test set predictions

11 files changed, 677 insertions, 1055 deletions

diff --git a/paper/Makefile b/paper/Makefile
index ae6a549..d66bf36 100644
--- a/paper/Makefile
+++ b/paper/Makefile
@@ -35,10 +35,8 @@ dataset-correlation.R: data/common-test.csv dataset-correlation.R
 
 # Validations
 
-crossvalidations:
-
-data/mazzatorta-cv.csv: crossvalidation.rb data/mazzatorta.csv 
-	ruby crossvalidation.rb data/mazzatorta.csv 
+crossvalidation.R: data/mazzatorta.csv,data/swiss.csv,data/combined.csv crossvalidation.rb
+	crossvalidation.rb
 
 test-predictions: data/mazzatorta-test-predictions.csv data/swiss-test-predictions.csv data/combined-test-predictions.csv 
 
diff --git a/paper/create-test.rb b/paper/create-test.rb
index 5080448..c186a11 100644
--- a/paper/create-test.rb
+++ b/paper/create-test.rb
@@ -28,7 +28,7 @@ end
 
 data.sort!{|a,b| a[1] <=> b[1]}
 
-CSV.open(File.join(DATA,"common-test.csv"),"w+") do |csv|
+CSV.open(File.join(DATA,"test.csv"),"w+") do |csv|
   csv << ["SMILES","LOAEL","Dataset"]
   data.each{|r| csv << r}
 end
diff --git a/paper/data/combined-test-predictions.csv b/paper/data/combined-test-predictions.csv
index 30e74ba..d378693 100644
--- a/paper/data/combined-test-predictions.csv
+++ b/paper/data/combined-test-predictions.csv
@@ -1,151 +1,151 @@
-SMILES,LOAEL,Confidence
-N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.026175977495430238,1
-CCOP(=S)(SCSC(C)(C)C)OCC,0.0034018170593390737,1
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.015808512748976208,1
-CCSCSP(=S)(OCC)OCC,0.0016526156453431225,1
-COP(=O)(SC)N,0.33442367385922134,1
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.00964124005965057,1
-CCOP(=O)(SC(CC)C)SC(CC)C,0.014239911275829733,1
-CNC(=O)CSP(=S)(OC)OC,0.011977939066676562,1
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.023715894144774617,1
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.008370828170108851,1
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.01253495184268662,1
-CCCSP(=O)(SCCC)OCC,0.007302272401231296,1
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.011073447351926287,1
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.01194888189741255,1
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.013006855002501155,1
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.02511976746876867,1
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.04327585927626025,1
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.021095802363679313,1
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0019642241382633796,1
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01357913208550989,1
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.02720741121158317,1
-CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.05274344365338553,1
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-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0502876438433783,1
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.026214170808255548,1
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-OC(=O)COc1ccc(cc1C)Cl,0.06409863417711698,1
-N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.167935147286533,1
-CN1CN(C)CSC1=S,0.05143501540726455,1
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-OC(=O)COc1ccc(cc1Cl)Cl,0.04220782045663331,1
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-CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.047490155350518225,1
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-OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.01969166251145765,1
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+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01357913208550989,1,combined-prediction
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+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.01934170105611924,1,combined-prediction
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.01969166251145765,1,combined-prediction
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+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.14135429894506185,1,combined-prediction
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+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.15109322689681717,1,combined-prediction
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+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.20999292062465813,1,combined-prediction
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+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.2405933419678417,1,combined-prediction
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.24709110501373716,1,combined-prediction
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+c1ccc(cc1)Nc1ccccc1,0.25118644343506413,1,combined-prediction
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.2948426093660432,0.25,combined-prediction
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.30333289283418186,1,combined-prediction
+COP(=O)(SC)N,0.33442367385922134,1,combined-prediction
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.3350153436602428,1,combined-prediction
+Cc1cccc2c1n1cnnc1s2,0.3856935237852282,1,combined-prediction
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.42312539665837845,1,combined-prediction
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.4306936653208536,1,combined-prediction
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.4720460499425296,1,combined-prediction
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.4889107282616924,1,combined-prediction
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.4978392275403079,1,combined-prediction
+OC(=O)CNCP(=O)(O)O,0.700841565636653,0.16666666666666666,combined-prediction
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.7477534452700889,1,combined-prediction
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8106254748473309,1,combined-prediction
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.0000960182418923,1,combined-prediction
+ClCCP(=O)(O)O,2.424380344082731,1,combined-prediction
diff --git a/paper/data/common-test.csv b/paper/data/common-test.csv
deleted file mode 100644
index 390bc2f..0000000
--- a/paper/data/common-test.csv
+++ /dev/null
@@ -1,392 +0,0 @@
-SMILES,LOAEL,Dataset
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-CCSCSP(=S)(OCC)OCC,0.0006144925475253195,swiss
-CCSCSP(=S)(OCC)OCC,0.0006144925612602997,mazzatorta
