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authormguetlein <martin.guetlein@gmail.com>2014-10-27 15:48:01 +0100
committermguetlein <martin.guetlein@gmail.com>2014-10-27 15:48:01 +0100
commit36ea2f865014a761be9fe74719f4c88dbaffeb81 (patch)
treebaf3f9799cf0d3b3896699845bdd2548eadd27a5
parent9892566a309ac99c21adad9fee5a2e625d8d4042 (diff)
inital commit more documentation will be added
-rw-r--r--nch/.gitignore1
-rwxr-xr-xnch/02_decode_inchi.rb54
-rwxr-xr-xnch/03_validate_compounds.rb49
-rwxr-xr-xnch/04_get_feature_names.rb45
-rwxr-xr-xnch/05_compute_features.rb33
-rwxr-xr-xnch/06_compare_features.rb150
-rwxr-xr-xnch/07_validate.rb52
-rw-r--r--nch/Gemfile3
-rw-r--r--nch/Gemfile.lock53
-rw-r--r--nch/README.md8
-rw-r--r--nch/VERSION1
-rw-r--r--nch/config.rb95
-rw-r--r--nch/data/01/LOAEL-mg_endpoint_enc.csv563
-rw-r--r--nch/data/01/LOAEL-mol_endpoint_enc.csv563
-rw-r--r--nch/data/01/LOAEL-mol_orig-features_enc.csv440
-rw-r--r--nch/data/01/MOU_complete_enc.csv403
-rw-r--r--nch/data/01/MOU_endpoint_enc.csv363
-rw-r--r--nch/data/01/MOU_orig-features_enc.csv402
-rw-r--r--nch/data/01/MOU_test_enc.csv41
-rw-r--r--nch/data/02/LOAEL-mg_endpoint.csv563
-rw-r--r--nch/data/02/LOAEL-mol_endpoint.csv563
-rw-r--r--nch/data/02/LOAEL-mol_orig-features.csv440
-rw-r--r--nch/data/02/MOU_complete.csv403
-rw-r--r--nch/data/02/MOU_endpoint.csv363
-rw-r--r--nch/data/02/MOU_orig-features.csv402
-rw-r--r--nch/data/02/MOU_test.csv41
-rw-r--r--nch/data/03/LOAEL-mol_uniq.csv440
-rw-r--r--nch/data/03/MOU_uniq.csv402
-rw-r--r--nch/data/04/LOAEL-mol.feature_names1
-rw-r--r--nch/data/04/MOU.feature_names1
-rw-r--r--nch/data/05/LOAEL-mol_new-features.csv440
-rw-r--r--nch/data/05/MOU_new-features.csv402
-rw-r--r--nch/nch.gemspec26
33 files changed, 7806 insertions, 0 deletions
diff --git a/nch/.gitignore b/nch/.gitignore
new file mode 100644
index 0000000..b25c15b
--- /dev/null
+++ b/nch/.gitignore
@@ -0,0 +1 @@
+*~
diff --git a/nch/02_decode_inchi.rb b/nch/02_decode_inchi.rb
new file mode 100755
index 0000000..f04f8c3
--- /dev/null
+++ b/nch/02_decode_inchi.rb
@@ -0,0 +1,54 @@
+#!/usr/bin/env ruby
+
+require "csv"
+require "uri"
+
+require "./config.rb"
+
+DATA.each do |d|
+ $stderr.puts "\ndataset name #{d}"
+
+ @inchis = []
+
+ ["orig-features","endpoint","complete","test"].each do |mode|
+
+ next unless File.exist?("data/01/#{d}_#{mode}_enc.csv")
+
+# csv_string = CSV.generate({:force_quotes=>true}) do |csv|
+ csv_string = CSV.generate() do |csv|
+
+ first = true
+ skip_lipinksi = false
+ CSV.foreach("data/01/#{d}_#{mode}_enc.csv") do |row|
+ if (first)
+ first = false
+ if row[-1]=="LipinksiFailures"
+ $stderr.puts "Skipping col LipinksiFailures from #{mode}"
+ skip_lipinksi=true
+ end
+ if row[-1]=="LOAEL_log_mmol_kg_bw_day"
+ $stderr.puts "rename mmol to mol (LOAEL_log_mmol_kg_bw_day to LOAEL_log_mol_kg_bw_day)"
+ row[-1] = "LOAEL_log_mol_kg_bw_day"
+ end
+ raise row.inspect unless row[0]=="SMILES"
+ csv << ["InChI"]+row[1..(skip_lipinksi ? -2 : -1)]
+ else
+ inchi = URI.unescape(row[0])
+ csv << [inchi]+row[1..(skip_lipinksi ? -2 : -1)]
+ end
+ end
+ end
+
+ header = csv_string.split("\n")[0]
+ content = csv_string.split("\n")[1..-1]
+ content.sort!
+ csv_string = header+"\n"+content.join("\n")
+
+# dest = (mode=="features" ? "orig-features-quotes" : mode)
+# dest = (mode=="features" ? "orig-features" : mode)
+ File.open("data/02/#{d}_#{mode}.csv","w").puts csv_string
+ $stderr.puts "written to data/02/#{d}_#{mode}.csv"
+ end
+
+end
+
diff --git a/nch/03_validate_compounds.rb b/nch/03_validate_compounds.rb
new file mode 100755
index 0000000..1ddb719
--- /dev/null
+++ b/nch/03_validate_compounds.rb
@@ -0,0 +1,49 @@
+#!/usr/bin/env ruby
+
+require "csv"
+require "uri"
+
+require "./config.rb"
+
+DATA.each do |d|
+ puts "\ndataset name #{d}"
+
+ next if d=="LOAEL-mg"
+
+ @inchis = []
+
+ all_compounds = (d=="LOAEL-mol" ? "endpoint" : "complete")
+ [all_compounds,"orig-features"].each do |mode|
+
+ csv_string = CSV.generate({:force_quotes=>true}) do |csv|
+ first = true
+ CSV.foreach("data/02/#{d}_#{mode}.csv") do |row|
+ if (first)
+ first = false
+ else
+ inchi = URI.unescape(row[0])
+ if mode==all_compounds
+ @inchis << inchi
+ else
+ raise "features-set inchi not found in complete-set #{inchi}" unless @inchis.first==inchi
+ @inchis.delete(inchi)
+ end
+ end
+ end
+ end
+ if mode==all_compounds
+ puts @inchis.size.to_s+" compounds in complete-set"
+ @inchis.uniq!
+ File.open("data/03/#{d}_uniq.csv","w").puts "\""+(["InChI"]+@inchis).join("\"\n\"")+"\""
+ puts @inchis.size.to_s+" uniq compounds in complete-set (written to data/03/#{d}_uniq.csv)"
+ else
+ raise "complete-set inchis not found in features-set #{@inchis.inspect}" unless @inchis.size==0
+ puts "inchis in features-set uniq and all included in complete-set"
+ end
+
+ end
+
+ puts ""
+
+end
+
diff --git a/nch/04_get_feature_names.rb b/nch/04_get_feature_names.rb
new file mode 100755
index 0000000..b22f68b
--- /dev/null
+++ b/nch/04_get_feature_names.rb
@@ -0,0 +1,45 @@
+#!/usr/bin/env ruby
+
+require "csv"
+require "uri"
+
+require "./config.rb"
+
+require "bundler"
+Bundler.require
+
+feature_names = OpenTox::RestClientWrapper.get("http://localhost:8081/algorithm/descriptor/physchem/list_values").split("\n")
+puts "derived #{feature_names.size} features from algorithm service"
+
+DATA.each do |d|
+ $stderr.puts "\ndataset name #{d}"
+
+ next if d=="LOAEL-mg"
+
+ orig_features = nil
+ CSV.foreach("data/02/#{d}_orig-features.csv") do |row|
+ raise "first column is not InChI: #{row}" unless row[0]=="InChI"
+ orig_features = row[1..-1]
+ break
+ end
+ #puts orig_features.inspect
+ #puts "->"
+
+ matches = []
+ orig_features.each do |f|
+ m = []
+ feature_names.each do |n|
+ m << n if n=~/#{f}$/
+ end
+ raise "could not match #{f}: #{m.inspect}" unless m.size==1
+ matches += m
+ end
+ #matches.sort!
+ # puts matches.inspect
+ # puts ""
+
+ File.open("data/04/#{d}.feature_names","w").puts matches.join(",")
+ $stderr.puts "written #{matches.size} features to data/04/#{d}.feature_names"
+end
+
+
diff --git a/nch/05_compute_features.rb b/nch/05_compute_features.rb
new file mode 100755
index 0000000..1677217
--- /dev/null
+++ b/nch/05_compute_features.rb
@@ -0,0 +1,33 @@
+#!/usr/bin/env ruby
+
+require "./config.rb"
+
+require "bundler"
+Bundler.require
+
+DATA.each do |d|
+ $stderr.puts "\ndataset name #{d}"
+
+ next if d=="LOAEL-mg"
+
+ f = new_feature_dataset_uri(d)
+ puts "Feature dataset: "+f
+
+# dataset = OpenTox::Dataset.new
+# dataset.upload File.join("data/03/#{d}_uniq.csv")
+# puts "Dataset: "+dataset.uri
+# info(dataset)
+#
+# feature_names = File.open("data/04/#{d}.feature_names","r").read.chomp.split(",")
+# puts "Features: "+feature_names.inspect
+#
+# puts feature_dataset_uri = wait_for_task(OpenTox::RestClientWrapper.post("http://localhost:8081/algorithm/descriptor/physchem",{:dataset_uri => dataset.uri, :descriptors => feature_names}))
+# puts "Feature dataset: "+feature_dataset_uri
+# info(OpenTox::Dataset.new(feature_dataset_uri))
+
+ csv_string = OpenTox::Dataset.new(f).to_csv(true)
+ File.open("data/05/#{d}_new-features.csv","w").puts csv_string
+ puts "Feature dataset written to data/05/#{d}_new-features.csv"
+ puts ""
+
+end
diff --git a/nch/06_compare_features.rb b/nch/06_compare_features.rb
new file mode 100755
index 0000000..0dc4cf2
--- /dev/null
+++ b/nch/06_compare_features.rb
@@ -0,0 +1,150 @@
+#!/usr/bin/env ruby
+
+require "csv"
+require "uri"
+
+require "./config.rb"
+
+unless ARGV.size==3 and (DATA-["LOAEL-mg"]).include?(ARGV[0]) and ARGV[1]=~/features|compounds/
+ $stderr.puts "\nfirst-param: dataset-name from "+(DATA-["LOAEL-mg"]).inspect
+ $stderr.puts "second-param: features|compounds"
+ $stderr.puts "third-param: <num>"
+ $stderr.puts ""
+ $stderr.puts "second param specifies if features or compounds that differ should be printed"
+ $stderr.puts "third param specifies num features/compounds that are printed\n\n"
+ abort
+end
+
+d = ARGV[0]
+transposed = (ARGV[1]=~/features/)
+num_print = ARGV[2].to_i
+
+file_feat = "data/05/#{d}_new-features.csv"
+file_orig = "data/02/#{d}_orig-features.csv"
+puts "comparing #{file_feat} and #{file_orig}"
+
+@inchis = []
+
+feat = []
+CSV.foreach(file_feat) do |row|
+ feat << row
+end
+
+orig = []
+# CSV.foreach("data/#{d}_orig-features-quotes.csv") do |row|
+CSV.foreach(file_orig) do |row|
+#CSV.foreach("data/#{d}_noarom-features.csv") do |row|
+ orig << row
+end
+
+match = 0
+total = 0
+orig_nil = 0
+new_nil = 0
+orig_0 = 0
+new_0 = 0
+diff = 0
+epsilon_ratio = 0.1
+
+dev = []
+
+raise if feat.size!=orig.size
+(0..feat.size-1).each do |r|
+
+ dev << feat[r] if (r==0)
+
+ raise "num columns in row #{r} differ, #{feat[r].size} != #{orig[r].size}" if feat[r].size!=orig[r].size
+ raise "inchis differ #{feat[r][0]} != #{orig[r][0]}" if feat[r][0]!=orig[r][0]
+ if r>0
+ dev_per_compound = [feat[r][0]]
+ (1..feat[r].size-1).each do |c|
+ total += 1
+ f_missing = feat[r][c]==nil || feat[r][c].to_s.size==0
+ o_missing = orig[r][c]==nil || orig[r][c].to_s.size==0
+ if (f_missing != o_missing)
+ # $stderr.puts "one value for #{feat[0][c]}/#{orig[0][c]} is missing, new features: #{feat[r][c]} != orig features: #{orig[r][c]}, inchi: #{orig[r][0]}"
+ if f_missing
+ dev_ratio = 10
+ new_nil+=1
+ else
+ dev_ratio = 20
+ orig_nil+=1
+ end
+ else
+ f = feat[r][c].to_f
+ o = orig[r][c].to_f
+ if ((f==0.0 and o!=0.0) or (f!=0.0 and o==0.0))
+ if (f==0.0 and o!=0.0)
+ dev_ratio = 11
+ new_0+=1
+ else
+ dev_ratio = 21
+ orig_0+=1
+ end
+ else
+ dev_ratio = 1 - [f.abs,o.abs].min/[f.abs,o.abs].max
+ if (f!=o && dev_ratio > epsilon_ratio)
+ # $stderr.puts "deviation to high for #{feat[0][c]}/#{orig[0][c]}, new features: #{feat[r][c]} != orig features: #{orig[r][c]}, inchi: #{orig[r][0]}, deviation #{dev_ratio}"
+ diff += 1
+ else
+ dev_ratio = 0
+ match += 1
+ end
+ end
+ end
+ dev_per_compound << dev_ratio
+ end
+ # puts dev_per_compound.inspect
+ dev << dev_per_compound
+ end
+end
+
+puts "matching values #{match}/#{total} #{(match/total.to_f*100.0).round}%"
+puts "no matches:"
+puts "#{orig_nil} orig-nil"
+puts "#{new_nil} new-nil"
+puts "#{orig_0} orig-0"
+puts "#{new_0} new-0"
+puts "#{diff} delta > #{epsilon_ratio*100}%"
+puts ""
+
+class Array
+ def max1_sum
+ inject(0.0) { |result, el| result + [1,el].min }
+ end
+
+ def abs_mean
+ max1_sum / size
+ end
+end
+
+dev = dev.transpose if transposed
+
+puts ""
+dev.shift
+dev.sort!{ |b,a| a[1..-1].abs_mean <=> b[1..-1].abs_mean }
+puts "top #{num_print} diffing #{transposed ? "features" : "compounds"} (numbers is diff between values in percent): "
+num_print.times do |i|
+ d = dev[i].collect do |x|
+ unless x.is_a?(Numeric)
+ x
+ else
+ if x==20
+ "orig-nil"
+ elsif x==10
+ "new-nil"
+ elsif x==21
+ "orig-0"
+ elsif x==11
+ "new-0"
+ else
+ (x*100).round
+ end
+ end
+ end
+ puts d.inspect
+end
+
+
+
+
diff --git a/nch/07_validate.rb b/nch/07_validate.rb
new file mode 100755
index 0000000..4641983
--- /dev/null
+++ b/nch/07_validate.rb
@@ -0,0 +1,52 @@
+#!/usr/bin/env ruby
+
+require "./config.rb"
+
+require "bundler"
+Bundler.require
+
+DATA.each do |d|
+ puts ""
+ puts d
+
+ dataset_uri = dataset_uri(d)
+ prediction_feature = prediction_feature(d)
+ test_dataset_uri = test_dataset_uri(d) if d=="MOU"
+
+ [ new_feature_dataset_uri(d), orig_feature_dataset_uri(d) ].each do |feature_dataset_uri|
+ puts "\nvalidating with features #{feature_dataset_uri}"
+
+ params = { :dataset_uri => dataset_uri,
+ :algorithm_uri => File.join($algorithm[:uri],"lazar"),
+ :algorithm_params => "feature_dataset_uri=#{feature_dataset_uri};min_sim=0.4;min_train_performance=0.1",
+ :prediction_feature => prediction_feature}
+ if (d=="LOAEL-mol" or d=="LOAEL-mg")
+ params[:loo] = "uniq"
+ cv_uri = wait_for_task(OpenTox::RestClientWrapper.post("http://localhost:8087/validation/crossvalidation/loo",params))
+ cv = OpenTox::Crossvalidation.find(cv_uri)
+ puts "Cross-Validation: "+cv.uri
+ r = OpenTox::CrossvalidationReport.create(cv.uri)
+ puts "Report: "+r.uri
+ elsif (d=="MOU")
+ params[:training_dataset_uri] = params.delete(:dataset_uri)
+ params[:test_dataset_uri] = test_dataset_uri
+ v = OpenTox::Validation.create_training_test_validation(params)
+ puts "Validation: "+v.uri
+ r = OpenTox::ValidationReport.create(v.uri)
+ puts "Report: "+r.uri
+
+# cv_uri = wait_for_task(OpenTox::RestClientWrapper.post("http://localhost:8087/validation/crossvalidation",params))
+# cv = OpenTox::Crossvalidation.find(cv_uri)
+# puts "Cross-Validation: "+cv.uri
+# r = OpenTox::CrossvalidationReport.create(cv.uri)
+# puts "Report: "+r.uri
+ else
+ raise "add routine"
+ end
+
+# :split_ratio => 0.925, # only required for training-test-split
+# :random_seed => 2}
+# v = OpenTox::Validation.create_training_test_split(p)
+ end
+end
+
diff --git a/nch/Gemfile b/nch/Gemfile
new file mode 100644
index 0000000..1c64141
--- /dev/null
+++ b/nch/Gemfile
@@ -0,0 +1,3 @@
+source 'http://rubygems.org'
+gemspec
+gem "opentox-client", :path => "../../opentox-client"
diff --git a/nch/Gemfile.lock b/nch/Gemfile.lock
new file mode 100644
index 0000000..0b9bad9
--- /dev/null
+++ b/nch/Gemfile.lock
@@ -0,0 +1,53 @@
+PATH
+ remote: .
+ specs:
+ opentox-nch (0.0.1)
+ opentox-client
+ rinruby
+
+PATH
+ remote: ../../opentox-client
+ specs:
+ opentox-client (1.0.0pre1)
+ bundler
+ open4
+ openbabel
+ rdf
+ rdf-raptor
+ rdf-turtle
+ rest-client
+
+GEM
+ remote: http://rubygems.org/
+ specs:
+ ebnf (0.3.6)
+ haml (~> 4.0)
+ rdf (~> 1.1)
+ sxp (~> 0.1, >= 0.1.3)
+ ffi (1.9.3)
+ haml (4.0.5)
+ tilt
+ mime-types (2.3)
+ netrc (0.7.7)
+ open4 (1.3.4)
+ openbabel (2.3.2.0)
+ rdf (1.1.5)
+ rdf-raptor (1.2.0)
+ ffi (>= 1.9.3)
+ rdf (>= 1.1.0)
+ rdf-turtle (1.1.4)
+ ebnf (~> 0.3, >= 0.3.6)
+ rdf (~> 1.1, >= 1.1.4)
+ rest-client (1.7.2)
+ mime-types (>= 1.16, < 3.0)
+ netrc (~> 0.7)
+ rinruby (2.0.3)
+ sxp (0.1.5)
+ tilt (2.0.1)
+
+PLATFORMS
+ ruby
+
