Mazzatorta LOAEL model

author: Christoph Helma <helma@in-silico.ch> 2018-07-12 15:38:32 +0200
committer: Christoph Helma <helma@in-silico.ch> 2018-07-12 15:38:32 +0200
commit: ff213b3e0c2f7057f52cc55ee0597434aeff43d2 (patch)
tree: 5a86630ed6ef8f8ad3a9110e8fe285e9f7ae661c
12 files changed, 1041 insertions, 0 deletions
diff --git a/java/CustomDescriptors.class b/java/CustomDescriptors.class
new file mode 100644
index 0000000..3144140
--- /dev/null
+++ b/java/CustomDescriptors.class
diff --git a/java/CustomDescriptors.java b/java/CustomDescriptors.java
new file mode 100644
index 0000000..6822100
--- /dev/null
+++ b/java/CustomDescriptors.java
@@ -0,0 +1,252 @@
+//package insilico.core.descriptor.nestle;
+
+import insilico.core.descriptor.Descriptor;
+import insilico.core.descriptor.weight.QuantumNumber;
+import insilico.core.molecule.InsilicoMolecule;
+import org.openscience.cdk.CDKConstants;
+import org.openscience.cdk.Molecule;
+import org.openscience.cdk.RingSet;
+import org.openscience.cdk.interfaces.IAtom;
+import org.openscience.cdk.interfaces.IAtomContainer;
+
+/**
+ * Custom descriptors and fixes (to be compliant with older Dragon version).
+ * 
+ * @author Alberto Manganaro (a.manganaro@kode-solutions.net)
+ */
+public class CustomDescriptors {
+
+    public double nHM;
+    public double RBN;
+    public double Hy;
+    public double N_MlogP_Correction;
+    
+    
+    public CustomDescriptors(InsilicoMolecule mol) {
+        
+        // Hydrophilic factor
+        Hy = Hy(mol);
+        
+        // no. heavy atoms as in Dragon 5
+        nHM = 0;
+        
+        // no. of rotatable bonds as in Dragon 5
+        RBN = 0;
+        
+        // >n- correction for MLogP
+        N_MlogP_Correction = 0;
+        
+        
+        try {
+            
+            for (IAtom CurAt : mol.GetStructure().atoms()) {
+                if (CurAt.getSymbol().equalsIgnoreCase("Si") ||
+                    CurAt.getSymbol().equalsIgnoreCase("Cu") ||
+                    CurAt.getSymbol().equalsIgnoreCase("Ag") ||
+                    CurAt.getSymbol().equalsIgnoreCase("Cd") ||
+                    CurAt.getSymbol().equalsIgnoreCase("Sn") ||
+                    CurAt.getSymbol().equalsIgnoreCase("Hg") ||
+                    CurAt.getSymbol().equalsIgnoreCase("Pb") ||
+                    CurAt.getSymbol().equalsIgnoreCase("Bi") ||
+                    CurAt.getSymbol().equalsIgnoreCase("As"))
+                    nHM++;
+            }
+                        
+        } catch (Exception e) {
+            nHM = -999;
+        }        
+        
+        try {
+                        
+            double[][] ConnAugMatrix = mol.GetMatrixConnectionAugmented();    
+            int nSK = ConnAugMatrix.length;
+            
+            RingSet rings = mol.GetSSSR();
+            
+            for (int i=0; i<nSK; i++)
+                for (int j=(i+1); j<nSK; j++) {
+                    // only single bonds
+                    if (ConnAugMatrix[i][j] == 1) {
+                        // check non terminal
+                        if (calculateVD(ConnAugMatrix, i) == 1)
+                            continue;
+                        if (calculateVD(ConnAugMatrix, j) == 1)
+                            continue;
+                        
+                        // check type of atoms
+                        int[] numberL = QuantumNumber.getWeights(mol.GetStructure());
+                        if ( (numberL[i] < 2) || (numberL[j] < 2))
+                            continue;
+                        
+                        // check amide
+                        if (checkAmide(ConnAugMatrix, i, j))
+                            continue;
+                        
+                        // seems that D5 discard bonds where one atom is connected to a Cl
+                        if ( (checkOtherConstraints(ConnAugMatrix, i)) || (checkOtherConstraints(ConnAugMatrix, j)))
+                            continue;
+                        
+                        // check rings
+                        boolean inRing = false;
+                        for (IAtomContainer curRing : rings.atomContainers())
+                            if ( (curRing.contains(mol.GetStructure().getAtom(i))) &&
+                                  (curRing.contains(mol.GetStructure().getAtom(j))) ) {
+                                inRing = true;
+                                break;
+                            }
+                        if (inRing) continue;
+                        
+                        RBN++;
+                    }
+                }
+            
+            for (int i=0; i<nSK; i++) {
+                // N
+                if (ConnAugMatrix[i][i] == 7) {
+                    if (mol.GetStructure().getAtom(i).getFlag(CDKConstants.ISAROMATIC)) {
+                        boolean nn = false;
+                        int n_vd = 0;
+                        for (int j=0; j<nSK; j++) {
+                            if (i==j) continue;
+                            if (ConnAugMatrix[i][j] > 0) {
+                                n_vd++;
+                                if (ConnAugMatrix[j][j] == 7) 
+                                    if (mol.GetStructure().getAtom(j).getFlag(CDKConstants.ISAROMATIC))
+                                        nn = true;
+                            }
+                        }
+                        if ( (n_vd == 3) && (!nn)) {
+                            N_MlogP_Correction++;
+                        }
+                    }
+                }
+            }
+             
+        } catch (Exception e) {
+            RBN = -999;
+        }
+        
+    }
+    
+    
