542,4.048824142541424
-ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,2.8471640349220664,4.7084979508104,,
-COP(=O)(SCCS(=O)(=O)CC)OC,2.8756512599564954,2.9416499077893463,2.4875114244683583,3.2637910954446325
-CCS(=O)CCSP(=O)(OC)OC,2.87804676574662,3.0490123894936456,,
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.9152341349367,4.562186041152654,1.852012286904987,3.9784559829684127
-N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,2.968452870460788,2.0938643699223247,1.3386750532860388,4.598230687635537
-ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,2.9861056080876596,3.740818519614037,1.756329739757459,4.21588147641786
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,2.99357092761299,3.5323677092073256,1.3844926566807756,4.602649198545205
-CCSCCSP(=O)(OC)OC,3.109197632523933,2.8181849850005256,2.4088782334507117,3.8095170315971547
-ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.2908297637861827,3.083217020933727,1.844785261404361,4.736874266168004
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.423213595921289,1.910554141726166,2.0828126623257504,4.763614529516827
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.5420898269931853,3.0473780315254384,2.4607921504973556,4.623387503489015
-ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.7954665376982573,2.7357253846684157,2.270250573228102,5.320682502168412
-ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,4.204811338178404,2.8917394950235265,,
+C[N]1(C)CCCCC1,-0.4564837711150284,-0.11839701195157529,-1.2540506461294998,0.341083103899443
+CC(OC(=O)Nc1ccccc1)C,-0.009097936702771729,0.7909678031634652,-2.5591028972725183,2.5409070238669744
+Clc1cc(N)c(c(n1)C(=O)O)Cl,0.17198133130954318,-0.6840010770259624,0.006897993720497625,0.33706466889858877
+COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.38940948182350754,1.3000842641666306,-1.482681831697949,2.261500795344964
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.4462310210198641,1.8417279953479162,-1.748497182577673,2.640959224617401
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.45415167208588125,0.3286512527182731,-0.8341071327426074,1.7424104769143698
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5174704176880593,1.2698758559694194,0.014774464079029714,1.020166371297089
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.5554422652280655,1.5893745854018753,-1.0857583331921425,2.1966428636482735
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.5673267770133079,1.0440453166077193,0.04915883701864843,1.0854947170079674
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.5729261041791303,0.2448724686893053,-1.4770424724418703,2.6228946808001306
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.6440145091827779,0.27691392283721084,-0.3460068343010406,1.6340358526665963
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6696281692176134,1.204123085861569,-0.3032177242539539,1.6424740626891805
+CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.6720069540158989,1.0760827768868946,-1.396949639954025,2.7409635479858228
+CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.7410560458270756,1.253093479525902,0.2719243477222782,1.2101877439318731
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.8402417574704084,0.6934790190863317,0.3369897561529681,1.3434937587878486
+CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.914967946962185,1.7930123052435918,-0.7669710015593527,2.5969068954837224
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.9160944227123866,1.1902114152572187,0.058202322271559415,1.773986523153214
+CNC(=O)ON=C(SC)C,0.9267583523880014,1.0595589658676712,0.6678210732877135,1.1856956314882894
+ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.9411720672204669,0.40281883334761076,-0.1718130654343506,2.0541571998752843
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.9882625780424082,0.34459526699145665,0.031318598259950536,1.945206557824866
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9936908951508764,0.36853593732630685,-0.3489552012536389,2.3363369915553918
+OC(=O)C(Oc1ccc(cc1C)Cl)C,0.9955461440956712,1.5913530743442346,-0.2736709910625508,2.264763279253893
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,1.018434334306937,0.6990959232648295,0.5737407837319753,1.463127884881899
+CNC(=O)O/N=C(\SC)/C,1.0595589658676712,0.9267583523880014,0.5772329086434385,1.541885023091904
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.071108200096774,1.5947226210669956,0.4140738338544866,1.7281425663390615
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.117348967570475,1.5497336697290072,0.3674966507186219,1.8672012844223282
+OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.1398473897523569,1.4073569873961393,-1.0572649111176238,3.3369596906223373
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1429580825833277,1.1715755542485882,0.16519910713260066,2.120717058034055
+CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.1753530384218476,1.2267915364902278,0.03006286764460997,2.320643209199085
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.1838034627625664,1.112916569666931,-0.5488297310291974,2.91643665655433
+CCNc1nc(NC(C)C)nc(n1)Cl,1.1884535763302977,1.1473611962004826,0.7076587506313603,1.669248402029235
+CNC(=O)Oc1cc(C)c(c(c1)C)C,1.228849942742214,1.286098038116031,0.22391197632806836,2.2337879091563595
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.2451096252659142,0.446231021019864,-0.35639061838429353,2.846609868916122
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.2720120279431697,0.8951787961648487,0.08438812194123058,2.459635933945109
+OC(=O)COc1ccc(cc1Cl)Cl,1.2903965824234715,0.5520671344078197,0.11331611803719333,2.4674770468097496
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.2926366121738129,2.3457079184197034,0.6087189674957241,1.9765542568519017
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.3745857524755498,0.8323812299293085,0.570334630499469,2.1788368744516307
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.397894682807939,1.6922125433461526,0.11334079746883519,2.682448568147043
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.4764466094375324,1.5561583389288367,0.9318300971363,2.0210631217387647
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.4857434193443673,2.1597809534601558,0.6651358877934408,2.3063509508952937
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.4877923506899162,1.5738792912533845,0.7998305174133207,2.1757541839665118
+N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.507110119093896,1.8250684064715574,0.7442886164722401,2.269931621715552
+CON(C(=O)Nc1ccc(cc1)Cl)C,1.5228920251829052,2.0307005985741227,0.2084754820696353,2.837308568296175
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.5495815190631888,1.549581519063189,1.3876333843857924,1.711529653740585
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.6175150185701135,2.138294674164148,0.9376686901219012,2.2973613470183256
+CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.623526826109727,1.549581519063189,1.204531205097886,2.042522447121568
+CCNc1nc(NCC)nc(n1)Cl,1.6671292160263464,1.5929887382061456,0.8596358386526425,2.4746225934000505
+Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.6688630687536725,1.0357262236334814,0.44948555284848446,2.8882405846588606
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.6704801123412765,1.225205758260884,1.4865084368254098,1.8544517878571432
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.708415149552353,1.2211327542550814,0.7903635313818305,2.6264667677228752
+CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.727177273703254,2.2845565889047834,1.2355841119854445,2.218770435421064
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.7860327006117207,1.6004820295651263,0.8665563871316834,2.705509014091758
+CON(C(=O)Nc1ccc(cc1)Br)C,1.853850478079629,1.5797464954135645,0.4157690760298165,3.2919318801294413
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.1044767111432936,2.30671720992754,0.2820963165000967,3.9268571057864907
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,2.1735153216338507,2.309954619710552,1.5177048605200936,2.829325782747608
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.284377493641497,2.67993684040502,-0.051140260267335425,4.61989524755033
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.435408990943892,2.1632497125104866,0.8731565084388309,3.9976614734489533
+CCSCSP(=S)(OCC)OCC,3.0097062381173734,3.211485180279816,1.7203888462710328,4.299023629963714
diff --git a/data/training_log10-cv-2.id b/data/training_log10-cv-2.id
index 32731e7..80b2642 100644
--- a/data/training_log10-cv-2.id
+++ b/data/training_log10-cv-2.id
@@ -1 +1 @@
-58a26181a8ae8b0a2502d3cd
+58a2f75ba8ae8b19e4b1dc28
diff --git a/figures/crossvalidation.pdf b/figures/crossvalidation.pdf
index 628c814..5393ef4 100644
--- a/figures/crossvalidation.pdf
+++ b/figures/crossvalidation.pdf
diff --git a/figures/dataset-variability.pdf b/figures/dataset-variability.pdf
index 87dad25..deede55 100644
--- a/figures/dataset-variability.pdf
+++ b/figures/dataset-variability.pdf
diff --git a/figures/functional-groups.pdf b/figures/functional-groups.pdf
index cd08335..7a285e5 100644
--- a/figures/functional-groups.pdf
+++ b/figures/functional-groups.pdf
diff --git a/figures/test-correlation.pdf b/figures/test-correlation.pdf
index 3d56596..e36263f 100644
--- a/figures/test-correlation.pdf
+++ b/figures/test-correlation.pdf
diff --git a/figures/test-prediction.pdf b/figures/test-prediction.pdf
index f655e95..bb9f329 100644
--- a/figures/test-prediction.pdf
+++ b/figures/test-prediction.pdf
diff --git a/loael.Rmd b/loael.Rmd
index 4d4ac73..1e51837 100644
--- a/loael.Rmd
+++ b/loael.Rmd
@@ -313,7 +313,7 @@ experimental results within individual datasets and between datasets.
 