+DEPENDENCIES
+ opentox-client!
+ opentox-nch!
diff --git a/nch/README.md b/nch/README.md
new file mode 100644
index 0000000..c64bbcb
--- /dev/null
+++ b/nch/README.md
@@ -0,0 +1,8 @@
+
+
+scripts
+-------------------------------------
+* results are stored in the data folder in the corresponding sub-folders: 01, 02, ...
+* config.rb defines which datasets to employ
+
+01_fetch - copies data from old repository \ No newline at end of file
diff --git a/nch/VERSION b/nch/VERSION
new file mode 100644
index 0000000..8acdd82
--- /dev/null
+++ b/nch/VERSION
@@ -0,0 +1 @@
+0.0.1
diff --git a/nch/config.rb b/nch/config.rb
new file mode 100644
index 0000000..3151c5a
--- /dev/null
+++ b/nch/config.rb
@@ -0,0 +1,95 @@
+
+DATA = ["LOAEL-mol", "LOAEL-mg","MOU"]
+
+def info(d)
+ puts d.uri
+ if d.is_a?(OpenTox::Dataset)
+ puts "#{d.compounds.size} compounds"
+ puts "#{d.features.size} features"
+# puts d.features.collect{|f| "#{f.title} : #{f[RDF::type]}"}.inspect
+ end
+end
+
+def plz_add(msg)
+ $stderr.puts "please add to config.rb: #{msg}"
+ abort
+end
+
+def dataset_uri(d)
+ case d
+ when "LOAEL-mol"
+ "http://localhost:8083/dataset/3da90c55-0388-42a0-8ada-978abe4a515c"
+ when "LOAEL-mg"
+ "http://localhost:8083/dataset/4f3b9de4-0494-4339-8ebd-e6c6c1984a23"
+ when "MOU"
+ "http://localhost:8083/dataset/f0af478a-51e6-41a5-adb2-d1a9bedf8981"
+ else
+ dataset = OpenTox::Dataset.new
+ dataset.upload File.join("data/02/#{d}_endpoint.csv")
+ info(dataset)
+ plz_add "dataset_uri #{dataset.uri} and prediction_feature #{dataset.features.first.uri}"
+ end
+end
+
+def prediction_feature(d)
+ case d
+ when "LOAEL-mol"
+ "http://localhost:8084/feature/2a74d78d-5b3d-438c-a1e5-6cfb16bd9354"
+ when "LOAEL-mg"
+ "http://localhost:8084/feature/ba5b0f78-36bc-4ac3-8020-9d8b2ca3bd13"
+ when "MOU"
+ "http://localhost:8084/feature/432f18c5-ff8f-4ff2-a1cc-cbda1c43cff9"
+ else
+ plz_add "prediction_feature by uploading dataset"
+ end
+end
+
+def test_dataset_uri(d)
+ if d=="MOU"
+ "http://localhost:8083/dataset/a5c39a5d-8747-495a-8d30-6ee9abdd5f3b"
+ else
+ pred_feat = prediction_feature(d)
+ dataset = OpenTox::Dataset.new
+ dataset.upload File.join("data/#{d}_test.csv")
+ info(dataset)
+ raise "uri of test dataset feature != prediction_feature" unless dataset.features.first.uri==pred_feat
+ plz_add "test_datsaet_uri #{dataset.uri}"
+ end
+end
+
+def new_feature_dataset_uri(d)
+ case d
+ when /LOAEL-mol|LOAEL-mg/
+ "http://localhost:8083/dataset/7de04de4-41ce-4528-97c2-fd92fbb4d0b8"
+ when "MOU"
+ "http://localhost:8083/dataset/8d324c7d-e6fe-4807-b2f8-e851750b959d"
+ else
+ u_dataset = OpenTox::Dataset.new
+ u_dataset.upload File.join("data/03/#{d}_uniq.csv")
+ puts "Unique Dataset: "+u_dataset.uri
+ info(u_dataset)
+ feature_names = File.open("data/04/#{d}.feature_names","r").read.chomp.split(",")
+ puts "Features: "+feature_names.inspect
+ new_feat_uri = wait_for_task(OpenTox::RestClientWrapper.post("http://localhost:8081/algorithm/descriptor/physchem",{:dataset_uri => u_dataset.uri, :descriptors => feature_names}))
+ f_dataset = OpenTox::Dataset.new new_feat_uri
+ info(f_dataset)
+ plz_add "feature_dataset_uri #{new_feat_uri}"
+ end
+end
+
+def orig_feature_dataset_uri(d)
+ case d
+ when /LOAEL-mol|LOAEL-mg/
+ "http://localhost:8083/dataset/e9016641-dddb-434f-bb05-63d80a37679a"
+ when "MOU"
+ "http://localhost:8083/dataset/cc651943-886c-4290-b346-41d1c951476a"
+ else
+ f = OpenTox::Dataset.new
+ f.upload File.join("data/02/#{d}_orig-features.csv")
+ info(f)
+ plz_add "orig_feature_dataset_uri #{f.uri}"
+ end
+end
+
+
+
diff --git a/nch/data/01/LOAEL-mg_endpoint_enc.csv b/nch/data/01/LOAEL-mg_endpoint_enc.csv
new file mode 100644
index 0000000..a6a1c2e
--- /dev/null
+++ b/nch/data/01/LOAEL-mg_endpoint_enc.csv
@@ -0,0 +1,563 @@
+SMILES,LOAEL_log_mg_kg_bw_day
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diff --git a/nch/data/01/LOAEL-mol_endpoint_enc.csv b/nch/data/01/LOAEL-mol_endpoint_enc.csv
new file mode 100644
index 0000000..216a618
--- /dev/null
+++ b/nch/data/01/LOAEL-mol_endpoint_enc.csv
@@ -0,0 +1,563 @@
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diff --git a/nch/data/01/LOAEL-mol_orig-features_enc.csv b/nch/data/01/LOAEL-mol_orig-features_enc.csv
new file mode 100644
index 0000000..39bda65
--- /dev/null
+++ b/nch/data/01/LOAEL-mol_orig-features_enc.csv
@@ -0,0 +1,440 @@
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diff --git a/nch/data/01/MOU_complete_enc.csv b/nch/data/01/MOU_complete_enc.csv
new file mode 100644
index 0000000..b3a9f84
--- /dev/null
+++ b/nch/data/01/MOU_complete_enc.csv
@@ -0,0 +1,403 @@
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diff --git a/nch/data/01/MOU_endpoint_enc.csv b/nch/data/01/MOU_endpoint_enc.csv
new file mode 100644
index 0000000..4203ac2
--- /dev/null
+++ b/nch/data/01/MOU_endpoint_enc.csv
@@ -0,0 +1,363 @@
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diff --git a/nch/data/01/MOU_orig-features_enc.csv b/nch/data/01/MOU_orig-features_enc.csv
new file mode 100644
index 0000000..156ed23
--- /dev/null
+++ b/nch/data/01/MOU_orig-features_enc.csv
@@ -0,0 +1,402 @@
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diff --git a/nch/data/01/MOU_test_enc.csv b/nch/data/01/MOU_test_enc.csv
new file mode 100644
index 0000000..e1c754e
--- /dev/null
+++ b/nch/data/01/MOU_test_enc.csv
@@ -0,0 +1,41 @@
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+InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,1.68445606426188
+InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,1.50661059283619
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,3.79204274140427
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+InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,3.21540199908708
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,2.52820085903487
+InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,1.60610193429979
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.529500670653898
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,5.48929076815622
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,4.64277837658966
+InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,3.00840956792019
diff --git a/nch/data/02/LOAEL-mg_endpoint.csv b/nch/data/02/LOAEL-mg_endpoint.csv
new file mode 100644
index 0000000..5dedd3f
--- /dev/null
+++ b/nch/data/02/LOAEL-mg_endpoint.csv
@@ -0,0 +1,563 @@
+InChI,LOAEL_log_mg_kg_bw_day
+"InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3",0.795880017344075
+"InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1",0.785329835010767
+"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",-0.154901959985743
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+"InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3",2.09691001300806
+"InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3",3.30102999566398
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+"InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)",2.69897000433602
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+"InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3",1.54406804435028
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+"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",1.39794000867204
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+"InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)",1.19312459835446
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+"InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)",1.39794000867204
+"InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2",-0.236572006437063
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+"InChI=1S/C8H11NO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,9H2,1-2H3",2.44090908206522
+"InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2",2.39794000867204
+"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",1.39794000867204
+"InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3",1.17609125905568
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+"InChI=1S/C8H18NO4PS2/c1-9-8(10)4-5-15-6-7-16-14(11,12-2)13-3/h4-7H2,1-3H3,(H,9,10)",-0.267606240177031
+"InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3",0.431363764158987
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+"InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3",-1.39794000867204
+"InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)",1.0
+"InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)",2.06069784035361
+"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",0.698970004336019
+"InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)",0.795880017344075
+"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",1.32221929473392
+"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",2.45484486000851
+"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",2.60205999132796
+"InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3",2.09691001300806
+"InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3",1.69897000433602
+"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3",3.17609125905568
+"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",2.55630250076729
+"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",0.778151250383644
+"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",0.795880017344075
+"InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",0.397940008672038
+"InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",0.795880017344075
+"InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)",1.23044892137827
+"InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",1.09691001300806
+"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3",0.0
+"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3",1.0
+"InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",2.09691001300806
+"InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",2.51982799377572
+"InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",2.66464197555613
+"InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3",-0.337242168318426
+"InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)",1.79588001734408
+"InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)",0.0969100130080564
+"InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3",1.79934054945358
+"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",0.698970004336019
+"InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3",2.25285303097989
+"InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)",1.69897000433602
+"InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)",1.60205999132796
+"InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3",1.09691001300806
+"InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3",0.301029995663981
+"InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3",1.17055505852121
+"InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)",0.778151250383644
+"InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3",0.954242509439325
+"InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3",1.39794000867204
+"InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)",2.83250891270624
+"InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3",-1.22184874961636
+"InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3",-1.30102999566398
+"InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3",0.301029995663981
+"InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3",0.301029995663981
+"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H",1.60205999132796
+"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H",1.69897000433602
+"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H",2.69897000433602
+"InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)",0.0606978403536116
+"InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2",0.462397997898956
+"InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)",0.939519252618618
+"InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3",1.49136169383427
+"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",2.15533603746506
+"InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)",0.954242509439325
+"InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2",2.0
+"InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)",1.47712125471966
+"InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)",1.30102999566398
+"InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)",1.88081359228079
+"InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)",2.0
+"InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)",0.602059991327962
+"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)",1.8750612633917
+"InChI=1S/CCl2F2/c2-1(3,4)5",2.17609125905568
+"InChI=1S/CCl3F/c2-1(3,4)5",2.54282542695918
+InChI=1S/3C6H5.Sn.H/c3*1-2-4-6-5-3-1;;/h3*1-5H;;,-0.522878745280338
+InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3,1.0
+InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3,1.0
+InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3,2.69897000433602
+InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,2.21748394421391
+InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3,1.0899051114394
+InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3,1.09691001300806
+InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H,2.39794000867204
+InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,0.602059991327962
+InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H,0.778151250383644
+InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H,1.0
+InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H,1.2380461031288
+InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H,1.30102999566398
+InChI=1S/C2H2Cl2/c1-2(3)4/h1H2,1.14612803567824
+InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H,2.03342375548695
+InChI=1S/C2I4/c3-1(4)2(5)6,1.69897000433602
+InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2,0.176091259055681
+InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,1.77815125038364
+InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9,2.09691001300806
+InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9,2.14612803567824
+InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,-0.537602002101044
+InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,2.95904139232109
+InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,0.737987326333431
+InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,1.06069784035361
+InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,1.07918124604762
+InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,1.17609125905568
+InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,1.12417805547468
+InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,2.47712125471966
+InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,2.07918124604762
+InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,0.602059991327962
+InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,0.662757831681574
+InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,0.672097857935718
+InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,0.698970004336019
+InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,0.903089986991944
+InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,1.0
+InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,0.397940008672038
+InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14,0.602059991327962
+InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,3.07371835034612
+InChI=1S/CBrN/c2-1-3,2.08635983067475
+InChI=1S/CClN/c2-1-3,1.84509804001426
+InChI=1S/CH2Cl2/c2-1-3/h1H2,1.69897000433602
+InChI=1S/CH2Cl2/c2-1-3/h1H2,1.72082058177034
+InChI=1S/CH2O/c1-2/h1H2,1.91381385238372
+InChI=1S/CHBr2Cl/c2-1(3)4/h1H,1.45484486000851
+InChI=1S/CHBrCl2/c2-1(3)4/h1H,2.11394335230684
+InChI=1S/CHCl3/c2-1(3)4/h1H,1.77815125038364
+InChI=1S/CHN/c1-2/h1H,1.49136169383427
+InChI=1S/P4/c1-2-3(1)4(1)2,3.16790781000148
diff --git a/nch/data/02/LOAEL-mol_endpoint.csv b/nch/data/02/LOAEL-mol_endpoint.csv
new file mode 100644
index 0000000..33c14d2
--- /dev/null
+++ b/nch/data/02/LOAEL-mol_endpoint.csv
@@ -0,0 +1,563 @@
+InChI,LOAEL_log_mol_kg_bw_day
+"InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3",4.34688225631145
+"InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1",4.3215481796762
+"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",5.89173094758972
+"InChI=1S/C10H10ClNO2/c1-7(13)12-9-4-2-8(3-5-9)10(14)6-11/h2-5H,6H2,1H3,(H,12,13)",2.12695072080225
+"InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3",3.1913034298761
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+"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",4.57165200886706
+"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",4.58938077582749
+"InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",4.6004830749906
+"InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",4.99842308366263
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+"InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",4.31655713179121
+"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3",4.54479494223028
+"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3",5.54479494223028
+"InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",3.2011773320931
+"InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",2.41523206875268
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+"InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)",3.6209530011803
+"InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)",5.2845529417803
+"InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3",3.33165612180841
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+"InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3",2.887676569122
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+"InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)",3.75647357868479
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+"InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3",5.28383935473594
+"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H",2.77313899543591
+"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H",3.77313899543591
+"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H",3.87004900844397
+"InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)",5.37945812670042
+"InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2",5.14711652367221
+"InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)",4.491054148917
+"InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3",3.78564431476757
+"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",3.0065048785187
+"InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)",4.41694364962485
+"InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2",3.47797354595327
+"InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)",3.86579667362138
+"InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)",3.45780196740732
+"InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)",4.03758556402413
+"InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)",3.30237197471763
+"InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)",4.70031198338967
+"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)",3.40639632281981
+"InChI=1S/CCl2F2/c2-1(3,4)5",2.90638355650622
+"InChI=1S/CCl3F/c2-1(3,4)5",2.59506047452425
+InChI=1S/3C6H5.Sn.H/c3*1-2-4-6-5-3-1;;/h3*1-5H;;,6.0669625480302
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+InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3,2.82212129862366
+InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3,4.52109130295968
+InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,3.0209838975238
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+InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H,2.79016633269067
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+InChI=1S/C2H2Cl2/c1-2(3)4/h1H2,3.84038967397096
+InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H,3.19149572716769
+InChI=1S/C2I4/c3-1(4)2(5)6,4.02664705683052
+InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2,5.17048924956396
+InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,3.20450009536782
+InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9,3.32418644119937
+InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9,3.37340446386955
+InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,5.99211484281248
+InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,2.03281793688456
+InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,4.20490259955842
+InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,4.30181261256647
+InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,4.32029601826049
+InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,4.64300653228067
+InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,4.20441460583146
+InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,2.690201870583
+InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,2.97219087736775
+InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,4.56054897737691
+InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,4.76466896003284
+InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,4.79154110643314
+InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,4.80088113268728
+InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,4.86157897304089
+InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,4.42543075349016
+InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,4.83761727241192
+InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14,4.82267631193248
+InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,2.09688233455707
+InChI=1S/CBrN/c2-1-3,2.9386238816801
+InChI=1S/CClN/c2-1-3,2.94356799915553
+InChI=1S/CH2Cl2/c2-1-3/h1H2,3.20825373509371
+InChI=1S/CH2Cl2/c2-1-3/h1H2,3.23010431252803
+InChI=1S/CH2O/c1-2/h1H2,2.56368333860036
+InChI=1S/CHBr2Cl/c2-1(3)4/h1H,3.86380195834146
+InChI=1S/CHBrCl2/c2-1(3)4/h1H,3.10044647372987
+InChI=1S/CHCl3/c2-1(3)4/h1H,3.29877173860401
+InChI=1S/CHN/c1-2/h1H,2.94040947259108
+InChI=1S/P4/c1-2-3(1)4(1)2,1.92514612424786
diff --git a/nch/data/02/LOAEL-mol_orig-features.csv b/nch/data/02/LOAEL-mol_orig-features.csv
new file mode 100644
index 0000000..c1538ca
--- /dev/null
+++ b/nch/data/02/LOAEL-mol_orig-features.csv
@@ -0,0 +1,440 @@
+InChI,khs.ssS,VC-5,ATSp2,Kier3,ATSc5,topoShape,SC-5,C2SP2,ATSp3,C1SP2,C2SP3,ATSp4,khs.dO,SPC-4,C1SP3,WPATH,MDEC-12,MDEC-33,ATSp5,SPC-5,MDEC-13,SPC-6,SCH-5,khs.dsN,PetitjeanNumber,SCH-6,MDEO-11,khs.sssN,SCH-7,MDEN-22,ECCEN,khs.sOH,MDEO-12,VCH-5,VP-0,VP-1,VCH-6,ATSm1,VP-2,khs.ssCH2,VCH-7,ATSm2,VP-3,TopoPSA,MDEC-22,SP-3,VP-4,MDEC-23,ATSm3,VP-5,khs.sCl,ATSm4,SP-4,VP-6,khs.ssO,ATSm5,geomShape,ATSc1,khs.aaCH,VPC-4,SP-5,VP-7,MDEO-22,ATSc2,VPC-5,SP-6,Kier1,SP-7,ATSc3,VC-3,VPC-6,fragC,khs.dssC,VC-4,SC-3,ATSp1,khs.dsssP,Kier2,ATSc4
+"InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3",0.0,0.0,15.0307598114014,,0.0,1.0,0.0,0.0,14.0874357223511,0.0,0.0,0.0,1.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,3.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,2.73203825950623,0.948683321475983,0.0,46.0090942382812,0.0,0.0,0.0,33.2377510070801,0.0,86.25,0.0,0.0,0.0,0.0,10.6468143463135,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1127.91345214844,0.0,0.0,0.0,0.0,0.0,-902.330749511719,0.0,0.0,5.0,0.0,338.374053955078,0.0,0.0,4.05000019073486,0.0,0.0,2.0,15.4143323898315,0.0,1.0,0.0
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diff --git a/nch/data/02/MOU_complete.csv b/nch/data/02/MOU_complete.csv
new file mode 100644
index 0000000..cff8581
--- /dev/null
+++ b/nch/data/02/MOU_complete.csv
@@ -0,0 +1,403 @@
+InChI,pTD50
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+"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",2.74658538531947
+"InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3",2.22988283214426
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+"InChI=1S/C26H34O6/c1-25(2,23(27)28)14-8-16-31-20-12-13-22(21(18-20)19-10-6-5-7-11-19)32-17-9-15-26(3,4)24(29)30/h5-7,10-13,18H,8-9,14-17H2,1-4H3,(H,27,28)(H,29,30)",3.90166406266331
+"InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3",7.11322861415348
+"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8",2.84535054022718
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+"InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2",2.96484504151802
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+"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",3.5215728016743
+"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3",2.30893363973199
+"InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2",3.21540199908708
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+"InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)",4.86009596769189
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+"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",3.93085967726244
+"InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)",3.87627599904289
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+"InChI=1S/C2H8N2/c1-2-4-3/h4H,2-3H2,1H3",3.96195907055685
+"InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3",5.72195805859604
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+"InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2",5.28258159466355
+"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",2.44680252505373
+"InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H",3.54782580368075
+"InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-38H,1-2H3",4.48976839527022
+"InChI=1S/C32H24N6O16S4/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42/h1-12,35-36,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",3.00993348882841
+"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3",5.08368445859624
+"InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50)",4.01300602661407
+"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)",5.0265651535451
+"InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3",6.01984202661224
+"InChI=1S/C3H10N2/c1-2-3-5-4/h5H,2-4H2,1H3",3.21195319253624
+"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2",3.92407193883709
+"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2",2.97332083918585
+"InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2",4.93895454506373
+"InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3",4.18050917929508
+"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2",5.22657751793726
+"InChI=1S/C3H5ClO/c1-3(4)2-5/h2-3H,1H3",3.85566422024964
+"InChI=1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)",5.84648346877404
+"InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3",2.61211209226382
+"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",3.63820962107382
+"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",1.80402533864703
+"InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2",3.32936293953916
+"InChI=1S/C3H7N3O3/c4-3(8)6(5-9)1-2-7/h7H,1-2H2,(H2,4,8)",5.21144465515147
+"InChI=1S/C3H7N5O3/c1-2-5-3(4)7(6-9)8(10)11/h2H2,1H3,(H2,4,5)",4.75383003497228
+"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",3.72195795084157
+"InChI=1S/C3H8N2/c1-2-3-5-4/h2,5H,1,3-4H2",3.32396396907111
+"InChI=1S/C3H8N2O/c1-2-5(4)3-6/h3H,2,4H2,1H3",4.49785977633234
+"InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3",2.6213155140584
+"InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3",5.73552638276279
+"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)",4.38902910595317
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+"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",3.36736744331748
+"InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2",4.03489391615874
+"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",3.59010571398137