+    private int calculateVD(double[][] ConnAugMatrix, int Atom) {
+        int nSK = ConnAugMatrix.length;
+        int VD = 0;
+        for (int i=0; i<nSK; i++) {
+            if (i==Atom) continue;
+            if (ConnAugMatrix[Atom][i] > 0) 
+                VD++;
+        }
+        return VD;
+    }
+
+    private boolean checkAmide(double[][] ConnAugMatrix, int Atom1, int Atom2) {
+        int nSK = ConnAugMatrix.length;
+
+        if  ( ( (ConnAugMatrix[Atom1][Atom1] == 6) && (ConnAugMatrix[Atom2][Atom2] == 7) ) ||
+              ( (ConnAugMatrix[Atom1][Atom1] == 7) && (ConnAugMatrix[Atom2][Atom2] == 6) ) ){
+            int Carbon = ConnAugMatrix[Atom1][Atom1] == 6 ? Atom1 : Atom2;
+            for (int i=0; i<nSK; i++) {
+                if (i==Carbon) continue;
+                if (ConnAugMatrix[Carbon][i] == 2) 
+                    if ( (ConnAugMatrix[i][i] == 8) || (ConnAugMatrix[i][i] == 16) )
+                        return true;
+            }
+        }
+        
+        return false;
+    }
+    
+    
+    private boolean checkOtherConstraints(double[][] ConnAugMatrix, int Atom) {
+        int nSK = ConnAugMatrix.length;
+
+        int nF=0, nCl=0, nBr=0, nI=0, VD=0;
+        
+        for (int i=0; i<nSK; i++) {
+            if (i==Atom) continue;
+            
+            if (ConnAugMatrix[Atom][i] > 0) 
+                VD++;
+            
+            // #*
+            if ( (ConnAugMatrix[Atom][i] == 3) )
+                return true;
+            
+            // Cl,F,Br,I attach
+            if ( (ConnAugMatrix[Atom][i] == 1) && (ConnAugMatrix[i][i] == 17) )
+                nCl++;
+            if ( (ConnAugMatrix[Atom][i] == 1) && (ConnAugMatrix[i][i] == 9) )
+                nF++;
+            if ( (ConnAugMatrix[Atom][i] == 1) && (ConnAugMatrix[i][i] == 35) )
+                nBr++;
+            if ( (ConnAugMatrix[Atom][i] == 1) && (ConnAugMatrix[i][i] == 53) )
+                nI++;
+        }
+        
+        if ( (VD-1) == (nCl+nF+nBr+nI)) return true;
+        
+        return false;
+    }    
+    
+    
+    private double Hy(InsilicoMolecule mol) {
+        
+        try {
+            
+            double[][] ConnAugMatrix  = mol.GetMatrixConnectionAugmented();
+
+            Molecule CurMol = mol.GetStructure();
+            int nSK = CurMol.getAtomCount();
+
+            int Nhy = 0; // hydrophilic groups
+            int nC = 0; // number of carbons
+            
+            for (int At=0; At<nSK; At++) {
+                
+                int nH = CurMol.getAtom(At).getImplicitHydrogenCount();
+
+                // hydrophilic groups (-OH, -SH, -NH)
+                if ( (ConnAugMatrix[At][At] == 7) || (ConnAugMatrix[At][At] == 8) || 
+                        (ConnAugMatrix[At][At] == 16) ) {
+
+                    // WRONG COUNT! but consistent with Dragon 7 and 5
+                    Nhy += nH;
+
+                    // correct count of hydrophilic groups
+                    
+//                    int nSng=0, nDbl=0, nTrp=0, nAr=0;
+//                    for (int j=0; j<nSK; j++) {
+//                        if (j==At) continue;
+//                        if (ConnAugMatrix[At][j] > 0) {
+//                            if (ConnAugMatrix[At][j] == 1) nSng++;
+//                            if (ConnAugMatrix[At][j] == 2) nDbl++;
+//                            if (ConnAugMatrix[At][j] == 3) nTrp++;
+//                            if (ConnAugMatrix[At][j] == 1.5) nAr++;
+//                        }
+//                    }  
+//                    if ( ((nSng+nDbl+nTrp+nAr)==1) && (nSng==1) && (nH==1))
+//                        Nhy++;
+                }
+                
+                // nC
+                if ( (ConnAugMatrix[At][At] == 6) ) {
+                    nC++;
+                }
+                
+            }
+           
+            return ( (1 + Nhy) * Log2(1 + Nhy) + nC * ( (1.0/nSK) * Log2(1.0/nSK) ) + Math.sqrt( Nhy / (nSK*nSK)) ) / Log2(1 + nSK);                    
+            
+        } catch (Throwable e) {
+            return Descriptor.MISSING_VALUE;
+        }
+        
+    }
+ 
+    
+    private double Log2(double val) {
+        return (Math.log(val) / Math.log(2));
+    }
+    
+}
diff --git a/java/LoaelMazzatorta.class b/java/LoaelMazzatorta.class
new file mode 100644
index 0000000..8873ca5
--- /dev/null
+++ b/java/LoaelMazzatorta.class
diff --git a/java/LoaelMazzatorta.java b/java/LoaelMazzatorta.java
new file mode 100644
index 0000000..77279e2
--- /dev/null
+++ b/java/LoaelMazzatorta.java
@@ -0,0 +1,141 @@
+import insilico.core.descriptor.Descriptor;
+import insilico.core.descriptor.DescriptorBlock;
+import insilico.core.descriptor.blocks.AtomCenteredFragments;
+import insilico.core.descriptor.blocks.Constitutional;
+import insilico.core.descriptor.blocks.FunctionalGroups;
+import insilico.core.descriptor.blocks.logp.MLogP;
+import insilico.core.exception.DescriptorNotFoundException;
+import insilico.core.molecule.InsilicoMolecule;
+import insilico.core.molecule.conversion.file.MoleculeFileSmiles;
+import java.util.ArrayList;
+
+/**
+ * Descriptors needed by Nestle' models, based on VEGA core descriptor with
+ * some modification in order to be compliant with older Dragon descriptors
+ * used in their original model.
+ * 
+ * @author Alberto Manganaro (a.manganaro@kode-solutions.net)
+ * modified by helma@in-silico.ch
+ */
+public class LoaelMazzatorta {
+
+    
+    public LoaelMazzatorta() {
+        
+    }
+    
+    
+    /**
+     * Main method to calculate the descriptors, from a given input file 
+     * containing just the SMILES of the molecules. The results are written
+     * in a tab-separated text file.
