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-rw-r--r--lib/array.rb87
-rw-r--r--lib/classification.rb43
-rw-r--r--lib/compound.rb475
-rw-r--r--lib/dataset.rb529
-rw-r--r--lib/lazar.rb96
-rw-r--r--lib/model.rb669
-rw-r--r--lib/similarity.rb128
-rw-r--r--lib/statistics.rb71
-rw-r--r--models/mutagenicity/Makefile20
-rw-r--r--models/mutagenicity/Mutagenicity-Salmonella_typhimurium.csv8310
-rw-r--r--models/mutagenicity/crossvalidation/0/test/classification831
-rw-r--r--models/mutagenicity/crossvalidation/0/test/dependent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/0/test/independent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/0/train/dependent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/0/train/dependent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/0/train/independent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/0/train/independent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/0/train/similarity_thresholds2
-rw-r--r--models/mutagenicity/crossvalidation/1/test/classification831
-rw-r--r--models/mutagenicity/crossvalidation/1/test/dependent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/1/test/independent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/1/train/dependent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/1/train/dependent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/1/train/independent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/1/train/independent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/1/train/similarity_thresholds2
-rw-r--r--models/mutagenicity/crossvalidation/2/test/classification831
-rw-r--r--models/mutagenicity/crossvalidation/2/test/dependent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/2/test/independent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/2/train/dependent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/2/train/dependent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/2/train/independent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/2/train/independent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/2/train/similarity_thresholds2
-rw-r--r--models/mutagenicity/crossvalidation/3/test/classification831
-rw-r--r--models/mutagenicity/crossvalidation/3/test/dependent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/3/test/independent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/3/train/dependent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/3/train/dependent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/3/train/independent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/3/train/independent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/3/train/similarity_thresholds2
-rw-r--r--models/mutagenicity/crossvalidation/4/test/classification831
-rw-r--r--models/mutagenicity/crossvalidation/4/test/dependent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/4/test/independent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/4/train/dependent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/4/train/dependent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/4/train/independent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/4/train/independent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/4/train/similarity_thresholds2
-rw-r--r--models/mutagenicity/crossvalidation/5/test/classification831
-rw-r--r--models/mutagenicity/crossvalidation/5/test/dependent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/5/test/independent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/5/train/dependent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/5/train/dependent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/5/train/independent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/5/train/independent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/5/train/similarity_thresholds2
-rw-r--r--models/mutagenicity/crossvalidation/6/test/classification831
-rw-r--r--models/mutagenicity/crossvalidation/6/test/dependent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/6/test/independent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/6/train/dependent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/6/train/dependent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/6/train/independent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/6/train/independent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/6/train/similarity_thresholds2
-rw-r--r--models/mutagenicity/crossvalidation/7/test/classification831
-rw-r--r--models/mutagenicity/crossvalidation/7/test/dependent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/7/test/independent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/7/train/dependent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/7/train/dependent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/7/train/independent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/7/train/independent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/7/train/similarity_thresholds2
-rw-r--r--models/mutagenicity/crossvalidation/8/test/classification831
-rw-r--r--models/mutagenicity/crossvalidation/8/test/dependent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/8/test/independent_variables831
-rw-r--r--models/mutagenicity/crossvalidation/8/train/dependent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/8/train/dependent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/8/train/independent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/8/train/independent_variables7478
-rw-r--r--models/mutagenicity/crossvalidation/8/train/similarity_thresholds2
-rw-r--r--models/mutagenicity/crossvalidation/9/test/classification830
-rw-r--r--models/mutagenicity/crossvalidation/9/test/dependent_variables830
-rw-r--r--models/mutagenicity/crossvalidation/9/test/independent_variables830
-rw-r--r--models/mutagenicity/crossvalidation/9/train/dependent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/9/train/dependent_variables7479
-rw-r--r--models/mutagenicity/crossvalidation/9/train/independent_variable_type1
-rw-r--r--models/mutagenicity/crossvalidation/9/train/independent_variables7479
-rw-r--r--models/mutagenicity/crossvalidation/9/train/similarity_thresholds2
-rw-r--r--models/mutagenicity/crossvalidation/confusion_matrices/all2
-rw-r--r--models/mutagenicity/crossvalidation/confusion_matrices/high_confidence2
-rw-r--r--models/mutagenicity/crossvalidation/confusion_matrices/low_confidence2
-rw-r--r--models/mutagenicity/crossvalidation/summaries/all5
-rw-r--r--models/mutagenicity/crossvalidation/summaries/high_confidence5
-rw-r--r--models/mutagenicity/crossvalidation/summaries/low_confidence5
-rw-r--r--models/mutagenicity/dependent_variable_name1
-rw-r--r--models/mutagenicity/dependent_variable_type1
-rw-r--r--models/mutagenicity/dependent_variable_values2
-rw-r--r--models/mutagenicity/dependent_variables8309
-rw-r--r--models/mutagenicity/ids8309
-rw-r--r--models/mutagenicity/independent_variable_names1
-rw-r--r--models/mutagenicity/independent_variable_type1
-rw-r--r--models/mutagenicity/independent_variables8309
-rw-r--r--models/mutagenicity/similarity_thresholds2
105 files changed, 208462 insertions, 1451 deletions
diff --git a/lib/array.rb b/lib/array.rb
new file mode 100644
index 0000000..55186bd
--- /dev/null
+++ b/lib/array.rb
@@ -0,0 +1,87 @@
+class Array
+
+ # Sum the size of single arrays in an array of arrays
+ # @param [Array] Array of arrays
+ # @return [Integer] Sum of size of array elements
+ def sum_size
+ self.inject(0) { |s,a|
+ if a.respond_to?('size')
+ s+=a.size
+ else
+ internal_server_error "No size available: #{a.inspect}"
+ end
+ }
+ end
+
+ # Check if the array has just one unique value.
+ # @param [Array] Array to test.
+ # @return [TrueClass,FalseClass]
+ def zero_variance?
+ return self.uniq.size == 1
+ end
+
+ # Get the median of an array
+ # @return [Numeric]
+ def median
+ sorted = self.sort
+ len = sorted.length
+ (sorted[(len - 1) / 2] + sorted[len / 2]) / 2.0
+ end
+
+ # Get the mean of an array
+ # @return [Numeric]
+ def mean
+ self.compact.inject{ |sum, el| sum + el }.to_f / self.compact.size
+ end
+
+ # Get the variance of an array
+ # @return [Numeric]
+ def sample_variance
+ m = self.mean
+ sum = self.compact.inject(0){|accum, i| accum +(i-m)**2 }
+ sum/(self.compact.length - 1).to_f
+ end
+
+ # Get the standard deviation of an array
+ # @return [Numeric]
+ def standard_deviation
+ Math.sqrt(self.sample_variance)
+ end
+
+ # Calculate dot product
+ # @param [Array]
+ # @return [Numeric]
+ def dot_product(a)
+ products = self.zip(a).map{|a, b| a * b}
+ products.inject(0) {|s,p| s + p}
+ end
+
+ # Calculate magnitude
+ # @return [Numeric]
+ def magnitude
+ squares = self.map{|x| x ** 2}
+ Math.sqrt(squares.inject(0) {|s, c| s + c})
+ end
+
+ # Convert array values for R
+ # @return [Array]
+ def for_R
+ if self.first.is_a?(String)
+ #"\"#{self.collect{|v| v.sub('[','').sub(']','')}.join(" ")}\"" # quote and remove square brackets
+ "NA"
+ else
+ self.median
+ end
+ end
+
+ # Collect array with index
+ # in analogy to each_with_index
+ def collect_with_index
+ result = []
+ self.each_with_index do |elt, idx|
+ result << yield(elt, idx)
+ end
+ result
+ end
+end
+
diff --git a/lib/classification.rb b/lib/classification.rb
index 638492b..5796ce2 100644
--- a/lib/classification.rb
+++ b/lib/classification.rb
@@ -1,29 +1,22 @@
-module OpenTox
- module Algorithm
+module Lazar
- # Classification algorithms
- class Classification
-
- # Weighted majority vote
- # @param [Array<TrueClass,FalseClass>] dependent_variables
- # @param [Array<Float>] weights
- # @return [Hash]
- def self.weighted_majority_vote dependent_variables:, independent_variables:nil, weights:, query_variables:nil
- class_weights = {}
- dependent_variables.each_with_index do |v,i|
- class_weights[v] ||= []
- class_weights[v] << weights[i] unless v.nil?