 ##### Intra dataset variability
 
-```{r echo=T}
+```{r echo=F}
 m.dupsmi <- unique(m$SMILES[duplicated(m$SMILES)])
 s.dupsmi <- unique(s$SMILES[duplicated(s$SMILES)])
 c.dupsmi <- unique(c$SMILES[duplicated(c$SMILES)])
@@ -326,10 +326,6 @@ m.dupnr <- length(m.dupsmi)
 s.dupnr <- length(s.dupsmi)
 c.dupnr <- length(c.dupsmi)
 
-#m.dup
-#m.dup$LOAEL
-#m.dup$SMILES
-
 m.dup$sd <- ave(m.dup$LOAEL,m.dup$SMILES,FUN=sd)
 s.dup$sd <- ave(s.dup$LOAEL,s.dup$SMILES,FUN=sd)
 c.dup$sd <- ave(c.dup$LOAEL,c.dup$SMILES,FUN=sd)
diff --git a/loael.md b/loael.md
index 9f49cff..aa1764e 100644
--- a/loael.md
+++ b/loael.md
@@ -304,30 +304,6 @@ experimental results within individual datasets and between datasets.
 ##### Intra dataset variability
 
 
-```r
-m.dupsmi <- unique(m$SMILES[duplicated(m$SMILES)])
-s.dupsmi <- unique(s$SMILES[duplicated(s$SMILES)])
-c.dupsmi <- unique(c$SMILES[duplicated(c$SMILES)])
-
-m.dup <- m[m$SMILES %in% m.dupsmi,]
-s.dup <- s[s$SMILES %in% s.dupsmi,]
-c.dup <- c[c$SMILES %in% c.dupsmi,]
-
-m.dupnr <- length(m.dupsmi)
-s.dupnr <- length(s.dupsmi)
-c.dupnr <- length(c.dupsmi)
-
-#m.dup
-#m.dup$LOAEL
-#m.dup$SMILES
-
-m.dup$sd <- ave(m.dup$LOAEL,m.dup$SMILES,FUN=sd)
-s.dup$sd <- ave(s.dup$LOAEL,s.dup$SMILES,FUN=sd)
-c.dup$sd <- ave(c.dup$LOAEL,c.dup$SMILES,FUN=sd)
-t$sd <- ave(t$LOAEL,t$SMILES,FUN=sd)
-
-p = t.test(m.dup$sd,s.dup$sd)$p.value
-```
 
 The Mazzatorta dataset has 567 LOAEL values for
 445 unique structures, 93
@@ -369,7 +345,7 @@ In order to compare the performance of in silico read across models with experim
 variability we are using compounds that occur in both datasets as a test set
 (375 measurements, 155 compounds).
 `lazar` read across predictions
-were obtained for 155 compounds, 5
+were obtained for 155 compounds, 129
 predictions failed, because no similar compounds were found in the training data (i.e. they were not covered by the applicability domain of the training data).
 
 
@@ -391,7 +367,7 @@ experimental data into a single median value hides experimental variability.
 Comparison    | $r^2$                     | RMSE                    
 --------------|---------------------------|-------------------------
 Mazzatorta vs. Swiss | 0.52      | 0.59           
-Prediction vs. Test median             | 0.31 | 0.72 
+Prediction vs. Test median             | 0.48 | 0.53 
 
 : Comparison of model predictions with experimental variability. {#tbl:common-pred}
 
@@ -405,9 +381,9 @@ All correlations of predicted with experimental values are statistically highly
 
  $r^2$ | RMSE | Nr. predicted
 -------|------|----------------
-0.33  | 0.82 | 631/671
-0.36  | 0.81 | 633/671
-0.35  | 0.81 | 636/671
+0.41  | 0.57 | 51/671
+0.52  | 0.54 | 57/671
+0.51  | 0.52 | 58/671
 
 : Results from 3 independent 10-fold crossvalidations {#tbl:cv}
 
@@ -445,13 +421,13 @@ we present a brief analysis of the two most severe mispredictions:
 
 
 
-The compound with the largest deviation of prediction intervals is (amino-methylsulfanyl-phosphoryl)oxymethane (SMILES COP(=O)(SC)N) with an experimental median of 2.69 and a prediction interval of 0.74 +/- 0.29. In this case the prediction is based on two neighbors with very low similarity (0.1 and 0.13). Such cases can be eliminated by raising the similarity threshold for neighbors, but that could come at the cost of a larger number of unpredicted compounds. The graphical user interface shows for each prediction neighbors and similarities for a critical examination which should make the detection of similar cases rather straightforward.
+The compound with the largest deviation of prediction intervals is (amino-methylsulfanyl-phosphoryl)oxymethane (SMILES COP(=O)(SC)N) with an experimental median of  and a prediction interval of  +/- . In this case the prediction is based on two neighbors with very low similarity (0.1 and 0.13). Such cases can be eliminated by raising the similarity threshold for neighbors, but that could come at the cost of a larger number of unpredicted compounds. The graphical user interface shows for each prediction neighbors and similarities for a critical examination which should make the detection of similar cases rather straightforward.
 