+     * 
+     * @param InputFile full path+filename of the input file (with the SMILES
+     * to be processed)
+     * @param OutFile full path+filename of the file to be written with the
+     * calculated descriptors
+     */
+    public void Calculate(String InputFile) {
+        
+        ArrayList<InsilicoMolecule> mols;
+        
+        MoleculeFileSmiles sfile = new MoleculeFileSmiles();
+        try {
+            sfile.OpenFile(InputFile);
+            mols = sfile.ReadAll();        
+        } catch (Throwable ex) {
+            System.out.println("Unable to read and import molecules - " + ex.getMessage());
+            return;
+        }
+                               
+        // build descriptors blocks
+        AtomCenteredFragments b_acf = new AtomCenteredFragments();
+        Constitutional b_const = new Constitutional();
+        FunctionalGroups b_func = new FunctionalGroups();
+        MLogP b_mlogp = new MLogP();
+        
+        // run calculation
+        int idx = 0;
+        int dNum = 0;
+        int nErr = 0;
+        for (InsilicoMolecule m  : mols) {
+
+            idx++;
+            
+            // check mol
+            if (!m.IsValid()) {
+                nErr++;
+                System.out.println("INVALID MOLECULE\t" + idx);
+                continue;
+            }
+            
+            // calculate
+            b_mlogp.Calculate(m);
+            b_const.Calculate(m);
+            b_func.Calculate(m);
+            b_acf.Calculate(m);
+            CustomDescriptors otherDesc = new CustomDescriptors(m);
+            
+            double MLogP;
+            try {
+                MLogP = b_mlogp.GetByName("MLogP").getValue();
+                MLogP = MLogP + otherDesc.N_MlogP_Correction * (-3.684);
+            } catch (DescriptorNotFoundException ex) {
+                MLogP = -999;
+            }
+            
+            double MLogP_square = -999;
+            if (MLogP != -999)
+                MLogP_square = Math.pow(MLogP,2);
+            
+            double log10_loael = 1.80710
+              + 0.05150*otherDesc.RBN
+              - 0.16676*getDescriptor(b_const, "nN")
+              - 0.91947*otherDesc.nHM
+              - 0.11135*getDescriptor(b_const, "nX")
+              - 0.09491*getDescriptor(b_func, "nCt")
+              + 0.68498*getDescriptor(b_func, "nArCOOH")
+              + 0.46493*getDescriptor(b_func, "nOHp")
+              - 0.13636*getDescriptor(b_func, "nArOR")
+              - 0.32953*getDescriptor(b_func, "nRSR")
+              - 1.78510*getDescriptor(b_func, "nSO")
+              - 0.50694*getDescriptor(b_func, "nCXr=")
+              + 0.52406*getDescriptor(b_func, "nCconjX")
+              - 0.02561*getDescriptor(b_acf, "H-052")
+              - 0.16168*getDescriptor(b_acf, "H-054")
+              + 0.17824*getDescriptor(b_acf, "O-058")
+              - 0.26345*getDescriptor(b_acf, "S-107")
+              - 1.36840*getDescriptor(b_acf, "P-117")
+              + 0.13760*otherDesc.Hy
+              + 0.07871*MLogP
+              - 0.02219*MLogP_square;
+
+            System.out.println(log10_loael);
+            
+       }
+        
+    }
+
+
+    private double getDescriptor(DescriptorBlock block, String name) {
+        double res;
+        try {
+            res = Double.parseDouble(block.GetByName(name).getFormattedValue());
+        } catch (DescriptorNotFoundException e) {
+            return -999;
+        }
+        return res;
+    }
+    
+    
+    
+    /**
+     * @param args the command line arguments
+     */
+    public static void main(String[] args) {
+        
+        LoaelMazzatorta loael = new LoaelMazzatorta();
+        loael.Calculate(args[0]);
+    }
+    
+}
diff --git a/java/cdk-1.4.9-pruned.jar b/java/cdk-1.4.9-pruned.jar
new file mode 100644
index 0000000..3d46a61
--- /dev/null
+++ b/java/cdk-1.4.9-pruned.jar
diff --git a/java/compile.sh b/java/compile.sh
new file mode 100755
index 0000000..7386da3
--- /dev/null
+++ b/java/compile.sh
@@ -0,0 +1,3 @@
+#!/bin/sh
+
+javac -cp  insilicoCore.jar:cdk-1.4.9-pruned.jar:. *java 
diff --git a/java/insilicoCore.jar b/java/insilicoCore.jar
new file mode 100644
index 0000000..d38e726
--- /dev/null
+++ b/java/insilicoCore.jar
diff --git a/java/loael-mazzatorta.sh b/java/loael-mazzatorta.sh
new file mode 100755
index 0000000..098fb24
--- /dev/null
+++ b/java/loael-mazzatorta.sh
@@ -0,0 +1,3 @@
+#!/bin/sh
+
+java -cp LoaelMazzatorta.class:CustomDescriptors.class:insilicoCore.jar:cdk-1.4.9-pruned.jar:. LoaelMazzatorta $1