- end
- probabilities = {}
- class_weights.each do |a,w|
- probabilities[a] = w.sum/weights.sum
- end
- probabilities = probabilities.collect{|a,p| [a,weights.max*p]}.to_h
- p_max = probabilities.collect{|a,p| p}.max
- prediction = probabilities.key(p_max)
- {:value => prediction,:probabilities => probabilities}
- end
-
+ # Classification algorithms
+ class Classification
+
+ # Weighted majority vote
+ # @param [Array<0,1>] dependent_variables
+ # @param [Array<Float>] weights
+ # @return [Hash]
+ def self.weighted_majority_vote dependent_variables:, weights:
+ w = []
+ w[0] = weights.each_index.select{|i| dependent_variables[i] == 0}.collect{|i| weights[i]}
+ w[1] = weights.each_index.select{|i| dependent_variables[i] == 1}.collect{|i| weights[i]}
+ weights_sum = weights.sum.to_f
+ weights_max = weights.max.to_f
+ probabilities = []
+ probabilities[0] = weights_max*w[0].sum/weights_sum
+ probabilities[1] = weights_max*w[1].sum/weights_sum
+ probabilities
end
end
diff --git a/lib/compound.rb b/lib/compound.rb
index 6d0e075..615ea6e 100644
--- a/lib/compound.rb
+++ b/lib/compound.rb
@@ -1,296 +1,247 @@
-module OpenTox
+require 'openbabel'
- # Small molecules with defined chemical structures
- class Compound < Substance
- require_relative "unique_descriptors.rb"
- DEFAULT_FINGERPRINT = "MP2D"
+# Small molecules with defined chemical structures
+class Compound
+ DEFAULT_FINGERPRINT = "MP2D"
- field :inchi, type: String
- field :smiles, type: String
- field :inchikey, type: String
- field :names, type: Array
- field :cid, type: String
- field :png_id, type: BSON::ObjectId
- field :svg_id, type: BSON::ObjectId
- field :sdf_id, type: BSON::ObjectId
- field :fingerprints, type: Hash, default: {}
- field :default_fingerprint_size, type: Integer
-
- index({smiles: 1}, {unique: true})
-
- # Overwrites standard Mongoid method to create fingerprints before database insertion
- def self.find_or_create_by params
- compound = self.find_or_initialize_by params
- compound.default_fingerprint_size = compound.fingerprint(DEFAULT_FINGERPRINT).size
- compound.save
- compound
- end
+ def initialize smiles
+ @smiles = smiles
+ @fingerprints = {}
+ end
- # Create chemical fingerprint
- # @param [String] fingerprint type
- # @return [Array<String>]
- def fingerprint type=DEFAULT_FINGERPRINT
- unless fingerprints[type]
- return [] unless self.smiles
- if type == "MP2D" # http://openbabel.org/docs/dev/FileFormats/MolPrint2D_format.html#molprint2d-format
- fp = obconversion(smiles,"smi","mpd").strip.split("\t")
- name = fp.shift # remove Title
- fingerprints[type] = fp.uniq # no fingerprint counts
- elsif type== "MNA" # http://openbabel.org/docs/dev/FileFormats/Multilevel_Neighborhoods_of_Atoms_(MNA).html
- level = 2 # TODO: level as parameter, evaluate level 1, see paper
- fp = obconversion(smiles,"smi","mna","xL\"#{level}\"").split("\n")
- fp.shift # remove Title
- fingerprints[type] = fp
- else # standard fingerprints
- fp = OpenBabel::OBFingerprint.find_fingerprint(type)
- obmol = OpenBabel::OBMol.new
- obconversion = OpenBabel::OBConversion.new
- obconversion.set_in_format "smi"
- obconversion.read_string obmol, self.smiles
- result = OpenBabel::VectorUnsignedInt.new
- fp.get_fingerprint(obmol,result)
- # TODO: %ignore *::DescribeBits @ line 163 openbabel/scripts/openbabel-ruby.i
- #p OpenBabel::OBFingerprint.describe_bits(result)
- # convert result to a list of the bits that are set
- # from openbabel/scripts/python/pybel.py line 830
- # see also http://openbabel.org/docs/dev/UseTheLibrary/Python_Pybel.html#fingerprints
- result = result.to_a
- bitsperint = OpenBabel::OBFingerprint.getbitsperint()
- bits_set = []
- start = 1
- result.each do |x|
- i = start
- while x > 0 do
- bits_set << i if (x % 2) == 1
- x >>= 1
- i += 1
- end
- start += bitsperint
+ # Create chemical fingerprint
+ # @param [String] fingerprint type
+ # @return [Array<String>]
+ def fingerprint type=DEFAULT_FINGERPRINT
+ unless @fingerprints[type]
+ if type == "MP2D" # http://openbabel.org/docs/dev/FileFormats/MolPrint2D_format.html#molprint2d-format
+ fp = obconversion(@smiles,"smi","mpd").strip.split("\t")
+ fp.shift # remove Title
+ @fingerprints[type] = fp.uniq # no fingerprint counts
+ elsif type== "MNA" # http://openbabel.org/docs/dev/FileFormats/Multilevel_Neighborhoods_of_Atoms_(MNA).html
+ level = 2 # TODO: level as parameter, evaluate level 1, see paper
+ fp = obconversion(@smiles,"smi","mna","xL\"#{level}\"").split("\n")
+ fp.shift # remove Title
+ @fingerprints[type] = fp
+ else # standard fingerprints
+ fp = OpenBabel::OBFingerprint.find_fingerprint(type)
+ obmol = OpenBabel::OBMol.new
+ obconversion = OpenBabel::OBConversion.new
+ obconversion.set_in_format "smi"
+ obconversion.read_string obmol, @smiles
+ result = OpenBabel::VectorUnsignedInt.new
+ fp.get_fingerprint(obmol,result)
+ # TODO: %ignore *::DescribeBits @ line 163 openbabel/scripts/openbabel-ruby.i
+ #p OpenBabel::OBFingerprint.describe_bits(result)
+ # convert result to a list of the bits that are set
+ # from openbabel/scripts/python/pybel.py line 830
+ # see also http://openbabel.org/docs/dev/UseTheLibrary/Python_Pybel.html#fingerprints
+ result = result.to_a
+ bitsperint = OpenBabel::OBFingerprint.getbitsperint()
+ bits_set = []
+ start = 1
+ result.each do |x|
+ i = start
+ while x > 0 do
+ bits_set << i if (x % 2) == 1
+ x >>= 1
+ i += 1
end
- fingerprints[type] = bits_set
+ start += bitsperint
end
- save
+ @fingerprints[type] = bits_set
end
- fingerprints[type]
end
+ @fingerprints[type]
+ end
- # Calculate physchem properties
- # @param [Array<Hash>] list of descriptors
- # @return [Array<Float>]
- def calculate_properties descriptors=PhysChem::OPENBABEL
- calculated_ids = properties.keys
- # BSON::ObjectId instances are not allowed as keys in a BSON document.
- new_ids = descriptors.collect{|d| d.id.to_s} - calculated_ids
- descs = {}
- algos = {}
- new_ids.each do |id|
- descriptor = PhysChem.find id
- descs[[descriptor.library, descriptor.descriptor]] = descriptor
- algos[descriptor.name] = descriptor
- end
- # avoid recalculating Cdk features with multiple values
- descs.keys.uniq.each do |k|
- descs[k].send(k[0].downcase,k[1],self).each do |n,v|
- properties[algos[n].id.to_s] = v # BSON::ObjectId instances are not allowed as keys in a BSON document.