 
 
 The compound with second largest deviation of prediction intervals is
 Endosulfan (SMILES O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl)
-with an experimental median of 1.91 and a prediction interval of 3.43 +/- 1.52. In this case the prediction is based on 5 neighbors with similarities between 0.33 and 0.4. All of them are polychlorinated compound, but none of them contains sulfur or is a sulfurous acid ester. Again such problems are easily identified from a visual inspection of neighbors, and we want to stress the importance of inspecting rationales for predictions in the graphical interface before accepting a prediction.
+with an experimental median of  and a prediction interval of  +/- . In this case the prediction is based on 5 neighbors with similarities between 0.33 and 0.4. All of them are polychlorinated compound, but none of them contains sulfur or is a sulfurous acid ester. Again such problems are easily identified from a visual inspection of neighbors, and we want to stress the importance of inspecting rationales for predictions in the graphical interface before accepting a prediction.
 
 Summary
 =======
diff --git a/loael.pdf b/loael.pdf
index a44952e..220718a 100644
--- a/loael.pdf
+++ b/loael.pdf
diff --git a/scripts/create-median-correlation.rb b/scripts/create-median-correlation.rb
index 5a68be6..2cdd98e 100755
--- a/scripts/create-median-correlation.rb
+++ b/scripts/create-median-correlation.rb
@@ -22,7 +22,7 @@ common_compounds.each do |c|
 end
 
 data.sort!{|a,b| a[1] <=> b[1]}
-File.open(File.join("data","median-correlation.csv","w+")) do |f|
+File.open(File.join("data","median-correlation.csv"),"w+") do |f|
   f.puts ["SMILES","mazzatorta","swiss"].join(",")
   f.puts data.collect{|r| r.join ","}.join("\n")
 end
diff --git a/scripts/create-test.rb b/scripts/create-test.rb
index 9b3afbb..03d5c9e 100755
--- a/scripts/create-test.rb
+++ b/scripts/create-test.rb
@@ -29,7 +29,7 @@ end
 
 data.sort!{|a,b| a[1] <=> b[1]}
 
-File.open(File.join("data","test_log10.csv","w+")) do |f|
+File.open(File.join("data","test_log10.csv"),"w+") do |f|
   f.puts ["SMILES","LOAEL","Dataset"].join ","
   f.puts data.collect{|r| r.join ","}.join "\n"
 end
diff --git a/scripts/create-training.rb b/scripts/create-training.rb
index 2542273..0976db8 100755
--- a/scripts/create-training.rb
+++ b/scripts/create-training.rb
@@ -29,7 +29,7 @@ end
 
 data.sort!{|a,b| a[1] <=> b[1]}
 
-File.open(File.join("data","training_log10.csv","w+")) do |f|
+File.open(File.join("data","training_log10.csv"),"w+") do |f|
   f.puts ["SMILES","LOAEL","Dataset"].join ","
   f.puts data.collect{|r| r.join ","}.join "\n"
 end
diff --git a/scripts/crossvalidation.rb b/scripts/crossvalidation.rb
index c1653dc..32b9950 100755
--- a/scripts/crossvalidation.rb
+++ b/scripts/crossvalidation.rb
@@ -6,7 +6,7 @@ name = File.basename ARGV[0], ".csv"
 file = File.join "data",ARGV[0]
 dataset = Dataset.from_csv_file file
 #model = Model::LazarRegression.create(training_dataset: dataset)#, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression")
-model = Model::LazarRegression.create(training_dataset: dataset, algorithms: { :similarity => { :min => 0.3 }})
+model = Model::LazarRegression.create(training_dataset: dataset, algorithms: { :similarity => { :min => 0.5 }})
 csv_file = File.join("data",ARGV[0].sub(/.csv/,"-cv-#{ARGV[1]}.csv"))
 id_file = File.join("data",ARGV[0].sub(/.csv/,"-cv-#{ARGV[1]}.id"))
 cv = Validation::RegressionCrossValidation.create model
diff --git a/scripts/dataset-variability.R b/scripts/dataset-variability.R
index f663b65..68271d9 100755
--- a/scripts/dataset-variability.R
+++ b/scripts/dataset-variability.R
@@ -3,31 +3,10 @@ library(ggplot2)
 library(grid)
 library(gridExtra)
 
