dataset creation

45 files changed, 6531 insertions, 5197 deletions

diff --git a/paper/.gitignore b/paper/.gitignore
new file mode 100644
index 0000000..e5f7a48
--- /dev/null
+++ b/paper/.gitignore
@@ -0,0 +1 @@
+bak
diff --git a/paper/Makefile b/paper/Makefile
index 22018a3..ae6a549 100644
--- a/paper/Makefile
+++ b/paper/Makefile
@@ -1,17 +1,73 @@
-loael.pdf: loael.md functional-groups.pdf loael-dataset-correlation.pdf
-	pandoc --filter pandoc-citeproc loael.md -s -o loael.pdf
+# Paper
+loael.pdf: loael.md functional-groups.pdf loael-dataset-correlation.pdf rmse.R test-set-validation.csv crossvalidations.R data/common-median.csv
+
+loael.md: loael.Rmd rmse.R
 
 loael.docx: loael.md functional-groups.pdf loael-dataset-correlation.pdf
-	pandoc --filter pandoc-citeproc loael.md -s -o loael.docx
+	pandoc --filter pandoc-crossref --filter pandoc-citeproc loael.md -s -o loael.docx
+
+rmse.R: rmse.rb
+	ruby rmse.rb
+
+crossvalidations.R: crossvalidations.rb
+	ruby crossvalidations.rb
+
+test-set-validation.csv: test-set-validation.rb
+	ruby test-set-validation.rb
 
 %.md: %.Rmd
 	Rscript --vanilla -e "library(knitr); knit('$<');"
 
 %.pdf: %.md
-	pandoc --filter pandoc-citeproc $< -s -o $@
+	pandoc --filter pandoc-crossref --filter pandoc-citeproc $< -s -o $@
 
 functional-groups.pdf: functional-groups-reduced4R.csv functional-groups.R
 	R CMD BATCH functional-groups.R
 