- end
+=begin
+ # Calculate physchem properties
+ # @param [Array<Hash>] list of descriptors
+ # @return [Array<Float>]
+ def calculate_properties descriptors=PhysChem::OPENBABEL
+ calculated_ids = properties.keys
+ # BSON::ObjectId instances are not allowed as keys in a BSON document.
+ new_ids = descriptors.collect{|d| d.id.to_s} - calculated_ids
+ descs = {}
+ algos = {}
+ new_ids.each do |id|
+ descriptor = PhysChem.find id
+ descs[[descriptor.library, descriptor.descriptor]] = descriptor
+ algos[descriptor.name] = descriptor
+ end
+ # avoid recalculating Cdk features with multiple values
+ descs.keys.uniq.each do |k|
+ descs[k].send(k[0].downcase,k[1],self).each do |n,v|
+ properties[algos[n].id.to_s] = v # BSON::ObjectId instances are not allowed as keys in a BSON document.
end
- save
- descriptors.collect{|d| properties[d.id.to_s]}
end
-
- # Match a SMARTS substructure
- # @param [String] smarts
- # @param [TrueClass,FalseClass] count matches or return true/false
- # @return [TrueClass,FalseClass,Fixnum]
- def smarts_match smarts, count=false
- obconversion = OpenBabel::OBConversion.new
- obmol = OpenBabel::OBMol.new
- obconversion.set_in_format('smi')
- obconversion.read_string(obmol,self.smiles)
- smarts_pattern = OpenBabel::OBSmartsPattern.new
- smarts.collect do |sma|
- smarts_pattern.init(sma.smarts)
- if smarts_pattern.match(obmol)
- count ? value = smarts_pattern.get_map_list.to_a.size : value = 1
- else
- value = 0
- end
- value
+ save
+ descriptors.collect{|d| properties[d.id.to_s]}
+ end
+=end
+
+ # Match a SMARTS substructure
+ # @param [String] smarts
+ # @param [TrueClass,FalseClass] count matches or return true/false
+ # @return [TrueClass,FalseClass,Fixnum]
+ def smarts_match smarts, count=false
+ obconversion = OpenBabel::OBConversion.new
+ obmol = OpenBabel::OBMol.new
+ obconversion.set_in_format('smi')
+ obconversion.read_string(obmol,@smiles)
+ smarts_pattern = OpenBabel::OBSmartsPattern.new
+ smarts.collect do |sma|
+ smarts_pattern.init(sma.smarts)
+ if smarts_pattern.match(obmol)
+ count ? value = smarts_pattern.get_map_list.to_a.size : value = 1
+ else
+ value = 0
end
+ value
end
+ end
- # Create a compound from smiles string
- # @example
- # compound = OpenTox::Compound.from_smiles("c1ccccc1")
- # @param [String] smiles
- # @return [OpenTox::Compound]
- def self.from_smiles smiles
- return nil if smiles.match(/\s/) # spaces seem to confuse obconversion and may lead to invalid smiles
- smiles = obconversion(smiles,"smi","can") # test if SMILES is correct and return canonical smiles (for compound comparisons)
- smiles.empty? ? nil : Compound.find_or_create_by(:smiles => smiles)
- end
-
- # Create a compound from InChI string
- # @param [String] InChI
- # @return [OpenTox::Compound]
- def self.from_inchi inchi
- smiles = obconversion(inchi,"inchi","can")
- smiles.empty? ? nil : Compound.find_or_create_by(:smiles => smiles)
- end
-
- # Create a compound from SDF
- # @param [String] SDF
- # @return [OpenTox::Compound]
- def self.from_sdf sdf
- # do not store sdf because it might be 2D
- Compound.from_smiles obconversion(sdf,"sdf","can")
- end
-
- # Create a compound from name. Relies on an external service for name lookups.
- # @example
- # compound = OpenTox::Compound.from_name("Benzene")
- # @param [String] name, can be also an InChI/InChiKey, CAS number, etc
- # @return [OpenTox::Compound]
- def self.from_name name
- Compound.from_smiles RestClientWrapper.get(File.join(PUBCHEM_URI,"compound","name",URI.escape(name),"property","CanonicalSMILES","TXT")).chomp
- end
+ # Create a compound from smiles string
+ # @example
+ # compound = Lazar::Compound.from_smiles("c1ccccc1")
+ # @param [String] smiles
+ # @return [Lazar::Compound]
+ def self.from_smiles smiles
+ return nil if smiles.match(/\s/) # spaces seem to confuse obconversion and may lead to invalid smiles
+ @smiles = obconversion(smiles,"smi","can") # test if SMILES is correct and return canonical smiles (for compound comparisons)
+ @smiles.empty? ? nil : @smiles
+ end
- # Get InChI
- # @return [String]
- def inchi
- unless self["inchi"]
- result = obconversion(smiles,"smi","inchi")
- update(:inchi => result.chomp) if result and !result.empty?
- end
- self["inchi"]
- end
+ # Create a compound from InChI string
+ # @param [String] InChI
+ # @return [OpenTox::Compound]
+ def self.from_inchi inchi
+ @smiles = obconversion(inchi,"inchi","can")
+ @smiles.empty? ? nil : @smiles
+ end
- # Get InChIKey
- # @return [String]
- def inchikey
- update(:inchikey => obconversion(smiles,"smi","inchikey")) unless self["inchikey"]
- self["inchikey"]
- end
+ # Create a compound from SDF
+ # @param [String] SDF
+ # @return [OpenTox::Compound]
+ def self.from_sdf sdf
+ # do not store sdf because it might be 2D
+ Compound.from_smiles obconversion(sdf,"sdf","can")
+ end
- # Get (canonical) smiles
- # @return [String]
- def smiles
- update(:smiles => obconversion(self["smiles"],"smi","can")) unless self["smiles"]
- self["smiles"]
- end
+ # Create a compound from name. Relies on an external service for name lookups.
+ # @example
+ # compound = OpenTox::Compound.from_name("Benzene")
+ # @param [String] name, can be also an InChI/InChiKey, CAS number, etc
+ # @return [OpenTox::Compound]
+ def self.from_name name
+ Compound.from_smiles RestClientWrapper.get(File.join(PUBCHEM_URI,"compound","name",URI.escape(name),"property","CanonicalSMILES","TXT")).chomp
+ end
- # Get SDF
- # @return [String]
- def sdf
- if self.sdf_id.nil?
- sdf = obconversion(smiles,"smi","sdf")
- file = Mongo::Grid::File.new(sdf, :filename => "#{id}.sdf",:content_type => "chemical/x-mdl-sdfile")
- sdf_id = $gridfs.insert_one file
- update :sdf_id => sdf_id
- end
- $gridfs.find_one(_id: self.sdf_id).data
- end
+ # Get InChI
+ # @return [String]
+ def inchi
+ obconversion(@smiles,"smi","inchi")
+ end
- # Get SVG image
- # @return [image/svg] Image data
- def svg
- if self.svg_id.nil?
- svg = obconversion(smiles,"smi","svg")
- file = Mongo::Grid::File.new(svg, :filename => "#{id}.svg", :content_type => "image/svg")
- update(:svg_id => $gridfs.insert_one(file))
- end
- $gridfs.find_one(_id: self.svg_id).data
- end
+ # Get InChIKey
+ # @return [String]
+ def inchikey
+ obconversion(@smiles,"smi","inchikey")
+ end
- # Get png image
- # @example
- # image = compound.png
- # @return [image/png] Image data
- def png
- if self.png_id.nil?
- png = obconversion(smiles,"smi","_png2")
- file = Mongo::Grid::File.new(Base64.encode64(png), :filename => "#{id}.png", :content_type => "image/png")
- update(:png_id => $gridfs.insert_one(file))
- end
- Base64.decode64($gridfs.find_one(_id: self.png_id).data)
- end
+ # Get SDF
+ # @return [String]
+ def sdf
+ obconversion(smiles,"smi","sdf")
+ end
- # Get all known compound names. Relies on an external service for name lookups.