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-COP(=O)(SC)N,0.002054854991717517,mazzatorta
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-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022052807653206367,mazzatorta
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-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.002646103794082849,mazzatorta
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.002852364738724816,"mazzatorta, swiss"
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.003100456591840454,swiss
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033630532459809582,swiss
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0038990829980641837,swiss
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004134537178254452,mazzatorta
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211896481245,swiss
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449,mazzatorta
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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
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,mazzatorta
-COP(=O)(SC)N,0.006377136181192296,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
-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
-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
-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
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,swiss
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,mazzatorta
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.00813048252144793,mazzatorta
-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/swiss-test-predictions.csv b/paper/data/swiss-test-predictions.csv
index d7d3aed..e29dfc8 100644
--- a/paper/data/swiss-test-predictions.csv
+++ b/paper/data/swiss-test-predictions.csv
@@ -1,150 +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
-CCOP(=S)(SCSC(C)(C)C)OCC,0.003704100538404407,1
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.018852352457952175,1
-CCSCSP(=S)(OCC)OCC,0.0021023210664433286,1
-COP(=O)(SC)N,0.04410478581346265,0.13333333333333333
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.00898867484921591,1
-CCOP(=O)(SC(CC)C)SC(CC)C,0.006903877081709983,1
-CNC(=O)CSP(=S)(OC)OC,0.014586463336609087,1
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.02194523383160381,1
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0076378016603483945,1
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0139964815777352,1
-CCCSP(=O)(SCCC)OCC,0.0039708180107792,1
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.011073447351926292,1
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.008964221294853195,1
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.012545268999857112,1
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.023361898797403968,1
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.04648505111611411,1
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.020051610861635198,1
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.002030634495407439,1
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.010491692954644357,1
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.03863788529799391,1
-CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.07612835860304588,1
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.007483639294210563,1
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.06613441961672208,1
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.0408434862702137,1
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.047855706583085175,1
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.050248243287795286,1
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.04246157549199767,1
-COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.05646273633409459,1
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.01952169408231933,1
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.08314227068490052,1
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.006268142020685779,1
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.21176082920664388,1
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.09901068823897015,1
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+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.056463299399384,1,swiss-prediction
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.056548471383657296,1,swiss-prediction
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.058035645801953625,1,swiss-prediction
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.058379476811434815,1,swiss-prediction
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.058445620408330214,1,swiss-prediction
+CNC(=O)Oc1ccccc1OC(C)C,0.05950240879470488,1,swiss-prediction
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.060568960163232294,1,swiss-prediction
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.06059577630169314,1,swiss-prediction
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.06131182057778625,1,swiss-prediction
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06552995555017295,1,swiss-prediction
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.06621783334677835,1,swiss-prediction
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.0683920470541598,0.1,swiss-prediction
+COC(=O)Nc1nc2c([nH]1)cccc2,0.06899951625487367,1,swiss-prediction
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.07003774391915464,1,swiss-prediction
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.0706115065820919,1,swiss-prediction
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07121509909913679,1,swiss-prediction
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.07184435965438675,1,swiss-prediction
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.07298099293681495,1,swiss-prediction
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.07326983970840215,1,swiss-prediction
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.07342623822245768,1,swiss-prediction
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.07688860200812843,1,swiss-prediction
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.07845200347176315,1,swiss-prediction
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.07855841127983834,1,swiss-prediction
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.07983484928350948,1,swiss-prediction
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.08243149771542137,1,swiss-prediction