 loael-dataset-correlation.pdf: loael-dataset-comparison.rb
 	ruby loael-dataset-comparison.rb
+
+#data/common-test.csv: create-test-set.rb
+	#ruby create-test-set.rb
+
+dataset-correlation.R: data/common-test.csv dataset-correlation.R
+	Rscript dataset-correlation.R
+
+# Validations
+
+crossvalidations:
+
+data/mazzatorta-cv.csv: crossvalidation.rb data/mazzatorta.csv 
+	ruby crossvalidation.rb data/mazzatorta.csv 
+
+test-predictions: data/mazzatorta-test-predictions.csv data/swiss-test-predictions.csv data/combined-test-predictions.csv 
+
+data/mazzatorta-test-predictions.csv: test-set-validation.rb data/test.csv data/mazzatorta.csv 
+	ruby test-set-validation.rb mazzatorta.csv
+data/swiss-test-predictions.csv: test-set-validation.rb data/test.csv data/swiss.csv
+	ruby test-set-validation.rb swiss.csv
+data/combined-test-predictions.csv: test-set-validation.rb data/test.csv data/combined.csv
+	ruby test-set-validation.rb combined.csv
+
+# Datasets
+
+datasets: data/median-correlation.csv data/test.csv data/combined.csv data/mazzatorta.csv data/swiss.csv
+
+# Medians for dataset correlation
+data/median-correlation.csv: create-median-correlation.rb data/mazzatorta.csv data/swiss.csv
+	ruby create-median-correlation.rb
+
+# Test set
+data/test.csv: create-test.rb data/mazzatorta.csv data/swiss.csv
+	ruby create-test.rb
+
+# Combined training set
+data/combined.csv: create-combined.rb data/mazzatorta.csv data/swiss.csv
+	ruby create-combined.rb
+
+# Datasets with unique smiles
+data/mazzatorta.csv: unique-smiles.rb data/LOAEL_mg_corrected_smiles_mmol.csv 
+	ruby unique-smiles.rb data/LOAEL_mg_corrected_smiles_mmol.csv "mazzatorta"
+
+data/swiss.csv: unique-smiles.rb data/swissRat_chron_LOAEL_mmol.csv
+	ruby unique-smiles.rb data/swissRat_chron_LOAEL_mmol.csv "swiss"
diff --git a/paper/appendix/functional-groups.csv b/paper/appendix/functional-groups.csv
new file mode 120000
index 0000000..ce02e14
--- /dev/null
+++ b/paper/appendix/functional-groups.csv
@@ -0,0 +1 @@
+functional-groups.csv
\ No newline at end of file
diff --git a/paper/create-combined.rb b/paper/create-combined.rb
new file mode 100644
index 0000000..ef3c7a2
--- /dev/null
+++ b/paper/create-combined.rb
@@ -0,0 +1,34 @@
+require_relative 'include.rb'
+
+old = Dataset.from_csv_file File.join(DATA,"mazzatorta.csv")
+new = Dataset.from_csv_file File.join(DATA,"swiss.csv")
+
+common_compound_ids = (old.compound_ids + new.compound_ids).uniq
+
+data = []
+common_compound_ids.each do |cid|
+  c = Compound.find cid
+  old_values = old.values(c,old.features.first)
+  new_values = new.values(c,new.features.first)
+  identical = old_values & new_values
+  unless identical.empty?
+    old_values -= identical
+    new_values -= identical
+  end
+  identical.each do |v|
+    data << [c.smiles,v,"mazzatorta, swiss"]
+  end
+  old_values.each do |v|
+    data << [c.smiles,v,"mazzatorta"]
+  end
+  new_values.each do |v|
+    data << [c.smiles,v,"swiss"]
+  end
+end
+
+data.sort!{|a,b| a[1] <=> b[1]}
+
+CSV.open(File.join(DATA,"combined.csv"),"w+") do |csv|
+  csv << ["SMILES","LOAEL","Dataset"]
+  data.each{|r| csv << r}
+end
diff --git a/paper/create-median-correlation.rb b/paper/create-median-correlation.rb
new file mode 100644
index 0000000..6aeee11
--- /dev/null
+++ b/paper/create-median-correlation.rb
@@ -0,0 +1,28 @@
+require_relative 'include.rb'
+
+old = Dataset.from_csv_file File.join(DATA,"mazzatorta.csv")
+new = Dataset.from_csv_file File.join(DATA,"swiss.csv")
+
+common_compound_ids = (old.compound_ids & new.compound_ids).uniq
+
+data = []
+common_compound_ids.each do |cid|
+  c = Compound.find cid
+  old_values = old.values(c,old.features.first)
+  new_values = new.values(c,new.features.first)
+  identical = old_values & new_values
+  unless identical.empty?
+    old_values -= identical
+    new_values -= identical
+  end
+  unless old_values.empty? or new_values.empty?
+    data << [c.smiles,old_values.mean,new_values.mean]
+  end
+end
+
+data.sort!{|a,b| a[1] <=> b[1]}
+
+CSV.open(File.join(DATA,"common-median.csv"),"w+") do |csv|
+  csv << ["SMILES","mazzatorta","swiss"]
+  data.each{|r| csv << r}
+end
diff --git a/paper/create-test.rb b/paper/create-test.rb
new file mode 100644
index 0000000..5080448
--- /dev/null
+++ b/paper/create-test.rb
@@ -0,0 +1,34 @@
+require_relative "include.rb"
+
+old = Dataset.from_csv_file File.join(DATA,"mazzatorta.csv")
+new = Dataset.from_csv_file File.join(DATA,"swiss.csv")
+
+common_compound_ids = (old.compound_ids & new.compound_ids).uniq
+
+data = []
+common_compound_ids.each do |cid|
+  c = Compound.find cid
+  old_values = old.values(c,old.features.first)
+  new_values = new.values(c,new.features.first)
+  identical = old_values & new_values
+  unless identical.empty?
+    old_values -= identical
+    new_values -= identical
+  end
+  identical.each do |v|
+    data << [c.smiles,v,"mazzatorta, swiss"]
+  end
+  old_values.each do |v|
+    data << [c.smiles,v,"mazzatorta"]
+  end
+  new_values.each do |v|
+    data << [c.smiles,v,"swiss"]
+  end
+end
+
+data.sort!{|a,b| a[1] <=> b[1]}
+
+CSV.open(File.join(DATA,"common-test.csv"),"w+") do |csv|
+  csv << ["SMILES","LOAEL","Dataset"]
+  data.each{|r| csv << r}
+end
diff --git a/paper/create-training-test-sets.rb b/paper/create-training-test-sets.rb
deleted file mode 100644
index 1079341..0000000
--- a/paper/create-training-test-sets.rb
+++ /dev/null
@@ -1,42 +0,0 @@
-require_relative '../../lazar/lib/lazar'
-include OpenTox
-dirpath = File.join(File.dirname(__FILE__),"..","regression")
-old = CSV.read File.join(dirpath,"LOAEL_mg_corrected_smiles_mmol.csv")
-old.shift
-new = CSV.read File.join(dirpath,"swissRat_chron_LOAEL_mmol.csv")
-new.shift
-p old.size
-p new.size
-# canonical smiles
-old.collect!{|r| [Compound.from_smiles(r.first).smiles, r.last]}
-new.collect!{|r| [Compound.from_smiles(r.first).smiles, r.last]}
-old_compounds = old.collect{|r| r.first}.uniq
-new_compounds = new.collect{|r| r.first}.uniq
-p old_compounds.size
-p new_compounds.size
-common_compounds = (old_compounds & new_compounds).uniq
-p common_compounds.size
-common = []
-# TODO: canonical smiles??
-common_compounds.each do |smi|
-  old_rows = old.select{|r| r.first == smi}
-  new_rows = new.select{|r| r.first == smi}
-  common += old_rows + new_rows
-  old -= old_rows
-  new -= new_rows
-end
-header = ["SMILES","LOAEL"]
-p old.size
-p new.size
-p common.size
-{
-  "mazzatorta-loael-training.csv" => old.uniq,
-  "swiss-loael-training.csv" => new.uniq,
-  "combined-training.csv" => (old+new).uniq,
-  "common-test.csv" => common.uniq,
-}.each do |file,data|
-  CSV.open(File.join(dirpath,file),"w+") do |csv|
-    csv << header
-    data.each{|row| csv << row}
-  end
-end
diff --git a/paper/crossvalidations.R b/paper/crossvalidations.R
new file mode 100644
index 0000000..cdc4c7e
--- /dev/null
+++ b/paper/crossvalidations.R
@@ -0,0 +1,9 @@
+cv.mazzatorta.rmse <- 0.8439115008205602
+cv.mazzatorta.r.squared <- 0.3730663179459023
+cv.mazzatorta.mae <- 0.6546182843884356
+cv.swiss.rmse <- 0.7507139457130771
+cv.swiss.r.squared <- 0.2507741939299348
+cv.swiss.mae <- 0.6068918271561476
+cv.combined.rmse <- 1.4536329017938434
+cv.combined.r.squared <- 0.12100621490895397
+cv.combined.mae <- 1.2096846143410287
diff --git a/paper/crossvalidations.rb b/paper/crossvalidations.rb
new file mode 100644
index 0000000..f6a5143
--- /dev/null
+++ b/paper/crossvalidations.rb
@@ -0,0 +1,18 @@
+require_relative 'include.rb'
+file = File.join(DATA,ARGV[0])
+dataset = Dataset.from_csv_file file
+model = Model::LazarRegression.create dataset
+cv = RegressionCrossValidation.create model
+=begin
+=end
+
+datasets = ["mazzatorta","swiss","combined"]
+File.open("crossvalidations.R","w+") do |f|
+  [0,1,5].each do |i|
+    dataset = datasets.shift
+    cv = OpenTox::RegressionCrossValidation.all[i]
+    f.puts "cv.#{dataset}.rmse <- #{cv.rmse}"
+    f.puts "cv.#{dataset}.r.squared <- #{cv.r_squared}"
+    f.puts "cv.#{dataset}.mae <- #{cv.mae}"
+  end
+end
diff --git a/paper/data/LOAEL_mg_corrected_smiles_mmol.csv b/paper/data/LOAEL_mg_corrected_smiles_mmol.csv
new file mode 100644
index 0000000..921a53b
--- /dev/null
+++ b/paper/data/LOAEL_mg_corrected_smiles_mmol.csv
@@ -0,0 +1,568 @@
+SMILES,LOAEL_mmol_kg_bw_day
+C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+],7.531899781214326
+O1C(=O)C(O)=C(O)C1C(O)CO,17.323010613197102
+C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,1.119409718240544
+c(cccc1)(c1)C(C)C,3.8438632722857955
+O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,2.1556100397968727
+O=C(OCC)c(c(ccc1)C(=O)OCC)c1,19.95615854702247
+O=C(OC(OC(OC1C)C)C1)C,0.7175892491582392
+Oc(c(ccc1)C)c1C,0.04911414454620167
+Oc(ccc(c1C)C)c1,0.1145996706078039
+O=C(OCC)C=C,2.477130986890983
+c(cccc1)(c1)CC,3.843074459567654
+OCCO,4.027850816139244
+c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,8.919866912731305
+O=C,2.73096831477274
+O=C(O)C=CC(=O)O,9.313172081918696
+OCC(O)CO,74.73899985905678
+O=C(OC)c(ccc(O)c1)c1,9.858865736182537
+O=C(OCCC)c(ccc(O)c1)c1,8.324062177858794
+CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,1.3277652171188237
+OC(C(CCC1C)C(C)C)C1,3.7948308388559964
+O=C(O)C(=C)C,2.8807316686731115
+O=C(OC)c(c(O)ccc1)c1,2.366127776683809
+Oc(cccc1)c1,3.655248831064175
+O=C(OCCC)c(cc(O)c(O)c1O)c1,4.071644352421931
+OCC(O)C1C(O)=C(O)C(=O)O1,8.82332300652517
+c(cccc1)(c1)C=C,0.20163396483810905
+O=Cc(occ1)c1,0.624453213155231
+NCCNc1cccc2ccccc12,0.4241543329029509
+CN(C)(C)CCCl,2.2427665071284903
+O=C(Nc(ccc(c1)C(=O)CCl)c1)C,7.465334624174738
+c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,0.09027148189044054
+CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),0.03228091610123117
+O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3,4.308389780762046
+O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,0.9453881078267568
+Cc1cccc(CC)c1N(C(=O)CCl)COCC,0.18534506246313948
+C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+],0.46919094173712006
+CCc1cccc(CC)c1N(COC)C(=O)CCl,0.05560351873894184
+O=C(Nc(ccc(OCC)c1N)c1)C,6.1010029534002825
+Oc(ccc(N)c1)c1,6.286318149278613
+CC(N)CC(=CC=C1)C=C1,0.036980547196719206
+O(c(ccc(c1)C=CC)c1)C,2.3211612715861247
+COc1ccc(N)cc1,3.8488877932280037
+O=C(O)c(c(N)ccc1)c1,20.060380944519448
+Clc2cccc(c2)c1ccccc1,0.021202965065040626
+O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O,0.4994850207500349
+n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3,0.009924832004782804
+COC(=O)NS(=O)(=O)c1ccc(N)cc1,0.7817895162025876
+S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.0011344859332252924
+CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246
+CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,0.08510674803234901
+O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O,1.009963174498295
+c(c(cccc1)c1)(cccc2)c2,1.6211890708511503
+BrC(Cl)Cl,0.7935120501519148
+ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),0.034377949341570596
+O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,0.07752660703214034
+CC1=C(SCCO1)C(=O)Nc2ccccc2,0.1274956638724717
+ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.0006588923229380624
+O=C(O)CCl,0.317470328693963
+ClC(=CC=C1N)C=C1,0.047032433723070206
+CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,0.026531991066147967
+n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl,0.06987675250196507
+OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO,1.2093346835379808
+S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,0.0022052807653206367
+CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C,0.013712205220154254
+C(C1C2C(C(O)C(O1)OC8C(OC(OC7C(OC(OC6C(OC(OC5C(C(C(OC4C(C(C(OC3C(C(C(O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)C(C6O)O)CO)C(C7O)O)CO)C(C8O)O)CO)O)O,1.4097112541302337
+n1c(N)nc(N)nc1NC2CC2,0.09026150563412319
+COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,1.5061863289853148
+O=C(O)C(Cl)(Cl)C,0.1970361896096669
+Nc1cc(N)c(O)cc1,0.2013846888993215
+FC(F)(Cl)Cl,1.2405561628307704
+ClCCl,0.5887022388817106
+O=P(OC)(OC)OC=C(Cl)Cl,0.010408382386229365
+OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,0.05398319600278186
+ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,0.0001312648375209092
+CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3,0.49533572071941767
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+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704
+O=C(NC)CSP(OC)(OC)=S,0.001090477150926923
+COc1ccc(N)c(OC)c1,1.8018201517132568
+COP(=O)OC,0.9086866261501474
+CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1,0.1866762157041476
+CN(C)C(=O)C(c1ccccc1)c2ccccc2,0.1253592168358431
+N(c(cccc1)c1)c(cccc2)c2,0.1831908345016181
+C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,0.002984821462389602
+CCOP(=S)(OCC)SCCSCC,0.00036442614798427517
+NC(=S)NNC(N)=S,6.303842268414009
+O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,0.02574063309087087
+O=P(O)(O)CCCl,1.0381053884590363
+O=C(OCC)C(O1)C1(c(cccc2)c2)C,0.8485352051922984
+COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3,0.050108966959550236
+CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,0.07591497971688389
+c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.004971041792562443
+S=P(OCC)(Sc1ccccc1)CC,0.006414179135682054
+n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC,0.06453419527613821
+C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.017192183580611947
+O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O,0.006753217705640206
+O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2,0.19816672003956992
+n(c(c(ccc1)cc2)c1O)c2,0.9851335765350275
+c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,0.13459866849613178
+COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2,0.15252975563710267
+n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC,0.7529208210920754
+CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,0.1513509494941276
+CN(C)(CCC1)CC1,1.3133857473480115
+O=P(SCCCC)(SCCCC)SCCCC,0.003974424546249488
+COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,0.22374845318219344
+S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.006615259485207122
+CNC(=O)ON=C(C)SC,0.061648442359631114
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diff --git a/paper/data/LOAEL_mg_corrected_smiles_mmol.json b/paper/data/LOAEL_mg_corrected_smiles_mmol.json
new file mode 100644
index 0000000..8faca8b
--- /dev/null
+++ b/paper/data/LOAEL_mg_corrected_smiles_mmol.json
@@ -0,0 +1,6 @@
+{
+  "species": "Rodents",
+  "endpoint": "Lowest observed adverse effect level (LOAEL)",
+  "source": "http://www.epa.gov/ncct/dsstox/sdf_cpdbas.html",
+  "unit": "mmol/kg_bw/day"
+}
diff --git a/paper/data/combined-test-predictions.csv b/paper/data/combined-test-predictions.csv
new file mode 100644
index 0000000..30e74ba
--- /dev/null
+++ b/paper/data/combined-test-predictions.csv
@@ -0,0 +1,151 @@
+SMILES,LOAEL,Confidence
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+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,0.13193009603279973,1
diff --git a/paper/data/combined.csv b/paper/data/combined.csv
new file mode 100644
index 0000000..25c00e3
--- /dev/null
+++ b/paper/data/combined.csv
@@ -0,0 +1,1015 @@
+SMILES,LOAEL,Dataset
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+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.005938151689011985,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.006038720639060896,swiss
+ClC([N+](=O)[O-])(Cl)Cl,0.006083642787963147,swiss
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,mazzatorta
+COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.006342219438128827,mazzatorta
+ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.006347661308292605,mazzatorta
+COP(=O)(SC)N,0.006377136181192296,mazzatorta
+CCP(=S)(Sc1ccccc1)OCC,0.006414179135682054,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.006615259485207122,mazzatorta
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.006747899500347733,mazzatorta
+CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481385934503825,mazzatorta
+O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,0.006753217705640206,mazzatorta
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319575237628,swiss
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397,mazzatorta
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0068777238395693234,swiss
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.006921775895097049,swiss
+CCOP(=S)(SCSC(C)(C)C)OCC,0.006934077036209056,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905370826580775,mazzatorta
+Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176254993963305,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126617932723449,mazzatorta
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126618167084564,swiss
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.007293179580314936,swiss
+Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074288460468996,mazzatorta
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0074006409463509264,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,swiss
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.007657523838454347,mazzatorta
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,mazzatorta
+Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943029289634557,mazzatorta
+N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.008056334643428573,swiss
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.00813048252144793,mazzatorta
+CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.00817493363915869,swiss
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,mazzatorta
+Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.00821343424858256,swiss
+Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.008246440044818412,mazzatorta
+Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.008385443694386083,swiss
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.008508644649457775,swiss
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.008583378006954733,swiss
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.008805487227420639,mazzatorta
+CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.00904300899921393,mazzatorta
+Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.00913621053742932,swiss
+CCCN(C(=O)SCc1ccccc1)CCC,0.009149216533940492,swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.009267253123156974,swiss
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.009301369775521361,mazzatorta
+CON(C(=O)Nc1ccc(cc1)Cl)C,0.00931754394759366,swiss
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.009436904951368202,swiss
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.009498211030948741,swiss
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.009625729959721526,swiss
+COP(=O)(OC=C(Cl)Cl)OC,0.009729574839301364,mazzatorta
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.009886227162529472,swiss
+N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.009892243396986886,swiss
+Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.009906758425540224,swiss
+CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.009909494556264633,swiss
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.009938002763559809,mazzatorta
+OCC(CCl)O,0.009951195933270719,swiss
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036375840596658,mazzatorta
+CCCSP(=O)(SCCC)OCC,0.010068539755671456,swiss
+FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010111728942243584,mazzatorta
+COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241,swiss
+COP(=O)(OC=C(Cl)Cl)OC,0.010408382386229365,mazzatorta
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.010428101697378017,swiss
+CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010655682947629983,swiss
+CCSC(=O)N1CCCCCC1,0.010677920910561842,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010688854065726137,swiss
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262,"mazzatorta, swiss"
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01086969686236098,swiss
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010985502766340648,mazzatorta
+CCCSP(=O)(SCCC)OCC,0.011141416681473747,mazzatorta
+O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.011264301100355506,swiss
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.011395676083924233,swiss
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824026606519262,mazzatorta
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824026606519262,mazzatorta
+CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.012016729209736626,mazzatorta
+S=C1NCCN1,0.012235931468603481,mazzatorta
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.01228727229779905,swiss
+Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012287924553322883,mazzatorta
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.012410167132297197,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.012605530348696702,swiss
+Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268036889326992,swiss
+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,0.012734890360905185,swiss
+CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.01286229964885329,swiss
+COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.01298475189092086,swiss
+CN1CCC(CC1)C1CCN(CC1)C,0.012988179839533329,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.013290157156772887,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473309158983109,mazzatorta
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.013539867103284017,mazzatorta
+COP(=O)(NC(=O)C)SC,0.013648831720059621,"mazzatorta, swiss"
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.013691057325028715,swiss
+O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701160159437661,swiss
+CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712205220154254,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.013753746864489559,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.013815728848084595,mazzatorta
+NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.013920121360835688,swiss
+CCN(C(=O)SCC)C1CCCCC1,0.013930451940080113,mazzatorta
+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409010160197152,swiss
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.014105593115928905,swiss
+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,0.014249578440471417,swiss
+CON(C(=O)Nc1ccc(cc1)Br)C,0.014357399945172603,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.014372927711833409,swiss
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397200032537671,mazzatorta
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.01448347496337274,mazzatorta
+N#Cc1c(Cl)cccc1Cl,0.014533918736325764,mazzatorta
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.014642051620845831,mazzatorta
+CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014686613132547533,swiss
+CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958135679074535,mazzatorta
+N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.014960133059978587,swiss
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,mazzatorta
+N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081279803436631,mazzatorta
+Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124216704213374,swiss
+Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.015162725459871818,swiss
+N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292167409562457,swiss
+CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015302732709143212,swiss
+O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.015577821917247702,swiss
+c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.015794866515636753,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015816808894162992,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,swiss
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.016019730669239306,mazzatorta
+CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016105987222784814,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.01616065190994549,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016160652565775233,mazzatorta
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01642869699075557,swiss
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016680921188449865,swiss
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489,swiss
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586,mazzatorta
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185417014945824,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192183580611947,mazzatorta
+CC(NC(=S)[S])CNC(=S)S[Zn],0.017255039351497643,swiss
+CC(NC(=S)[S])CNC(=S)S[Zn],0.017255039351497643,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017269661060105742,mazzatorta
+COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129419544573026,swiss
+Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.018195270551846183,swiss
+N#Cc1c(Cl)cccc1Cl,0.0186034162597095,swiss
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.018918442570430818,mazzatorta
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057288509276463,mazzatorta
+CN1CCC(CC1)C1CCN(CC1)C,0.019100264469901956,mazzatorta
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.019109609238234706,swiss
+OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302,mazzatorta
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733,mazzatorta
+CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469491695902355,swiss
+CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.019664101798126703,swiss
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,mazzatorta
+OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,mazzatorta
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020133908207418557,swiss
+CCOc1snc(n1)C(Cl)(Cl)Cl,0.020199571769078495,swiss
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,"mazzatorta, swiss"
+CCP(=S)(Sc1ccccc1)OCC,0.020298035239500172,mazzatorta
+ClC=C,0.020800592400871575,mazzatorta
+c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.021168377697732887,swiss
+Clc1cccc(c1)c1ccccc1,0.021202965065040626,mazzatorta
+CNC(=O)CSP(=S)(OC)OC,0.02180954301853846,mazzatorta
+CN1CN(C)CSC1=S,0.022184384932566064,swiss
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022530984690614337,mazzatorta
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022598624918870935,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043,"mazzatorta, swiss"
+CN(C(=S)SSC(=S)N(C)C)C,0.02275063210988447,mazzatorta
+CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.022800155556897562,swiss
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.02280382932847922,mazzatorta
+COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,"mazzatorta, swiss"
+CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.02340650588512378,swiss
+OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.023460058312320942,mazzatorta
+O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557308728421166,swiss
+CCNc1nc(NCC)nc(n1)Cl,0.024794616275543167,mazzatorta
+CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.02487724874434851,mazzatorta
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,"mazzatorta, swiss"
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02510595436954169,mazzatorta
+OC(=O)C(Oc1ccc(cc1C)Cl)C,0.02562363979237584,swiss
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625059257949535,swiss
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025749696789273527,mazzatorta
+CCNc1nc(NCC)nc(n1)Cl,0.026282293252075754,mazzatorta
+CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026531991066147967,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026675554368592185,swiss
+CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.02679478797527864,swiss
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813159469657157,mazzatorta
+O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026942980220700186,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.02703199905515791,swiss
+CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027053999376946393,mazzatorta
+CSCC(=NOC(=O)NC)C(C)(C)C,0.027483045022449526,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507493728979118,mazzatorta
+Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.027599589461626675,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.02763145769616919,mazzatorta
+CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.02764719470135984,mazzatorta
+[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758250773633555,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.02778703580061686,mazzatorta
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961199362093195,swiss
+OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167056356499628,swiss
+CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.02821118623185781,mazzatorta
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.02821118623185781,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028227806467376604,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02836244328456758,mazzatorta
+CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.02848365588181601,mazzatorta
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028523647387248163,"mazzatorta, swiss"
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028782768433509572,mazzatorta
+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,0.028877084613265123,swiss
+N#Cc1cc(Br)c(c(c1)Br)O,0.028889958940868102,swiss
+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,"mazzatorta, swiss"
+C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.029164453292198207,swiss
+Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.02921233570136655,swiss
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.02946182933426497,swiss
+CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029465850912223458,swiss
+Nc1ncn[nH]1,0.029733601205328832,mazzatorta
+Nc1n[nH]cn1,0.029733601205328832,swiss
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030123726579706293,"mazzatorta, swiss"
+Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.030226952270055448,swiss
+CN(C(=S)SSC(=S)N(C)C)C,0.03036190470594063,swiss
+COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507347552487064,swiss
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.03138138916099924,swiss
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614325062739264,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.03170650329869704,swiss
+Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.03201059303080734,mazzatorta
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.03210675757919814,swiss
+Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032154821211279785,swiss
+CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.03224060518839999,swiss
+CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.03228091610123117,mazzatorta
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.0326520524201809,swiss
+CN1CN(C)CSC1=S,0.03266034652463028,swiss
+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,0.03269690443692089,mazzatorta
+FC(=C(F)F)CCS(=O)(=O)c1ncc(s1)Cl,0.03291071649153446,swiss
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152,mazzatorta
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03331771398901528,mazzatorta
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03336499327732185,mazzatorta
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.03374687200243409,mazzatorta
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.03385342347822937,swiss
+Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.03385434330908588,swiss
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936422812922216,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03407493882440353,mazzatorta
+CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.03408246361134649,mazzatorta
+CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.03408246361134649,swiss
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03428271152063386,swiss
+ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.034377949341570596,mazzatorta
+CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034764112883573416,mazzatorta
+ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034818667907167616,swiss
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034848813981213346,swiss
+CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.03566479582586673,mazzatorta
+CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.03578732146400678,swiss
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.03634528529867737,swiss
+N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.03679735812631385,mazzatorta
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.036799624938222635,swiss
+C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.0369041241749624,swiss
+CC(Cc1ccccc1)N,0.036980547196719206,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.03744148066760202,swiss
+CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.0375078950368263,mazzatorta
+Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546481605565646,mazzatorta
+CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.03773457509937652,mazzatorta
+Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.03787805062535496,swiss
+CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.03816748004747272,swiss
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.03828744186371015,mazzatorta
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,mazzatorta
+OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.03914162418169542,mazzatorta
+CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039841737145637234,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03990998658130422,swiss
+O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.039947970982482275,swiss
+CNC(=S)S,0.04011276528748593,swiss
+CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.04042042788372036,swiss
+CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.04049199977868229,swiss
+OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.04095937862019833,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,mazzatorta
+CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.041042640567373466,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269285481015994,swiss
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,mazzatorta
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.04157699893895499,swiss
+Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.04200781934177246,swiss
+CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.04250965492362519,swiss
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042646674541424644,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04266993811611698,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.04279938325518071,swiss
+O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.042917075351131324,swiss
+ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.04297243667696324,mazzatorta
+S=C1NCCCN1,0.04303491887745652,swiss
+OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.043148047046675374,swiss
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.04326105065224025,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.044210334070631574,swiss
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.04432099700732809,swiss
+[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.04460661819584039,swiss
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335,mazzatorta
+[O-][As](=O)([O-])[O-],0.044990181342823746,mazzatorta
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.04519647299825149,mazzatorta
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407278177700156,swiss
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.04563372244789605,mazzatorta
+ClCC=CCl,0.045958425107502164,mazzatorta
+CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003238627999404,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,0.04636428436773443,swiss
+Nc1ccc(cc1)Cl,0.047032433723070206,mazzatorta
+CCCN(C(=O)SCC)CCC,0.047538995974292175,mazzatorta
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704,mazzatorta
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.04762340359884257,swiss
+[O-][Br](=O)=O,0.047692690196102956,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,mazzatorta
+S=C1NCCCN1,0.04819910832192538,swiss
+CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,mazzatorta
+Cc1cccc(c1O)C,0.04911414454620167,mazzatorta
+CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813316199071624,swiss
+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,0.04982487508940451,swiss
+CN(C(=S)SSC(=S)N(C)C)C,0.04990997903448147,"mazzatorta, swiss"
+COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050108966959550236,mazzatorta
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.05030195369030707,swiss
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942,"mazzatorta, swiss"
+CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.05056765552287047,mazzatorta
+C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,0.05079984353648191,swiss
+CCNc1nc(c(s1)C(=O)NC(c1cccs1)C#N)CC,0.05118073847356783,swiss
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051618595485714625,mazzatorta
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,swiss
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,mazzatorta
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.05166319030658296,swiss
+CNC(=O)Oc1cc(C)c(c(c1)C)C,0.05174850433885335,mazzatorta
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484,mazzatorta
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05189661748967905,"mazzatorta, swiss"
+CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976062085632144,swiss
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0524579222415799,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.052499767865960584,swiss
+O=N(=O)c1ccc(c(c1)N)C,0.05257947683683445,mazzatorta
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.05279126047017867,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.05283880559178284,swiss
+CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326004956767166,swiss
+O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352320292409515,swiss
+NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436074592710235,mazzatorta
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,swiss
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.05398319600278186,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.0542125521232289,mazzatorta
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.05492821614526029,swiss
+CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055204779037407746,swiss
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,"mazzatorta, swiss"
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184,mazzatorta
+O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,"mazzatorta, swiss"
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.05566320606558952,mazzatorta
+CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.05583516191627437,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.05590140200157206,swiss
+COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.05611797964648073,swiss
+O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.05632150550177753,swiss
+N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.056422615793681234,mazzatorta
+CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056495719658295813,mazzatorta
+CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056582904287311254,mazzatorta
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818624978773,swiss
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,mazzatorta
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05707983190600125,swiss
+CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.057470413386035736,swiss
+CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058364575374860554,mazzatorta
+CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.05846135558242613,swiss
+CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.05932124091140686,swiss
+Nc1ncn[nH]1,0.059467202410657664,mazzatorta
+Nc1n[nH]cn1,0.059467202410657664,swiss
+NC#N,0.059467202410657664,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,"mazzatorta, swiss"
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060497742776698574,swiss
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666030886662975,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639,mazzatorta
+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,0.06134969850332702,swiss
+CNC(=O)ON=C(SC)C,0.061648442359631114,mazzatorta
+CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.06174515112035177,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106180868884746,swiss
+COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062140866929396014,swiss
+CCNc1nc(SC)nc(n1)NC(C)(C)C,0.06214876624755196,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.06238747379310184,mazzatorta
+[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.06245761469536169,mazzatorta
+Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,0.06269313377509025,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.06302765174348351,mazzatorta
+ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.06336648858092589,swiss
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0636200517424888,swiss
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.06389160712181856,"mazzatorta, swiss"
+O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.06396281173215432,swiss
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.06423944765895072,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424027322808253,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.06453419527613821,mazzatorta
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.06459882942614491,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.06493710428214157,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06507320207279278,swiss
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.06546156290207059,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06559798797851273,mazzatorta
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,"mazzatorta, swiss"