- # @example
- # names = compound.names
- # @return [Array<String>]
- def names
- update(:names => RestClientWrapper.get(File.join(PUBCHEM_URI,"compound","smiles",URI.escape(smiles),"synonyms","TXT")).split("\n")) #unless self["names"]
- self["names"]
- end
+ # Get SVG image
+ # @return [image/svg] Image data
+ def svg
+ obconversion(smiles,"smi","svg")
+ end
- # Get PubChem Compound Identifier (CID), obtained via REST call to PubChem
- # @return [String]
- def cid
- update(:cid => RestClientWrapper.post(File.join(PUBCHEM_URI, "compound", "inchi", "cids", "TXT"),{:inchi => inchi}).strip) unless self["cid"]
- self["cid"]
- end
-
- # Convert mmol to mg
- # @return [Float] value in mg
- def mmol_to_mg mmol
- mmol.to_f*molecular_weight
- end
+ # Get png image
+ # @example
+ # image = compound.png
+ # @return [image/png] Image data
+ def png
+ obconversion(smiles,"smi","_png2")
+ end
- # Convert mg to mmol
- # @return [Float] value in mmol
- def mg_to_mmol mg
- mg.to_f/molecular_weight
- end
-
- # Calculate molecular weight of Compound with OB and store it in compound object
- # @return [Float] molecular weight
- def molecular_weight
- mw_feature = PhysChem.find_or_create_by(:name => "Openbabel.MW")
- calculate_properties([mw_feature]).first
- end
+ # Get all known compound names. Relies on an external service for name lookups.
+ # @example
+ # names = compound.names
+ # @return [Array<String>]
+ def names
+ RestClientWrapper.get(File.join(PUBCHEM_URI,"compound","smiles",URI.escape(smiles),"synonyms","TXT")).split("\n")
+ end
- private
+ # Get PubChem Compound Identifier (CID), obtained via REST call to PubChem
+ # @return [String]
+ def cid
+ RestClientWrapper.post(File.join(PUBCHEM_URI, "compound", "inchi", "cids", "TXT"),{:inchi => inchi}).strip
+ end
+
+ # Convert mmol to mg
+ # @return [Float] value in mg
+ def mmol_to_mg mmol
+ mmol.to_f*molecular_weight
+ end
- def self.obconversion(identifier,input_format,output_format,option=nil)
- obconversion = OpenBabel::OBConversion.new
- obconversion.set_options(option, OpenBabel::OBConversion::OUTOPTIONS) if option
- obmol = OpenBabel::OBMol.new
- obconversion.set_in_and_out_formats input_format, output_format
- return nil if identifier.nil?
- obconversion.read_string obmol, identifier
- case output_format
- when /smi|can|inchi/
- obconversion.write_string(obmol).split(/\s/).first
- when /sdf/
- # TODO: find disconnected structures
- # strip_salts
- # separate
- obmol.add_hydrogens
- builder = OpenBabel::OBBuilder.new
- builder.build(obmol)
+ # Convert mg to mmol
+ # @return [Float] value in mmol
+ def mg_to_mmol mg
+ mg.to_f/molecular_weight
+ end
+
+ # Calculate molecular weight of Compound with OB and store it in compound object
+ # @return [Float] molecular weight
+ def molecular_weight
+ mw_feature = PhysChem.find_or_create_by(:name => "Openbabel.MW")
+ calculate_properties([mw_feature]).first
+ end
- sdf = obconversion.write_string(obmol)
+ def self.obconversion(identifier,input_format,output_format,option=nil)
+ obconversion = OpenBabel::OBConversion.new
+ obconversion.set_options(option, OpenBabel::OBConversion::OUTOPTIONS) if option
+ obmol = OpenBabel::OBMol.new
+ obconversion.set_in_and_out_formats input_format, output_format
+ return nil if identifier.nil?
+ obconversion.read_string obmol, identifier
+ case output_format
+ when /smi|can|inchi/
+ obconversion.write_string(obmol).split(/\s/).first
+ when /sdf/
+ # TODO: find disconnected structures
+ # strip_salts
+ # separate
+ obmol.add_hydrogens
+ builder = OpenBabel::OBBuilder.new
+ builder.build(obmol)
+
+ sdf = obconversion.write_string(obmol)
print sdf
+ if sdf.match(/.nan/)
+
+ #warn "3D generation failed for compound #{identifier}, trying to calculate 2D structure"
+ obconversion.set_options("gen2D", OpenBabel::OBConversion::GENOPTIONS)
+ sdf = obconversion.write_string(obmol)
if sdf.match(/.nan/)
-
- #warn "3D generation failed for compound #{identifier}, trying to calculate 2D structure"
- obconversion.set_options("gen2D", OpenBabel::OBConversion::GENOPTIONS)
+ #warn "2D generation failed for compound #{identifier}, rendering without coordinates."
+ obconversion.remove_option("gen2D", OpenBabel::OBConversion::GENOPTIONS)
sdf = obconversion.write_string(obmol)
- if sdf.match(/.nan/)
- #warn "2D generation failed for compound #{identifier}, rendering without coordinates."
- obconversion.remove_option("gen2D", OpenBabel::OBConversion::GENOPTIONS)
- sdf = obconversion.write_string(obmol)
- end
end
- sdf
- else
- obconversion.write_string(obmol)
end
+ sdf
+ else
+ obconversion.write_string(obmol)
end
+ end
- def obconversion(identifier,input_format,output_format,option=nil)
- self.class.obconversion(identifier,input_format,output_format,option)
- end
+ def obconversion(identifier,input_format,output_format,option=nil)
+ self.class.obconversion(identifier,input_format,output_format,option)
end
+
end
diff --git a/lib/dataset.rb b/lib/dataset.rb
index 1d6b56c..8cb343f 100644
--- a/lib/dataset.rb
+++ b/lib/dataset.rb
@@ -1,234 +1,76 @@
-require 'csv'
-require 'tempfile'
-require 'digest/md5'
-
-module OpenTox
-
- # Collection of substances and features
- class Dataset
-
- field :data_entries, type: Array, default: [] #substance,feature,value
- field :warnings, type: Array, default: []
- field :source, type: String
- field :md5, type: String
-
- # Readers
-
- # Get all compounds
- # @return [Array<OpenTox::Compound>]
- def compounds
- substances.select{|s| s.is_a? Compound}
- end
-
- # Get all nanoparticles
- # @return [Array<OpenTox::Nanoparticle>]
- def nanoparticles
- substances.select{|s| s.is_a? Nanoparticle}
- end
-
- # Get all substances
- # @return [Array<OpenTox::Substance>]
- def substances
- @substances ||= data_entries.collect{|row| OpenTox::Substance.find row[0]}.uniq
- @substances
- end
-
- # Get all features
- # @return [Array<OpenTox::Feature>]
- def features
- @features ||= data_entries.collect{|row| OpenTox::Feature.find(row[1])}.uniq
- @features
- end
-
- # Get all values for a given substance and feature
- # @param [OpenTox::Substance,BSON::ObjectId,String] substance or substance id
- # @param [OpenTox::Feature,BSON::ObjectId,String] feature or feature id
- # @return [Array<TrueClass,FalseClass,Float>] values
- def values substance,feature
- substance = substance.id if substance.is_a? Substance
- feature = feature.id if feature.is_a? Feature
- substance = BSON::ObjectId.from_string(substance) if substance.is_a? String
- feature = BSON::ObjectId.from_string(feature) if feature.is_a? String
- data_entries.select{|row| row[0] == substance and row[1] == feature}.collect{|row| row[2]}
- end
-
- # Get OriginalId features
- # @return [Array<OpenTox::OriginalId>] original ID features (merged datasets may have multiple original IDs)
- def original_id_features
- features.select{|f| f.is_a?(OriginalId)}
- end
-
- # Get OriginalSmiles features
- # @return [Array<OpenTox::OriginalSmiles>] original smiles features (merged datasets may have multiple original smiles)
- def original_smiles_features
- features.select{|f| f.is_a?(OriginalSmiles)}
- end
-
- # Get Warnings features
- # @return [Array<OpenTox::Warnings>] warnings features (merged datasets may have multiple warnings)
- def warnings_features
- features.select{|f| f.is_a?(Warnings)}
- end
-
- # Get Confidence feature
- # @return [OpenTox::Confidence] confidence feature
- def confidence_feature
- features.select{|f| f.is_a?(Confidence)}.first
- end
-
- # Get nominal and numeric bioactivity features
- # @return [Array<OpenTox::NominalBioActivity,OpenTox::NumericBioActivity>]
- def bioactivity_features
- features.select{|f| f._type.match(/BioActivity/)}
- end
-
- # Get nominal and numeric bioactivity features
- # @return [Array<OpenTox::NominalBioActivity,OpenTox::NumericBioActivity>]
- def transformed_bioactivity_features
- features.select{|f| f._type.match(/Transformed.*BioActivity/)}