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+"InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)",2.02115713967138
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+"InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3",3.78370741404715
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+"InChI=1S/C4H7NO2/c1-2-4(7)5-3-6/h2,6H,1,3H2,(H,5,7)",3.57988627183641
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+"InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3",2.21257860372047
+"InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3",2.52198036820133
+"InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2",3.28148075862389
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+"InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)",5.27553167642547
+"InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2",2.79737561195906
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+"InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3",4.69945062595733
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+"InChI=1S/C6H12N2/c1-3-5-8(7)6-4-2/h3-4H,1-2,5-7H2",3.57859662391723
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+"InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2",5.92866102750604
+"InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)",1.77131833050016
+"InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",3.35912571385084
+"InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)",2.4293052245432
+"InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3",1.83952656056366
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+"InChI=1S/C6H6ClN/c7-4-6-2-1-3-8-5-6/h1-3,5H,4H2",2.74591749883538
+"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",3.15392994585935
+"InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)",3.80841355140037
+"InChI=1S/C6H6N6O/c1-12(11-13)6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",3.98833888120076
+"InChI=1S/C6H6N6O/c1-12(11-13)6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",3.99551746582789
+"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",2.68964661103221
+"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",2.65443930280485
+"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2",2.3343969122031
+"InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",2.02697208745097
+"InChI=1S/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2",2.06417177437638
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+InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,2.61899950362926
+InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,3.00341516564675
+InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,4.64277837658966
+InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,4.06370056936913
+InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3,3.61520961709431
+InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,1.85261874854944
+InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,3.67269604104697
+InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,3.15193990200917
+InChI=1S/CH2Cl2/c2-1-3/h1H2,1.88767856365338
+InChI=1S/CH3NO2/c1-2(3)4/h1H3,2.1144421091265
+InChI=1S/CHBr2Cl/c2-1(3)4/h1H,3.17563130914399
+InChI=1S/CHBrCl2/c2-1(3)4/h1H,3.53586975041282
+InChI=1S/CHCl3/c2-1(3)4/h1H,3.03159659047834
diff --git a/nch/data/02/MOU_endpoint.csv b/nch/data/02/MOU_endpoint.csv
new file mode 100644
index 0000000..1fb1903
--- /dev/null
+++ b/nch/data/02/MOU_endpoint.csv
@@ -0,0 +1,363 @@
+InChI,pTD50
+"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",5.69864562180285
+"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",5.57545811948071
+"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",2.98969119009651
+"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",3.49989385559197
+"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2",3.39839017282028
+"InChI=1S/C10H12Cl2O2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-8H2",4.8785042472232
+"InChI=1S/C10H12N2O4/c1-3-16-10-5-4-8(11-7(2)13)6-9(10)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)",1.99463570723065
+"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3",3.45652342565506
+"InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3",3.11846604916836
+"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",1.9229625218783
+"InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3",4.00520542468643
+"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2",5.47582616360758
+"InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)",4.06116374883155
+"InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2",3.29248107738588
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+"InChI=1S/C10H9Cl7/c1-4-6(2,3)8(13)5(11)7(4,12)9(14,15)10(8,16)17/h5H,1H2,2-3H3",5.63028909694773
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+"InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3",3.96541789362382
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+"InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3",3.1346631965919
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+"InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)",4.46858840196758
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+"InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3",3.32620540777912
+"InChI=1S/C15H9NO4/c1-8-6-7-11-12(13(8)16(19)20)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,1H3",5.23377085177739
+"InChI=1S/C16H11N3O6/c1-18-8-12(16(21)22)14(20)11-6-3-9(17-15(11)18)2-4-10-5-7-13(25-10)19(23)24/h2-8H,1H3,(H,21,22)",4.62838918456316
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+"InChI=1S/C16H15NO2/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2",1.99200828267475
+"InChI=1S/C16H17NO2/c1-18-15-9-10-16(19-2)13(11-15)6-3-12-4-7-14(17)8-5-12/h3-11H,17H2,1-2H3",3.4252521102149
+"InChI=1S/C16H19ClN4O2S/c1-10-4-3-5-12(11(10)2)19-14-8-13(17)20-16(21-14)24-9-15(23)18-6-7-22/h3-5,8,22H,6-7,9H2,1-2H3,(H,18,23)(H,19,20,21)",3.91517319774432
+"InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)",3.45371547887796
+"InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,18H,1H3",0.93733929490378
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+"InChI=1S/C17H17ClO3/c1-17(2,16(19)20-3)21-15-10-6-13(7-11-15)12-4-8-14(18)9-5-12/h4-11H,1-3H3",5.08429535857156
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+"InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3",6.83652516590471
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+"InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2",3.74661681895192
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+"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)",4.79932205151095
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+"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",2.74658538531947
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+"InChI=1S/C26H34O6/c1-25(2,23(27)28)14-8-16-31-20-12-13-22(21(18-20)19-10-6-5-7-11-19)32-17-9-15-26(3,4)24(29)30/h5-7,10-13,18H,8-9,14-17H2,1-4H3,(H,27,28)(H,29,30)",3.90166406266331
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+"InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3",6.01984202661224
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+"InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2",4.93895454506373
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+"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",3.63820962107382
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+"InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2",3.32936293953916
+"InChI=1S/C3H7N3O3/c4-3(8)6(5-9)1-2-7/h7H,1-2H2,(H2,4,8)",5.21144465515147
+"InChI=1S/C3H7N5O3/c1-2-5-3(4)7(6-9)8(10)11/h2H2,1H3,(H2,4,5)",4.75383003497228
+"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",3.72195795084157
+"InChI=1S/C3H8N2/c1-2-3-5-4/h2,5H,1,3-4H2",3.32396396907111
+"InChI=1S/C3H8N2O/c1-2-5(4)3-6/h3H,2,4H2,1H3",4.49785977633234
+"InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3",2.6213155140584
+"InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3",5.73552638276279
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+"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",1.61022177670668
+"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",3.36736744331748
+"InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2",4.03489391615874
+"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",3.59010571398137
+"InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2",4.91505183252354
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+InChI=1S/CH3NO2/c1-2(3)4/h1H3,2.1144421091265
+InChI=1S/CHBr2Cl/c2-1(3)4/h1H,3.17563130914399
+InChI=1S/CHBrCl2/c2-1(3)4/h1H,3.53586975041282
+InChI=1S/CHCl3/c2-1(3)4/h1H,3.03159659047834
diff --git a/nch/data/02/MOU_orig-features.csv b/nch/data/02/MOU_orig-features.csv
new file mode 100644
index 0000000..023c19c
--- /dev/null
+++ b/nch/data/02/MOU_orig-features.csv
@@ -0,0 +1,402 @@
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diff --git a/nch/data/02/MOU_test.csv b/nch/data/02/MOU_test.csv
new file mode 100644
index 0000000..0034b8f
--- /dev/null
+++ b/nch/data/02/MOU_test.csv
@@ -0,0 +1,41 @@
+InChI,pTD50
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+"InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35)",4.38481637686251
+"InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2",3.21540199908708
+"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",1.29278018271655
+"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",0.529500670653898
+"InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3",4.60084364924966
+"InChI=1S/C5H12N2O/c1-2-3-4-7(6)5-8/h5H,2-4,6H2,1H3",3.7795056501955
+"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",1.68445606426188
+"InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)",2.19174720461171
+"InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3",1.83952656056366
+"InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2",2.87997614410592
+"InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3",2.73733326308791
+"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3",3.79204274140427
+"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",3.10831826446185
+"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",2.10572545388357
+"InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)",2.86273880674491
+"InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)",3.38001405148867
+"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",3.59427895059354
+"InChI=1S/C8H6N4O4S/c1-4(13)9-8-11-10-7(17-8)5-2-3-6(16-5)12(14)15/h2-3H,1H3,(H,9,11,13)",4.57655630949709
+"InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",2.01823370256042
+"InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2",3.73640322582036
+InChI=1S/C2Cl4/c3-1(4)2(5)6,3.02101177535483
+InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,4.64277837658966
diff --git a/nch/data/03/LOAEL-mol_uniq.csv b/nch/data/03/LOAEL-mol_uniq.csv
new file mode 100644
index 0000000..1121dcc
--- /dev/null
+++ b/nch/data/03/LOAEL-mol_uniq.csv
@@ -0,0 +1,440 @@
+"InChI"
+"InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3"
+"InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1"
+"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18"
+"InChI=1S/C10H10ClNO2/c1-7(13)12-9-4-2-8(3-5-9)10(14)6-11/h2-5H,6H2,1H3,(H,12,13)"
+"InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3"
+"InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3"
+"InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)"
+"InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)"
+"InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3"
+"InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3"
+"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3"
+"InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3"
+"InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3"
+"InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3"
+"InChI=1S/C10H13ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3"
+"InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)"
+"InChI=1S/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)"
+"InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2"
+"InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3"
+"InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3"
+"InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)"
+"InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3"
+"InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3"
+"InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3"
+"InChI=1S/C10H16N4O2S/c1-10(2,3)7-11-12-8(17-7)14-6(15)5-13(4)9(14)16/h6,15H,5H2,1-4H3"
+"InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3"
+"InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3"
+"InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)"
+"InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3"
+"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3"
+"InChI=1S/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3"
+"InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3"
+"InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)"
+"InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H"
+"InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H"
+"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2"
+"InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3"
+"InChI=1S/C10H7Cl5O/c11-7-1-6(2-8(12)3-7)9(5-16-9)4-10(13,14)15/h1-3H,4-5H2"
+"InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)"
+"InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2"
+"InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3"
+"InChI=1S/C10HCl11/c11-2-1-3(12)5(14)4(1,13)10(20,21)7(2,16)8(5,17)6(2,15)9(3,18)19/h1H"
+"InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3"
+"InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3"