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06597478470118634,mazzatorta
+[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.0664943030028045,mazzatorta
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.06719929397120725,swiss
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06773123883198195,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06822190749765324,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089,swiss
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.0690593023384914,mazzatorta
+CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.06981686853252955,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06987675250196507,mazzatorta
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.06999926640768805,mazzatorta
+CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.07046793589427701,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.07154653735936956,mazzatorta
+COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.07172655770478076,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.07190296604559293,swiss
+CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.07234386441112595,mazzatorta
+CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.07272797449373557,swiss
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.07305234130123987,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836,mazzatorta
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248,swiss
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,"mazzatorta, swiss"
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.07465930346752149,swiss
+CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.07537743365466734,mazzatorta
+Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.07583481070072216,swiss
+Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.07591497971688389,mazzatorta
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.0760257762657501,mazzatorta
+CNC(=O)Oc1cccc2c1cccc2,0.07752660703214034,mazzatorta
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.07768900686568829,mazzatorta
+N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859017665904088,swiss
+CCSC(=O)N1CCCCCC1,0.07907000434271044,mazzatorta
+CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.08001387248515598,mazzatorta
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.08101639130242413,mazzatorta
+NC(=N)NCCCCCCCCNC(=N)N,0.08102032708037427,swiss
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.08196801536106943,swiss
+Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.08212099927021806,swiss
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08272375649019124,swiss
+ClCCP(=O)(O)O,0.08304843107672291,mazzatorta
+COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.0832475217878744,mazzatorta
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.08332310268057162,swiss
+CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08392957349588569,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.08430066662269543,swiss
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08452667530010859,mazzatorta
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,mazzatorta
+CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603044408485085,mazzatorta
+CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.08603044408485085,swiss
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.08701831648543702,swiss
+COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.08766124641710438,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.08778355070659401,swiss
+CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.08894826507859208,mazzatorta
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.08906885283592852,mazzatorta
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.08947770521301585,swiss
+COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959030532555236,mazzatorta
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.08969617860069455,mazzatorta
+Nc1nc(NC2CC2)nc(n1)N,0.09026150563412319,mazzatorta
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.09027148189044054,mazzatorta
+Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.09163218547527233,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665,mazzatorta
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.09203781459712614,swiss
+Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.09210345974638111,swiss
+NC(=O)c1c(Cl)cccc1Cl,0.09261856560930491,swiss
+COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.09281779032399287,swiss
+Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.09303171987631087,swiss
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566,"mazzatorta, swiss"
+Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.09362507489225783,mazzatorta
+IC(=C(I)I)I,0.09404873168890004,mazzatorta
+OC(=O)COc1ccc(cc1C)Cl,0.0947069010825298,swiss
+Cc1nnc(c(=O)n1N)c1ccccc1,0.09643315995145703,swiss
+[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.0973945952590747,swiss
+Nc1ccc(cc1)Cl,0.09798423692306293,mazzatorta
+Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.09868947363194906,mazzatorta
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.09950572862076837,swiss
+NC(=N)NCCCCCCCCCCCCOC(=O)C,0.10160268068512719,mazzatorta
+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,0.10172294366080416,mazzatorta
+COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.1034404543369562,swiss
+CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.10393824312956665,swiss
+CC(c1nn(c(=O)n1N)C(=O)NC(C)(C)C)C,0.10485300866417636,swiss
+COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573252781458294,swiss
+[O-][N+](=O)c1cnc(n1C)C,0.10628650675790867,mazzatorta
+CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.10642121227099519,mazzatorta
+CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10827828411229923,mazzatorta
+CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10827828411229923,mazzatorta
+S=C1NCCNC(=S)S[Mn+2]S1,0.10855557507359069,swiss
+ClCC(=O)N(c1ccccc1)C(C)C,0.10865048725491992,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,0.10941971287651023,swiss
+CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.11029461661878942,swiss
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11058877880543937,mazzatorta
+COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045196043953,mazzatorta
+COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045388522976,swiss
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11395676083924232,mazzatorta
+Oc1ccc(c(c1)C)C,0.1145996706078039,mazzatorta
+N#Cc1c(N)nc(nc1N)NC1CC1,0.11566455596376966,mazzatorta
+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,0.115769562707734,swiss
+CBr,0.1158644562818127,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,mazzatorta
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.11727460798675288,swiss
+CNC(=O)O/N=C(\SC)/C,0.11836501403389492,swiss
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.1185590456888386,mazzatorta
+Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.1185642260256668,mazzatorta
+CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.11857948837239812,swiss
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11875847044790469,mazzatorta
+CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,0.1193036069506878,mazzatorta
+COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937399144446861,mazzatorta
+CCCCc1c(=O)nc([nH]c1C)NCC,0.1194525860672606,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12010651237688001,"mazzatorta, swiss"
+CNC(=O)ON=C(SC)C,0.12329688471926223,mazzatorta
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.1242747128033579,swiss
+c1coc(c1)c1nc2c([nH]1)cccc2,0.12486833177320307,swiss
+CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.1252316956521325,swiss
+CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.1253592168358431,mazzatorta
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545469800745823,swiss
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717,mazzatorta
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778321424363712,swiss
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.12919765885228982,swiss
+CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.12992280391195832,mazzatorta
+[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13016764551401042,swiss
+CCCN(C(=O)SCC)CCC,0.13205276659525605,mazzatorta
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.13459866849613178,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1348810665963127,mazzatorta
+OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13506940531624406,mazzatorta
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618183361575933,mazzatorta
+O=C(Nc1cnns1)Nc1ccccc1,0.13620822278144273,mazzatorta
+ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.1366262742927664,mazzatorta
+ClC(Br)Br,0.13683526627950768,mazzatorta
+CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.1372145060102149,mazzatorta
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13731668655832788,swiss
+Cc1cccc2c1n1cnnc1s2,0.1373938645607217,swiss
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747135609511818,swiss
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801406108477293,swiss
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932359364492994,mazzatorta
+CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13990757146198934,mazzatorta
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.1403669879303106,mazzatorta
+CC(OC(=O)Nc1cccc(c1)Cl)C,0.14040948460452124,swiss
+COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136381415796706,mazzatorta
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14421924681891674,swiss
+ClC(=C)Cl,0.14441434207714035,mazzatorta
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,0.1452393166315865,swiss
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566407168203882,mazzatorta
+CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.1461167287581588,swiss
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653013191720715,swiss
+CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14692519722320194,mazzatorta
+c1ccc(cc1)Nc1ccccc1,0.14773454395291782,"mazzatorta, swiss"
+COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816176662421726,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,mazzatorta
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565,swiss
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15042627044387033,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.1513509494941276,mazzatorta
+CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15245767876475944,mazzatorta
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15252975563710267,mazzatorta
+CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.15289184711551862,swiss
+CCNC(=O)NC(=O)C(=NOC)C#N,0.15289185096526225,mazzatorta
+Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327033840680634,mazzatorta
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+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15527684755838006,swiss
+COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.15549919159080278,mazzatorta
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+CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1687700797289615,mazzatorta
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+CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.1767583631976715,swiss
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,mazzatorta
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+N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.17901230859828976,swiss
+CBr,0.1790632506173469,swiss
+COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17965983350851364,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18015976856532,"mazzatorta, swiss"
+CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18091653347462547,swiss
+c1ccc(cc1)Nc1ccccc1,0.1831908345016181,mazzatorta
+CN1CN(C)CSC1=S,0.18486987933542975,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,mazzatorta
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+CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.19484459853450517,swiss
+OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.19506513302817866,mazzatorta
+OC(=O)C(Cl)(Cl)C,0.1970361896096669,mazzatorta
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+Nc1ccc(c(c1)N)O,0.2013846888993215,mazzatorta
+C=Cc1ccccc1,0.20163396483810905,mazzatorta
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+O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20422574060250331,mazzatorta
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+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.2098341392275743,swiss
+ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058487877925733,mazzatorta
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21766590408142725,mazzatorta
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.2189994026791292,swiss
+CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902317939829427,mazzatorta
+ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.22199225860138957,swiss
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22201922216305578,swiss
+COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22374845318219344,mazzatorta
+Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22461542255370148,mazzatorta
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+CNC(=O)Oc1ccccc1OC(C)C,0.22939978025412716,swiss
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22990526799413355,"mazzatorta, swiss"
+CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.23093421710838027,swiss
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+Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.23425888009292972,swiss
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23778815168220852,swiss
+CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.2389478027971563,mazzatorta
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+CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246,mazzatorta
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113,mazzatorta
+Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,0.24018572189384213,swiss
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799169923196304,swiss
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.24800936112986982,mazzatorta
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24848916516834604,mazzatorta
+CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968092026794356,swiss
+CC1OC(C)OC(OC(O1)C)C,0.249701719945447,swiss
+[S]C(=S)NCCNC(=S)S[Mn],0.2525424903682367,swiss
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.25479642918707424,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.2557761861991325,swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744,swiss
+Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25962686686321285,swiss
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.2690918752347788,"mazzatorta, swiss"
+Nc1cnn(c(=O)c1Cl)c1ccccc1,0.270705569703932,swiss
+OCC(CCl)O,0.27139624684320934,swiss
+ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.2732525485855328,mazzatorta
+CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.27784628232227476,mazzatorta
+CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.2782339965161208,swiss
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.2804534946915948,swiss
+OC(=O)COc1ccc(cc1Cl)Cl,0.28049546719325014,swiss
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.2805209905967611,"mazzatorta, swiss"
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.2853292217012047,mazzatorta
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.2879713060783083,swiss
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547465787728056,"mazzatorta, swiss"
+CNC(=O)Oc1cccc2c1cccc2,0.2981792578159244,mazzatorta
+COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.2989300503468667,mazzatorta
+CNC(=O)Oc1cccc2c1cccc2,0.2991731924668564,swiss
+CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012414094866885,swiss
+CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133493788161053,mazzatorta
+Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.3033262936121485,swiss
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3034972489425892,swiss
+NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.3057757345866624,swiss
+CNC(=O)Oc1cc(C)cc(c1C)C,0.30635114568601185,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31203800675365617,swiss
+ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.31323206744613685,swiss
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832,mazzatorta
+OC(=O)CCl,0.317470328693963,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143014109471235,swiss
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3260262207586085,swiss
+CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.3315102548955885,swiss
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3326798171006209,"mazzatorta, swiss"
+OC(=O)CSc1cc(/N=c/2\sc(=O)n3n2CCCC3)c(cc1Cl)F,0.33345926123075403,swiss
+CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33750750616693714,mazzatorta
+OC(=O)COc1ccc(cc1Cl)Cl,0.33930903289506065,swiss
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563108073944815,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3484961885063573,mazzatorta
+OC(=O)C(Cl)(Cl)C,0.3497269961122948,mazzatorta
+Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.35125671098854394,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3550120362604561,mazzatorta
+N=C(NC(=N)N)NCCc1ccccc1,0.35564719019232227,mazzatorta
+COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36163948246786254,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.3670674304254852,swiss
+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678012132205545,swiss
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36784842879061364,swiss
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852210915226874,"mazzatorta, swiss"
+Cc1nnc(c(=O)n1N)c1ccccc1,0.36891864539658303,swiss
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.3693416417277341,mazzatorta
+O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548404132262436,swiss
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3880867710275115,"mazzatorta, swiss"
+COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,mazzatorta
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446112244793224,swiss
+CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448424715427566,swiss
+N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.394944816927872,swiss
+CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.3961177430023906,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.4023390123323988,swiss
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719152837532353,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.423248605734443,mazzatorta
+NCCNc1cccc2c1cccc2,0.4241543329029509,mazzatorta
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,"mazzatorta, swiss"
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4315900691721648,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286371555320496,swiss
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343,mazzatorta
+CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.4410333629488144,swiss
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.4460202371248177,swiss
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.4534134152107278,mazzatorta
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.4553054263341003,swiss
+CCSC(=O)N(CC(C)C)CC(C)C,0.4600420791288938,mazzatorta
+CSC(=O)c1cccc2c1snn2,0.4608228380460223,swiss
+Cc1cc(N)c(cc1C)C,0.46595489467866197,mazzatorta
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115,swiss
+CC(C#C)(CC)O,0.4687038301254292,mazzatorta
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919094173712006,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.4705718098105875,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,mazzatorta
+ClCC[N+](C)(C)C.[Cl-],0.47447507557122687,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.4774244272684517,swiss
+CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48316627385722294,swiss
+CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.4930161419173511,swiss
+CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49533572071941767,mazzatorta
+OC(=O)C(Oc1cccc(c1)Cl)C,0.4984573741185779,mazzatorta
+COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.4994850207500349,mazzatorta
+ClC(Cl)Cl,0.502606685808163,mazzatorta
+O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.503640251987437,swiss
+CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061016308843888,swiss
+CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061016308843888,swiss
+N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.5061481392686851,swiss
+CCCOC(=O)NCCCN(C)C.Cl,0.5072793699625824,swiss
+CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5116896474609399,swiss
+CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.5120902983161549,mazzatorta
+COc1c(Cl)ccc(c1C(=O)O)Cl,0.520273850439093,mazzatorta
+CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5202976892967504,swiss
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,"mazzatorta, swiss"
+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,0.5295750507618869,mazzatorta
+[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.5313410671453993,swiss
+COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.546052144921948,mazzatorta
+COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.5465743293153008,swiss
+CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.5466515334085721,mazzatorta
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.5473855891134007,swiss
+Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.5482080783455129,mazzatorta
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,mazzatorta
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.5651787298028309,swiss
+Nc1ccc(c(c1)N(=O)=O)N,0.5681125108300529,mazzatorta
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.5690227874227859,mazzatorta
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diff --git a/paper/data/combined.json b/paper/data/combined.json
new file mode 100644
index 0000000..10b52ac
--- /dev/null
+++ b/paper/data/combined.json
@@ -0,0 +1,5 @@
+{
+  "species": "Rat",
+  "endpoint": "Lowest observed adverse effect level (LOAEL)",
+  "unit": "mmol/kg_bw/day"
+}
diff --git a/paper/data/common-median.csv b/paper/data/common-median.csv
new file mode 100644
index 0000000..f1244b0
--- /dev/null
+++ b/paper/data/common-median.csv
@@ -0,0 +1,121 @@
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+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184,0.23816840526513422
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+CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,0.056718974985359355
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717,0.034848813981213346
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.13459866849613178,0.05350296944357954
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+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932359364492994,0.03634528529867737
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+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.1560686482307559,0.14982590230152565
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+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.16929970598735858,0.13747135609511818
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+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21766590408142725,0.22201922216305578
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+CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246,0.22939978025412716
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113,0.39446112244793224
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24848916516834604,0.9318343693812976
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.25479642918707424,0.0186990521567307
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832,0.05492821614526029
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.3693416417277341,0.04432099700732809
+COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,1.3076226134187396
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343,0.4315900691721648
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,0.4553054263341003
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.44864352207850955,0.4774244272684517
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.4534134152107278,0.06546156290207059
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,0.07465930346752149
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.6205388929259232,0.2603236331298995
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,0.31203800675365617
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.6631652440985374,0.08430066662269543
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.9419645496713847,0.5651787298028309
+ClCCP(=O)(O)O,1.4025957248513201,0.9066120392542251
+CC(OC(=O)Nc1cccc(c1)Cl)C,3.510237115113031,0.14040948460452124
+OC(=O)CNCP(=O)(O)O,5.914602135360638,5.350743398456257
diff --git a/paper/data/common-test.csv b/paper/data/common-test.csv
new file mode 100644
index 0000000..390bc2f
--- /dev/null
+++ b/paper/data/common-test.csv
@@ -0,0 +1,392 @@
+SMILES,LOAEL,Dataset
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+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,0.0001733519259052264,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,0.0002080223110862717,mazzatorta
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+CCOP(=S)(SCSC(C)(C)C)OCC,0.00034670385697674235,swiss
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+CCSCSP(=S)(OCC)OCC,0.0006144925612602997,mazzatorta
+COP(=O)(SC)N,0.000708570686799144,mazzatorta
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+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.008508644649457775,swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.009267253123156974,swiss
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.009301369775521361,mazzatorta
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.009436904951368202,swiss
+COP(=O)(OC=C(Cl)Cl)OC,0.009729574839301364,mazzatorta
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.009886227162529472,swiss
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.009938002763559809,mazzatorta
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036375840596658,mazzatorta
+CCCSP(=O)(SCCC)OCC,0.010068539755671456,swiss
+COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241,swiss
+COP(=O)(OC=C(Cl)Cl)OC,0.010408382386229365,mazzatorta
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.010428101697378017,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010688854065726137,swiss
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262,"mazzatorta, swiss"
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01086969686236098,swiss
+CCCSP(=O)(SCCC)OCC,0.011141416681473747,mazzatorta
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.011395676083924233,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.01228727229779905,swiss
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.012410167132297197,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.012605530348696702,swiss
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473309158983109,mazzatorta
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.013539867103284017,mazzatorta
+COP(=O)(NC(=O)C)SC,0.013648831720059621,"mazzatorta, swiss"
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.013753746864489559,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.013815728848084595,mazzatorta
+CON(C(=O)Nc1ccc(cc1)Br)C,0.014357399945172603,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.014372927711833409,swiss
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.01448347496337274,mazzatorta
+N#Cc1c(Cl)cccc1Cl,0.014533918736325764,mazzatorta
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015816808894162992,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,swiss
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.016019730669239306,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.01616065190994549,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016160652565775233,mazzatorta
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01642869699075557,swiss
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016680921188449865,swiss
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489,swiss
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586,mazzatorta
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185417014945824,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192183580611947,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017269661060105742,mazzatorta
+N#Cc1c(Cl)cccc1Cl,0.0186034162597095,swiss
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057288509276463,mazzatorta
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.019109609238234706,swiss
+OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302,mazzatorta
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733,mazzatorta
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,mazzatorta
+OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,mazzatorta
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,"mazzatorta, swiss"
+CNC(=O)CSP(=S)(OC)OC,0.02180954301853846,mazzatorta
+CN1CN(C)CSC1=S,0.022184384932566064,swiss
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022530984690614337,mazzatorta
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022598624918870935,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043,"mazzatorta, swiss"
+CN(C(=S)SSC(=S)N(C)C)C,0.02275063210988447,mazzatorta
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.02280382932847922,mazzatorta
+COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,"mazzatorta, swiss"
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,"mazzatorta, swiss"
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02510595436954169,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025749696789273527,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813159469657157,mazzatorta
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.02703199905515791,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507493728979118,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.02763145769616919,mazzatorta
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961199362093195,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028227806467376604,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02836244328456758,mazzatorta
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028523647387248163,"mazzatorta, swiss"
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028782768433509572,mazzatorta
+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,"mazzatorta, swiss"
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.02946182933426497,swiss
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030123726579706293,"mazzatorta, swiss"
+CN(C(=S)SSC(=S)N(C)C)C,0.03036190470594063,swiss
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.03138138916099924,swiss
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.03170650329869704,swiss
+CN1CN(C)CSC1=S,0.03266034652463028,swiss
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152,mazzatorta
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03331771398901528,mazzatorta
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03336499327732185,mazzatorta
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.03374687200243409,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936422812922216,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03407493882440353,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03428271152063386,swiss
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034848813981213346,swiss
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.03634528529867737,swiss
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.036799624938222635,swiss
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.03828744186371015,mazzatorta
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,mazzatorta
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269285481015994,swiss
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,mazzatorta
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.04157699893895499,swiss
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042646674541424644,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04266993811611698,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.04279938325518071,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.044210334070631574,swiss
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.04432099700732809,swiss
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335,mazzatorta
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.04519647299825149,mazzatorta
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407278177700156,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.04636428436773443,swiss
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,mazzatorta
+CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.04990997903448147,"mazzatorta, swiss"
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.05030195369030707,swiss
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942,"mazzatorta, swiss"
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051618595485714625,mazzatorta
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,swiss
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,mazzatorta
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.05166319030658296,swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484,mazzatorta
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05189661748967905,"mazzatorta, swiss"
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0524579222415799,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.052499767865960584,swiss
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.05279126047017867,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.05283880559178284,swiss
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,swiss
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.05398319600278186,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.0542125521232289,mazzatorta
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.05492821614526029,swiss
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,"mazzatorta, swiss"
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184,mazzatorta
+O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,"mazzatorta, swiss"
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.05566320606558952,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.05590140200157206,swiss
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818624978773,swiss
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,mazzatorta
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05707983190600125,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,"mazzatorta, swiss"
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060497742776698574,swiss
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666030886662975,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106180868884746,swiss
+CN(C(=S)SSC(=S)N(C)C)C,0.06238747379310184,mazzatorta
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.06302765174348351,mazzatorta
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0636200517424888,swiss
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.06389160712181856,"mazzatorta, swiss"
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.06423944765895072,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424027322808253,swiss
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.06459882942614491,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06507320207279278,swiss
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.06546156290207059,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06559798797851273,mazzatorta
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,"mazzatorta, swiss"
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06597478470118634,mazzatorta
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.06719929397120725,swiss
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06773123883198195,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06822190749765324,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089,swiss
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.0690593023384914,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06987675250196507,mazzatorta
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.06999926640768805,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.07154653735936956,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.07190296604559293,swiss
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.07305234130123987,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836,mazzatorta
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248,swiss
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,"mazzatorta, swiss"
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.07465930346752149,swiss
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.0760257762657501,mazzatorta
+CNC(=O)Oc1cccc2c1cccc2,0.07752660703214034,mazzatorta
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.07768900686568829,mazzatorta
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.08196801536106943,swiss
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08272375649019124,swiss
+ClCCP(=O)(O)O,0.08304843107672291,mazzatorta
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.08332310268057162,swiss
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.08430066662269543,swiss
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08452667530010859,mazzatorta
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,mazzatorta
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.08778355070659401,swiss
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.08906885283592852,mazzatorta
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.08969617860069455,mazzatorta
+Nc1nc(NC2CC2)nc(n1)N,0.09026150563412319,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665,mazzatorta
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.09203781459712614,swiss
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1C)Cl,0.0947069010825298,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.10941971287651023,swiss
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11058877880543937,mazzatorta
+COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045196043953,mazzatorta
+COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045388522976,swiss
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11395676083924232,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,mazzatorta
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11875847044790469,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12010651237688001,"mazzatorta, swiss"
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.1242747128033579,swiss
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545469800745823,swiss
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717,mazzatorta
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778321424363712,swiss
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.12919765885228982,swiss
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.13459866849613178,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1348810665963127,mazzatorta
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618183361575933,mazzatorta
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13731668655832788,swiss
+Cc1cccc2c1n1cnnc1s2,0.1373938645607217,swiss
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747135609511818,swiss
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801406108477293,swiss
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932359364492994,mazzatorta
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.1403669879303106,mazzatorta
+CC(OC(=O)Nc1cccc(c1)Cl)C,0.14040948460452124,swiss
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566407168203882,mazzatorta
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653013191720715,swiss
+c1ccc(cc1)Nc1ccccc1,0.14773454395291782,"mazzatorta, swiss"
+c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,mazzatorta
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565,swiss
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15042627044387033,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.1513509494941276,mazzatorta
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15252975563710267,mazzatorta
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479245019392282,swiss
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15527684755838006,swiss
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801924849469393,swiss
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925526767843,mazzatorta
+Cc1cccc2c1n1cnnc1s2,0.16381576159162972,mazzatorta
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647322477947293,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.16860133324539087,mazzatorta
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893203350457175,swiss
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.16929970598735858,mazzatorta
+Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,"mazzatorta, swiss"
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17526912017369997,swiss
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17607780933998252,swiss
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,mazzatorta
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17867678986550448,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18015976856532,"mazzatorta, swiss"
+c1ccc(cc1)Nc1ccccc1,0.1831908345016181,mazzatorta
+CN1CN(C)CSC1=S,0.18486987933542975,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19051986050321804,mazzatorta
+COP(=O)(NC(=O)C)SC,0.1910836440808347,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.19876005527119617,"mazzatorta, swiss"