- end
-
- # Get nominal and numeric substance property features
- # @return [Array<OpenTox::NominalSubstanceProperty,OpenTox::NumericSubstanceProperty>]
- def substance_property_features
- features.select{|f| f._type.match("SubstanceProperty")}
- end
-
- # Get nominal and numeric prediction features
- # @return [Array<OpenTox::NominalLazarPrediction,OpenTox::NumericLazarPrediction>]
- def prediction_feature
- features.select{|f| f._type.match(/Prediction$/)}.first
- end
-
- # Get supporting nominal and numeric prediction features (class probabilities, prediction interval)
- # @return [Array<OpenTox::LazarPredictionProbability,OpenTox::LazarPredictionInterval>]
- def prediction_supporting_features
- features.select{|f| f.is_a?(LazarPredictionProbability) or f.is_a?(LazarPredictionInterval)}
- end
-
- # Get nominal and numeric merged features
- # @return [Array<OpenTox::MergedNominalBioActivity,OpenTox::MergedNumericBioActivity>]
- def merged_features
- features.select{|f| f._type.match("Merged")}
- end
-
- # Writers
-
- # Add a value for a given substance and feature
- # @param [OpenTox::Substance,BSON::ObjectId,String] substance or substance id
- # @param [OpenTox::Feature,BSON::ObjectId,String] feature or feature id
- # @param [TrueClass,FalseClass,Float]
- def add(substance,feature,value)
- substance = substance.id if substance.is_a? Substance
- feature = feature.id if feature.is_a? Feature
- data_entries << [substance,feature,value] if substance and feature and value
- end
-
- # Parsers
-
- # Create a dataset from CSV file
- # @param [File] Input file with the following format:
- # - ID column (optional): header containing "ID" string, arbitrary ID values
- # - SMILES/InChI column: header indicating "SMILES" or "InChI", Smiles or InChI strings
- # - one or more properties column(s): header with property name(s), property values
- # files with a single property column are read as BioActivities (i.e. dependent variable)
- # files with multiple property columns are read as SubstanceProperties (i.e. independent variables)
- # @return [OpenTox::Dataset]
- def self.from_csv_file file
- md5 = Digest::MD5.hexdigest(File.read(file)) # use hash to identify identical files
- dataset = self.find_by(:md5 => md5)
- if dataset
- $logger.debug "Found #{file} in the database (id: #{dataset.id}, md5: #{dataset.md5}), skipping import."
- else
- $logger.debug "Parsing #{file}."
- table = nil
- sep = ","
- ["\t",";"].each do |s| # guess alternative CSV separator
- if File.readlines(file).first.match(/#{s}/)
- sep = s
- break
- end
- end
- table = CSV.read file, :col_sep => sep, :skip_blanks => true, :encoding => 'windows-1251:utf-8'
- if table
- dataset = self.new(:source => file, :name => File.basename(file,".*"), :md5 => md5)
- dataset.parse_table table
- else
- raise ArgumentError, "#{file} is not a valid CSV/TSV file. Could not find "," ";" or TAB as column separator."
- end
- end
- dataset
- end
-
- # Create a dataset from CSV with descriptor values file
- # @param [File] Input file with the following format:
- # - ID column: header containing arbitrary string, arbitrary ID values
- # - properties columns: header with property names, property values (i.e. independent variables)
- # - bioactivity column (last column): header with bioactivity name, bioactivity values (i.e. dependent variable)
- # @param [String] Descriptor type
- # @return [OpenTox::Dataset]
- def self.from_descriptor_csv_file file, category
- md5 = Digest::MD5.hexdigest(File.read(file)) # use hash to identify identical files
- dataset = self.find_by(:md5 => md5)
- #dataset = nil
- if dataset
- $logger.debug "Found #{file} in the database (id: #{dataset.id}, md5: #{dataset.md5}), skipping import."
- else
- $logger.debug "Parsing #{file}."
- p "Parsing #{file}."
- table = nil
- sep = ","
- ["\t",";"].each do |s| # guess alternative CSV separator
- if File.readlines(file).first.match(/#{s}/)
- sep = s
- break
- end
- end
- table = CSV.read file, :col_sep => sep, :skip_blanks => true, :encoding => 'windows-1251:utf-8'
- raise ArgumentError, "#{file} is not a valid CSV/TSV file. Could not find ',' ';' or TAB as column separator." unless table
- dataset = self.new(:source => file, :name => File.basename(file,".*"), :md5 => md5)
-
- # features
- feature_names = table.shift.collect{|f| f.strip}
- raise ArgumentError, "Duplicated features in table header." unless feature_names.size == feature_names.uniq.size
-
- original_id = OriginalId.find_or_create_by(:dataset_id => dataset.id,:name => feature_names.shift)
-
- bioactivity_feature_name = feature_names.pop
- values = table.collect{|row| val=row.last.to_s.strip; val.blank? ? nil : val }.uniq.compact
- types = values.collect{|v| v.numeric? ? true : false}.uniq
- if values.size > 5 and types.size == 1 and types.first == true # 5 max classes
- bioactivity_feature = NumericBioActivity.find_or_create_by(:name => bioactivity_feature_name)
- else
- bioactivity_feature = NominalBioActivity.find_or_create_by(:name => bioactivity_feature_name, :accept_values => values.sort)
- end
-
- # substances and values
+require 'matrix'
+
+class Dataset
+
+ def initialize file
+ @dir = File.dirname file
+ @dependent_variable_type = File.read(File.join(@dir,"dependent_variable_type")).chomp
+ if @dependent_variable_type == "binary"
+ @dependent_variable_values = {}
+ File.readlines(File.join(@dir,"dependent_variable_values")).each_with_index{|v,i| @dependent_variable_values[v.chomp] = i}
+ end
+ @independent_variable_type = File.read(File.join(@dir,"independent_variable_type")).chomp
+ @lines = File.readlines(file)
+ @header = @lines.shift.split(",")
+ @header.first.match(/ID/i) ? @has_id = true : @has_id = false
+ @dependent_variable_name = @header.pop
+ @ids = []
+ @dependent_variables = []
+ @independent_variables = []
+ @independent_variable_names = []
+ end
- table.each_with_index do |vals,i|
+ def print_variables
+ File.open(File.join(@dir,"ids"),"w+") { |f| f.puts @ids.join("\n") }
+ File.open(File.join(@dir,"dependent_variable_name"),"w+") { |f| f.puts @dependent_variable_name }
+ File.open(File.join(@dir,"dependent_variables"),"w+") { |f| f.puts @dependent_variables.join("\n") }
+ File.open(File.join(@dir,"independent_variable_names"),"w+") { |f| f.puts @independent_variable_names.join(",") }
+ File.open(File.join(@dir,"independent_variables"),"w+") { |f| @independent_variables.each{|row| f.puts row.join(",")} }
+ end
- original_id_value = vals.shift.to_s.strip
- bioactivity_value = vals.pop.to_s.strip
- substance = Substance.new
- dataset.add substance, original_id, original_id_value
+ def scale_independent_variables file
+ @header.shift if @has_id
+ @independent_variable_names = @header
+ @lines.each_with_index do |line,i|
+ items = line.chomp.split(",")
+ @ids << items.shift
+ if @dependent_variable_type == "binary"
+ @dependent_variables << @dependent_variable_values[items.pop]
+ elsif @dependent_variable_type == "numeric"
+ @dependent_variables << items.pop.to_f
+ end
+ @independent_variables << items.collect{|i| i.to_f}
+ end
+ @independent_variables = Matrix[ *@independent_variables ]
+ columns = @independent_variables.column_vectors
+ @independent_variable_means = columns.collect{|c| c.to_a.mean}
+ @independent_variable_standard_deviations = columns.collect{|c| c.to_a.standard_deviation}
+ scaled_columns = []
+ columns.each_with_index{|col,i| scaled_columns << col.collect{|v| v ? (v-@independent_variable_means[i])/@independent_variable_standard_deviations[i] : nil}}
+ @independent_variables = Matrix.columns(scaled_columns).to_a
+ print_variables
+ File.open(File.join(@dir,"means"),"w+") { |f| f.puts @independent_variable_means.join(",") }
+ File.open(File.join(@dir,"standard_deviations"),"w+") { |f| f.puts @independent_variable_standard_deviations.join(",") }
+ end
- vals.each_with_index do |v,j|
- if v.blank?