diff --git a/lib/loael-mazzatorta.rb b/lib/loael-mazzatorta.rb
new file mode 100644
index 0000000..890dbed
--- /dev/null
+++ b/lib/loael-mazzatorta.rb
@@ -0,0 +1,32 @@
+require 'csv'
+require 'tempfile'
+
+class String
+  def float?
+    Float(self) rescue false
+  end
+end
+class LoaelMazzatorta
+
+  def self.predict smiles
+    smiles = [smiles] unless smiles.is_a? Array
+    predictions = []
+    input = Tempfile.new("/tmp/smi")
+    begin
+      input.write smiles.join("\n")
+      input.close
+      loaels = `cd #{File.join(File.dirname(__FILE__),"..","java")}; java -cp LoaelMazzatorta.class:CustomDescriptors.class:insilicoCore.jar:cdk-1.4.9-pruned.jar:. LoaelMazzatorta #{input.path}`.split "\n"
+      loaels.each_with_index do |loael,i|
+        if loael.float?
+          predictions << {"value" => loael.to_f, "SMILES" => smiles[i]}
+        else
+          predictions << {"warnings" => [loael], "SMILES" => smiles[i]}
+        end
+      end
+    ensure
+      input.unlink
+    end
+    predictions.size == 1 ? predictions[0] : predictions
+  end
+
+end
diff --git a/loael-mazzatorta.gemspec b/loael-mazzatorta.gemspec
new file mode 100644
index 0000000..10da2fa
--- /dev/null
+++ b/loael-mazzatorta.gemspec
@@ -0,0 +1,14 @@
+Gem::Specification.new do |s|
+  s.name        = "loael-mazzatorta"
+  s.version     = "0.0.1"
+  s.authors     = ["Alberto Manganaro","Christoph Helma"]
+  s.email       = ["a.manganaro@kode-solutions.net","helma@in-silico.ch"]
+  s.summary     = %q{Mazzatorta LOAEL model}
+  s.description = %q{Reimplementation of Mazzatortas LOAEL model}
+  s.license     = 'GPL-3.0'
+
+  s.rubyforge_project = "loael-mazzatorta"
+  s.files         = `git ls-files`.split("\n")
+  s.test_files    = `git ls-files -- {test,spec,features}/*`.split("\n")
+  s.require_paths = ["lib"]
+end
diff --git a/test/loael-mazzatorta.rb b/test/loael-mazzatorta.rb
new file mode 100644
index 0000000..acb5aac
--- /dev/null
+++ b/test/loael-mazzatorta.rb
@@ -0,0 +1,32 @@
+require 'minitest/autorun'
+#require 'toxtree'
+require_relative '../lib/loael-mazzatorta.rb'
+
+class LoaelTest < MiniTest::Test
+
+  def test_loael_single
+    assert_equal 1.84196, LoaelMazzatorta.predict("c1ccccc1NN")["value"].round(5)
+  end
+  def test_loael_batch
+    smiles = []
+    values = []
+    lines = File.open("smiles.csv").readlines
+    lines.shift
+    lines.each do |line|
+      smi,v = line.chomp.split(",")
+      smiles << smi
+      values << v.to_f
+    end
+    predictions = LoaelMazzatorta.predict(smiles)#.collect{|p| p["value"]}
+    predictions.each_with_index do |p,i|
+      if p["value"]
+        assert_equal p["value"].round(5), values[i].round(5)
+      else
+        assert p["warnings"]
+      end
+    end
+  
+  end
+
+end
+
diff --git a/test/smiles.csv b/test/smiles.csv
new file mode 100644
index 0000000..ba99cac
--- /dev/null
+++ b/test/smiles.csv
@@ -0,0 +1,564 @@
+SMILES,log10_loael_vega
+O=[N+]([O-])c1cnc(n1CCO)C,1.328202915871811
+O=[N+]([O-])c1cnc(n1C)C,0.7795817054653428
+CN1(C)(CCCCC1),1.2414618373943866
+CN(C)(C)CCCl,1.317635267095394
+O=C(O)C(N)CCP(=O)(O)C,2.46987658413179
+n1nc3n(c1)c2c(cccc2s3)C,0.7277310608620062
+O=C(ON=C(C)SC)N(C)SN(C(=O)ON=C(C)SC)C,0.1875908996106258
+O=C(O)CC(N)C(=O)NC(C(=O)OC)Cc1ccccc1,2.675204733572919
+n1nc(nnc1c2ccccc2Cl)c3ccccc3Cl,0.9110913457418996
+n1nc(nnc1c2ccccc2Cl)c3ccccc3Cl,0.9110913457418996
+O=C(OC)c2c(nc(c(C1=NCCS1)c2CC(C)C)C(F)(F)F)C(F)F,0.4391645342193551
+O=C(OC)Nc2nc1ccccc1n2(C(=O)NCCCC),1.702215938254475
+O=S(=O)(O)c1cccc(c1)CN(c2ccc(cc2)C(c3ccc(cc3)N(C)C)=C4C=CC(C=C4)=N(Cc5cccc(c5)S(=O)(=O)O)CC)CC,2.494940909029734
+O=C(OC)Nc2nc1ccccc1n2(C(=O)NCCCC),1.702215938254475
+O=C(N=C(NC(=O)OC)Nc1ccc(cc1(NC(=O)COC))Sc2ccccc2)OC,1.7389135203483201
+O=C(ON=C(C(=O)N(C)C)SC)NC,1.3489594131294715
+O=C2N(c1ccccc1)CSC(=NC(C)(C)C)N2C(C)C,0.3955409758032334
+n1cnn(c1)CC2(OCC(O2)CCC)c3ccc(cc3Cl)Cl,1.167411402671726
+n1cnn(c1)CC2(OCC(O2)CCC)c3ccc(cc3Cl)Cl,1.167411402671726
+O=S1(=O)(C(=C(C)S(=O)(=O)CC1)C),2.1935442433507704
+O=C(Oc1cccc(c1)NC(=O)OC)Nc2cccc(c2)C,2.1200852137058677
+N#CC(c1ccc(cc1)Cl)c2cc(c(cc2Cl)NC(=O)c3cc(cc(c3(O))I)I)C,1.1747770778740394
+O=P(OC)OC,2.0457901854237526
+O=C(OC)NS(=O)(=O)c1ccc(N)cc1,2.4214277996860067
+O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(CCCC)CCCC,1.2204498210058192
+O=P(O)OCC,2.06698840331588
+O=C4OC(c2ccc(Oc1ccccc1)cc2)(C(=O)N4(Nc3ccccc3))C,1.6816003158146473
+O=S(OCC#C)OC2CCCCC2(Oc1ccc(cc1)C(C)(C)C),1.9515330176943941
+O=S(OCC#C)OC2CCCCC2(Oc1ccc(cc1)C(C)(C)C),1.9515330176943941