+"InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3"
+"InChI=1S/C11H13F3N2O3S/c1-6-4-7(2)10(5-9(6)15-8(3)17)16-20(18,19)11(12,13)14/h4-5,16H,1-3H3,(H,15,17)"
+"InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3"
+"InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)"
+"InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)"
+"InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)"
+"InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)"
+"InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)"
+"InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3"
+"InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)"
+"InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3"
+"InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3"
+"InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3"
+"InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)"
+"InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2"
+"InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H"
+"InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2"
+"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H"
+"InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)"
+"InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)"
+"InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2"
+"InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3"
+"InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)"
+"InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)"
+"InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3"
+"InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3"
+"InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3"
+"InChI=1S/C12H14N2/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,14H,8-9,13H2"
+"InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)"
+"InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)"
+"InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3"
+"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3"
+"InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3"
+"InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)"
+"InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)"
+"InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3"
+"InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3"
+"InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)"
+"InChI=1S/C12H18N4O6S/c1-7(2)14(8(3)4)12-10(15(17)18)5-9(23(13,21)22)6-11(12)16(19)20/h5-8H,1-4H3,(H2,13,21,22)"
+"InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15)"
+"InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3"
+"InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3"
+"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3"
+"InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3"
+"InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2"
+"InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H"
+"InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H"
+"InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H"
+"InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2"
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+"InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3"
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+"InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3"
+"InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2"
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+"InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)"
+"InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3"
+"InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)"
+"InChI=1S/C13H16F3N3O4/c1-7(2)17(8(3)4)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-8H,1-4H3"
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+"InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3"
+"InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)"
+"InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2"
+"InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3"
+"InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)"
+"InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2"
+"InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)"
+"InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)"
+"InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3"
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+"InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3"
+"InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3"
+"InChI=1S/C14H16O6/c1-3-18-12(15)9-20-14(17)11-8-6-5-7-10(11)13(16)19-4-2/h5-8H,3-4,9H2,1-2H3"
+"InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3"
+"InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)"
+"InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3"
+"InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3"
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+"InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)"
+"InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3"
+"InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3"
+"InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3"
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+"InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3"
+"InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3"
+"InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)"
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+"InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H"
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+"InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)"
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+"InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3"
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+"InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)"
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+"InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3"
+"InChI=1S/C15H14O2/c1-2-6-12(7-3-1)14-8-4-5-9-15(14)17-11-13-10-16-13/h1-9,13H,10-11H2"
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+"InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3"
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+"InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)"
+"InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3"
+"InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3"
+"InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3"
+"InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3"
+"InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3"
+"InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)"
+"InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3"
+"InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3"
+"InChI=1S/C15H21ClN2O2/c1-4-12-7-6-8-13(5-2)15(12)18(14(20)9-16)10-17-11(3)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,19)"
+"InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3"
+"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3"
+"InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)"
+"InChI=1S/C15H31N3O2/c1-14(19)20-13-11-9-7-5-3-2-4-6-8-10-12-18-15(16)17/h2-13H2,1H3,(H4,16,17,18)"
+"InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3"
+"InChI=1S/C16H12N2O4S/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12/h1-10,19H,(H,20,21,22)"
+"InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3"
+"InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3"
+"InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3"
+"InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3"
+"InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)"
+"InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3"
+"InChI=1S/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3"
+"InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)"
+"InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)"
+"InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3"
+"InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3"
+"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3"
+"InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3"
+"InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H"
+"InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H"
+"InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3"
+"InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3"
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+"InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3"
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+"InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3"
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+"InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3"
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+"InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3"
+"InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3"
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+"InChI=1S/C22H23ClN2O9/c1-21(33)11-6(23)4-5-7(26)8(11)15(27)9-12(21)17(29)13-14(25(2)3)16(28)10(20(24)32)19(31)22(13,34)18(9)30/h4-5,12-14,17,26-27,29,32-34H,24H2,1-3H3"
+"InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3"
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+"InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3"
+"InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)"
+"InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)"
+"InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3"
+"InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3"
+"InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3"
+"InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3"
+"InChI=1S/C24H17N5O7/c1-36-21-10-9-17(29(34)35)13-20(21)26-27-22-18-8-3-2-5-14(18)11-19(23(22)30)24(31)25-15-6-4-7-16(12-15)28(32)33/h2-13,30H,1H3,(H,25,31)"
+"InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3"
+"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3"
+"InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)"
+"InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3"
+"InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3"
+"InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)"
+"InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3"
+"InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3"
+"InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3"
+"InChI=1S/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,32-34H,14H2,(H,35,36,37)(H,38,39,40)"
+"InChI=1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3"
+"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2"
+"InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H"
+"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)"
+"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)"
+"InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)"
+"InChI=1S/C2H6N4S2/c3-1(7)5-6-2(4)8/h(H3,3,5,7)(H3,4,6,8)"
+"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2"
+"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)"
+"InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3"
+"InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)"
+"InChI=1S/C31H42O2/c1-24(14-9-10-15-25(2)18-12-19-28(5)30(32)33-8)16-11-17-26(3)21-22-29-27(4)20-13-23-31(29,6)7/h9-12,14-19,21-22H,13,20,23H2,1-8H3"
+"InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3"
+"InChI=1S/C36H53NO13/c1-21-13-11-9-7-6-8-10-12-14-24(48-35(5)31(42)29(37)30(41)22(2)47-35)19-34(4)28(32(43)44)25(39)20-36(45,50-34)18-23(38)17-33(3)26(49-33)15-16-27(40)46-21/h6-12,14-16,21-26,28-31,38-39,41-42,45H,13,17-20,37H2,1-5H3,(H,43,44)"
+"InChI=1S/C39H42N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H,43,44,45)(H,46,47,48)"
+"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2"
+"InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)"
+"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)"
+"InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)"
+"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2"
+"InChI=1S/C42H71NO9/c1-10-27-12-11-13-35(52-38-17-16-34(43(5)6)25(4)49-38)24(3)39(45)33-21-31-29(32(33)22-37(44)51-27)15-14-26-19-28(20-30(26)31)50-36-18-23(2)40(46-7)42(48-9)41(36)47-8/h23-36,38,40-42H,10-22H2,1-9H3"
+"InChI=1S/C48H81NO17/c1-15-35-32(23-60-45-42(59-14)41(58-13)38(54)28(5)61-45)20-25(2)16-17-33(51)26(3)21-31(18-19-50)39(27(4)34(52)22-36(53)62-35)66-48(10)44(56)37(49(11)12)40(29(6)64-48)65-47(9)24-46(8,57)43(55)30(7)63-47/h16-17,19-20,26-32,34-35,37-45,52,54-57H,15,18,21-24H2,1-14H3"
+"InChI=1S/C49H73NO14/c1-25(2)43-28(5)17-18-48(64-43)23-35-20-34(63-48)16-15-27(4)44(26(3)13-12-14-33-24-57-46-42(52)29(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-11)45(31(8)59-40)62-39-21-37(55-10)41(30(7)58-39)50-32(9)51/h12-15,17-19,25-26,28,30-31,34-46,52,54H,16,20-24H2,1-11H3,(H,50,51)"
+"InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)"
+"InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)"
+"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)"
+"InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)"
+"InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3"
+"InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3"
+"InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3"
+"InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)"
+"InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3"
+"InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)"
+"InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)"
+"InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3"
+"InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1"
+"InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)"
+"InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3"
+"InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3"
+"InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)"
+"InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3"
+"InChI=1S/C6H10O4S2/c1-5-6(2)12(9,10)4-3-11(5,7)8/h3-4H2,1-2H3"
+"InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3"