- warnings << "Empty value for compound '#{identifier}' (#{original_id_value}) and feature '#{feature_names[j]}'."
- next
- else
- property = NumericSubstanceProperty.find_or_create_by(:name => feature_names[j],:category => category)
- substance.properties[property.id.to_s] = v.to_f
- end
- end
- substance.save
- dataset.add substance, bioactivity_feature, bioactivity_value
- end
- dataset.save
+ def fingerprint_independent_variables file, fingerprint_type="MP2D"
+ fingerprints = []
+ @lines.each_with_index do |line,i|
+ items = line.chomp.split(",")
+ @has_id ? @ids << items.shift : @ids << i
+ if @dependent_variable_type == "binary"
+ @dependent_variables << @dependent_variable_values[items.pop]
+ elsif @dependent_variable_type == "numeric"
+ @dependent_variables << items.pop.to_f
end
- dataset
+ @independent_variables << [items[0]] + Compound.new(items[0]).fingerprint(fingerprint_type)
end
+ @independent_variable_names = ["Canonical Smiles"] + fingerprints.flatten.sort.uniq
+ print_variables
+ end
+end
+=begin
# Create a dataset from SDF file
# files with a single data field are read as BioActivities (i.e. dependent variable)
# files with multiple data fields are read as SubstanceProperties (i.e. independent variable)
@@ -325,178 +167,6 @@ module OpenTox
dataset
end
- # Parse data in tabular format (e.g. from csv)
- # does a lot of guesswork in order to determine feature types
- # @param [Array<Array>]
- def parse_table table
-
- # features
- feature_names = table.shift.collect{|f| f.strip}
- raise ArgumentError, "Duplicated features in table header." unless feature_names.size == feature_names.uniq.size
-
- if feature_names[0] !~ /SMILES|InChI/i # check ID column
- original_id = OriginalId.find_or_create_by(:dataset_id => self.id,:name => feature_names.shift)
- else
- original_id = OriginalId.find_or_create_by(:dataset_id => self.id,:name => "LineID")
- end
-
- compound_format = feature_names.shift
- raise ArgumentError, "#{compound_format} is not a supported compound format. Accepted formats: SMILES, InChI." unless compound_format =~ /SMILES|InChI/i
- original_smiles = OriginalSmiles.find_or_create_by(:dataset_id => self.id) if compound_format.match(/SMILES/i)
-
- numeric = []
- features = []
-
- # guess feature types
- bioactivity = true if feature_names.size == 1
-
- feature_names.each_with_index do |f,i|
- original_id.name.match(/LineID$/) ? j = i+1 : j = i+2
- values = table.collect{|row| val=row[j].to_s.strip; val.blank? ? nil : val }.uniq.compact
- types = values.collect{|v| v.numeric? ? true : false}.uniq
- feature = nil
- if values.size == 0 # empty feature
- elsif values.size > 5 and types.size == 1 and types.first == true # 5 max classes
- numeric[i] = true
- bioactivity ? feature = NumericBioActivity.find_or_create_by(:name => f) : feature = NumericSubstanceProperty.find_or_create_by(:name => f)
- else
- numeric[i] = false
- bioactivity ? feature = NominalBioActivity.find_or_create_by(:name => f, :accept_values => values.sort) : feature = NominalSubstanceProperty.find_or_create_by(:name => f, :accept_values => values.sort)
- end
- features << feature if feature
- end
-
- # substances and values
-
- all_substances = []
- table.each_with_index do |vals,i|
- original_id.name.match(/LineID$/) ? original_id_value = i+1 : original_id_value = vals.shift.to_s.strip
- identifier = vals.shift.strip
- begin
- case compound_format
- when /SMILES/i
- substance = Compound.from_smiles(identifier)
- add substance, original_smiles, identifier
- when /InChI/i
- substance = Compound.from_inchi(identifier)
- end
- rescue
- substance = nil
- end
-
- if substance.nil? # compound parsers may return nil
- warnings << "Cannot parse #{compound_format} compound '#{identifier}' at line #{i+2} of #{source}, all entries are ignored."
- next
- end
-
- all_substances << substance
- add substance, original_id, original_id_value
-
- vals.each_with_index do |v,j|
- if v.blank?
- warnings << "Empty value for compound '#{identifier}' (#{original_id_value}) and feature '#{feature_names[j]}'."
- next
- elsif numeric[j]
- v = v.to_f
- else
- v = v.strip
- end
- add substance, features[j], v
- end
- end
-
- warnings_feature = Warnings.find_or_create_by(:dataset_id => id)
- all_substances.duplicates.each do |substance|
- positions = []
- all_substances.each_with_index{|c,i| positions << i+1 if !c.blank? and c.smiles and c.smiles == substance.smiles}
- all_substances.select{|s| s.smiles == substance.smiles}.each do |s|
- add s, warnings_feature, "Duplicated compound #{substance.smiles} at rows #{positions.join(', ')}. Entries are accepted, assuming that measurements come from independent experiments."
- end
- end
- save
- end
-
- # Serialisation
-
- # Convert dataset into csv formatted training data
- # @return [String]
- def to_training_csv
-
- export_features = merged_features
- export_features = transformed_bioactivity_features if export_features.empty?
- export_features = bioactivity_features if export_features.empty?
- export_feature = export_features.first
-
- header = ["Canonical SMILES"]
- header << bioactivity_features.first.name # use original bioactivity name instead of long merged name
- csv = [header]
-
- substances.each do |substance|
- nr_activities = values(substance,bioactivity_features.first).size
- (0..nr_activities-1).each do |n| # new row for each value
- row = [substance.smiles]
- row << values(substance,export_feature)[n]
- csv << row
- end
- end
- csv.collect{|r| r.join(",")}.join("\n")
- end
-
- # Convert lazar prediction dataset to csv format
- # @return [String]
- def to_prediction_csv
-
- compound = substances.first.is_a? Compound
- header = ["ID"]
- header << "Original SMILES" if compound
- compound ? header << "Canonical SMILES" : header << "Name"
- header << "Prediction" if prediction_feature
- header << "Confidence" if confidence_feature
- header += prediction_supporting_features.collect{|f| f.name}
- header << "Measurements"
- csv = [header]
-
- substances.each do |substance|
- row = original_id_features.collect{|f| values(substance,f).join(" ")}
- row += original_smiles_features.collect{|f| values(substance,f).join(" ")} if compound
- compound ? row << substance.smiles : row << substance.name
- row << values(substance,prediction_feature).join(" ")
- row << values(substance,confidence_feature).join(" ")
- row += prediction_supporting_features.collect{|f| values(substance,f).join(" ")}
- row << values(substance,bioactivity_features[0]).join(" ")
- csv << row
- end
- csv.collect{|r| r.join(",")}.join("\n")
- end
-
- # Export fingerprints in csv format
- # @return [String]
- def to_fingerprint_csv type=Compound::DEFAULT_FINGERPRINT
-
- fingerprints = substances.collect{|s| s.fingerprints[type]}.flatten.sort.uniq
- export_features = merged_features
- export_features = transformed_bioactivity_features if export_features.empty?