+O=C1C=CC(=O)NN1,1.8893851754516908
+O=S1OCC2C(CO1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,-0.1734911943983402
+O=C(OC)N(C(=O)N2N=C3c1ccc(cc1CC3(OC2)(C(=O)OC))Cl)c4ccc(OC(F)(F)F)cc4,1.2727065950971514
+N#Cc2c(c1ccc(cc1)Cl)n(c(c2Br)C(F)(F)F)COCC,0.9789780903887619
+n1c(nc(nc1Cl)Cl)Nc2ccccc2Cl,0.9345433990095978
+N#Cc1c(nc(nc1(N))NC2CC2)N,1.2910402367776606
+O=C(OCC#CCCl)Nc1cccc(c1)Cl,1.7162350116373903
+O=C(OC)NC(Nc1ccccc1(NC(NC(=O)OC)=S))=S,2.051493067774318
+O=C(OC)Nc1nc2ccc(cc2([nH]1))Sc3ccccc3,1.1309755948357703
+O=C(OCC)C(Cc1cc(c(F)cc1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl,1.1872062692589072
+O=C(ON=C(C)SC)NC,1.2864530336576605
+O=C(ON=C(C)SC)NC,1.2864530336576605
+O=S(=O)(c1ccc(cc1)Cl)c2cc(c(cc2Cl)Cl)Cl,1.659428636279745
+O=C(OC)C(=NOC)c1ccccc1CON=C(c2cccc(c2)C(F)(F)F)C,1.6347635435080283
+O=C1N(N=C(OC)S1)CSP(OC)(OC)=S,0.04135166655457256
+O=C1N(N=C(OC)S1)CSP(OC)(OC)=S,0.04135166655457256
+O=C1N(N=C(OC)S1)CSP(OC)(OC)=S,0.04135166655457256
+O=C1N(N=C(OC)S1)CSP(OC)(OC)=S,0.04135166655457256
+N#CC(=NOC)C(=O)NC(=O)NCC,1.5850584651663597
+N#CC2=C(C#N)SC=1C(=O)c3ccccc3(C(=O)C=1S2),0.5672761924841763
+N#CC2=C(C#N)SC=1C(=O)c3ccccc3(C(=O)C=1S2),0.5672761924841763
+O=C(c1ccc(F)cc1)CCCN3CCN(c2ncccc2)CC3,1.5848833470123957
+O=C(c1ccc(F)cc1)CCCN3CCN(c2ncccc2)CC3,1.5848833470123957
+O=C(NC(=O)c1c(F)cccc1(F))Nc2cc(c(F)c(c2(F))Cl)Cl,1.2439143006230817
+O=C(NC(=O)c1c(F)cccc1(F))Nc2cc(c(F)c(c2(F))Cl)Cl,1.2439143006230817
+O=C(Nc1ccccc1)N(Cc2ccc(cc2)Cl)C3CCCC3,1.5079104151934974
+O=C(Nc1cccc(c1)[N+](=O)[O-])c3cc4ccccc4(c(N=Nc2cc(ccc2(OC))[N+](=O)[O-])c3(O)),1.4447241540115625
+O=C3C(=C(O)N)C(=O)C4(O)(C(=O)C2=C(O)c1c(O)ccc(c1C(O)(C)C2C(O)C4(C3N(C)C))Cl),1.7784824763302136
+O=C1C(O)=C(Oc2cc(O)cc(O)c12)c3ccc(O)c(O)c3,2.256180614861861
+O=C3C(=C(O)N)C(=O)C4(O)(C(=O)C2=C(O)c1c(O)cccc1C(O)(C)C2CC4(C3N(C)C)),1.9476766453560586
+O=P(OC)(N)SC,0.39202636596472296
+O=P(OC)(N)SC,0.39202636596472296
+O=P(OC)(N)SC,0.39202636596472296
+O=C(Oc1cc(nnc1c2ccccc2)Cl)SCCCCCCCC,1.5396067625964474
+O=C(OC(C)C)Nc1cccc(c1)Cl,1.7080182616134458
+O=C(OC(C)C)Nc1cccc(c1)Cl,1.7080182616134458
+O=C(Oc1cc(c(c(c1)C)SC)C)NC,1.375632480051899
+O=C(NP(=O)(OC)SC)C,0.5156282756780962
+O=C(NP(=O)(OC)SC)C,0.5156282756780962
+Oc1ccc(N)cc1(N),2.0517454019651593
+O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2,1.8629968505724492
+O=C(NC(=O)c1c(F)cccc1(F))Nc2ccc(cc2)Cl,1.6234924404788784
+O=C(NC(=O)c1c(F)cccc1(F))Nc2ccc(cc2)Cl,1.6234924404788784
+O=C(NC(=O)c1c(F)cccc1(F))Nc2ccc(cc2)Cl,1.6234924404788784
+n1cscc1c2nc3ccccc3([nH]2),1.1035673131457766
+n1cscc1c2nc3ccccc3([nH]2),1.1035673131457766
+n1cscc1c2nc3ccccc3([nH]2),1.1035673131457766
+O=C(OCN1C(=O)C2=C(C1(=O))CCCC2)C3C(C=C(C)C)C3(C)(C),2.1704284943728775
+N#Cc3ccccc3(Oc2ncnc(Oc1ccccc1C(=COC)C(=O)OC)c2),1.5866601678865881
+O=C(OCCCC)C(Oc2ccc(Oc1ncc(cc1)C(F)(F)F)cc2)C,1.458269879019575
+O=C(Oc1cccc2ccccc12)NC,1.917383103596451
+O=C(Oc1cccc2ccccc12)NC,1.917383103596451
+O=C(NC(=O)c1c(F)cccc1(F))Nc2ccc(OC(F)(F)C(F)OC(F)(F)F)c(c2)Cl,1.0420518795275853
+N#CC(c1ccc(cc1)Cl)(Cn2ncnc2)CCCC,1.2246756429721297
+OC(C(=Cc1ccc(cc1Cl)Cl)n2ncnc2)C(C)(C)C,1.1638750594335294
+OC(C(Oc1ccc(cc1)c2ccccc2)n3ncnc3)C(C)(C)C,1.350933846378752
+O=C(Oc1cc(cc(c1C)C)C)NC,1.9272009149934397
+O=C(Oc1cc(c(c(c1)C)C)C)NC,1.9272009149934397
+O=C(O)c2cccnc2(C1=NC(C(=O)N1)(C)C(C)C),2.305771665646022
+O=C(C(Oc1ccc(cc1)Cl)n2ncnc2)C(C)(C)C,1.3964589497218496
+n1ccccc1OC(C)COc3ccc(Oc2ccccc2)cc3,1.4282938650095105
+N#Cc1c[nH]cc1c3cccc2OC(F)(F)Oc23,1.0446862351649597
+O=C(OC)Nc1nc2ccc(cc2([nH]1))SCCC,1.2027143860142981
+O=C(NC1CCCCC1)N3C(=O)SC(c2ccc(cc2)Cl)C3C,1.3469331692941504
+O=C(OC)Nc1nc2ccc(cc2([nH]1))S(=O)c3ccccc3,0.1777103382712948
+O=C2Oc1cc(OP(OCC)(OCC)=S)ccc1C(=C2Cl)C,0.6450034504773569
+O=C2Oc1cc(OP(OCC)(OCC)=S)ccc1C(=C2Cl)C,0.6450034504773569
+O=C(Oc1c(cc(cc1[N+](=O)[O-])CCCCCCCC)[N+](=O)[O-])C=CC,1.9482212771209984
+O=C(Oc1c(cc(cc1[N+](=O)[O-])CCCCCCCC)[N+](=O)[O-])C=CC,1.9482212771209984
+c1ccc(cc1)c3cc(c2ccccc2)n(n3C)C,1.5209758913416649
+O=C(Oc2c(c(c1OC(C)(CCc1c2C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C,1.4330585009639702
+OC(C(=Cc1ccc(cc1)Cl)n2ncnc2)C(C)(C)C,1.3267325600624267
+O=C(OC(C)(C)C)c1ccc(cc1)CON=Cc3c(nn(c3(Oc2ccccc2))C)C,1.358818140065485
+O=C(OC)C(Oc2ccc(Oc1ncc(cc1Cl)C(F)(F)F)cc2)C,1.2818481831032986
+O=C(c1cnoc1C2CC2)c3ccc(cc3S(=O)(=O)C)C(F)(F)F,1.9365455578154225
+O=C1C(=CN(C=C1c2cccc(c2)C(F)(F)F)C)c3ccccc3,1.4661509977387925
+O=C1C(=CN(C=C1c2cccc(c2)C(F)(F)F)C)c3ccccc3,1.4661509977387925
+O=Cc1occc1,1.908614195457995