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.08391380469075903,1,swiss-prediction
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.08671261321187769,1,swiss-prediction
+c1scc(n1)c1nc2c([nH]1)cccc2,0.0875690712634714,1,swiss-prediction
+CC(OC(=O)Nc1cccc(c1)Cl)C,0.08873389182433263,1,swiss-prediction
+N#Cc1c(Cl)cccc1Cl,0.0895509304878687,1,swiss-prediction
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.09081986063352185,1,swiss-prediction
+Nc1nc(NC2CC2)nc(n1)N,0.09185975434766332,1,swiss-prediction
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.09329533119250687,1,swiss-prediction
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.09353524776797524,1,swiss-prediction
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.1002087398883717,1,swiss-prediction
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.10035495983582815,1,swiss-prediction
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.10390334684834944,1,swiss-prediction
+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.11119329800179159,1,swiss-prediction
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.11147220458900187,1,swiss-prediction
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.11177541637848143,1,swiss-prediction
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.11359098888992505,1,swiss-prediction
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.12117285527596837,1,swiss-prediction
+c1ccc(cc1)Nc1ccccc1,0.12245503297742702,1,swiss-prediction
+O=Cc1ccco1,0.12486833177320306,0.1111111111111111,swiss-prediction
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.12674868328005046,1,swiss-prediction
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.12765610432548405,1,swiss-prediction
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.12778348323867558,1,swiss-prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.12938220260072822,1,swiss-prediction
+CNC(=O)Oc1cccc2c1cccc2,0.13169394021834496,1,swiss-prediction
+Oc1ccccc1c1ccccc1,0.13372301955518534,1,swiss-prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.13759637912715172,1,swiss-prediction
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.13967461554721775,1,swiss-prediction
+COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.14037755043662442,1,swiss-prediction
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,0.14404836568635776,1,swiss-prediction
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.1495196727139019,1,swiss-prediction
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.15662666843714387,1,swiss-prediction
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.1588970703544765,1,swiss-prediction
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.16073556275027362,1,swiss-prediction
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.1622542917276107,1,swiss-prediction
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.16698214361799124,1,swiss-prediction
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.16887323351376893,1,swiss-prediction
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.1869332752762242,1,swiss-prediction
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.1870996604409719,1,swiss-prediction
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.19454287979711238,1,swiss-prediction
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.19490539203138116,1,swiss-prediction
+COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.20342339615295477,1,swiss-prediction
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.2117753387316933,1,swiss-prediction
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.21864734359359142,1,swiss-prediction
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.2320365574545069,1,swiss-prediction
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.23843829210981765,0.2,swiss-prediction
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.2428137170977884,1,swiss-prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.2515974159735541,1,swiss-prediction
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.2828087742644706,1,swiss-prediction
+Cc1cccc2c1n1cnnc1s2,0.28403797861303776,1,swiss-prediction
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.30649366939843004,1,swiss-prediction
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.31288159348953604,1,swiss-prediction
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.3802071151378962,1,swiss-prediction
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.503640251987437,0.25,swiss-prediction
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.5121170140168649,1,swiss-prediction
+OC(=O)CNCP(=O)(O)O,0.700841565636653,0.16666666666666666,swiss-prediction
+ClCCP(=O)(O)O,4.1102099979069795,0.16666666666666666,swiss-prediction
diff --git a/paper/data/test.csv b/paper/data/test.csv
index 59fd538..390bc2f 100644
--- a/paper/data/test.csv
+++ b/paper/data/test.csv
@@ -1,392 +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"
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013496580117055152,swiss
+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
+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
+CCOP(=S)(SCSC(C)(C)C)OCC,0.00034670385697674235,swiss
+CCSCSP(=S)(OCC)OCC,0.0006144925475253195,swiss
+CCSCSP(=S)(OCC)OCC,0.0006144925612602997,mazzatorta
+COP(=O)(SC)N,0.000708570686799144,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.0007185764991867223,swiss
+CCOP(=O)(SC(CC)C)SC(CC)C,0.0008210296720157477,swiss
+CNC(=O)CSP(=S)(OC)OC,0.000872381733741038,swiss
+CCOP(=O)(SC(CC)C)SC(CC)C,0.0009245829520661433,mazzatorta
+CNC(=O)CSP(=S)(OC)OC,0.001090477150926923,mazzatorta
 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(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.001516363034790411,swiss
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.001616797099077973,mazzatorta
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673,mazzatorta
+COP(=O)(SC)N,0.0020548549325897737,swiss
+COP(=O)(SC)N,0.002054854991717517,mazzatorta
+CCCSP(=O)(SCCC)OCC,0.002063225311384027,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0021168829879502555,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
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868754613179463,swiss
 COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.002646103794082849,mazzatorta