- export_features = bioactivity_features if export_features.empty?
- export_feature = export_features.first
-
- header = ["Canonical SMILES"]
- header += fingerprints
- header << bioactivity_features.first.name # use original bioactivity name instead of long merged name
- csv = [header]
-
- substances.each do |substance|
- nr_activities = values(substance,bioactivity_features.first).size
- (0..nr_activities-1).each do |n| # new row for each value
- row = [substance.smiles]
- fingerprints.each do |f|
- substance.fingerprints[type].include?(f) ? row << 1 : row << 0
- end
- row << values(substance,export_feature)[n]
- csv << row
- end
- end
- csv.collect{|r| r.join(",")}.join("\n")
- end
# Convert dataset to SDF format
# @return [String] SDF string
@@ -520,70 +190,6 @@ module OpenTox
sdf
end
- # Get lazar predictions from a dataset
- # @return [Hash] predictions
- def predictions
- predictions = {}
- substances.each do |s|
- predictions[s] ||= {}
- predictions[s][:value] = values(s,prediction_feature).first
- #predictions[s][:warnings] = []
- #warnings_features.each { |w| predictions[s][:warnings] += values(s,w) }
- predictions[s][:confidence] = values(s,confidence_feature).first
- if predictions[s][:value] and prediction_feature.is_a? NominalLazarPrediction
- prediction_feature.accept_values.each do |v|
- f = LazarPredictionProbability.find_by(:name => v, :model_id => prediction_feature.model_id, :training_feature_id => prediction_feature.training_feature_id)
- predictions[s][:probabilities] ||= {}
- predictions[s][:probabilities][v] = values(s,f).first
- end
- end
- end
- predictions
- end
-
- # Dataset operations
-
- # Copy a dataset
- # @return OpenTox::Dataset dataset copy
- def copy
- dataset = Dataset.new
- dataset.data_entries = data_entries
- dataset.warnings = warnings
- dataset.name = name
- dataset.source = id.to_s
- dataset.save
- dataset
- end
-
- # Split a dataset into n folds
- # @param [Integer] number of folds
- # @return [Array] Array with folds [training_dataset,test_dataset]
- def folds n
- $logger.debug "Creating #{n} folds for #{name}."
- len = self.substances.size
- indices = (0..len-1).to_a.shuffle
- mid = (len/n)
- chunks = []
- start = 0
- 1.upto(n) do |i|
- last = start+mid
- last = last-1 unless len%n >= i
- test_idxs = indices[start..last] || []
- test_substances = test_idxs.collect{|i| substances[i].id}
- training_idxs = indices-test_idxs
- training_substances = training_idxs.collect{|i| substances[i].id}
- chunk = [training_substances,test_substances].collect do |substances|
- self.class.create(
- :name => "#{self.name} (Fold #{i-1})",
- :source => self.id,
- :data_entries => data_entries.select{|row| substances.include? row[0]}
- )
- end
- start = last+1
- chunks << chunk
- end
- chunks
- end
# Merge an array of datasets
# @param [Array<OpenTox::Dataset>] datasets Datasets to be merged
@@ -634,3 +240,4 @@ module OpenTox
end
end
+=end
diff --git a/lib/lazar.rb b/lib/lazar.rb
index e77de9d..2cc1321 100644
--- a/lib/lazar.rb
+++ b/lib/lazar.rb
@@ -1,52 +1,5 @@
-require 'rubygems'
-require "bundler/setup"
-require "rest-client"
-require 'addressable'
-require 'yaml'
-require 'json'
-require 'logger'
-require 'mongoid'
-require 'rserve'
-require "nokogiri"
-require "base64"
-require 'openbabel'
-
-# Environment setup
-ENV["LAZAR_ENV"] ||= "production"
-raise "Incorrect lazar environment variable LAZAR_ENV '#{ENV["LAZAR_ENV"]}', please set it to 'production' or 'development'." unless ENV["LAZAR_ENV"].match(/production|development/)
-
-ENV["MONGOID_ENV"] = ENV["LAZAR_ENV"]
-ENV["RACK_ENV"] = ENV["LAZAR_ENV"] # should set sinatra environment
-# CH: this interferes with /etc/hosts on my machine
-# search for a central mongo database in use
-# http://opentox.github.io/installation/2017/03/07/use-central-mongodb-in-docker-environment
-# CENTRAL_MONGO_IP = `grep -oP '^\\d{1,3}\\.\\d{1,3}\\.\\d{1,3}\\.\\d{1,3}(?=.*mongodb)' /etc/hosts`.chomp
-Mongoid.load_configuration({
- :clients => {
- :default => {
- :database => ENV["LAZAR_ENV"],
- #:hosts => (CENTRAL_MONGO_IP.blank? ? ["localhost:27017"] : ["#{CENTRAL_MONGO_IP}:27017"]),
- :hosts => ["localhost:27017"]
- }
- }
-})
-Mongoid.raise_not_found_error = false # return nil if no document is found
-#$mongo = Mongo::Client.new("mongodb://#{(CENTRAL_MONGO_IP.blank? ? "127.0.0.1" : CENTRAL_MONGO_IP)}:27017/#{ENV['LAZAR_ENV']}")
-$mongo = Mongo::Client.new("mongodb://127.0.0.1:27017/#{ENV['LAZAR_ENV']}")
-$gridfs = $mongo.database.fs
-
-# Logger setup
-STDOUT.sync = true # for redirection, etc see http://stackoverflow.com/questions/8549443/why-doesnt-logger-output-to-stdout-get-redirected-to-files
-$logger = Logger.new STDOUT # STDERR did not work on my development machine (CH)
-case ENV["LAZAR_ENV"]
-when "production"
- $logger.level = Logger::WARN
- Mongo::Logger.level = Logger::WARN
-when "development"
- $logger.level = Logger::DEBUG
- Mongo::Logger.level = Logger::WARN
-end
-
+require 'fileutils'
+=begin
# R setup
rlib = File.expand_path(File.join(File.dirname(__FILE__),"..","R"))
# should work on POSIX including os x
@@ -72,33 +25,32 @@ suppressPackageStartupMessages({
"
PUBCHEM_URI = "https://pubchem.ncbi.nlm.nih.gov/rest/pug/"
-CHEMBL_URI = "https://www.ebi.ac.uk/chembl/api/data/molecule/"
-
-# OpenTox classes and includes
-CLASSES = ["Feature","Substance","Dataset","CrossValidation","LeaveOneOutValidation","RepeatedCrossValidation"]# Algorithm and Models are modules
+=end
[ # be aware of the require sequence as it affects class/method overwrites
- "overwrite.rb",
- "rest-client-wrapper.rb",
- "opentox.rb",
- "feature.rb",
- "physchem.rb",
- "substance.rb",
+ "array.rb",
+# "overwrite.rb",
+# "rest-client-wrapper.rb",
+# "opentox.rb",
+# "feature.rb",
+# "physchem.rb",
+# "substance.rb",
"compound.rb",
- "nanoparticle.rb",
+# "nanoparticle.rb",
"dataset.rb",
- "algorithm.rb",
+# "algorithm.rb",
"similarity.rb",
- "feature_selection.rb",
+# "feature_selection.rb",
"model.rb",
- "classification.rb",
- "regression.rb",
- "caret.rb",
- "validation-statistics.rb",
- "validation.rb",
- "train-test-validation.rb",
- "leave-one-out-validation.rb",
- "crossvalidation.rb",
- "download.rb",
- "import.rb",
+ "statistics.rb",
+# "classification.rb",
+# "regression.rb",
+# "caret.rb",
+# "validation-statistics.rb",
+# "validation.rb",
+# "train-test-validation.rb",
+# "leave-one-out-validation.rb",
+# "crossvalidation.rb",
+# "download.rb",
+# "import.rb",
].each{ |f| require_relative f }
diff --git a/lib/model.rb b/lib/model.rb
index 07759c5..44e0e50 100644
--- a/lib/model.rb
+++ b/lib/model.rb
@@ -1,570 +1,129 @@
-module OpenTox
-
- module Model
-
- class Lazar
-
- include OpenTox
- include Mongoid::Document
- include Mongoid::Timestamps
- store_in collection: "models"
-
- attr_writer :independent_variables # store in GridFS to avoid Mongo database size limit problems
-
- field :name, type: String
- field :creator, type: String, default: __FILE__
- field :algorithms, type: Hash, default:{}
- field :training_dataset_id, type: BSON::ObjectId
- field :substance_ids, type: Array, default:[]
- field :prediction_feature_id, type: BSON::ObjectId
- field :dependent_variables, type: Array, default:[]
- field :descriptor_ids, type:Array, default:[]
- field :independent_variables_id, type: BSON::ObjectId
- field :fingerprints, type: Array, default:[]
- field :descriptor_weights, type: Array, default:[]
- field :descriptor_means, type: Array, default:[]
- field :descriptor_sds, type: Array, default:[]
- field :scaled_variables, type: Array, default:[]
- field :version, type: Hash, default:{}
-
- # Create a lazar model
- # @param [OpenTox::Dataset] training_dataset
- # @param [OpenTox::Feature, nil] prediction_feature
- # By default the first feature of the training dataset will be predicted, specify a prediction_feature if you want to predict another feature
- # @param [Hash, nil] algorithms
- # Default algorithms will be used, if no algorithms parameter is provided. The algorithms hash has the following keys: :descriptors (specifies the descriptors to be used for similarity calculations and local QSAR models), :similarity (similarity algorithm and thresholds for predictions with high and low confidence), :feature_selection (feature selection algorithm), :prediction (local QSAR algorithm). Default parameters are used for unspecified keys.