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.2098341392275743,swiss
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21766590408142725,mazzatorta
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22201922216305578,swiss
+CNC(=O)Oc1ccccc1OC(C)C,0.22939978025412716,swiss
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22990526799413355,"mazzatorta, swiss"
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23778815168220852,swiss
+CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246,mazzatorta
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799169923196304,swiss
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24848916516834604,mazzatorta
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.25479642918707424,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.2557761861991325,swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744,swiss
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.2690918752347788,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1Cl)Cl,0.28049546719325014,swiss
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.2805209905967611,"mazzatorta, swiss"
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.2853292217012047,mazzatorta
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.2879713060783083,swiss
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547465787728056,"mazzatorta, swiss"
+CNC(=O)Oc1cccc2c1cccc2,0.2981792578159244,mazzatorta
+CNC(=O)Oc1cccc2c1cccc2,0.2991731924668564,swiss
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3034972489425892,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31203800675365617,swiss
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143014109471235,swiss
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3260262207586085,swiss
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3326798171006209,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1Cl)Cl,0.33930903289506065,swiss
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3484961885063573,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3550120362604561,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.3670674304254852,swiss
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36784842879061364,swiss
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852210915226874,"mazzatorta, swiss"
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.3693416417277341,mazzatorta
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3880867710275115,"mazzatorta, swiss"
+COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,mazzatorta
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446112244793224,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.4023390123323988,swiss
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719152837532353,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.423248605734443,mazzatorta
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,"mazzatorta, swiss"
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4315900691721648,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286371555320496,swiss
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343,mazzatorta
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,mazzatorta
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.4534134152107278,mazzatorta
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.4553054263341003,swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,mazzatorta
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.4774244272684517,swiss
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,"mazzatorta, swiss"
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.5473855891134007,swiss
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,mazzatorta
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.5651787298028309,swiss
+O=Cc1ccco1,0.624453213155231,"mazzatorta, swiss"
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,mazzatorta
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344,mazzatorta
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.7386866446932013,mazzatorta
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,"mazzatorta, swiss"
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8282972172278201,swiss
+ClCCP(=O)(O)O,0.9066120392542251,swiss
+Nc1nc(NC2CC2)nc(n1)N,0.9387196585948812,swiss
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,"mazzatorta, swiss"
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0353715215347752,swiss
+ClCCP(=O)(O)O,1.0381053884590363,mazzatorta
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897268363577188,mazzatorta
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,"mazzatorta, swiss"
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.159340984210935,mazzatorta
+Oc1ccccc1c1ccccc1,1.1750384237564568,swiss
+OC(=O)C(CCP(=O)(O)C)N,1.2637552440957067,swiss
+COC(=O)Nc1nc2c([nH]1)cccc2,1.3076226134187396,swiss
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5061863289853148,mazzatorta
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465050300849357,mazzatorta
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5854670852219546,swiss
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.605986191473768,swiss
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.6860133324539086,mazzatorta
+OC(=O)CNCP(=O)(O)O,1.7743806406081915,"mazzatorta, swiss"
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8050858655278421,swiss
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,"mazzatorta, swiss"
+CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021,mazzatorta
+ClCCP(=O)(O)O,3.0866333550182015,mazzatorta
+Oc1ccccc1c1ccccc1,3.119727015073393,swiss
+OC(=O)CNCP(=O)(O)O,3.3121771958019575,swiss
+CC(OC(=O)Nc1cccc(c1)Cl)C,4.680316153484042,mazzatorta
+OC(=O)CNCP(=O)(O)O,5.559726007239,swiss
+Oc1ccccc1c1ccccc1,5.875192118782284,"mazzatorta, swiss"
+OC(=O)CNCP(=O)(O)O,5.914602135360638,mazzatorta
+OC(=O)CNCP(=O)(O)O,7.180326992327815,swiss
diff --git a/paper/data/mazzatorta-test-predictions.csv b/paper/data/mazzatorta-test-predictions.csv
new file mode 100644
index 0000000..6c61db5
--- /dev/null
+++ b/paper/data/mazzatorta-test-predictions.csv
@@ -0,0 +1,149 @@
+SMILES,LOAEL,Confidence,Dataset
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0003638692469573398,1,mazzatorta-prediction
+CCSCSP(=S)(OCC)OCC,0.0016300938762789745,1,mazzatorta-prediction
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.001847030797857755,1,mazzatorta-prediction
+CCOP(=S)(SCSC(C)(C)C)OCC,0.0031106867605998826,1,mazzatorta-prediction
+CCCSP(=O)(SCCC)OCC,0.0061411247977180205,1,mazzatorta-prediction
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.007526804342298479,1,mazzatorta-prediction
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.008291760373156038,1,mazzatorta-prediction
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.00947421966200617,1,mazzatorta-prediction
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.00998805136771544,1,mazzatorta-prediction
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.010714479147398627,1,mazzatorta-prediction
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.010980300528105117,1,mazzatorta-prediction
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.011073447351926287,1,mazzatorta-prediction
+CCOP(=O)(SC(CC)C)SC(CC)C,0.011316358861878211,1,mazzatorta-prediction
+CNC(=O)CSP(=S)(OC)OC,0.011977939066676562,1,mazzatorta-prediction
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.01285055734967491,1,mazzatorta-prediction
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.015728201435628045,1,mazzatorta-prediction
+COP(=O)(NC(=O)C)SC,0.01603420284847195,1,mazzatorta-prediction
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.01643167623693211,1,mazzatorta-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017186299494700404,1,mazzatorta-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.017235945805185275,1,mazzatorta-prediction
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.017635466228081265,1,mazzatorta-prediction
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.018612600873944375,1,mazzatorta-prediction
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.019680297281264553,1,mazzatorta-prediction
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.02067135597373707,1,mazzatorta-prediction
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.020745537156134756,1,mazzatorta-prediction
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.021687531960393556,1,mazzatorta-prediction
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0217719179484974,1,mazzatorta-prediction
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.02241011099945114,1,mazzatorta-prediction
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.022838553346053704,1,mazzatorta-prediction
+Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.024541035827570765,1,mazzatorta-prediction
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.024853325579571102,1,mazzatorta-prediction
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.025399859207357323,1,mazzatorta-prediction
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.02586178816777326,1,mazzatorta-prediction
+COP(=O)(OC=C(Cl)Cl)OC,0.027361947682508048,1,mazzatorta-prediction
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.02790918990194414,1,mazzatorta-prediction
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.03032030255266643,1,mazzatorta-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.03405677944151583,1,mazzatorta-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.03520125762569351,1,mazzatorta-prediction
+COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.0369855483661329,1,mazzatorta-prediction
+CON(C(=O)Nc1ccc(cc1)Br)C,0.0387394680026393,1,mazzatorta-prediction
+CN1CN(C)CSC1=S,0.040377923983948856,0.16666666666666666,mazzatorta-prediction
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.040449156666094756,1,mazzatorta-prediction
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diff --git a/paper/data/mazzatorta.csv b/paper/data/mazzatorta.csv
new file mode 100644
index 0000000..e481ab7
--- /dev/null
+++ b/paper/data/mazzatorta.csv
@@ -0,0 +1,568 @@
+SMILES,LOAEL,Dataset
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diff --git a/paper/data/mazzatorta.csv~ b/paper/data/mazzatorta.csv~
new file mode 100644
index 0000000..921a53b
--- /dev/null
+++ b/paper/data/mazzatorta.csv~
@@ -0,0 +1,568 @@
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diff --git a/paper/data/mazzatorta.json b/paper/data/mazzatorta.json
new file mode 100644
index 0000000..8faca8b
--- /dev/null
+++ b/paper/data/mazzatorta.json
@@ -0,0 +1,6 @@
+{
+  "species": "Rodents",
+  "endpoint": "Lowest observed adverse effect level (LOAEL)",
+  "source": "http://www.epa.gov/ncct/dsstox/sdf_cpdbas.html",
+  "unit": "mmol/kg_bw/day"
+}
diff --git a/paper/data/median-correlation.csv b/paper/data/median-correlation.csv
new file mode 100644
index 0000000..889453d
--- /dev/null
+++ b/paper/data/median-correlation.csv
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+COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,1.3076226134187396
diff --git a/paper/data/median-correlation.json b/paper/data/median-correlation.json
new file mode 100644
index 0000000..10b52ac
--- /dev/null
+++ b/paper/data/median-correlation.json
@@ -0,0 +1,5 @@
+{
+  "species": "Rat",
+  "endpoint": "Lowest observed adverse effect level (LOAEL)",
+  "unit": "mmol/kg_bw/day"
+}
diff --git a/paper/data/swiss-test-predictions.csv b/paper/data/swiss-test-predictions.csv
new file mode 100644
index 0000000..d7d3aed
--- /dev/null
+++ b/paper/data/swiss-test-predictions.csv
@@ -0,0 +1,150 @@
+SMILES,LOAEL,Confidence
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.01794715844037741,1
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diff --git a/paper/data/swiss.csv b/paper/data/swiss.csv
new file mode 100644
index 0000000..4331e3c
--- /dev/null
+++ b/paper/data/swiss.csv
@@ -0,0 +1,494 @@
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+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.08765706618306,swiss
+OC(=O)CNCP(=O)(O)O,5.559726007239,swiss
+Oc1ccccc1c1ccccc1,5.875192118782284,swiss
+OC(=O)CNCP(=O)(O)O,7.180326992327815,swiss
diff --git a/paper/data/swiss.csv~ b/paper/data/swiss.csv~
new file mode 100644
index 0000000..997d8a4
--- /dev/null
+++ b/paper/data/swiss.csv~
@@ -0,0 +1,494 @@
+SMILES,LOAEL parental as dose (mmol/kg bw per day)
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diff --git a/paper/data/swiss.json b/paper/data/swiss.json
new file mode 100644
index 0000000..10b52ac
--- /dev/null
+++ b/paper/data/swiss.json
@@ -0,0 +1,5 @@
+{
+  "species": "Rat",
+  "endpoint": "Lowest observed adverse effect level (LOAEL)",
+  "unit": "mmol/kg_bw/day"
+}
diff --git a/paper/data/swissRat_chron_LOAEL_mmol.csv b/paper/data/swissRat_chron_LOAEL_mmol.csv
new file mode 100644
index 0000000..997d8a4
--- /dev/null
+++ b/paper/data/swissRat_chron_LOAEL_mmol.csv
@@ -0,0 +1,494 @@
+SMILES,LOAEL parental as dose (mmol/kg bw per day)
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+[O-]P(OCC)([H])=O.[O-]P(OCC)([H])=O.[O-]P(OCC)([H])=O.[Al+3],3.6853523538557287
+O=S(C1=C(C(N(C)C)=O)C=CC=N1)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O,5.08765706618306
diff --git a/paper/data/swissRat_chron_LOAEL_mmol.json b/paper/data/swissRat_chron_LOAEL_mmol.json
new file mode 100644
index 0000000..10b52ac
--- /dev/null
+++ b/paper/data/swissRat_chron_LOAEL_mmol.json
@@ -0,0 +1,5 @@
+{
+  "species": "Rat",
+  "endpoint": "Lowest observed adverse effect level (LOAEL)",
+  "unit": "mmol/kg_bw/day"
+}
diff --git a/paper/data/test.csv b/paper/data/test.csv
new file mode 100644
index 0000000..59fd538
--- /dev/null
+++ b/paper/data/test.csv
@@ -0,0 +1,392 @@
+SMILES,LOAEL,Dataset
+O=Cc1ccco1,0.624453213155231,"mazzatorta, swiss"
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17607780933998252,swiss
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799169923196304,swiss
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.2557761861991325,swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05189661748967905,"mazzatorta, swiss"
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184,mazzatorta
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.009267253123156974,swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115,swiss
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,mazzatorta
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.04157699893895499,swiss
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,"mazzatorta, swiss"
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011344859332252924,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905370826580775,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.00813048252144793,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.008508644649457775,swiss
+CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246,mazzatorta
+CNC(=O)Oc1ccccc1OC(C)C,0.22939978025412716,swiss
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3880867710275115,"mazzatorta, swiss"
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,mazzatorta
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08272375649019124,swiss
+CNC(=O)Oc1cccc2c1cccc2,0.07752660703214034,mazzatorta
+CNC(=O)Oc1cccc2c1cccc2,0.2981792578159244,mazzatorta
+CNC(=O)Oc1cccc2c1cccc2,0.2991731924668564,swiss
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717,mazzatorta
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034848813981213346,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06987675250196507,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.05590140200157206,swiss
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022052807653206367,mazzatorta
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.004686221626306353,mazzatorta
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033630532459809582,swiss
+Nc1nc(NC2CC2)nc(n1)N,0.09026150563412319,mazzatorta
+Nc1nc(NC2CC2)nc(n1)N,0.9387196585948812,swiss
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030123726579706293,"mazzatorta, swiss"
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5061863289853148,mazzatorta
+COP(=O)(OC=C(Cl)Cl)OC,0.010408382386229365,mazzatorta
+COP(=O)(OC=C(Cl)Cl)OC,0.009729574839301364,mazzatorta
+COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241,swiss
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.05398319600278186,mazzatorta
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.006747899500347733,mazzatorta
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.005938151689011985,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025749696789273527,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02510595436954169,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022530984690614337,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.4023390123323988,swiss
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704,mazzatorta
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23778815168220852,swiss
+CNC(=O)CSP(=S)(OC)OC,0.001090477150926923,mazzatorta
+CNC(=O)CSP(=S)(OC)OC,0.02180954301853846,mazzatorta
+CNC(=O)CSP(=S)(OC)OC,0.000872381733741038,swiss
+c1ccc(cc1)Nc1ccccc1,0.14773454395291782,"mazzatorta, swiss"
+c1ccc(cc1)Nc1ccccc1,0.1831908345016181,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813159469657157,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.007293179580314936,swiss
+ClCCP(=O)(O)O,1.0381053884590363,mazzatorta
+ClCCP(=O)(O)O,3.0866333550182015,mazzatorta
+ClCCP(=O)(O)O,0.08304843107672291,mazzatorta
+ClCCP(=O)(O)O,0.9066120392542251,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192183580611947,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015816808894162992,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016160652565775233,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507493728979118,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.013753746864489559,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.01616065190994549,swiss
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942,"mazzatorta, swiss"
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.13459866849613178,mazzatorta
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,swiss
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15252975563710267,mazzatorta
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5854670852219546,swiss
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8050858655278421,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.1513509494941276,mazzatorta
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897268363577188,mazzatorta
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.08778355070659401,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286371555320496,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.006615259485207122,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.002646103794082849,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004134537178254452,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005292207588165698,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0021168829879502555,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005689123251910172,swiss
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.06999926640768805,mazzatorta
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666030886662975,swiss
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.06719929397120725,swiss
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.01448347496337274,mazzatorta
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.010428101697378017,swiss
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.02280382932847922,mazzatorta
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.019109609238234706,swiss
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.06302765174348351,mazzatorta
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02836244328456758,mazzatorta
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.005672488506643871,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.012605530348696702,swiss
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24848916516834604,mazzatorta
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8282972172278201,swiss
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0353715215347752,swiss
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,mazzatorta
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.04519647299825149,mazzatorta
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0068777238395693234,swiss
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3484961885063573,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269285481015994,swiss
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.2805209905967611,"mazzatorta, swiss"
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.07305234130123987,mazzatorta
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.4534134152107278,mazzatorta
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.06546156290207059,swiss
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733,mazzatorta
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016680921188449865,swiss
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566,"mazzatorta, swiss"
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479245019392282,swiss
+CN(C(=S)SSC(=S)N(C)C)C,0.04990997903448147,"mazzatorta, swiss"
+CN(C(=S)SSC(=S)N(C)C)C,0.06238747379310184,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.02275063210988447,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.03036190470594063,swiss
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.25479642918707424,mazzatorta
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.009436904951368202,swiss
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961199362093195,swiss
+COP(=O)(SC)N,0.006377136181192296,mazzatorta
+COP(=O)(SC)N,0.000708570686799144,mazzatorta
+COP(=O)(SC)N,0.002054854991717517,mazzatorta
+COP(=O)(SC)N,0.0020548549325897737,swiss
+COP(=O)(NC(=O)C)SC,0.013648831720059621,"mazzatorta, swiss"
+COP(=O)(NC(=O)C)SC,0.1910836440808347,mazzatorta
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.004928609097226672,mazzatorta
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057288509276463,mazzatorta
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01642869699075557,swiss
+OC(=O)CNCP(=O)(O)O,1.7743806406081915,"mazzatorta, swiss"
+OC(=O)CNCP(=O)(O)O,5.914602135360638,mazzatorta
+OC(=O)CNCP(=O)(O)O,3.3121771958019575,swiss
+OC(=O)CNCP(=O)(O)O,5.559726007239,swiss
+OC(=O)CNCP(=O)(O)O,7.180326992327815,swiss
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,"mazzatorta, swiss"
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036375840596658,mazzatorta
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545469800745823,swiss
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028523647387248163,"mazzatorta, swiss"
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.002852364738724816,"mazzatorta, swiss"
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489,swiss
+CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021,mazzatorta
+CC(OC(=O)Nc1cccc(c1)Cl)C,4.680316153484042,mazzatorta
+CC(OC(=O)Nc1cccc(c1)Cl)C,0.14040948460452124,swiss
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547465787728056,"mazzatorta, swiss"
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.7386866446932013,mazzatorta
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.03828744186371015,mazzatorta
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15527684755838006,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028782768433509572,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017269661060105742,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.013815728848084595,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.02763145769616919,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.044210334070631574,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.052499767865960584,swiss
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,mazzatorta
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.012410167132297197,swiss
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15042627044387033,swiss
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3326798171006209,"mazzatorta, swiss"
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3260262207586085,swiss
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1Cl)Cl,0.28049546719325014,swiss
+OC(=O)COc1ccc(cc1Cl)Cl,0.33930903289506065,swiss
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.06389160712181856,"mazzatorta, swiss"
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778321424363712,swiss
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852210915226874,"mazzatorta, swiss"
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17526912017369997,swiss
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.06423944765895072,mazzatorta
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.605986191473768,swiss
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21766590408142725,mazzatorta
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22201922216305578,swiss
+CCOP(=S)(SCSC(C)(C)C)OCC,0.0001733519259052264,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,0.006934077036209056,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,0.0002080223110862717,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,0.00034670385697674235,swiss
+CCOP(=O)(SC(CC)C)SC(CC)C,0.0009245829520661433,mazzatorta
+CCOP(=O)(SC(CC)C)SC(CC)C,0.0008210296720157477,swiss
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.016019730669239306,mazzatorta
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.05030195369030707,swiss
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022598624918870935,"mazzatorta, swiss"
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.005288078037050265,swiss
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.08969617860069455,mazzatorta
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719152837532353,swiss
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113,mazzatorta
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446112244793224,swiss
+Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,"mazzatorta, swiss"
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,mazzatorta
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028227806467376604,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04266993811611698,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19051986050321804,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.2098341392275743,swiss
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647322477947293,mazzatorta
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566407168203882,mazzatorta
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565,swiss
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03331771398901528,mazzatorta
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042646674541424644,swiss
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.1403669879303106,mazzatorta
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0038990829980641837,swiss
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03336499327732185,mazzatorta
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.036799624938222635,swiss
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.05279126047017867,mazzatorta
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893203350457175,swiss
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.009301369775521361,mazzatorta
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.003100456591840454,swiss
+COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045196043953,mazzatorta
+COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045388522976,swiss
+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,"mazzatorta, swiss"
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.3693416417277341,mazzatorta
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.04432099700732809,swiss
+Cc1cccc2c1n1cnnc1s2,0.16381576159162972,mazzatorta
+Cc1cccc2c1n1cnnc1s2,0.1373938645607217,swiss
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473309158983109,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.001616797099077973,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.0007185764991867223,swiss
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868754613179463,swiss
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,"mazzatorta, swiss"
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22990526799413355,"mazzatorta, swiss"
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36784842879061364,swiss
+c1scc(n1)c1nc2c([nH]1)cccc2,0.19876005527119617,"mazzatorta, swiss"
+c1scc(n1)c1nc2c([nH]1)cccc2,0.009938002763559809,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,mazzatorta
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.423248605734443,mazzatorta
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,mazzatorta
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.4774244272684517,swiss
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,mazzatorta
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.07465930346752149,swiss
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,"mazzatorta, swiss"
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832,mazzatorta
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.05492821614526029,swiss
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586,mazzatorta
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185417014945824,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06822190749765324,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06559798797851273,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06507320207279278,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143014109471235,swiss
+N#Cc1c(Cl)cccc1Cl,0.014533918736325764,mazzatorta
+N#Cc1c(Cl)cccc1Cl,0.0186034162597095,swiss
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932359364492994,mazzatorta
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.03634528529867737,swiss
+Oc1ccccc1c1ccccc1,5.875192118782284,"mazzatorta, swiss"
+Oc1ccccc1c1ccccc1,1.1750384237564568,swiss
+Oc1ccccc1c1ccccc1,3.119727015073393,swiss
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.06459882942614491,mazzatorta
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248,swiss
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.12919765885228982,swiss
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,mazzatorta
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.013539867103284017,mazzatorta
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05707983190600125,swiss
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,mazzatorta
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013496580117055152,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.05566320606558952,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.07154653735936956,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043,swiss
+CN1CN(C)CSC1=S,0.18486987933542975,mazzatorta
+CN1CN(C)CSC1=S,0.022184384932566064,swiss
+CN1CN(C)CSC1=S,0.03266034652463028,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18015976856532,"mazzatorta, swiss"
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12010651237688001,"mazzatorta, swiss"
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11875847044790469,mazzatorta
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.08906885283592852,mazzatorta
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.09203781459712614,swiss
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,mazzatorta
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17867678986550448,swiss
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344,mazzatorta
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.159340984210935,mazzatorta
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.5651787298028309,swiss
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.2690918752347788,"mazzatorta, swiss"
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465050300849357,mazzatorta
+CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,mazzatorta
+CON(C(=O)Nc1ccc(cc1)Br)C,0.014357399945172603,swiss
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673,mazzatorta
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.08332310268057162,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.004948543461552866,"mazzatorta, swiss"
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010688854065726137,swiss
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,"mazzatorta, swiss"
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11058877880543937,mazzatorta
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653013191720715,swiss
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.6860133324539086,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1348810665963127,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.16860133324539087,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.08430066662269543,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.2853292217012047,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.0542125521232289,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.04279938325518071,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.07190296604559293,swiss
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,"mazzatorta, swiss"
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.03374687200243409,mazzatorta
+O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,"mazzatorta, swiss"
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0524579222415799,mazzatorta
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051618595485714625,mazzatorta
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,swiss
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.16929970598735858,mazzatorta
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747135609511818,swiss
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.0760257762657501,mazzatorta
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.5473855891134007,swiss
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11395676083924232,mazzatorta
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.011395676083924233,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,"mazzatorta, swiss"
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,mazzatorta
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3034972489425892,swiss
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06597478470118634,mazzatorta
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,mazzatorta
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818624978773,swiss
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152,mazzatorta
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.08196801536106943,swiss
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,"mazzatorta, swiss"
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,mazzatorta
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.009886227162529472,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,0.014372927711833409,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.04636428436773443,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.10941971287651023,swiss
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,mazzatorta
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.03138138916099924,swiss
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801406108477293,swiss
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.07768900686568829,mazzatorta
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.05166319030658296,swiss
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618183361575933,mazzatorta
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13731668655832788,swiss
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08452667530010859,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3550120362604561,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424027322808253,swiss
+OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,mazzatorta
+OC(=O)COc1ccc(cc1C)Cl,0.0947069010825298,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.006038720639060896,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01086969686236098,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.05283880559178284,swiss
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.004944661980269876,mazzatorta
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950244305859,mazzatorta
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.001516363034790411,swiss
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950401492444,swiss
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027,mazzatorta
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.004681695305160139,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31203800675365617,swiss
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03407493882440353,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936422812922216,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03428271152063386,swiss
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.3670674304254852,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639,mazzatorta
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060497742776698574,swiss
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925526767843,mazzatorta
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801924849469393,swiss
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335,mazzatorta
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407278177700156,swiss
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,"mazzatorta, swiss"
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,mazzatorta
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.4553054263341003,swiss
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397,mazzatorta
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319575237628,swiss
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,"mazzatorta, swiss"
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106180868884746,swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484,mazzatorta
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744,swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.2879713060783083,swiss
+COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,"mazzatorta, swiss"
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,"mazzatorta, swiss"
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601647965290344,mazzatorta
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601648122412352,swiss
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,swiss
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.03170650329869704,swiss
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.0690593023384914,mazzatorta
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06773123883198195,swiss
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343,mazzatorta
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4315900691721648,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126617932723449,mazzatorta
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126618167084564,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.01228727229779905,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.02703199905515791,swiss
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647194701359843,mazzatorta
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719511333511,swiss
+CCCSP(=O)(SCCC)OCC,0.011141416681473747,mazzatorta
+CCCSP(=O)(SCCC)OCC,0.002063225311384027,swiss
+CCCSP(=O)(SCCC)OCC,0.010068539755671456,swiss
+OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302,mazzatorta
+OC(=O)C(CCP(=O)(O)C)N,1.2637552440957067,swiss
+CCSCSP(=S)(OCC)OCC,0.0006144925612602997,mazzatorta
+CCSCSP(=S)(OCC)OCC,0.0006144925475253195,swiss
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924,mazzatorta
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0636200517424888,swiss
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262,"mazzatorta, swiss"
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.02946182933426497,swiss
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449,mazzatorta
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211896481245,swiss
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,mazzatorta
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.1242747128033579,swiss
+COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,mazzatorta
+COC(=O)Nc1nc2c([nH]1)cccc2,1.3076226134187396,swiss
diff --git a/paper/data/test.json b/paper/data/test.json
new file mode 100644
index 0000000..10b52ac
--- /dev/null
+++ b/paper/data/test.json
@@ -0,0 +1,5 @@
+{
+  "species": "Rat",
+  "endpoint": "Lowest observed adverse effect level (LOAEL)",
+  "unit": "mmol/kg_bw/day"
+}
diff --git a/paper/include.rb b/paper/include.rb
new file mode 100644
index 0000000..be54de3
--- /dev/null
+++ b/paper/include.rb
@@ -0,0 +1,3 @@
+require_relative '../../lazar/lib/lazar'
+include OpenTox
+DATA = File.join(File.dirname(__FILE__),"data")
diff --git a/paper/loael-dataset-comparison-all-compounds.svg b/paper/loael-dataset-comparison-all-compounds.svg
deleted file mode 100644
index bc5d410..0000000
--- a/paper/loael-dataset-comparison-all-compounds.svg
+++ /dev/null
@@ -1,1953 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<svg xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink" width="864pt" height="576pt" viewBox="0 0 864 576" version="1.1">
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diff --git a/paper/loael-dataset-comparison.rb b/paper/loael-dataset-comparison.rb
index 815018d..5850236 100644
--- a/paper/loael-dataset-comparison.rb
+++ b/paper/loael-dataset-comparison.rb
@@ -1,7 +1,6 @@
 require_relative '../../lazar/lib/lazar'
 include OpenTox
-#$mongo.database.drop
-#$gridfs = $mongo.database.fs # recreate GridFS indexes
+
 old = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","LOAEL_mg_corrected_smiles_mmol.csv")
 new = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","swissRat_chron_LOAEL_mmol.csv")
 