+"InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)"
+"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2"
+"InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)"
+"InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H"
+"InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2"
+"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2"
+"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H"
+"InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2"
+"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2"
+"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2"
+"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2"
+"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3"
+"InChI=1S/C7H10N2O4S/c1-5-4-6(8)2-3-7(5)9-13-14(10,11)12/h2-4,9H,8H2,1H3,(H,10,11,12)"
+"InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)"
+"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)"
+"InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)"
+"InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3"
+"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)"
+"InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)"
+"InChI=1S/C7H16N/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3"
+"InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3"
+"InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)"
+"InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)"
+"InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3"
+"InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)"
+"InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)"
+"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3"
+"InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)"
+"InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3"
+"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)"
+"InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3"
+"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3"
+"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3"
+"InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)"
+"InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14)"
+"InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3"
+"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3"
+"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3"
+"InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)"
+"InChI=1S/C8H11NO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,9H2,1-2H3"
+"InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2"
+"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)"
+"InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3"
+"InChI=1S/C8H14O4/c1-5-4-8(11-6(2)9)12-7(3)10-5/h5,7-8H,4H2,1-3H3"
+"InChI=1S/C8H18NO4PS2/c1-9-8(10)4-5-15-6-7-16-14(11,12-2)13-3/h4-7H2,1-3H3,(H,9,10)"
+"InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3"
+"InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3"
+"InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)"
+"InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)"
+"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)"
+"InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)"
+"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2"
+"InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3"
+"InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3"
+"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3"
+"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3"
+"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)"
+"InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)"
+"InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)"
+"InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)"
+"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3"
+"InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)"
+"InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3"
+"InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3"
+"InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)"
+"InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)"
+"InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3"
+"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3"
+"InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3"
+"InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)"
+"InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)"
+"InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3"
+"InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3"
+"InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)"
+"InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3"
+"InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)"
+"InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3"
+"InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3"
+"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H"
+"InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)"
+"InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2"
+"InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)"
+"InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3"
+"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H"
+"InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)"
+"InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2"
+"InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)"
+"InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)"
+"InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)"
+"InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)"
+"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)"
+"InChI=1S/CCl2F2/c2-1(3,4)5"
+"InChI=1S/CCl3F/c2-1(3,4)5"
+"InChI=1S/3C6H5.Sn.H/c3*1-2-4-6-5-3-1;;/h3*1-5H;;"
+"InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3"
+"InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3"
+"InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H"
+"InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3"
+"InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H"
+"InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H"
+"InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H"
+"InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H"
+"InChI=1S/C2H2Cl2/c1-2(3)4/h1H2"
+"InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H"
+"InChI=1S/C2I4/c3-1(4)2(5)6"
+"InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2"
+"InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H"
+"InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9"
+"InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9"
+"InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2"
+"InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3"
+"InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H"
+"InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H"
+"InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H"
+"InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H"
+"InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H"
+"InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H"
+"InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14"
+"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H"
+"InChI=1S/CBrN/c2-1-3"
+"InChI=1S/CClN/c2-1-3"
+"InChI=1S/CH2Cl2/c2-1-3/h1H2"
+"InChI=1S/CH2O/c1-2/h1H2"
+"InChI=1S/CHBr2Cl/c2-1(3)4/h1H"
+"InChI=1S/CHBrCl2/c2-1(3)4/h1H"
+"InChI=1S/CHCl3/c2-1(3)4/h1H"
+"InChI=1S/CHN/c1-2/h1H"
+"InChI=1S/P4/c1-2-3(1)4(1)2"
diff --git a/nch/data/03/MOU_uniq.csv b/nch/data/03/MOU_uniq.csv
new file mode 100644
index 0000000..f5b079a
--- /dev/null
+++ b/nch/data/03/MOU_uniq.csv
@@ -0,0 +1,402 @@
+"InChI"
+"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20"
+"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18"
+"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2"
+"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2"
+"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2"
+"InChI=1S/C10H12Cl2O2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-8H2"
+"InChI=1S/C10H12N2O4/c1-3-16-10-5-4-8(11-7(2)13)6-9(10)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)"
+"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3"
+"InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3"
+"InChI=1S/C10H12O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h3-7,10-11H,1H2,2H3"
+"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)"
+"InChI=1S/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)"
+"InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3"
+"InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H"
+"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2"
+"InChI=1S/C10H8Cl8/c1-4-7(2-11,3-12)9(16)6(14)5(13)8(4,15)10(9,17)18/h5-6H,1-3H2"
+"InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)"
+"InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2"
+"InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3"
+"InChI=1S/C10H9Cl7/c1-4-6(2,3)8(13)5(11)7(4,12)9(14,15)10(8,16)17/h5H,1H2,2-3H3"
+"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2"
+"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2"
+"InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)"
+"InChI=1S/C11H10N4/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15/h2-6H,1H3,(H2,12,14)"
+"InChI=1S/C11H11N3O3/c12-10(15)6-9-11(16)17-13-14(9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2-,12,13,15,16)/p+1"
+"InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)"
+"InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)"
+"InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)"
+"InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3"
+"InChI=1S/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)"
+"InChI=1S/C11H17F3N6O/c12-11(13,14)7-17-10(16)18-9-4-6-20(19-9)5-2-1-3-8(15)21/h4,6H,1-3,5,7H2,(H2,15,21)(H3,16,17,18,19)"
+"InChI=1S/C11H17N3O4/c1-12-10-3-2-9(8-11(10)14(17)18)13(4-6-15)5-7-16/h2-3,8,12,15-16H,4-7H2,1H3"
+"InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)"
+"InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)"
+"InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2"
+"InChI=1S/C12H10ClNO/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2"
+"InChI=1S/C12H10FN/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,14H2"
+"InChI=1S/C12H10N2O/c15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H"
+"InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)"
+"InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)"
+"InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2"
+"InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2"
+"InChI=1S/C12H11N3/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7/h2-6,15H,1H3,(H2,13,14)"
+"InChI=1S/C12H11N3/c1-7-6-9-8-4-2-3-5-10(8)14-12(9)15-11(7)13/h2-6H,1H3,(H3,13,14,15)"
+"InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)"
+"InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H"
+"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2"
+"InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2"
+"InChI=1S/C12H12N2O2/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6,15-16H,13-14H2"
+"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)"
+"InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2"
+"InChI=1S/C12H12N4/c1-7-6-9-8(4-3-5-14-9)10-11(7)16(2)12(13)15-10/h3-6H,1-2H3,(H2,13,15)"
+"InChI=1S/C12H13N3O/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10/h1-7H,13-15H2"
+"InChI=1S/C12H13NO4S2/c1-2-18(14,15)11-7-8-12(19(13,16)17)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3,(H2,13,16,17)"
+"InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)"
+"InChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2"
+"InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)"
+"InChI=1S/C12H14O4/c1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12/h1-4,11-12H,5-8H2"
+"InChI=1S/C12H15N3O5/c13-9(12(19)20)5-6-10(16)15-14-8-3-1-7(2-4-8)11(17)18/h1-4,9,14H,5-6,13H2,(H,15,16)(H,17,18)(H,19,20)"
+"InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3"
+"InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)"
+"InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)"
+"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3"
+"InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2"
+"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2"
+"InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H"
+"InChI=1S/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2"
+"InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2"
+"InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2"
+"InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2"
+"InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)"
+"InChI=1S/C13H13N3/c1-7-12-11(8(2)15-13(7)14)9-5-3-4-6-10(9)16-12/h3-6,16H,1-2H3,(H2,14,15)"
+"InChI=1S/C13H13N3O/c1-17-13-9-11(7-8-12(13)14)16-15-10-5-3-2-4-6-10/h2-9H,14H2,1H3"
+"InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)"
+"InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2"
+"InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3"
+"InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)"
+"InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)"
+"InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)"
+"InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H"
+"InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,16H,1H3,(H,17,19)"
+"InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)"
+"InChI=1S/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3"
+"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3"
+"InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3"
+"InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)"
+"InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3"
+"InChI=1S/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2"
+"InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)"
+"InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H"
+"InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H"
+"InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H"