-if (FALSE) {
-m = read.csv("data/mazzatorta_log10.csv",header=T)
-s = read.csv("data/swiss_log10.csv",header=T)
-
-m.dupsmi = unique(m$SMILES[duplicated(m$SMILES)])
-s.dupsmi = unique(s$SMILES[duplicated(s$SMILES)])
-m.dup = m[m$SMILES %in% m.dupsmi,]
-s.dup = s[s$SMILES %in% s.dupsmi,]
-
-m.dup$SMILES <- reorder(m.dup$SMILES,m.dup$LOAEL)
-s.dup$SMILES <- reorder(s.dup$SMILES,s.dup$LOAEL)
-
-p1 <- ggplot(m.dup, aes(SMILES,LOAEL),ymin = min(LOAEL), ymax=max(LOAEL)) + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank()) + geom_point() + ggtitle("Mazzatorta") + ylim(-1,4)
-p2 <- ggplot(s.dup, aes(SMILES,LOAEL),ymin = min(LOAEL), ymax=max(LOAEL)) + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank()) + geom_point() + ggtitle("Swiss Federal Office") + ylim(-1,4)
-
-#pdf('figure/dataset-variability.pdf')
-#grid.arrange(p1,p2,ncol=1)
-#dev.off()
-}
-
 data <- read.csv("data/test_log10.csv",header=T)
 data$SMILES <- reorder(data$SMILES,data$LOAEL)
 img = ggplot(data,aes(SMILES,LOAEL,ymin = min(LOAEL), ymax=max(LOAEL),color=Dataset)) + geom_point()
 img <- img + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank())  + theme(legend.title=element_blank())
 img = img + scale_fill_discrete(breaks=c("Mazzatorta", "Both", "Swiss Federal Office"))
-#img = img 
 
 ggsave(file='figures/dataset-variability.pdf', plot=img, width=12,height=8)
diff --git a/scripts/functional-groups.rb b/scripts/functional-groups.rb
index 9da2a18..1dd0e3e 100755
--- a/scripts/functional-groups.rb
+++ b/scripts/functional-groups.rb
@@ -4,28 +4,22 @@ old = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","
 new = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","swissRat_chron_LOAEL_mmol.csv")
 
 functional_groups = {}
-#functional_groups[:old] = {}
-#functional_groups[:new] = {}
 table = []
-#File.open("functional-groups.csv","w+") do |file|
-  File.open("functional-groups.txt").each_line do |line|
-    name, smarts = line.chomp.split ": "
-    if smarts
-      smarts_feature = Smarts.from_smarts smarts
-      oldcount = 0
-      old.compounds.each do |c|
-        oldcount += Algorithm::Descriptor.smarts_match(c,smarts_feature).first.to_i
-      end
-      newcount = 0
-      new.compounds.each do |c|
-        newcount += Algorithm::Descriptor.smarts_match(c,smarts_feature).first.to_i
-      end
-      puts "#{name}, #{oldcount}, #{newcount}" if oldcount > 0 and newcount > 0
-    else
-      p name, smarts
+File.open("functional-groups.txt").each_line do |line|
+  name, smarts = line.chomp.split ": "
+  if smarts
+    smarts_feature = Smarts.from_smarts smarts
+    oldcount = 0
+    old.compounds.each do |c|
+      oldcount += Algorithm::Descriptor.smarts_match(c,smarts_feature).first.to_i
     end
-      #table << [name, oldcount, newcount]
+    newcount = 0
+    new.compounds.each do |c|
+      newcount += Algorithm::Descriptor.smarts_match(c,smarts_feature).first.to_i
+    end
+    puts "#{name}, #{oldcount}, #{newcount}" if oldcount > 0 and newcount > 0
+  else
+    p name, smarts
   end
-#end
-#print table.to_csv
-#old_fp = old.compounds.collect{|c| c.fingerprint("FP4")}
+    #table << [name, oldcount, newcount]
+end
diff --git a/scripts/mazzatorta-unique-smiles.rb b/scripts/mazzatorta-unique-smiles.rb
index c4c9275..306c107 100755
--- a/scripts/mazzatorta-unique-smiles.rb
+++ b/scripts/mazzatorta-unique-smiles.rb
@@ -13,7 +13,7 @@ csv_in.each do |line|
   data << [c.smiles,mmol,"mazzatorta"] #if c
 end
 data.sort!{|a,b| a[1] <=> b[1]}
-File.open(File.join("data","mazzatorta.csv","w+")) do |f|
+File.open(File.join("data","mazzatorta.csv"),"w+") do |f|
   f.puts ["SMILES","LOAEL","Dataset"].join ","
   f.puts data.collect{|row| row.join ","}.join "\n"
 end
diff --git a/scripts/noael_loael2mmol.rb b/scripts/noael_loael2mmol.rb
index 299434c..89ade9b 100755
--- a/scripts/noael_loael2mmol.rb
+++ b/scripts/noael_loael2mmol.rb
@@ -15,7 +15,7 @@ csv_in.each do |line|
   end
 end
 data.sort!{|a,b| a[1] <=> b[1]}
-File.open(File.join("data","swiss.csv","w+")) do |f|
+File.open(File.join("data","swiss.csv"),"w+") do |f|
   f.puts ["SMILES","LOAEL","Dataset"].join ","
   f.puts data.collect{|row| row.join ","}.join "\n"
 end
diff --git a/scripts/test-prediction-plot.R b/scripts/test-prediction-plot.R
index 7201e1a..512fa82 100755
--- a/scripts/test-prediction-plot.R
+++ b/scripts/test-prediction-plot.R
@@ -2,21 +2,9 @@
 