+O=C1c2ccccc2(C(=O)N1CSP(OC)(OC)=S),0.577061252777446
+O=C1c2ccccc2(C(=O)N1CSP(OC)(OC)=S),0.577061252777446
+O=C1C(=C(C=NN1c2cccc(c2)C(F)(F)F)NC)Cl,1.2087325460450256
+O=C1C(=C(C=NN1c2cccc(c2)C(F)(F)F)NC)Cl,1.2087325460450256
+O=C1OC(C=C)(C(=O)N1c2cc(cc(c2)Cl)Cl)C,1.6493152871475543
+O=S(=O)(N(c1ccc(cc1)C)SC(F)(Cl)Cl)N(C)C,1.3882730431459176
+O=C(n1cncc1)N(CCOc2c(cc(cc2Cl)Cl)Cl)CCC,1.1911419588390144
+O=C(n1cncc1)N(CCOc2c(cc(cc2Cl)Cl)Cl)CCC,1.1911419588390144
+OC(C(Oc1ccc(cc1)Cl)n2ncnc2)C(C)(C)C,1.2740619672466993
+OC(C(Oc1ccc(cc1)Cl)n2ncnc2)C(C)(C)C,1.2740619672466993
+O=C(Nc1nc(nc(n1)C)OC)NS(=O)(=O)c2ccccc2CCC(F)(F)F,1.1128136155066681
+O=C(OCC)C(Oc3ccc(Oc1nc2ccc(cc2(nc1))Cl)cc3)C,1.4209841684131854
+n1c(OP(OCC)(OCC)=S)c(cc(c1Cl)Cl)Cl,0.07179166483358818
+n1c(OP(OCC)(OCC)=S)c(cc(c1Cl)Cl)Cl,0.07179166483358818
+O=[N+]([O-])c1cc(cc(c1N(Cc2c(F)cccc2Cl)CC)[N+](=O)[O-])C(F)(F)F,0.7600192277200275
+O=C(Nc1ccc(c(c1)Cl)Cl)N(C)C,1.49839755516718
+O=C(Nc1ccc(c(c1)Cl)Cl)N(C)C,1.49839755516718
+O=C(Nc1ccc(c(c1)Cl)Cl)N(OC)C,1.5535862897598025
+O=C(Nc1ccc(c(c1)Cl)Cl)N(OC)C,1.5535862897598025
+p12(p3p1P23),1.62764065604
+OCCO,2.903462822628397
+OCCO,2.903462822628397
+OCCO,2.903462822628397
+OCCO,2.903462822628397
+OCCO,2.903462822628397
+O=C2N(c1cccc(c1)C(F)(F)F)CC(CCl)C2Cl,0.9862790352425929
+O=C(O)C(Oc2ccc(Oc1ncc(cc1Cl)C(F)(F)F)cc2)C,1.3033031468448197
+O=C(OCCC)NCCCN(C)C,2.0094403071956357
+O=C(C(Oc1ccc(cc1)Cl)n2ncnc2)C(C)(C)C,1.3964589497218496
+O=C(Oc1cc(c(c(c1)C)N(C)C)C)NC,1.8248988055393953
+O=C(Nc1cccc(c1)C(F)(F)F)N(C)C,1.3927881375796947
+O=C(NS(=O)(=O)C)c2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-],1.6949973903698967
+O=[N+]([O-])c1cc(cc(c1N(C(C)C)C(C)C)[N+](=O)[O-])C(F)(F)F,0.8029658803986525
+O=[N+]([O-])c1cc(cc(c1N(C(C)C)C(C)C)[N+](=O)[O-])C(F)(F)F,0.8029658803986525
+O=[N+]([O-])c1cc(cc(c1N(CCC)CCCl)[N+](=O)[O-])C(F)(F)F,1.005118371659894
+n1cnn(c1)CC2(OCCO2)c3ccc(cc3Cl)Cl,1.180909212942773
+O=C(OC)c2ccc(cc2(C1=NC(C(=O)N1)(C)C(C)C))C,1.7698577692703772
+O=C(ON=CC(C)(C)SC)NC,1.0820032602833531
+O=C(OC1COC1)c2ccccc2S(=O)(=O)NC(=O)Nc3nc(cc(n3)C)C,2.2835025940651805
+O=[N+]([O-])c1cc(cc(c1N(CCC)CC2CC2)[N+](=O)[O-])C(F)(F)F,1.0525541931349298
+O=C(Nc1ccccc1)Nc2cnns2,1.2914466640504612
+O=[N+]([O-])c1cc(cc(c1N(CC(=C)C)CC)[N+](=O)[O-])C(F)(F)F,1.0930703650572402
+N(OC)=C(c1ccc(cc1Cl)Cl)Cc2cnccc2,1.3903278437348439
+O=C(O)c1ccc(cc1(N))[N+](=O)[O-],2.7149279479674537
+O=C(O)COc1nc(F)c(c(N)c1Cl)Cl,1.600895463785851
+O=C2N(c1cc(cc(c1)Cl)Cl)C(=O)C3(C)(CC23(C)),1.7659699818451586
+O=C(O)c1ccccc1(N),2.84144188099341
+O=S(=O)(O)NC1CCCCC1,2.1585034788149953
+O=C1OC(C)CCCC(O)CCCCCc2cc(O)cc(O)c12,1.94387941506165
+O=C(Nc1ccc(cc1)Br)N(OC)C,1.6807057158605208
+O=C1OC(=NN1c2cc(OC(C)C)c(cc2Cl)Cl)C(C)(C)C,1.1952310278602214
+n1cnc(N)[nH]1,1.4705461722299074
+n1cnc(N)[nH]1,1.4705461722299074
+OCC(O)CO,3.0192850787161096
+O=C1NS(=O)(=O)c2ccccc12,2.201526614021889
+O=C(OC)C(=NOC)c1ccccc1COc2ccccc2C,1.982743394636063
+O=C(OC)C(=NOC)c1ccccc1COc2ccccc2C,1.982743394636063
+O=[N+]([O-])c1cc(cc(c1(NC(C)CC))[N+](=O)[O-])C(C)(C)C,1.452144114516353
+O=C(NC(C)C)N2C(=O)N(c1cc(cc(c1)Cl)Cl)C(=O)C2,1.6023273486011667
+n1c(nc(nc1NC(C)(C)C)SC)NCC,0.36999496801774534
+n1c(nc(nc1NC(C)C)Cl)NC(C)C,0.90205653590359
+NC(NNC(N)=S)=S,1.8687445967107694
+n1cn(nc1OP(OCC)(OCC)=S)c2ccccc2,0.11432168686949998
+O=P(OCC)(SC(C)CC)SC(C)CC,0.14373757977587429
+O=C1c2ccccc2(C(=O)N1SC(Cl)(Cl)Cl),1.4433348366950134
+O=C1c2ccccc2(C(=O)N1SC(Cl)(Cl)Cl),1.4433348366950134
+O=C1c2ccccc2(C(=O)N1SC(Cl)(Cl)Cl),1.4433348366950134
+n1c(nn(c1Cl)C(C)C)OP(OCC)(OCC)=S,-0.12272331051107434
+N#Cc1c(cccc1Cl)Cl,1.3764104473390226
+O=C(OC)N(OC)c1ccccc1COc2nn(cc2)c3ccc(cc3)Cl,1.4779947836481244
+O=C(Nc1ccc(cc1)Cl)N(C)C,1.6299982732516944
+n1c(OP(OC)(OC)=S)c(cc(c1Cl)Cl)Cl,0.15006127865471708
+O=C1c2ccccc2(N=NN1CSP(OC)(OC)=S),0.0807364476673007
+O=C1c2ccccc2(N=NN1CSP(OC)(OC)=S),0.0807364476673007
+O=C1c2ccccc2(N=NN1CSP(OC)(OC)=S),0.0807364476673007
+O=C(Nc1nc(nc(n1)C)OC)NS(=O)(=O)c2ccccc2Cl,1.595435819244789
+n1c(OCC)cc(nc1CC)OP(OC)(OC)=S,0.23222924625497285
+N1C(NCC1)=S,1.5811413049982836
+N1C(NCC1)=S,1.5811413049982836
+N1C(NCC1)=S,1.5811413049982836
+O=[N+]([O-])c1cc(N)ccc1(N),1.777480174252567
+O=[N+]([O-])c1cc(c(N)c(c1N(CCC)CCC)[N+](=O)[O-])C(F)(F)F,1.1506548771549774
+O=C(O)CCl,1.9410949376037454
+O=C2N(c1nnc(C(C)(C)C)s1)C(O)CN2C,1.1978039121931534
+n1ccn(c1)CC(OCC=C)c2ccc(cc2Cl)Cl,1.4107717775397413
+n1ccn(c1)CC(OCC=C)c2ccc(cc2Cl)Cl,1.4107717775397413
+N#CC(c1ccc(cc1)Cl)c2c(ccc(c2Cl)N3N=CC(=O)NC3(=O))Cl,1.209274199280057