+"InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2"
+"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)"
+"InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3"
+"InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)"
+"InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)"
+"InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3"
+"InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,17H,1-2H3,(H,16,19)"
+"InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20)"
+"InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3"
+"InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3"
+"InChI=1S/C15H9NO4/c1-8-6-7-11-12(13(8)16(19)20)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,1H3"
+"InChI=1S/C16H11N3O6/c1-18-8-12(16(21)22)14(20)11-6-3-9(17-15(11)18)2-4-10-5-7-13(25-10)19(23)24/h2-8H,1H3,(H,21,22)"
+"InChI=1S/C16H12N2O2/c19-15-13-7-3-1-5-11(13)9-17-16(20)14-8-4-2-6-12(14)10-18(15)17/h1-8H,9-10H2"
+"InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3"
+"InChI=1S/C16H15NO2/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2"
+"InChI=1S/C16H17NO2/c1-18-15-9-10-16(19-2)13(11-15)6-3-12-4-7-14(17)8-5-12/h3-11H,17H2,1-2H3"
+"InChI=1S/C16H19ClN4O2S/c1-10-4-3-5-12(11(10)2)19-14-8-13(17)20-16(21-14)24-9-15(23)18-6-7-22/h3-5,8,22H,6-7,9H2,1-2H3,(H,18,23)(H,19,20,21)"
+"InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)"
+"InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,18H,1H3"
+"InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20)"
+"InChI=1S/C17H17ClO3/c1-17(2,16(19)20-3)21-15-10-6-13(7-11-15)12-4-8-14(18)9-5-12/h4-11H,1-3H3"
+"InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3"
+"InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3"
+"InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3"
+"InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3"
+"InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3"
+"InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)"
+"InChI=1S/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-9-13(28(22,23)24)5-4-12(14)8-16(18(17)21)29(25,26)27/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27)"
+"InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3"
+"InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3"
+"InChI=1S/C18H22O5/c1-12-6-5-8-13(19)7-3-2-4-9-15-16(18(22)23-12)10-14(20)11-17(15)21/h4,9-12,20-21H,2-3,5-8H2,1H3"
+"InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3"
+"InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)"
+"InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3"
+"InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2"
+"InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3"
+"InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3"
+"InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H"
+"InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3"
+"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)"
+"InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3"
+"InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3"
+"InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)"
+"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3"
+"InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3"
+"InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)"
+"InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3"
+"InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35)"
+"InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3"
+"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3"
+"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3"
+"InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3"
+"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3"
+"InChI=1S/C26H34O6/c1-25(2,23(27)28)14-8-16-31-20-12-13-22(21(18-20)19-10-6-5-7-11-19)32-17-9-15-26(3,4)24(29)30/h5-7,10-13,18H,8-9,14-17H2,1-4H3,(H,27,28)(H,29,30)"
+"InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3"
+"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8"
+"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)"
+"InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2"
+"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2"
+"InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2"
+"InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H"
+"InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2"
+"InChI=1S/C2H3F/c1-2-3/h2H,1H2"
+"InChI=1S/C2H4N2O2/c5-1-3-4-2-6/h1-2H,(H,3,5)(H,4,6)"
+"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)"
+"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3"
+"InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2"
+"InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3"
+"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2"
+"InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)"
+"InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)"
+"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)"
+"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)"
+"InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)"
+"InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3"
+"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3"
+"InChI=1S/C2H8N2/c1-2-4-3/h4H,2-3H2,1H3"
+"InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3"
+"InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3"
+"InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2"
+"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)"
+"InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H"
+"InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-38H,1-2H3"
+"InChI=1S/C32H24N6O16S4/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42/h1-12,35-36,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)"
+"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3"
+"InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50)"
+"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)"
+"InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3"
+"InChI=1S/C3H10N2/c1-2-3-5-4/h5H,2-4H2,1H3"
+"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2"
+"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2"
+"InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2"
+"InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3"
+"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2"
+"InChI=1S/C3H5ClO/c1-3(4)2-5/h2-3H,1H3"
+"InChI=1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)"
+"InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3"
+"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)"
+"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3"
+"InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2"
+"InChI=1S/C3H7N3O3/c4-3(8)6(5-9)1-2-7/h7H,1-2H2,(H2,4,8)"
+"InChI=1S/C3H7N5O3/c1-2-5-3(4)7(6-9)8(10)11/h2H2,1H3,(H2,4,5)"
+"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)"
+"InChI=1S/C3H8N2/c1-2-3-5-4/h2,5H,1,3-4H2"
+"InChI=1S/C3H8N2O/c1-2-5(4)3-6/h3H,2,4H2,1H3"
+"InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3"
+"InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3"
+"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)"
+"InChI=1S/C4H10N2O/c1-2-3-6(5)4-7/h4H,2-3,5H2,1H3"
+"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3"
+"InChI=1S/C4H12N2/c1-2-3-4-6-5/h6H,2-5H2,1H3"
+"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)"
+"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)"
+"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)"
+"InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2"
+"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2"
+"InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2"
+"InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)"
+"InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3"
+"InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3"
+"InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3"
+"InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3"
+"InChI=1S/C4H7NO2/c1-2-4(7)5-3-6/h2,6H,1,3H2,(H,5,7)"
+"InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3"
+"InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3"
+"InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3"
+"InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2"
+"InChI=1S/C5H12N2O/c1-2-3-4-7(6)5-8/h5H,2-4,6H2,1H3"
+"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3"
+"InChI=1S/C5H14N2/c1-2-3-4-5-7-6/h7H,2-6H2,1H3"
+"InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2"
+"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3"
+"InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3"
+"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3"
+"InChI=1S/C6H10N3O6P/c1-5-7-4-6(9(10)11)8(5)2-3-15-16(12,13)14/h4H,2-3H2,1H3,(H2,12,13,14)"
+"InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)"
+"InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2"
+"InChI=1S/C6H11Cl3O3/c7-3-10-1-6(12-5-9)2-11-4-8/h6H,1-5H2"
+"InChI=1S/C6H11IO3/c1-4(7)6-9-3-5(2-8)10-6/h4-6,8H,2-3H2,1H3"
+"InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3"
+"InChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3"
+"InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2"
+"InChI=1S/C6H12Cl2O/c1-5(3-7)9-6(2)4-8/h5-6H,3-4H2,1-2H3"
+"InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2"
+"InChI=1S/C6H12N2/c1-3-5-7-8-6-4-2/h3-4,7-8H,1-2,5-6H2"
+"InChI=1S/C6H12N2/c1-3-5-8(7)6-4-2/h3-4H,1-2,5-7H2"
+"InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)"
+"InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2"
+"InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)"
+"InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)"
+"InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)"
+"InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3"
+"InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2"
+"InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H"
+"InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2"
+"InChI=1S/C6H6Cl2N2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,9-10H2"
+"InChI=1S/C6H6ClN/c7-4-6-2-1-3-8-5-6/h1-3,5H,4H2"
+"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2"
+"InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)"
+"InChI=1S/C6H6N6O/c1-12(11-13)6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)"
+"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H"
+"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H"
+"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2"
+"InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2"
+"InChI=1S/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2"
+"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)"
+"InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)"
+"InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2"
+"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2"
+"InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2"
+"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2"
+"InChI=1S/C6H8N4O3S/c1-2-7-5(11)9-6-8-3-4(14-6)10(12)13/h3H,2H2,1H3,(H2,7,8,9,11)"
+"InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3"
+"InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)"
+"InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3"
+"InChI=1S/C7H10N2/c8-9-6-7-4-2-1-3-5-7/h1-5,9H,6,8H2"
+"InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3"
+"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)"
+"InChI=1S/C7H14N2O/c1-3-4-5-6-8-9(2)7-10/h6-7H,3-5H2,1-2H3"
+"InChI=1S/C7H14N2O/c1-7(2)4-5-8-9(3)6-10/h5-7H,4H2,1-3H3"
+"InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)"
+"InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)"
+"InChI=1S/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3"
+"InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)"
+"InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H"
+"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)"
+"InChI=1S/C7H5N3O3S/c8-7-9-4(3-14-7)5-1-2-6(13-5)10(11)12/h1-3H,(H2,8,9)"
+"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3"
+"InChI=1S/C7H6N4O3S/c8-10-7-9-4(3-15-7)5-1-2-6(14-5)11(12)13/h1-3H,8H2,(H,9,10)"
+"InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2"
+"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2"
+"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3"
+"InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3"
+"InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3"
+"InChI=1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3"
+"InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)"
+"InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3"
+"InChI=1S/C7H8N2O2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4,9H,8H2,(H,10,11)"
+"InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3"
+"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3"
+"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3"
+"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3"
+"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3"
+"InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)"
+"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3"
+"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3"
+"InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)"
+"InChI=1S/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)"
+"InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)"
+"InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3"
+"InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3"
+"InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3"
+"InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2"
+"InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2"
+"InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)"
+"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3"
+"InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3"
+"InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3"
+"InChI=1S/C8H15N3O7/c1-11(10-18)8(17)9-4(2-12)6(15)7(16)5(14)3-13/h2,4-7,13-16H,3H2,1H3,(H,9,17)"
+"InChI=1S/C8H16N2O/c1-3-4-5-6-7-9-10(2)8-11/h7-8H,3-6H2,1-2H3"