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.002852364738724816,"mazzatorta, swiss"
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.003100456591840454,swiss
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033630532459809582,swiss
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0038990829980641837,swiss
 COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004134537178254452,mazzatorta
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211896481245,swiss
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449,mazzatorta
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.004681695305160139,swiss
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.004686221626306353,mazzatorta
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.004928609097226672,mazzatorta
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.004944661980269876,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.004948543461552866,"mazzatorta, swiss"
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027,mazzatorta
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.005288078037050265,swiss
 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
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924,mazzatorta
+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
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950244305859,mazzatorta
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950401492444,swiss
 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
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005689123251910172,swiss
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.005938151689011985,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.006038720639060896,swiss
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,mazzatorta
+COP(=O)(SC)N,0.006377136181192296,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
+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
-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
+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
+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
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,swiss
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.00813048252144793,mazzatorta
+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
-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"
+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
-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
+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
-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
+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
-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
+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
-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.05030195369030707,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
+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"
-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
+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
-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
+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
-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
+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
-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
+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
-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
+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
-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
+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
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.07154653735936956,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
-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
+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
-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"
+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
-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
+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
-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
+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
-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"
+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
-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
+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
-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"
+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
-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
+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=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
+[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
-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
+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/figure/corr-1.png b/paper/figure/corr-1.png
new file mode 100644
index 0000000..8c26052
--- /dev/null
+++ b/paper/figure/corr-1.png
diff --git a/paper/figure/predictions-1.png b/paper/figure/predictions-1.png
new file mode 100644
index 0000000..759c327
--- /dev/null
+++ b/paper/figure/predictions-1.png
diff --git a/paper/figure/unnamed-chunk-2-1.png b/paper/figure/unnamed-chunk-2-1.png
new file mode 100644
index 0000000..8c26052
--- /dev/null
+++ b/paper/figure/unnamed-chunk-2-1.png
diff --git a/paper/figure/unnamed-chunk-5-1.png b/paper/figure/unnamed-chunk-5-1.png
new file mode 100644
index 0000000..50699fd
--- /dev/null
+++ b/paper/figure/unnamed-chunk-5-1.png
diff --git a/paper/loael.md b/paper/loael.md
index 0ab2e1d..a2fc458 100644
--- a/paper/loael.md
+++ b/paper/loael.md
@@ -219,7 +219,7 @@ significant correlation (p-value < 2.2e-16) with r\^2: 0.55, RMSE: 1.34
 
 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).
+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, -1 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:
 
@@ -246,7 +246,23 @@ Combined | 0.12  | 1.45| 1.21
 
 [//]: # ```{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)
+
+```
+## Warning in file(file, "rt"): cannot open file 'data/common-test.csv': No
+## such file or directory
+```
+
+```
+## Error in file(file, "rt"): cannot open the connection
+```
+
+```
+## Error in log10(data$LOAEL): non-numeric argument to mathematical function
+```
+
+```
+## Error in ggplot(sorted, aes(SMILES, -log10(LOAEL), ymin = min(-log10(LOAEL)), : object 'sorted' not found
+```
 
 Discussion
 ==========