+N#CC(c1ccc(cc1)Cl)c2c(ccc(c2Cl)N3N=CC(=O)NC3(=O))Cl,1.209274199280057
+O=[N+]([O-])c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl,1.0167937668763825
+O=[N+]([O-])c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl,1.0167937668763825
+O=C(Oc1ccccc1(OC(C)C))NC,1.7663860537135974
+Oc1ccc(N)cc1,1.942533622548386
+OC(O)C(Cl)(Cl)Cl,1.7001974691846808
+O=P(O)(O)CCCl,2.081485305354318
+O=P(O)(O)CCCl,2.081485305354318
+O=P(O)(O)CCCl,2.081485305354318
+NC1CCCCC1,1.7079951918964997
+NC1CCCCC1,1.7079951918964997
+n1c(OP(OCC)(OCC)=S)cc(nc1C(C)C)C,0.20097658511545907
+n1c(OP(OCC)(OCC)=S)cc(nc1C(C)C)C,0.20097658511545907
+O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1,0.9924007819887141
+O=C(Oc2cccc1c2(OC(C)(C)C1))NC,1.5129940751485924
+O=C(O)C(=C)C,2.082996084141805
+O(c1ccc2NC(C=C(c2(c1))C)(C)C)CC,1.2701703594349172
+O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1,2.8468048883661106
+O=[N+]([O-])c2ccc(Oc1ccc(cc1Cl)C(F)(F)F)cc2(OCC),0.9737198133058321
+O=[N+]([O-])c2ccc(Oc1ccc(cc1Cl)C(F)(F)F)cc2(OCC),0.9737198133058321
+O=C(OC)Nc1nc2ccccc2([nH]1),1.7391194649244008
+O=C(OC(C(=O)OCC)C)c2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-],1.5865543691233506
+O=C(OC(C(=O)OCC)C)c2cc(Oc1cc(ccc1Cl)C(F)(F)F)ccc2[N+](=O)[O-],1.5865543691233506
+O=C(O)CNCP(=O)(O)O,2.385507210670969
+O=C(O)CNCP(=O)(O)O,2.385507210670969
+O=C(O)C=CC(=O)O,2.367991508021187
+O=C1C(=NN=C(N1(N))SC)C(C)(C)C,0.9841596686708064
+Nc1ccc(cc1)Cl,1.7047455834200684
+Nc1ccc(cc1)Cl,1.7047455834200684
+O=C(OCC)c1cn2nc(OP(OCC)(OCC)=S)cc2(nc1C),0.33880485788342957
+O=C(Nc1nc(nc(n1)C)OC)NS(=O)(=O)c2ccccc2(OCCCl),1.5606171059736684
+n1c(nc(nc1NC(C)C)Cl)NCC,0.9943639102343838
+O=C(OC)c1ccccc1S(=O)(=O)NC(=O)N(c2nc(nc(n2)C)OC)C,1.903493730299466
+O=C(OCC(=O)OCC)c2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-],1.6873174571181044
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+O=C2Sc1nc3ccc(cc3(nc1S2))C,1.0729720353393695
+Oc1ccc(cc1)C(O)CN,2.124822880880255
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+O=C(O)C(C)(Cl)Cl,1.9070576714629266
+O=C(O)C(C)(Cl)Cl,1.9070576714629266
+O=C(N)c1nccnc1,1.4965468361785728
+Oc1ccccc1,1.8566727893420514
+C#CC(O)(C)CC,1.6843645916635812
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+O=C1OC(C(O)=C1(O))C(O)CO,2.614572643040422
+O=C(O)c2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-],2.089793858137977
+O=C(O)c2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-],2.089793858137977
+N=C(N)NC(=N)NCCc1ccccc1,1.885543532690742
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+O=C(OC)c1ccccc1(C(=O)OC),2.342411727276782
+O=C(OC)c1ccc(cc1)C(=O)OC,2.342411727276782
+N#CBr,1.4888673193440882
+N#CCl,1.465418981668372
+O=C(OCC)CN(C(=O)CCl)c1c(cccc1CC)CC,2.091330573800676
+O=C(N(CC(C)C)CC(C)C)SCC,1.4967585616132189
+N#CC(c1ccc(cc1)Cl)(Cn2ncnc2)CCCC,1.2246756429721297
+C1(N(C)CN(C)CS1)(=S),1.1518709352726273
+O(c1cc(c(OC)cc1Cl)Cl)C,1.375032149761253
+c1ccc(cc1)C(C)C,1.6532285545797925
+c1ccc(cc1)C(C)C,1.6532285545797925
+O=C(N(c1c(cccc1CC)CC)COC)CCl,1.8854296171455152
+O=C(N(c1c(cccc1CC)CC)COC)CCl,1.8854296171455152
+O=C(N(c1c(cccc1CC)C)COCC)CCl,1.8085996171455154
+O(c1ccc(cc1)C=CC)C,1.7028281692898386
+C[N+](C)(C)CCCl,1.2259019337620605
+C=CCl,1.6860240772841473
+c1ccc(cc1)c2cccc(c2)Cl,1.5386803642709832
+O=C1N(C(=O)C2CC=CCC12)SC(Cl)(Cl)Cl,1.2550037344516178
+O(Cc1ccccc1C)C3CC2(OC3(C)(CC2))C(C)C,1.4151121429470166
+C13(C4(C2(C5(C(C1(C2(Cl)Cl)Cl)(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl),-0.7873949428753124
+C(=C(I)I)(I)I,1.3011332141964478
+O=C(OCC)C=C,2.023438360171322
+O=C(C=C(c1ccc(cc1)Cl)c2ccc(OC)c(OC)c2)N3CCOCC3,1.6396422285812033
+N#CC(OC(=O)C1C(C(C(Br)(Br)Br)Br)C1(C)(C))c3cccc(Oc2ccccc2)c3,1.1492959112304812
+O(c1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)C,0.9781777259756622
+O=[As]([O-])([O-])[O-],0.1978674192448337
+O=C(N(CC)CC)SCc1ccc(cc1)Cl,1.4778278677102263
+FC(F)(Cl)Cl,1.4067364173539914
+O=C(OCc2cccc(Oc1ccccc1)c2)C3C(C=C(C)C)C3(C)(C),1.7944492625670785
+N#CC(OC(=O)C1C(C=C(Br)Br)C1(C)(C))c3cccc(Oc2ccccc2)c3,1.4713989444891291
+c1ccc(cc1)[Sn](c2ccccc2)c3ccccc3,0.5932667953761924
+O=C(OCC(CC)CCCC)CCCCC(=O)OCC(CC)CCCC,2.6608092521217874
+O=C(OC(C)C)C=C(C=CCC(C)CCCC(OC)(C)C)C,1.8493404137415743
+C(Cl)Cl,1.614125351081008
+C(Cl)Cl,1.614125351081008
+C(=CCl)CCl,1.5779358341000804
+C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-0.6500638533051554
+C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-0.6500638533051554
+O1C2C1C(C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-0.5032831538886917