@@ -56,14 +55,20 @@ R.eval "img <- img + geom_point()"
 
 R.eval "ggsave(file='/home/ch/opentox/lazar-nestec-data/loael-dataset-comparison-mmol_kg_day.svg', plot=img,width=12, height=8)"
 =end
+#img <- ggplot(data, aes(SMILES,LOAEL,ymin = min(LOAEL), ymax=max(LOAEL),color=Dataset))
+
+#img <- img + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank())
+
+#img <- img + geom_point()
+
+#print(img)
 
 R.assign "Mazzatorta", old_median
 R.assign "SwissFederalOffice", new_median
 R.eval "df <- data.frame(Mazzatorta,SwissFederalOffice)"
 R.eval "ggplot(df, aes(Mazzatorta,SwissFederalOffice)) + geom_point() + geom_abline(intercept=0.0) "
 R.eval "ggsave(file='/home/ch/src/lazar-nestec-data/paper/loael-dataset-correlation.pdf')"
-=begin
-=end
+
 puts "Correlation Mazzatorta/SwissFederalOffice:"
 puts "\tr^2: #{R.eval("cor(Mazzatorta,SwissFederalOffice,use='complete')").to_f**2}"
 puts "\tRMSE: #{rmse}"
diff --git a/paper/loael-dataset-correlation.pdf b/paper/loael-dataset-correlation.pdf
index 7cf219b..33dcfdf 100644
--- a/paper/loael-dataset-correlation.pdf
+++ b/paper/loael-dataset-correlation.pdf
diff --git a/paper/loael-dataset-correlation.svg b/paper/loael-dataset-correlation.svg
deleted file mode 100644
index 1ce514e..0000000
--- a/paper/loael-dataset-correlation.svg
+++ /dev/null
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diff --git a/paper/loael.Rmd b/paper/loael.Rmd
index 65f9b34..a94e88a 100644
--- a/paper/loael.Rmd
+++ b/paper/loael.Rmd
@@ -11,6 +11,9 @@ documentclass: achemso
 bibliography: references.bib
 bibliographystyle: achemso
 biblio-style: achemso
+output:
+  pdf_document:
+    fig_caption: yes
 ...
 