+"InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3"
+"InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3"
+"InChI=1S/C8H20N2/c1-3-5-7-10(9)8-6-4-2/h3-9H2,1-2H3"
+"InChI=1S/C8H20N2/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-8H2,1-2H3"
+"InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12)"
+"InChI=1S/C8H6N4O4/c9-8-10-6(11-16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,10,11)"
+"InChI=1S/C8H6N4O4S/c1-4(13)9-8-11-10-7(17-8)5-2-3-6(16-5)12(14)15/h2-3H,1H3,(H,9,11,13)"
+"InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)"
+"InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)"
+"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2"
+"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2"
+"InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)"
+"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)"
+"InChI=1S/C9H10N4S/c10-7-3-1-6(2-4-7)8-5-14-9(12-8)13-11/h1-5H,10-11H2,(H,12,13)"
+"InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3"
+"InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)"
+"InChI=1S/C9H12N2O2/c1-7(13)10-11-9-4-2-8(6-12)3-5-9/h2-5,11-12H,6H2,1H3,(H,10,13)"
+"InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3"
+"InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3"
+"InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2"
+"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H"
+"InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)"
+"InChI=1S/C9H4F3N3O4S/c10-9(11,12)7(16)14-8-13-4(3-20-8)5-1-2-6(19-5)15(17)18/h1-3H,(H,13,14,16)"
+"InChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)"
+"InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)"
+"InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2"
+"InChI=1S/C9H8N4O2S/c10-12-9-11-8(5-16-9)6-1-3-7(4-2-6)13(14)15/h1-5H,10H2,(H,11,12)"
+"InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2"
+"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)"
+"InChI=1S/CCl4/c2-1(3,4)5"
+"InChI=1S/CH4N2O/c2-3-1-4/h1H,2H2,(H,3,4)"
+"InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)"
+"InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3"
+"InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)"
+"InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H"
+"InChI=1S/C11H7N3O3/c15-14(16)11-5-4-9(17-11)8-7-12-10-3-1-2-6-13(8)10/h1-7H"
+"InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H"
+"InChI=1S/C12H5Cl5/c13-8-3-1-2-6(10(8)15)7-4-5-9(14)12(17)11(7)16/h1-5H"
+"InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H"
+"InChI=1S/C12HBr9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H"
+"InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H"
+"InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H"
+"InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H"
+"InChI=1S/C24H12O2/c25-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)26/h1-12H"
+"InChI=1S/C2Cl2/c3-1-2-4"
+"InChI=1S/C2Cl4/c3-1(4)2(5)6"
+"InChI=1S/C2F4/c3-1(4)2(5)6"
+"InChI=1S/C2H2Cl2/c1-2(3)4/h1H2"
+"InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H"
+"InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2"
+"InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2"
+"InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2"
+"InChI=1S/C2H4O/c1-2-3-1/h1-2H2"
+"InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3"
+"InChI=1S/C2HCl3/c3-1-2(4)5/h1H"
+"InChI=1S/C3H4O2/c4-2-1-3-5/h1-4H"
+"InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2"
+"InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3"
+"InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H"
+"InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2"
+"InChI=1S/C4H8Cl2O2/c5-3-7-1-2-8-4-6/h1-4H2"
+"InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2"
+"InChI=1S/C4H8N4O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H2"
+"InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2"
+"InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2"
+"InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2"
+"InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H"
+"InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H"
+"InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9"
+"InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9"
+"InChI=1S/C6H12N2O/c9-7-8-5-3-1-2-4-6-8/h1-6H2"
+"InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H"
+"InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H"
+"InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H"
+"InChI=1S/C6H4F4N2/c7-1-2(8)5(11)4(10)6(12)3(1)9/h11-12H2"
+"InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H"
+"InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H"
+"InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+"InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H"
+"InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H"
+"InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3"
+"InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H"
+"InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H"
+"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H"
+"InChI=1S/CH2Cl2/c2-1-3/h1H2"
+"InChI=1S/CH3NO2/c1-2(3)4/h1H3"
+"InChI=1S/CHBr2Cl/c2-1(3)4/h1H"
+"InChI=1S/CHBrCl2/c2-1(3)4/h1H"
+"InChI=1S/CHCl3/c2-1(3)4/h1H"
diff --git a/nch/data/04/LOAEL-mol.feature_names b/nch/data/04/LOAEL-mol.feature_names
new file mode 100644
index 0000000..ac760e2
--- /dev/null
+++ b/nch/data/04/LOAEL-mol.feature_names
@@ -0,0 +1 @@
+Cdk.KierHallSmarts.khs.ssS,Cdk.ChiCluster.VC-5,Cdk.AutocorrelationPolarizability.ATSp2,Cdk.KappaShapeIndices.Kier3,Cdk.AutocorrelationCharge.ATSc5,Cdk.PetitjeanShapeIndex.topoShape,Cdk.ChiCluster.SC-5,Cdk.CarbonTypes.C2SP2,Cdk.AutocorrelationPolarizability.ATSp3,Cdk.CarbonTypes.C1SP2,Cdk.CarbonTypes.C2SP3,Cdk.AutocorrelationPolarizability.ATSp4,Cdk.KierHallSmarts.khs.dO,Cdk.ChiPathCluster.SPC-4,Cdk.CarbonTypes.C1SP3,Cdk.WienerNumbers.WPATH,Cdk.MDE.MDEC-12,Cdk.MDE.MDEC-33,Cdk.AutocorrelationPolarizability.ATSp5,Cdk.ChiPathCluster.SPC-5,Cdk.MDE.MDEC-13,Cdk.ChiPathCluster.SPC-6,Cdk.ChiChain.SCH-5,Cdk.KierHallSmarts.khs.dsN,Cdk.PetitjeanNumber.PetitjeanNumber,Cdk.ChiChain.SCH-6,Cdk.MDE.MDEO-11,Cdk.KierHallSmarts.khs.sssN,Cdk.ChiChain.SCH-7,Cdk.MDE.MDEN-22,Cdk.EccentricConnectivityIndex.ECCEN,Cdk.KierHallSmarts.khs.sOH,Cdk.MDE.MDEO-12,Cdk.ChiChain.VCH-5,Cdk.ChiPath.VP-0,Cdk.ChiPath.VP-1,Cdk.ChiChain.VCH-6,Cdk.AutocorrelationMass.ATSm1,Cdk.ChiPath.VP-2,Cdk.KierHallSmarts.khs.ssCH2,Cdk.ChiChain.VCH-7,Cdk.AutocorrelationMass.ATSm2,Cdk.ChiPath.VP-3,Cdk.TPSA.TopoPSA,Cdk.MDE.MDEC-22,Cdk.ChiPath.SP-3,Cdk.ChiPath.VP-4,Cdk.MDE.MDEC-23,Cdk.AutocorrelationMass.ATSm3,Cdk.ChiPath.VP-5,Cdk.KierHallSmarts.khs.sCl,Cdk.AutocorrelationMass.ATSm4,Cdk.ChiPath.SP-4,Cdk.ChiPath.VP-6,Cdk.KierHallSmarts.khs.ssO,Cdk.AutocorrelationMass.ATSm5,Cdk.PetitjeanShapeIndex.geomShape,Cdk.AutocorrelationCharge.ATSc1,Cdk.KierHallSmarts.khs.aaCH,Cdk.ChiPathCluster.VPC-4,Cdk.ChiPath.SP-5,Cdk.ChiPath.VP-7,Cdk.MDE.MDEO-22,Cdk.AutocorrelationCharge.ATSc2,Cdk.ChiPathCluster.VPC-5,Cdk.ChiPath.SP-6,Cdk.KappaShapeIndices.Kier1,Cdk.ChiPath.SP-7,Cdk.AutocorrelationCharge.ATSc3,Cdk.ChiCluster.VC-3,Cdk.ChiPathCluster.VPC-6,Cdk.FragmentComplexity.fragC,Cdk.KierHallSmarts.khs.dssC,Cdk.ChiCluster.VC-4,Cdk.ChiCluster.SC-3,Cdk.AutocorrelationPolarizability.ATSp1,Cdk.KierHallSmarts.khs.dsssP,Cdk.KappaShapeIndices.Kier2,Cdk.AutocorrelationCharge.ATSc4
diff --git a/nch/data/04/MOU.feature_names b/nch/data/04/MOU.feature_names
new file mode 100644
index 0000000..be46f98
--- /dev/null
+++ b/nch/data/04/MOU.feature_names
@@ -0,0 +1 @@
+Cdk.LargestPiSystem.nAtomP,Cdk.BondCount.nB,Cdk.LargestChain.nAtomLC,Cdk.AromaticAtomsCount.naAromAtom,Cdk.AromaticBondsCount.nAromBond,Cdk.ALOGP.ALogP,Cdk.RotatableBondsCount.nRotB,Cdk.MannholdLogP.MLogP,Cdk.XLogP.XLogP,Cdk.RuleOfFive.LipinskiFailures,Cdk.ALOGP.ALogp2,Cdk.ALOGP.AMR,Cdk.LongestAliphaticChain.nAtomLAC,Cdk.HBondDonorCount.nHBDon,Cdk.AtomCount.nAtom
diff --git a/nch/data/05/LOAEL-mol_new-features.csv b/nch/data/05/LOAEL-mol_new-features.csv
new file mode 100644
index 0000000..8f41910
--- /dev/null
+++ b/nch/data/05/LOAEL-mol_new-features.csv
@@ -0,0 +1,440 @@
+InChI,Cdk.KierHallSmarts.khs.ssS,Cdk.ChiCluster.VC-5,Cdk.AutocorrelationPolarizability.ATSp2,Cdk.KappaShapeIndices.Kier3,Cdk.AutocorrelationCharge.ATSc5,Cdk.PetitjeanShapeIndex.topoShape,Cdk.ChiCluster.SC-5,Cdk.CarbonTypes.C2SP2,Cdk.AutocorrelationPolarizability.ATSp3,Cdk.CarbonTypes.C1SP2,Cdk.CarbonTypes.C2SP3,Cdk.AutocorrelationPolarizability.ATSp4,Cdk.KierHallSmarts.khs.dO,Cdk.ChiPathCluster.SPC-4,Cdk.CarbonTypes.C1SP3,Cdk.WienerNumbers.WPATH,Cdk.MDE.MDEC-12,Cdk.MDE.MDEC-33,Cdk.AutocorrelationPolarizability.ATSp5,Cdk.ChiPathCluster.SPC-5,Cdk.MDE.MDEC-13,Cdk.ChiPathCluster.SPC-6,Cdk.ChiChain.SCH-5,Cdk.KierHallSmarts.khs.dsN,Cdk.PetitjeanNumber.PetitjeanNumber,Cdk.ChiChain.SCH-6,Cdk.MDE.MDEO-11,Cdk.KierHallSmarts.khs.sssN,Cdk.ChiChain.SCH-7,Cdk.MDE.MDEN-22,Cdk.EccentricConnectivityIndex.ECCEN,Cdk.KierHallSmarts.khs.sOH,Cdk.MDE.MDEO-12,Cdk.ChiChain.VCH-5,Cdk.ChiPath.VP-0,Cdk.ChiPath.VP-1,Cdk.ChiChain.VCH-6,Cdk.AutocorrelationMass.ATSm1,Cdk.ChiPath.VP-2,Cdk.KierHallSmarts.khs.ssCH2,Cdk.ChiChain.VCH-7,Cdk.AutocorrelationMass.ATSm2,Cdk.ChiPath.VP-3,Cdk.TPSA.TopoPSA,Cdk.MDE.MDEC-22,Cdk.ChiPath.SP-3,Cdk.ChiPath.VP-4,Cdk.MDE.MDEC-23,Cdk.AutocorrelationMass.ATSm3,Cdk.ChiPath.VP-5,Cdk.KierHallSmarts.khs.sCl,Cdk.AutocorrelationMass.ATSm4,Cdk.ChiPath.SP-4,Cdk.ChiPath.VP-6,Cdk.KierHallSmarts.khs.ssO,Cdk.AutocorrelationMass.ATSm5,Cdk.PetitjeanShapeIndex.geomShape,Cdk.AutocorrelationCharge.ATSc1,Cdk.KierHallSmarts.khs.aaCH,Cdk.ChiPathCluster.VPC-4,Cdk.ChiPath.SP-5,Cdk.ChiPath.VP-7,Cdk.MDE.MDEO-22,Cdk.AutocorrelationCharge.ATSc2,Cdk.ChiPathCluster.VPC-5,Cdk.ChiPath.SP-6,Cdk.KappaShapeIndices.Kier1,Cdk.ChiPath.SP-7,Cdk.AutocorrelationCharge.ATSc3,Cdk.ChiCluster.VC-3,Cdk.ChiPathCluster.VPC-6,Cdk.FragmentComplexity.fragC,Cdk.KierHallSmarts.khs.dssC,Cdk.ChiCluster.VC-4,Cdk.ChiCluster.SC-3,Cdk.AutocorrelationPolarizability.ATSp1,Cdk.KierHallSmarts.khs.dsssP,Cdk.KappaShapeIndices.Kier2,Cdk.AutocorrelationCharge.ATSc4
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diff --git a/nch/data/05/MOU_new-features.csv b/nch/data/05/MOU_new-features.csv
new file mode 100644
index 0000000..c6c22ae
--- /dev/null
+++ b/nch/data/05/MOU_new-features.csv
@@ -0,0 +1,402 @@
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+InChI=1S/C4H8Cl2O2/c5-3-7-1-2-8-4-6/h1-4H2,0.0,7.0,8.0,0.0,0.0,0.7934000000000005,5.0,1.46,0.6439999999999999,0.0,0.6294835600000008,33.3348,2.0,0.0,16.0
+InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,3.0,7.0,1.0,0.0,0.0,-0.6666000000000003,1.0,1.5699999999999998,0.45999999999999996,0.0,0.4443555600000004,23.9047,0.0,0.0,15.0
+InChI=1S/C4H8N4O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H2,3.0,10.0,1.0,0.0,0.0,-0.1811999999999997,2.0,1.2399999999999998,-0.5120000000000001,0.0,0.03283343999999989,36.163,0.0,0.0,18.0
+InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,0.0,5.0,0.0,0.0,0.0,-0.7069000000000004,0.0,1.7899999999999998,0.5259999999999999,0.0,0.4997076100000006,16.8667,0.0,0.0,13.0
+InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,0.0,6.0,0.0,0.0,0.0,-0.26179999999999976,0.0,1.68,-0.38,0.0,0.06853923999999988,22.087,0.0,0.0,14.0
+InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2,3.0,8.0,1.0,0.0,0.0,-0.9546000000000001,1.0,1.6799999999999997,0.8179999999999998,0.0,0.9112611600000002,26.816300000000005,0.0,0.0,18.0
+InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,7.0,7.0,1.0,5.0,5.0,-0.37870000000000015,1.0,1.7899999999999998,0.418,0.0,0.14341369000000012,27.1196,0.0,0.0,11.0
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+InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,9.0,10.0,2.0,6.0,6.0,1.2786999999999997,1.0,1.6800000000000002,1.6099999999999999,0.0,1.6350736899999994,37.8855,0.0,0.0,14.0
+InChI=1S/C6H4F4N2/c7-1-2(8)5(11)4(10)6(12)3(1)9/h11-12H2,8.0,12.0,0.0,6.0,6.0,-1.3508000000000002,0.0,1.46,0.296,0.0,1.8246606400000005,38.5666,0.0,2.0,16.0
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+InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,11.0,12.0,0.0,6.0,6.0,1.0310000000000001,0.0,2.23,1.022,0.0,1.0629610000000003,45.598600000000005,0.0,0.0,17.0
+InChI=1S/CH2Cl2/c2-1-3/h1H2,0.0,2.0,2.0,0.0,0.0,1.0729,0.0,1.35,1.5190000000000001,0.0,1.15111441,16.438299999999998,0.0,0.0,5.0
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+InChI=1S/CHBr2Cl/c2-1(3)4/h1H,0.0,3.0,3.0,0.0,0.0,2.0248,0.0,1.24,2.75,0.0,4.099815039999999,26.981199999999998,0.0,0.0,5.0
+InChI=1S/CHBrCl2/c2-1(3)4/h1H,0.0,3.0,3.0,0.0,0.0,1.8209999999999997,0.0,1.24,2.412,0.0,3.316040999999999,24.1727,0.0,0.0,5.0
+InChI=1S/CHCl3/c2-1(3)4/h1H,0.0,3.0,3.0,0.0,0.0,1.6172,0.0,1.24,2.074,0.0,2.6153358399999997,21.364199999999997,0.0,0.0,5.0
diff --git a/nch/nch.gemspec b/nch/nch.gemspec
new file mode 100644
index 0000000..4071b6b
--- /dev/null
+++ b/nch/nch.gemspec
@@ -0,0 +1,26 @@
+# -*- encoding: utf-8 -*-
+
+Gem::Specification.new do |gem|
+ gem.name = "nch"
+ gem.version = File.read("./VERSION")
+ gem.authors = ["Martin Gütlein"]
+ gem.email = ["martin.guetlein@gmail.com"]
+ gem.description = %q{Tests for ist models}
+ gem.summary = %q{Tests for ist models}
+ gem.homepage = ""
+
+# gem.executables = `git ls-files -- bin/*`.split("\n").map{ |f| File.basename(f) }
+# gem.files = `git ls-files`.split("\n")
+# gem.test_files = `git ls-files -- {test,spec,features}/*`.split("\n")
+ gem.name = "opentox-nch"
+# gem.require_paths = ["test"]
+ gem.required_ruby_version = '>= 1.9.2'
+
+# gem.add_runtime_dependency 'minitest'
+ gem.add_runtime_dependency 'rinruby'
+ gem.add_runtime_dependency "opentox-client"
+ #gem.add_runtime_dependency 'capybara', "= 2.1.0"
+ #gem.add_runtime_dependency 'capybara-webkit', "= 1.0.0"
+# gem.post_install_message = "Please configure test in ~/.opentox/config/test.rb"
+
+end