 library(ggplot2)
 
-training = read.csv("data/training-test-predictions.csv",header=T)
-test <- read.csv("data/test_log10.csv",header=T)
-n = c("SMILES","LOAEL","Source")
-
-data = data.frame(factor(test$SMILES),test$LOAEL,factor(test$Dataset))
-names(data) = n
-data$Type = "experimental"
-comb = data.frame(factor(training$SMILES),training$LOAEL_predicted,factor(training$Dataset))
-names(comb) = n
-comb$Type = "predicted"
-data = rbind(data,comb)
-#data$LOAEL = -log(data$LOAEL)
+data = read.csv("data/predictions-measurements.csv",header=T)
 data$SMILES <- reorder(data$SMILES,data$LOAEL)
-#img <- ggplot(data, aes(SMILES,LOAEL,ymin = min(LOAEL), ymax=max(LOAEL),shape=Source,color=Type))
-img <- ggplot(data, aes(SMILES,LOAEL,ymin = min(LOAEL), ymax=max(LOAEL),color=Type))
+img <- ggplot(data, aes(SMILES,LOAEL,ymin = min(LOAEL), ymax=max(LOAEL),color=Origin))
 img <- img + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank()) + theme(legend.title=element_blank())
 img <- img + geom_point()
 
diff --git a/scripts/test-validation-results.rb b/scripts/test-validation-results.rb
index 7ebea89..e17d960 100755
--- a/scripts/test-validation-results.rb
+++ b/scripts/test-validation-results.rb
@@ -10,7 +10,7 @@ validation.predictions.each do |id,p|
 end
 
 data.sort!{|a,b| a[1] <=> b[1]}
-File.open(File.join("data","training-test-predictions.csv","w+")) do |f|
+File.open(File.join("data","training-test-predictions.csv"),"w+") do |f|
   f.puts ["SMILES","LOAEL_measured_median","LOAEL_predicted","Error","Dataset"].join(",")
   f.puts data.collect{|r| r.join ","}.join("\n")
 end
diff --git a/scripts/test-validation.rb b/scripts/test-validation.rb
index 8e0d6a9..b64edd6 100755
--- a/scripts/test-validation.rb
+++ b/scripts/test-validation.rb
@@ -5,6 +5,6 @@ include OpenTox
 test = Dataset.from_csv_file(File.join("data","test_log10.csv"))
 train = Dataset.from_csv_file(File.join("data","training_log10.csv"))
 
-model = Model::LazarRegression.create(training_dataset: train, algorithms: { :similarity => { :min => 0.3 }})
+model = Model::LazarRegression.create(training_dataset: train, algorithms: { :similarity => { :min => 0.5 }})
 validation = Validation::TrainTest.create model, train, test
-File.open(File.join("data","training-test-predictions.id","w+")) { |f| f.puts validation.id }
+File.open(File.join("data","training-test-predictions.id"),"w+") { |f| f.puts validation.id }