 Introduction
@@ -105,10 +108,11 @@ similarities.
 
 The chemical similarity between two compounds is expressed as the
 proportion between atom environments common in both structures and the
-total number of atom environments (Jaccard/Tanimoto index (1)).
+total number of atom environments (Jaccard/Tanimoto index, [@eq:jaccard]).
 
-(1) $sim = \frac{|A \cap B|}{|A \cup B|}$, $A$ atom environments of
-    compound A, $B$ atom environments of compound B.
+$$ sim = \frac{|A \cap B|}{|A \cup B|} $$ {#eq:jaccard}
+
+$A$ atom environments of compound A, $B$ atom environments of compound B.
 
 ### Local (Q)SAR models
 
@@ -156,14 +160,18 @@ FP3, OpenBabel FP4 and OpenBabel MACCS).
 
 Christoph
 
-Figure 1 shows the frequency of selected functional groups in both
+[@fig:fg] shows the frequency of selected functional groups in both
 datasets. A complete table for 138 functional groups from OpenBabel FP4
 fingerprints can be found in the appendix.
 
-![Frequency of functional groups.](functional-groups.pdf)
+![Frequency of functional groups.](functional-groups.pdf){#fig:fg}
 
 ### Experimental variability versus prediction uncertainty 
 
+```{r echo=FALSE}
+source('rmse.R')
+```
+
 Christoph
 
 Duplicated LOAEL values can be found in both datasets and there is a
@@ -173,40 +181,86 @@ substantial overlap of compounds, with LOAEL values in both datasets.
 
 The Mazzatorta dataset has 562 LOAEL values with 439 unique structures,
 the Swiss Federal Office dataset has 493 rat LOAEL values with 381
-unique structures. Figure 2 shows the intra-dataset variability, where
+unique structures. [@fig:intra] shows the intra-dataset variability, where
 each vertical line represents a single compound and each dot represents
 an individual LOAEL value. The experimental variance of LOAEL values is
 similar in both datasets (p-value: 0.48).
 
 [//]: # p-value: 0.4750771581019402
 
-![Intra dataset variability: Each vertical line represents a compound, dots are individual LOAEL values.](loael-dataset-comparison-all-compounds.pdf)
+![Intra dataset variability: Each vertical line represents a compound, dots are individual LOAEL values.](loael-dataset-comparison-all-compounds.pdf){#fig:intra}
 
 ##### Inter dataset variability
 
-Figure 3 shows the same situation for the combination of the Mazzatorta
+[@fig:inter] shows the same situation for the combination of the Mazzatorta
 and Swiss Federal Office datasets. Obviously the experimental
 variability is larger than for individual datasets.
 
-![Inter dataset variability](loael-dataset-comparison-common-compounds.pdf)
-
+![Inter dataset variability](loael-dataset-comparison-common-compounds.pdf){#fig:inter}
 
 ##### LOAEL correlation between datasets
 
-Figure 4 depicts the correlation between LOAEL data from both datasets
-(using means for multiple measurements). Correlation analysis shows a
-significant correlation with r\^2: 0.61, RMSE: 1.22, MAE: 0.80
+[@fig:corr-1] depicts the correlation between LOAEL data from both datasets
+(using means for multiple measurements).
+Identical values were removed from analysis.
 
 [//]: #   MAE: 0.801626064534318
 [//]: # with identical values
 
-![LOAEL correlation](loael-dataset-correlation.pdf)
+```{r fig.cap="Correlation of dataset medians (-log10(LOAEL [mmol/kg_bw])", fig.lp="fig:", echo=F}
+library(ggplot2)
+data <- read.csv("data/common-median.csv",header=T)
+print(qplot(-log10(mazzatorta),-log10(swiss),data=data,xlab="Mazzatorta",ylab="Swiss Federal Office") + geom_point() + geom_abline(intercept=0.0) )
+cor <- cor.test(-log(data$mazzatorta),-log(data$swiss))
+median.r.square <- cor(-log(data$mazzatorta),-log(data$swiss),use='complete')**2
+median.rmse <- sqrt(mean((-log(data$mazzatorta)+log(data$swiss))^2))
+``` 
 
+Correlation analysis shows a
+significant correlation (p-value < 2.2e-16) with r\^2: `r round(median.r.square,2)`, RMSE: `r round(median.rmse,2)`
 
 ### Local (Q)SAR models
 
 Christoph
 
+In order to compare the perfomance of in silico models with experimental variability we are using compounds that occur in both datasets as a test set (`r  system("./nr_compounds.sh data/common-test.csv",TRUE)` compounds, `r  system("./nr_measurements.sh data/common-test.csv",TRUE)` measurements).
+
+The Mazzatorta, the Swiss Federal Office dataset and a combined dataset were used as training data. Predictions for the test set compounds were made after eliminating all information from the test compound from the corresponding training dataset. [@tbl:common-pred] summarizes the results:
+
+```{r echo=F}
+validation <- read.csv("test-set-validation.csv",header=T)
+```
+Training data | Model prediction | Experimental variability
+--------------|------------------|-------------------------
+Mazzatorta | `r round(validation$rmse[1],2)`  | `r round(mazzatorta.rmse,2)`
+Swiss Federal Office |`r round(validation$rmse[2],2)`  | `r round(swiss.rmse,2)`
+Commmon | `r round(validation$rmse[3],2)`| `r common.rmse`
+Combined | | `r combined.rmse`
+
+: Comparison of model predictions with experimental variability. {#tbl:common-pred}
+
+```{r echo=F}
+source("crossvalidations.R")
+```
+Traditional 10-fold cross-validation results are summarised in [@tbl:cv]:
+
+Training dataset | $r^2$ | RMSE | MAE
+-----------------|-------|------|----
+Mazzatorta | `r round(cv.mazzatorta.r.squared,2)`  | `r round(cv.mazzatorta.rmse,2)`| `r round(cv.mazzatorta.mae,2)`
+Swiss Federal Office | `r round(cv.swiss.r.squared,2)`  | `r round(cv.swiss.rmse,2)`| `r round(cv.swiss.mae,2)`
+Combined | `r round(cv.combined.r.squared,2)`  | `r round(cv.combined.rmse,2)`| `r round(cv.combined.mae,2)`
+
+: 10-fold crossvalidation results {#tbl:cv}
+
+[//]: # ```{r fig.cap="Comparison of predictions with measured values (-log10(LOAEL [mmol/kg_bw])", fig.lp="fig:", echo=F}
+
+```{r predictions, fig.cap='Comparison of predictions with measured values (-log10(LOAEL [mmol/kg_bw])', echo=F}
+library(ggplot2)
+data <- read.csv("data/common-test.csv",header=T)
+sorted = data[ order(-log10(data$LOAEL)), ]
+ggplot(sorted, aes(SMILES,-log10(LOAEL),ymin = min(-log10(LOAEL)), ymax=max(-log10(LOAEL)),color=Dataset)) + geom_point() + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank())
+``` 
+
 Discussion
 ==========
 
diff --git a/paper/loael.md b/paper/loael.md
index 9926bec..0ab2e1d 100644
--- a/paper/loael.md
+++ b/paper/loael.md
@@ -1,10 +1,8 @@
 ---
 author: |
-    Christoph Helma^1^, David Vorgrimmler^1^, Denis Gebele^1^, Martin Gütlein^2^, Benoit
-    Schilter^3^, Elena Lo Piparo^3^
+    Christoph Helma^1^, David Vorgrimmler^1^, Denis Gebele^1^, Martin Gütlein^2^, Benoit Schilter^3^, Elena Lo Piparo^3^
 title: |
-    Modeling Chronic Toxicity: A comparison of experimental variability with
-    read across predictions
+    Modeling Chronic Toxicity: A comparison of experimental variability with read across predictions
 include-before: ^1^ in silico toxicology gmbh,  Basel, Switzerland\newline^2^ Inst. f. Computer Science, Johannes Gutenberg Universität Mainz, Germany\newline^3^ Chemical Food Safety Group, Nestlé Research Center, Lausanne, Switzerland
 keywords: (Q)SAR, read-across, LOAEL
 date: \today
@@ -13,6 +11,9 @@ documentclass: achemso
 bibliography: references.bib
 bibliographystyle: achemso
 biblio-style: achemso
+output:
+  pdf_document:
+    fig_caption: yes
 ...
 
 Introduction
@@ -107,10 +108,11 @@ similarities.
 
 The chemical similarity between two compounds is expressed as the
 proportion between atom environments common in both structures and the
-total number of atom environments (Jaccard/Tanimoto index (1)).
+total number of atom environments (Jaccard/Tanimoto index, [@eq:jaccard]).
 
-(1) $sim = \frac{|A \cap B|}{|A \cup B|}$, $A$ atom environments of
-    compound A, $B$ atom environments of compound B.
+$$ sim = \frac{|A \cap B|}{|A \cup B|} $$ {#eq:jaccard}
+
+$A$ atom environments of compound A, $B$ atom environments of compound B.
 
 ### Local (Q)SAR models
 
@@ -158,14 +160,16 @@ FP3, OpenBabel FP4 and OpenBabel MACCS).
 
 Christoph
 
-Figure 1 shows the frequency of selected functional groups in both
+[@fig:fg] shows the frequency of selected functional groups in both
 datasets. A complete table for 138 functional groups from OpenBabel FP4
 fingerprints can be found in the appendix.
 
-![Frequency of functional groups.](functional-groups.pdf)
+![Frequency of functional groups.](functional-groups.pdf){#fig:fg}
 
 ### Experimental variability versus prediction uncertainty 
 
+
+
 Christoph
 
 Duplicated LOAEL values can be found in both datasets and there is a
@@ -175,40 +179,75 @@ substantial overlap of compounds, with LOAEL values in both datasets.
 
 The Mazzatorta dataset has 562 LOAEL values with 439 unique structures,
 the Swiss Federal Office dataset has 493 rat LOAEL values with 381
-unique structures. Figure 2 shows the intra-dataset variability, where
+unique structures. [@fig:intra] shows the intra-dataset variability, where
 each vertical line represents a single compound and each dot represents
 an individual LOAEL value. The experimental variance of LOAEL values is
 similar in both datasets (p-value: 0.48).
 
 [//]: # p-value: 0.4750771581019402
 
-![Intra dataset variability: Each vertical line represents a compound, dots are individual LOAEL values.](loael-dataset-comparison-all-compounds.pdf)
+![Intra dataset variability: Each vertical line represents a compound, dots are individual LOAEL values.](loael-dataset-comparison-all-compounds.pdf){#fig:intra}
 
 ##### Inter dataset variability
 
-Figure 3 shows the same situation for the combination of the Mazzatorta
+[@fig:inter] shows the same situation for the combination of the Mazzatorta
 and Swiss Federal Office datasets. Obviously the experimental
 variability is larger than for individual datasets.
 
-![Inter dataset variability](loael-dataset-comparison-common-compounds.pdf)
-
+![Inter dataset variability](loael-dataset-comparison-common-compounds.pdf){#fig:inter}
 
 ##### LOAEL correlation between datasets
 
-Figure 4 depicts the correlation between LOAEL data from both datasets
-(using means for multiple measurements). Correlation analysis shows a
-significant correlation with r\^2: 0.61, RMSE: 1.22, MAE: 0.80
+[@fig:corr-1] depicts the correlation between LOAEL data from both datasets
+(using means for multiple measurements).
+Identical values were removed from analysis.
 