+O1C2C1C(C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-0.5032831538886917
+C1=CC2CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,-0.8014256532718234
+Fc1ccc(cc1)[Si](c2ccc(F)cc2)(C)Cn3ncnc3,0.05234403942142485
+C=C(Cl)Cl,1.5947078431431772
+O=C(OCc2cccc(Oc1ccccc1)c2)C3C(C=C(Cl)Cl)C3(C)(C),1.5822126744842806
+n1c(cccc1Cl)C(Cl)(Cl)Cl,1.1737044620440518
+O=C(OC)C=C(OP(=O)(OC)OC)C,1.007085526303095
+O=C1N(OCC1(C)C)Cc2ccccc2Cl,1.7609382268955909
+O=P(OC=C(Cl)Cl)(OC)OC,0.6155840007772235
+O=P(OC=C(Cl)Cl)(OC)OC,0.6155840007772235
+O=C(OCC)CC(C(=O)OCC)SP(OC)(OC)=S,0.9066996321670487
+O=C(OCC)CC(C(=O)OCC)SP(OC)(OC)=S,0.9066996321670487
+O=C5OC(CC)CCCC(OC1OC(C)C(N(C)C)CC1)C(C(=O)C6CC4C(CCC3CC(OC2CC(C)C(OC)C(OC)C2(OC))CC34)C6(C5))C,1.1559823139498966
+C=Cc1ccccc1,1.772399095429878
+C=Cc1ccccc1,1.772399095429878
+C=Cc1ccccc1,1.772399095429878
+c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl,0.6387717794052995
+c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl,0.6387717794052995
+O=C(OCc1ccccc1)c2ccccc2(C(=O)OCCCC),2.414306396553366
+O=C(OC)C(N(C(=O)Cc1ccccc1)c2c(cccc2C)C)C,2.107875118977033
+O(CC)P(OCC)(=S)SCCSCC,-0.1918641790233555
+O(CC)P(OCC)(=S)SCCSCC,-0.1918641790233555
+O(CC)P(OCC)(=S)SCCSCC,-0.1918641790233555
+O=P(OC)(OC)OC(C(Cl)(Cl)Br)Br,0.3986171997612228
+N#CC(OC(=O)C(c1ccc(OC(F)F)cc1)C(C)C)c3cccc(Oc2ccccc2)c3,1.4234894076456297
+O(CC)P(CC)(=S)Sc1ccccc1,1.6015072072352035
+O(CC)P(CC)(=S)Sc1ccccc1,1.6015072072352035
+O=C(OCCCC)c1ccccc1(C(=O)OCCCC),2.462130934397867
+c1ccc(cc1)c2ccccc2,1.6970070805666762
+c1ccc3c(c1)N(c2ccccc2S3)CC(N(C)C)C,0.8637985696593526
+C(Cl)(Cl)Br,1.5118004519064614
+O=C(OC)c1c(c(c(C(=O)OC)c(c1Cl)Cl)Cl)Cl,1.8409311860340387
+O=C(OC)c1c(c(c(C(=O)OC)c(c1Cl)Cl)Cl)Cl,1.8409311860340387
+O(CC)P(OCC)(=S)SCSC(C)(C)C,-0.496497878192302
+O(CC)P(OCC)(=S)SCSC(C)(C)C,-0.496497878192302
+O(CC)P(OCC)(=S)SCSC(C)(C)C,-0.496497878192302
+O=C(N(c1c(cccc1CC)C)C(C)COC)CCl,1.816132455210889
+O=C(OCCC)c1ncc(cc1)C(=O)OCCC,2.2783835746778593
+N#CC(OC(=O)C1C(C=C(C(F)(F)F)Cl)C1(C)(C))c3cccc(Oc2ccccc2)c3,1.2436409281338006
+O=C(c1c(nc(c(C(=O)SC)c1CC(C)C)C(F)(F)F)C(F)F)SC,1.0632083406300306
+O=C(N(c1ccccc1)C(C)C)CCl,1.596680105748195
+O=S(=O)(Oc1ccc(cc1)Cl)c2ccc(cc2)Cl,1.9830624619187929
+N#CC(OC(=O)C(c1ccc(cc1)Cl)C(C)C)c3cccc(Oc2ccccc2)c3,1.5416410700013992
+C(Cl)(Br)Br,1.5086667290311035
+O=C(OC)C(N(C(=O)COC)c1c(cccc1C)C)C,2.1968468538985206
+C(C(Cl)Cl)(Cl)Cl,1.3739571152073093
+O=C(N(C(C)C)C(C)C)SCC(=C(Cl)Cl)Cl,1.122889930781139
+C13(C4(C2(C5(C(C1(C2(Cl)Cl)Cl)(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,-0.7791647642849446
+c1ccc(cc1)Cl,1.6282019928059854
+O=C(OCC(CC)CCCC)c1ccccc1(C(=O)OCC(CC)CCCC),2.403534177868175
+O=C(OCC)c1ccccc1(C(=O)OCC),2.2733983268012463
+O(CC)P(OCC)(=S)SCSc1ccc(cc1)Cl,-0.3218622528887096
+O(c1ccccc1c2ccccc2)CC3OC3,1.8106478365485956
+N#CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)(C))c3ccc(F)c(Oc2ccccc2)c3,1.3459883277560207
+N#CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)(C))c3ccc(F)c(Oc2ccccc2)c3,1.3459883277560207
+N#CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)(C))c3ccc(F)c(Oc2ccccc2)c3,1.3459883277560207
+N#CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)(C))c3ccc(F)c(Oc2ccccc2)c3,1.3459883277560207
+O=C1CC(CC(=O)C1C(=NOCC)CCC)CC(C)SCC,1.3546961083056228
+N#Cc1c(c(C#N)c(c(c1Cl)Cl)Cl)Cl,0.9803607015994171
+c1cc(ccc1Cl)Cl,1.492089659274106
+O1C2C1C3C4C2C5C3C6(C4(C(C5(C6(Cl)Cl)Cl)Cl)Cl)Cl,0.05919590406291436
+O=P(SCCCC)(SCCCC)SCCCC,0.2123169161442875
+O1C2C1C3CC2C4C3C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl,-0.7215535648191633
+O1C2C1C3CC2C4C3C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl,-0.7215535648191633
+O1C2C1C3CC2C4C3C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl,-0.7215535648191633
+O1C2C1C3CC2C4C3C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl,-0.7215535648191633
+O=C(OCc2cccc(c1ccccc1)c2C)C3C(C=C(C(F)(F)F)Cl)C3(C)(C),1.328987611947508
+O=C(OCc2cccc(c1ccccc1)c2C)C3C(C=C(C(F)(F)F)Cl)C3(C)(C),1.328987611947508
+O=C(OCc2cccc(c1ccccc1)c2C)C3C(C=C(C(F)(F)F)Cl)C3(C)(C),1.328987611947508
+O=P(OC(=CCl)c1cc(c(cc1Cl)Cl)Cl)(OC)OC,0.7915139498200855
+O=P(OC(=CCl)c1cc(c(cc1Cl)Cl)Cl)(OC)OC,0.7915139498200855
+O=C1CCCCC1,1.9331555359734545
author	Christoph Helma <helma@in-silico.ch>	2018-07-12 15:38:32 +0200
committer	Christoph Helma <helma@in-silico.ch>	2018-07-12 15:38:32 +0200
commit	ff213b3e0c2f7057f52cc55ee0597434aeff43d2 (patch)
tree	5a86630ed6ef8f8ad3a9110e8fe285e9f7ae661c