 [//]: #   MAE: 0.801626064534318
 [//]: # with identical values
 
-![LOAEL correlation](loael-dataset-correlation.pdf)
 
+```
+## Loading required package: methods
+```
+
+![Correlation of dataset medians (-log10(LOAEL [mmol/kg_bw])](figure/unnamed-chunk-2-1.png)
+
+Correlation analysis shows a
+significant correlation (p-value < 2.2e-16) with r\^2: 0.55, RMSE: 1.34
 
 ### Local (Q)SAR models
 
 Christoph
 
+In order to compare the perfomance of in silico models with experimental variability we are using compounds that occur in both datasets as a test set (155 compounds, 434 measurements).
+
+The Mazzatorta, the Swiss Federal Office dataset and a combined dataset were used as training data. Predictions for the test set compounds were made after eliminating all information from the test compound from the corresponding training dataset. [@tbl:common-pred] summarizes the results:
+
+
+Training data | Model prediction | Experimental variability
+--------------|------------------|-------------------------
+Mazzatorta | 0.88  | 0.87
+Swiss Federal Office |0.65  | 0.76
+Commmon | 1.28| 0.8314774
+Combined | | 0.8242536
+
+: Comparison of model predictions with experimental variability. {#tbl:common-pred}
+
+
+Traditional 10-fold cross-validation results are summarised in [@tbl:cv]:
+
+Training dataset | $r^2$ | RMSE | MAE
+-----------------|-------|------|----
+Mazzatorta | 0.37  | 0.84| 0.65
+Swiss Federal Office | 0.25  | 0.75| 0.61
+Combined | 0.12  | 1.45| 1.21
+
+: 10-fold crossvalidation results {#tbl:cv}
+
+[//]: # ```{r fig.cap="Comparison of predictions with measured values (-log10(LOAEL [mmol/kg_bw])", fig.lp="fig:", echo=F}
+
+![Comparison of predictions with measured values (-log10(LOAEL [mmol/kg_bw])](figure/predictions-1.png)
+
 Discussion
 ==========
 
diff --git a/paper/loael.pdf b/paper/loael.pdf
index cbca010..c937d62 100644
--- a/paper/loael.pdf
+++ b/paper/loael.pdf
diff --git a/paper/loael.rst b/paper/loael.rst
deleted file mode 100644
index 783825b..0000000
--- a/paper/loael.rst
+++ /dev/null
@@ -1,133 +0,0 @@
-================================================================================================================================
-lazar read across models for lowest adverse effect levels: A comparison of experimental variability with read across predictions 
-================================================================================================================================
-
-Christoph Helma, David Vorgrimmler, Martin Guetlein, Denis Gebele, Elena Lo Piparo
-
-in silico toxicology gmbh, Rastatterstrasse 41, 4051 Basel, Switzerland
-
-# Introduction
-
-The main objectives of this study are
-
- - to investigate the experimental variability of LOAEL data
- - develop predictive model for lowest observed effect levels
- - compare the performance of model predictions with experimental variability
-
-# Methods
-
-## Data
-
-### Mazzatorta dataset
-
-### Swiss dataset
-
-### Preprocessing
-
-Missing and invalid SMILES
-Unfortunately no identifier is complete across all compound  therefore we focused on SMILES. Missing SMILES were generated from other identifiers when available. 
-
-
-study type/ table
-        rat_chron
-        mouse_chron
-        multigen
-        missing SMILES
-        35
-        27
-        31
-        invalid SMILES
-        9
-        6
-        9
-        corrected SMILES
-        44
-        33
-        40
-        Detailed tables:
-https://docs.google.com/spreadsheets/d/14P8F-3iX5gr5FbN7oSeuwabUOr_xdDhhr5KwiUX6LXY/edit?usp=sharing
-
-
-## Algorithms
-
-For this study we are using the modular lazar (*la*zy *s*tructure *a*ctivity *r*elationships) framework (helma..) for model development and validation. 
-
-lazar follows the following basic workflow: For a given chemical structure it searches in a database for similar structures (neighbors) with experimental data, builds a local (Q)SAR model with these neighbors and uses this model to predict the unknown activity of the query compound. This procedure resembles an automated version of *read across* predictions in toxicology, in machine learning terms it would be classified as a *k-nearest-neighbor* algorithm. 
-
-Apart from this basic workflow lazar is completely modular and allows the researcher to use any algorithm for neighbor identification and local (Q)SAR modelling. Within this study we are using the following algorithms:
-
-### Neighbor identification
-
-Similarity calculations are based on TODO fingerprints (Bender 2003) from the OpenBabel chemoinformatics library (TODO). 
-The TODO fingerprint uses atom environments as molecular representation, which resemble basically the chemical concept of functional groups. For each atom in a molecule the atom types of connected atoms are recorded. The same procedure is repeated for connected atoms up to a given distance of chemical bonds. From this data a vector with atom type counts at a given distance from the central atom is constructed. These vectors are used to calculate chemical similarities.
-
-TODO: example???
-
-Similarities are expressed as Tanimoto index 
-
-TODO: Jaquard index?
-TODO: formula
-TODO: similarity threshold
-
-Such a 
-In machine learning
-
-The main advantage of TODO fingerprints in comparison to fingerprints with predefined substructures such as MACCs fingerprints (TODO) is that 
-
-TODO; toxicological relevance
-
-Preliminary experiments have shown that predictions with TODO fingerprints are more accurate than fingerprints with predefined substructures (OpenBabel FP TODO) fingerprints, which is in agreement with findings in the literature (TOCDO cite).
-
-### Local (Q)SAR models
-
-As soon as neighbors for a query compound have been identified, we can use their experimental LOAEL values to predict the activity of the untested compound. In this case we are using the weighted mean (TODO median?) of the neighbors LOAEL values, where the contribution of each neighbor is weighted by its similarity to the query compound.
-
-### Validation
-
-## Results
-
-### Dataset comparison
-
-#### Structural composition
-
-##### Ches-Mapper analysis
-
-##### Distribution of functional groups
-
-#### LOAEL values
-
-##### Intra dataset variability
-
-p-value: 0.4750771581019402
-
-.. image:: loael-dataset-comparison-all-compounds.pdf
-
-##### Inter dataset variability
-
-.. image:: loael-dataset-comparison-common-compounds.pdf
-
-##### LOAEL correlation between datasets
-
-using means
-
-.. image:: loael-dataset-correlation.pdf
-
-with "identical" values
-
-  r^2: 0.6106457754533314
-  RMSE: 1.2228212261024438
-  MAE: 0.801626064534318
-
-### Read across predictions
-
-## Discussion
-
-### Chemical similarity 
-
-### LOAEL variability
-
-### Predictive performance
-
-### 
-
-
diff --git a/paper/predict-testset.rb b/paper/predict-testset.rb
deleted file mode 100644
index 7da6f31..0000000
--- a/paper/predict-testset.rb
+++ /dev/null
@@ -1,19 +0,0 @@
-require_relative '../../lazar/lib/lazar'
-include OpenTox
-
-dir = File.join(File.dirname(__FILE__),"..","regression")
-test = Dataset.from_csv_file(File.join(dir,"common-test.csv"))
-[
-  "LOAEL_mg_corrected_smiles_mmol.csv",
-  "swissRat_chron_LOAEL_mmol.csv",
-  "LOAEL-rat-combined.csv"
-].each do |train|
-  file = File.join(dir,train)
-  params = {
-    :prediction_algorithm => "OpenTox::Algorithm::Regression.local_pls_regression",
-  }
-  dataset = Dataset.from_csv_file file
-  model = Model::LazarRegression.create dataset, params
-  validation = Validation.create model, dataset, test
-  puts "#{train}: #{validation.id.to_s}"
-end
diff --git a/paper/rmse.rb b/paper/rmse.rb
index 0d5ac11..90245eb 100644
--- a/paper/rmse.rb
+++ b/paper/rmse.rb
@@ -4,12 +4,33 @@ include OpenTox
 old = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","LOAEL_mg_corrected_smiles_mmol.csv")
 new = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","swissRat_chron_LOAEL_mmol.csv")
 
-[old,new].each do |dataset|
+File.open("rmse.R","w+") do |result|
+
+  names = {old => "mazzatorta",new  => "swiss"} 
+
+  [old,new].each do |dataset|
+    rmse = 0
+    nr = 0
+    dataset.compound_ids.each do |cid|
+      c = Compound.find cid
+      values = dataset.values(c,dataset.features.first)
+      if values.size > 1
+        median = -Math.log(values.mean) 
+        values.each do |v|
+          rmse += (-Math.log(v) - median)**2
+          nr += 1
+        end
+      end
+    end
+    rmse = Math.sqrt(rmse/nr)
+    result.puts "#{names[dataset]}.rmse <- #{rmse}"
+  end
+
   rmse = 0
   nr = 0
-  dataset.compound_ids.each do |cid|
+  (old.compound_ids & new.compound_ids).each do |cid|
     c = Compound.find cid
-    values = dataset.values(c,dataset.features.first)
+    values = old.values(c,old.features.first) + new.values(c,new.features.first)
     if values.size > 1
       median = -Math.log(values.mean) 
       values.each do |v|
@@ -18,29 +39,25 @@ new = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","
       end
     end
   end
-  p nr
   rmse = Math.sqrt(rmse/nr)
-  p "#{dataset.name}: #{rmse}"
-end
-
+  result.puts "common.rmse <- #{rmse}"
 
-rmse = 0
-nr = 0
-(old.compound_ids & new.compound_ids).each do |cid|
-  c = Compound.find cid
-  values = old.values(c,old.features.first) + new.values(c,new.features.first)
-    p values.size
-  if values.size > 1
-    median = -Math.log(values.mean) 
-    values.each do |v|
-      rmse += (-Math.log(v) - median)**2
-      nr += 1
+  rmse = 0
+  nr = 0
+  (old.compound_ids + new.compound_ids).uniq.each do |cid|
+    c = Compound.find cid
+    values = old.values(c,old.features.first) + new.values(c,new.features.first)
+    if values.size > 1
+      median = -Math.log(values.mean) 
+      values.each do |v|
+        rmse += (-Math.log(v) - median)**2
+        nr += 1
+      end
     end
   end
-end
-p nr
   rmse = Math.sqrt(rmse/nr)
-  p "combined: #{rmse}"
+  result.puts "combined.rmse <- #{rmse}"
+end
 
 #combined_rmse = Math.sqrt(combined_rmse/combined_nr)
 #p "combined: #{combined_rmse}"
diff --git a/paper/template.latex b/paper/template.latex
deleted file mode 100644
index afa679a..0000000
--- a/paper/template.latex
+++ /dev/null
@@ -1,256 +0,0 @@
-\documentclass[$if(fontsize)$$fontsize$,$endif$$if(lang)$$babel-lang$,$endif$$if(papersize)$$papersize$paper,$endif$$for(classoption)$$classoption$$sep$,$endfor$]{$documentclass$}
-$if(fontfamily)$
-\usepackage[$for(fontfamilyoptions)$$fontfamilyoptions$$sep$,$endfor$]{$fontfamily$}
-$else$
-\usepackage{lmodern}
-$endif$
-$if(linestretch)$
-\usepackage{setspace}
-\setstretch{$linestretch$}
-$endif$
-\usepackage{amssymb,amsmath}
-\usepackage{ifxetex,ifluatex}
-\usepackage{fixltx2e} % provides \textsubscript
-\ifnum 0\ifxetex 1\fi\ifluatex 1\fi=0 % if pdftex
-  \usepackage[$if(fontenc)$$fontenc$$else$T1$endif$]{fontenc}
-  \usepackage[utf8]{inputenc}
-$if(euro)$
-  \usepackage{eurosym}
-$endif$
-\else % if luatex or xelatex
-  \ifxetex
-    \usepackage{mathspec}
-  \else
-    \usepackage{fontspec}
-  \fi
-  \defaultfontfeatures{Ligatures=TeX,Scale=MatchLowercase}
-$if(euro)$
-  \newcommand{\euro}{€}
-$endif$
-$if(mainfont)$
-    \setmainfont[$for(mainfontoptions)$$mainfontoptions$$sep$,$endfor$]{$mainfont$}
-$endif$
-$if(sansfont)$
-    \setsansfont[$for(sansfontoptions)$$sansfontoptions$$sep$,$endfor$]{$sansfont$}
-$endif$
-$if(monofont)$
-    \setmonofont[Mapping=tex-ansi$if(monofontoptions)$,$for(monofontoptions)$$monofontoptions$$sep$,$endfor$$endif$]{$monofont$}
-$endif$
-$if(mathfont)$
-    \setmathfont(Digits,Latin,Greek)[$for(mathfontoptions)$$mathfontoptions$$sep$,$endfor$]{$mathfont$}
-$endif$
-$if(CJKmainfont)$
-    \usepackage{xeCJK}
-    \setCJKmainfont[$for(CJKoptions)$$CJKoptions$$sep$,$endfor$]{$CJKmainfont$}
-$endif$
-\fi
-% use upquote if available, for straight quotes in verbatim environments
-\IfFileExists{upquote.sty}{\usepackage{upquote}}{}
-% use microtype if available
-\IfFileExists{microtype.sty}{%
-\usepackage{microtype}
-\UseMicrotypeSet[protrusion]{basicmath} % disable protrusion for tt fonts
-}{}
-$if(geometry)$
-\usepackage[$for(geometry)$$geometry$$sep$,$endfor$]{geometry}
-$endif$
-\usepackage{hyperref}
-$if(colorlinks)$
-\PassOptionsToPackage{usenames,dvipsnames}{color} % color is loaded by hyperref
-$endif$
-\hypersetup{unicode=true,
-$if(title-meta)$
-            pdftitle={$title-meta$},
-$endif$
-$if(author-meta)$
-            pdfauthor={$author-meta$},
-$endif$
-$if(keywords)$
-            pdfkeywords={$for(keywords)$$keywords$$sep$; $endfor$},
-$endif$
-$if(colorlinks)$
-            colorlinks=true,
-            linkcolor=$if(linkcolor)$$linkcolor$$else$Maroon$endif$,
-            citecolor=$if(citecolor)$$citecolor$$else$Blue$endif$,
-            urlcolor=$if(urlcolor)$$urlcolor$$else$Blue$endif$,
-$else$
-            pdfborder={0 0 0},
-$endif$
-            breaklinks=true}
-\urlstyle{same}  % don't use monospace font for urls
-$if(lang)$
-\ifnum 0\ifxetex 1\fi\ifluatex 1\fi=0 % if pdftex
-  \usepackage[shorthands=off,$for(babel-otherlangs)$$babel-otherlangs$,$endfor$main=$babel-lang$]{babel}
-$if(babel-newcommands)$
-  $babel-newcommands$
-$endif$
-\else
-  \usepackage{polyglossia}
-  \setmainlanguage[$polyglossia-lang.options$]{$polyglossia-lang.name$}
-$for(polyglossia-otherlangs)$
-  \setotherlanguage[$polyglossia-otherlangs.options$]{$polyglossia-otherlangs.name$}
-$endfor$
-\fi
-$endif$
-$if(natbib)$
-\usepackage{natbib}
-\bibliographystyle{$if(biblio-style)$$biblio-style$$else$plainnat$endif$}
-$endif$
-$if(biblatex)$
-\usepackage$if(biblio-style)$[style=$biblio-style$]$endif${biblatex}
-$if(biblatexoptions)$\ExecuteBibliographyOptions{$for(biblatexoptions)$$biblatexoptions$$sep$,$endfor$}$endif$
-$for(bibliography)$
-\addbibresource{$bibliography$}
-$endfor$
-$endif$
-$if(listings)$
-\usepackage{listings}
-$endif$
-$if(lhs)$
-\lstnewenvironment{code}{\lstset{language=Haskell,basicstyle=\small\ttfamily}}{}
-$endif$
-$if(highlighting-macros)$
-$highlighting-macros$
-$endif$
-$if(verbatim-in-note)$
-\usepackage{fancyvrb}
-\VerbatimFootnotes % allows verbatim text in footnotes
-$endif$
-$if(tables)$
-\usepackage{longtable,booktabs}
-$endif$
-$if(graphics)$
-\usepackage{graphicx,grffile}
-\makeatletter
-\def\maxwidth{\ifdim\Gin@nat@width>\linewidth\linewidth\else\Gin@nat@width\fi}
-\def\maxheight{\ifdim\Gin@nat@height>\textheight\textheight\else\Gin@nat@height\fi}
-\makeatother
-% Scale images if necessary, so that they will not overflow the page
-% margins by default, and it is still possible to overwrite the defaults
-% using explicit options in \includegraphics[width, height, ...]{}
-\setkeys{Gin}{width=\maxwidth,height=\maxheight,keepaspectratio}
-$endif$
-$if(links-as-notes)$
-% Make links footnotes instead of hotlinks:
-\renewcommand{\href}[2]{#2\footnote{\url{#1}}}
-$endif$
-$if(strikeout)$
-\usepackage[normalem]{ulem}
-% avoid problems with \sout in headers with hyperref:
-\pdfstringdefDisableCommands{\renewcommand{\sout}{}}
-$endif$
-$if(indent)$
-$else$
-\IfFileExists{parskip.sty}{%
-\usepackage{parskip}
-}{% else
-\setlength{\parindent}{0pt}
-\setlength{\parskip}{6pt plus 2pt minus 1pt}
-}
-$endif$
-\setlength{\emergencystretch}{3em}  % prevent overfull lines
-\providecommand{\tightlist}{%
-  \setlength{\itemsep}{0pt}\setlength{\parskip}{0pt}}
-$if(numbersections)$
-\setcounter{secnumdepth}{5}
-$else$
-\setcounter{secnumdepth}{0}
-$endif$
-$if(subparagraph)$
-$else$
-% Redefines (sub)paragraphs to behave more like sections
-\ifx\paragraph\undefined\else
-\let\oldparagraph\paragraph
-\renewcommand{\paragraph}[1]{\oldparagraph{#1}\mbox{}}
-\fi
-\ifx\subparagraph\undefined\else
-\let\oldsubparagraph\subparagraph
-\renewcommand{\subparagraph}[1]{\oldsubparagraph{#1}\mbox{}}
-\fi
-$endif$
-$if(dir)$
-\ifxetex
-  % load bidi as late as possible as it modifies e.g. graphicx
-  $if(latex-dir-rtl)$
-  \usepackage[RTLdocument]{bidi}
-  $else$
-  \usepackage{bidi}
-  $endif$
-\fi
-\ifnum 0\ifxetex 1\fi\ifluatex 1\fi=0 % if pdftex
-  \TeXXeTstate=1
-  \newcommand{\RL}[1]{\beginR #1\endR}
-  \newcommand{\LR}[1]{\beginL #1\endL}
-  \newenvironment{RTL}{\beginR}{\endR}
-  \newenvironment{LTR}{\beginL}{\endL}
-\fi
-$endif$
-$for(header-includes)$
-$header-includes$
-$endfor$
-
-$if(title)$
-\title{$title$$if(thanks)$\thanks{$thanks$}$endif$}
-$endif$
-$if(subtitle)$
-\providecommand{\subtitle}[1]{}
-\subtitle{$subtitle$}
-$endif$
-$if(author)$
-\author{$for(author)$$author$$sep$ \and $endfor$}
-$endif$
-\date{$date$}
-
-\begin{document}
-$if(title)$
-\maketitle
-$endif$
-$if(abstract)$
-\begin{abstract}
-$abstract$
-\end{abstract}
-$endif$
-
-$for(include-before)$
-$include-before$
-
-$endfor$
-$if(toc)$
-{
-$if(colorlinks)$
-\hypersetup{linkcolor=$if(toccolor)$$toccolor$$else$black$endif$}
-$endif$
-\setcounter{tocdepth}{$toc-depth$}
-\tableofcontents
-}
-$endif$
-$if(lot)$
-\listoftables
-$endif$
-$if(lof)$
-\listoffigures
-$endif$
-$body$
-
-$if(natbib)$
-$if(bibliography)$
-$if(biblio-title)$
-$if(book-class)$
-\renewcommand\bibname{$biblio-title$}
-$else$
-\renewcommand\refname{$biblio-title$}
-$endif$
-$endif$
-\bibliography{$for(bibliography)$$bibliography$$sep$,$endfor$}
-
-$endif$
-$endif$
-$if(biblatex)$
-\printbibliography$if(biblio-title)$[title=$biblio-title$]$endif$
-
-$endif$
-$for(include-after)$
-$include-after$
-
-$endfor$
-\end{document}
diff --git a/paper/test-set-validation.rb b/paper/test-set-validation.rb
new file mode 100644
index 0000000..d842d47
--- /dev/null
+++ b/paper/test-set-validation.rb
@@ -0,0 +1,22 @@
+require_relative "include.rb"
+
+test = Dataset.from_csv_file(File.join(DATA,"common-test.csv"))
+
+file = File.join(DATA,ARGV[0])
+dataset = Dataset.from_csv_file file
+model = Model::LazarRegression.create dataset
+validation = Validation.create model, dataset, test
+csv_file = file.sub(".csv","-test-predictions.csv")
+name = File.basename(ARGV[0],".csv")
+
+data = []
+validation.predictions.each do |p|
+  data << [Compound.find(p[0]).smiles, p[2], p[3],"#{name}-prediction"]
+end
+
+data.sort!{|a,b| a[1] <=> b[1]}
+
+CSV.open(csv_file,"w+") do |csv|
+  csv << ["SMILES","LOAEL","Confidence","Dataset"]
+  data.each{|r| csv << r}
+end
diff --git a/regression/common-test.csv b/regression/common-test.csv
index 864c4e6..8b3e501 100644
--- a/regression/common-test.csv
+++ b/regression/common-test.csv
@@ -1,392 +1,435 @@
-SMILES,LOAEL
-O=Cc1ccco1,0.624453213155231
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17607780933998252
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799169923196304
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.2557761861991325
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05189661748967905
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.009267253123156974
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.04157699893895499
-COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011344859332252924
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905370826580775
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.00813048252144793
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.008508644649457775
-CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246
-CNC(=O)Oc1ccccc1OC(C)C,0.22939978025412716
-O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901
-O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3880867710275115
-O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08272375649019124
-CNC(=O)Oc1cccc2c1cccc2,0.07752660703214034
-CNC(=O)Oc1cccc2c1cccc2,0.2981792578159244
-CNC(=O)Oc1cccc2c1cccc2,0.2991731924668564
-O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717
-O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034848813981213346
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06987675250196507
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-COP(=O)(OC=C(Cl)Cl)OC,0.009729574839301364
-COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.05398319600278186
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.006747899500347733
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.005938151689011985
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025749696789273527
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02510595436954169
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022530984690614337
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.4023390123323988
-CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704
-CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23778815168220852
-CNC(=O)CSP(=S)(OC)OC,0.001090477150926923
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-c1ccc(cc1)Nc1ccccc1,0.1831908345016181
-c1ccc(cc1)Nc1ccccc1,0.14773454395291782
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-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813159469657157
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-CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016680921188449865
-COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566
-COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479245019392282
-CN(C(=S)SSC(=S)N(C)C)C,0.06238747379310184
-CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141
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-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3550120362604561
-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424027322808253
-OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114
-OC(=O)COc1ccc(cc1C)Cl,0.0947069010825298
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.006038720639060896
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01086969686236098
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.05283880559178284
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.004944661980269876
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950244305859
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.001516363034790411
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950401492444
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.004681695305160139
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31203800675365617
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03407493882440353
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936422812922216
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03428271152063386
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.3670674304254852
-CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639
-CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060497742776698574
-Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925526767843
-Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801924849469393
-O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335
-O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407278177700156
-O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484
-N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664
-N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.4553054263341003
-COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397
-COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319575237628
-COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106180868884746
-Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484
-Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744
-Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.2879713060783083
-COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787
-CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601647965290344
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601648122412352
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.03170650329869704
-CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.0690593023384914
-CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06773123883198195
-CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343
-CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4315900691721648
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126617932723449
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126618167084564
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.01228727229779905
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.02703199905515791
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647194701359843
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719511333511
-CCCSP(=O)(SCCC)OCC,0.011141416681473747
-CCCSP(=O)(SCCC)OCC,0.002063225311384027
-CCCSP(=O)(SCCC)OCC,0.010068539755671456
-OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302
-OC(=O)C(CCP(=O)(O)C)N,1.2637552440957067
-CCSCSP(=S)(OCC)OCC,0.0006144925612602997
-CCSCSP(=S)(OCC)OCC,0.0006144925475253195
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0636200517424888
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.02946182933426497
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211896481245
-CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306
-CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.1242747128033579
-COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219
-COC(=O)Nc1nc2c([nH]1)cccc2,1.3076226134187396
+SMILES,LOAEL,Dataset
+O=Cc1ccco1,0.624453213155231,mazzatorta
+O=Cc1ccco1,0.624453213155231,swiss
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17607780933998252,swiss
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+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.2557761861991325,swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184,mazzatorta
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05189661748967905,mazzatorta
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.009267253123156974,swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05189661748967905,swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115,swiss
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,mazzatorta
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.04157699893895499,swiss
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,mazzatorta
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,swiss
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011344859332252924,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905370826580775,mazzatorta
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+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,mazzatorta
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3880867710275115,mazzatorta
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08272375649019124,swiss
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3880867710275115,swiss
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+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717,mazzatorta
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034848813981213346,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06987675250196507,mazzatorta
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+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022052807653206367,mazzatorta
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.004686221626306353,mazzatorta
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033630532459809582,swiss
+Nc1nc(NC2CC2)nc(n1)N,0.09026150563412319,mazzatorta
+Nc1nc(NC2CC2)nc(n1)N,0.9387196585948812,swiss
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5061863289853148,mazzatorta
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030123726579706293,mazzatorta
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030123726579706293,swiss
+COP(=O)(OC=C(Cl)Cl)OC,0.010408382386229365,mazzatorta
+COP(=O)(OC=C(Cl)Cl)OC,0.009729574839301364,mazzatorta
+COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241,swiss
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.05398319600278186,mazzatorta
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.006747899500347733,mazzatorta
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.005938151689011985,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025749696789273527,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02510595436954169,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022530984690614337,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.4023390123323988,swiss
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704,mazzatorta
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23778815168220852,swiss
+CNC(=O)CSP(=S)(OC)OC,0.001090477150926923,mazzatorta
+CNC(=O)CSP(=S)(OC)OC,0.02180954301853846,mazzatorta
+CNC(=O)CSP(=S)(OC)OC,0.000872381733741038,swiss
+c1ccc(cc1)Nc1ccccc1,0.1831908345016181,mazzatorta
+c1ccc(cc1)Nc1ccccc1,0.14773454395291782,mazzatorta
+c1ccc(cc1)Nc1ccccc1,0.14773454395291782,swiss
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813159469657157,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.007293179580314936,swiss
+ClCCP(=O)(O)O,1.0381053884590363,mazzatorta
+ClCCP(=O)(O)O,3.0866333550182015,mazzatorta
+ClCCP(=O)(O)O,0.08304843107672291,mazzatorta
+ClCCP(=O)(O)O,0.9066120392542251,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192183580611947,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015816808894162992,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016160652565775233,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507493728979118,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.013753746864489559,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.01616065190994549,swiss
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.13459866849613178,mazzatorta
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942,mazzatorta
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942,swiss
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,swiss
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15252975563710267,mazzatorta
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5854670852219546,swiss
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8050858655278421,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.1513509494941276,mazzatorta
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897268363577188,mazzatorta
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.08778355070659401,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286371555320496,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.006615259485207122,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.002646103794082849,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004134537178254452,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005292207588165698,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0021168829879502555,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005689123251910172,swiss
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.06999926640768805,mazzatorta
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666030886662975,swiss
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.06719929397120725,swiss
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.01448347496337274,mazzatorta
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.010428101697378017,swiss
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.02280382932847922,mazzatorta
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.019109609238234706,swiss
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.06302765174348351,mazzatorta
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02836244328456758,mazzatorta
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.005672488506643871,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.012605530348696702,swiss
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24848916516834604,mazzatorta
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8282972172278201,swiss
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0353715215347752,swiss
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,mazzatorta
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.04519647299825149,mazzatorta
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0068777238395693234,swiss
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3484961885063573,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269285481015994,swiss
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.07305234130123987,mazzatorta
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.2805209905967611,mazzatorta
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.2805209905967611,swiss
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.4534134152107278,mazzatorta
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.06546156290207059,swiss
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733,mazzatorta
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016680921188449865,swiss
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566,mazzatorta
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566,swiss
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479245019392282,swiss
+CN(C(=S)SSC(=S)N(C)C)C,0.06238747379310184,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.02275063210988447,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.04990997903448147,mazzatorta
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+CN(C(=S)SSC(=S)N(C)C)C,0.04990997903448147,swiss
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.25479642918707424,mazzatorta
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.009436904951368202,swiss
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961199362093195,swiss
+COP(=O)(SC)N,0.006377136181192296,mazzatorta
+COP(=O)(SC)N,0.000708570686799144,mazzatorta
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+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03336499327732185,mazzatorta
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.036799624938222635,swiss
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.05279126047017867,mazzatorta
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893203350457175,swiss
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.009301369775521361,mazzatorta
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+CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473309158983109,mazzatorta
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+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22990526799413355,mazzatorta
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22990526799413355,swiss
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36784842879061364,swiss
+c1scc(n1)c1nc2c([nH]1)cccc2,0.009938002763559809,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.19876005527119617,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.19876005527119617,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.423248605734443,mazzatorta
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,mazzatorta
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+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,mazzatorta
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+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,mazzatorta
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+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.05492821614526029,swiss
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586,mazzatorta
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+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06822190749765324,mazzatorta
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+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.08906885283592852,mazzatorta
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+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,mazzatorta
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+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344,mazzatorta
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+CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,mazzatorta
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+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673,mazzatorta
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+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.004948543461552866,mazzatorta
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+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010688854065726137,swiss
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,mazzatorta
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+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11058877880543937,mazzatorta
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653013191720715,swiss
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.6860133324539086,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1348810665963127,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.16860133324539087,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.08430066662269543,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.2853292217012047,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.0542125521232289,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.04279938325518071,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.07190296604559293,swiss
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.03374687200243409,mazzatorta
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,mazzatorta
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+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,swiss
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+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,swiss
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,mazzatorta
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3034972489425892,swiss
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06597478470118634,mazzatorta
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,mazzatorta
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818624978773,swiss
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152,mazzatorta
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.08196801536106943,swiss
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,mazzatorta
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,swiss
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,mazzatorta
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.009886227162529472,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,0.014372927711833409,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.04636428436773443,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.10941971287651023,swiss
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,mazzatorta
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.03138138916099924,swiss
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801406108477293,swiss
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.07768900686568829,mazzatorta
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+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618183361575933,mazzatorta
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13731668655832788,swiss
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08452667530010859,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3550120362604561,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424027322808253,swiss
+OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,mazzatorta
+OC(=O)COc1ccc(cc1C)Cl,0.0947069010825298,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.006038720639060896,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01086969686236098,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.05283880559178284,swiss
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.004944661980269876,mazzatorta
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950244305859,mazzatorta
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.001516363034790411,swiss
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950401492444,swiss
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027,mazzatorta
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.004681695305160139,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31203800675365617,swiss
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03407493882440353,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936422812922216,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03428271152063386,swiss
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.3670674304254852,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639,mazzatorta
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060497742776698574,swiss
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925526767843,mazzatorta
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801924849469393,swiss
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335,mazzatorta
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407278177700156,swiss
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,mazzatorta
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,swiss
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,mazzatorta
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.4553054263341003,swiss
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397,mazzatorta
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319575237628,swiss
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,mazzatorta
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106180868884746,swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484,mazzatorta
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744,swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.2879713060783083,swiss
+COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,mazzatorta
+COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,swiss
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,mazzatorta
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,swiss
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601647965290344,mazzatorta
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601648122412352,swiss
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,swiss
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.03170650329869704,swiss
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.0690593023384914,mazzatorta
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06773123883198195,swiss
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343,mazzatorta
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4315900691721648,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126617932723449,mazzatorta
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126618167084564,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.01228727229779905,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.02703199905515791,swiss
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647194701359843,mazzatorta
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719511333511,swiss
+CCCSP(=O)(SCCC)OCC,0.011141416681473747,mazzatorta
+CCCSP(=O)(SCCC)OCC,0.002063225311384027,swiss
+CCCSP(=O)(SCCC)OCC,0.010068539755671456,swiss
+OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302,mazzatorta
+OC(=O)C(CCP(=O)(O)C)N,1.2637552440957067,swiss
+CCSCSP(=S)(OCC)OCC,0.0006144925612602997,mazzatorta
+CCSCSP(=S)(OCC)OCC,0.0006144925475253195,swiss
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924,mazzatorta
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0636200517424888,swiss
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262,mazzatorta
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262,swiss
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.02946182933426497,swiss
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449,mazzatorta
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211896481245,swiss
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,mazzatorta
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.1242747128033579,swiss
+COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,mazzatorta
+COC(=O)Nc1nc2c([nH]1)cccc2,1.3076226134187396,swiss