- #
- # @return [OpenTox::Model::Lazar]
- def self.create prediction_feature:nil, training_dataset:, algorithms:{}
- raise ArgumentError, "Please provide a training_dataset and a optional prediction_feature." unless prediction_feature or training_dataset
- prediction_feature ||= training_dataset.features.select{|f| f.is_a? NumericBioActivity or f.is_a? NominalBioActivity}.first unless prediction_feature
-
- # guess model type
- prediction_feature.is_a?(NumericBioActivity) ? model = LazarRegression.new : model = LazarClassification.new
-
- model.prediction_feature_id = prediction_feature.id
- model.training_dataset_id = training_dataset.id
- model.name = training_dataset.name
-
- # git or gem versioning
- dir = File.dirname(__FILE__)
- path = File.expand_path("../", File.expand_path(dir))
- if Dir.exists?(dir+"/.git")
- commit = `git rev-parse HEAD`.chomp
- branch = `git rev-parse --abbrev-ref HEAD`.chomp
- url = `git config --get remote.origin.url`.chomp
- model.version = {:url => url, :branch => branch, :commit => commit}
- else
- version = File.open(path+"/VERSION", &:gets).chomp
- url = "https://rubygems.org/gems/lazar/versions/"+version
- model.version = {:url => url, :branch => "gem", :commit => version}
- end
-
- # set defaults#
- substance_classes = training_dataset.substances.collect{|s| s.class.to_s}.uniq
- raise ArgumentError, "Cannot create models for mixed substance classes '#{substance_classes.join ', '}'." unless substance_classes.size == 1
-
- if substance_classes.first == "OpenTox::Compound"
-
- model.algorithms = {
- :descriptors => {
- :method => "fingerprint",
- :type => "MP2D",
- },
- :feature_selection => nil
- }
-
- if model.class == LazarClassification
- model.algorithms[:prediction] = {
- :method => "Algorithm::Classification.weighted_majority_vote",
- }
- model.algorithms[:similarity] = {
- :method => "Algorithm::Similarity.tanimoto",
- :min => [0.5,0.2],
- }
- elsif model.class == LazarRegression
- model.algorithms[:prediction] = {
- :method => "Algorithm::Caret.rf",
- }
- model.algorithms[:similarity] = {
- :method => "Algorithm::Similarity.tanimoto",
- :min => [0.5,0.2],
- }
- end
-
- elsif substance_classes.first == "OpenTox::Nanoparticle"
- model.algorithms = {
- :descriptors => {
- :method => "properties",
- :categories => ["P-CHEM"],
- },
- :similarity => {
- :method => "Algorithm::Similarity.weighted_cosine",
- :min => [0.5,0.2],
- },
- :prediction => {
- :method => "Algorithm::Caret.rf",
- },
- :feature_selection => {
- :method => "Algorithm::FeatureSelection.correlation_filter",
- },
- }
- elsif substance_classes.first == "OpenTox::Substance" and algorithms[:descriptors][:method] == "properties" and algorithms[:descriptors][:categories]
- model.algorithms = {
- :feature_selection => nil,
- :similarity => { # similarity algorithm
- :method => "Algorithm::Similarity.weighted_cosine",
- :min => [0.5,0.2]
- },
- }
- if model.class == LazarClassification
- model.algorithms[:prediction] = {
- :method => "Algorithm::Classification.weighted_majority_vote",
- }
- elsif model.class == LazarRegression
- model.algorithms[:prediction] = {
- :method => "Algorithm::Caret.rf",
- }
- end
- else
- raise ArgumentError, "Cannot create models for #{substance_classes.first} #{algorithms.to_json}."
- end
-
- # overwrite defaults with explicit parameters
- algorithms.each do |type,parameters|
- if parameters and parameters.is_a? Hash
- parameters.each do |p,v|
- model.algorithms[type] ||= {}
- model.algorithms[type][p] = v
- model.algorithms[:descriptors].delete :categories if type == :descriptors and p == :type
- end
- else
- model.algorithms[type] = parameters
- end
- end if algorithms
-
- # parse dependent_variables from training dataset
- training_dataset.substances.each do |substance|
- values = training_dataset.values(substance,model.prediction_feature_id)
- values.each do |v|
- model.substance_ids << substance.id.to_s
- model.dependent_variables << v
- end if values
- end
-
- descriptor_method = model.algorithms[:descriptors][:method]
- model.independent_variables = []
- case descriptor_method
- # parse fingerprints
- when "fingerprint"
- type = model.algorithms[:descriptors][:type]
- model.substances.each_with_index do |s,i|
- model.fingerprints[i] ||= []
- model.fingerprints[i] += s.fingerprint(type)
- model.fingerprints[i].uniq!
- end
- model.descriptor_ids = model.fingerprints.flatten.uniq
- model.descriptor_ids.each do |d|
- model.independent_variables << model.substance_ids.collect_with_index{|s,i| model.fingerprints[i].include? d} if model.algorithms[:prediction][:method].match /Caret/
- end
- # calculate physchem properties
- when "calculate_properties"
- features = model.algorithms[:descriptors][:features]
- model.descriptor_ids = features.collect{|f| f.id.to_s}
- model.algorithms[:descriptors].delete(:features)
- model.algorithms[:descriptors].delete(:type)
- model.substances.each_with_index do |s,i|
- props = s.calculate_properties(features)
- props.each_with_index do |v,j|
- model.independent_variables[j] ||= []
- model.independent_variables[j][i] = v
- end if props and !props.empty?
- end
- # parse independent_variables
- when "properties"
- feature_ids = []
- model.algorithms[:descriptors][:categories].each do |category|
- p category
- Feature.where(category:category).each{|f| feature_ids << f.id.to_s}
- end
- p feature_ids
- property_ids = model.substances.collect { |s| s.properties.keys }.flatten.uniq
- p property_ids
- model.descriptor_ids = feature_ids & property_ids
- p model.descriptor_ids
- exit
- model.independent_variables = model.descriptor_ids.collect{|i| properties.collect{|p| p[i] ? p[i].median : nil}}
- else
- raise ArgumentError, "Descriptor method '#{descriptor_method}' not implemented."
- end
-
- if model.algorithms[:feature_selection] and model.algorithms[:feature_selection][:method]
- model = Algorithm.run model.algorithms[:feature_selection][:method], model
- end
-
- # scale independent_variables
- unless model.fingerprints?
- model.independent_variables.each_with_index do |var,i|
- model.descriptor_means[i] = var.mean
- model.descriptor_sds[i] = var.standard_deviation
- model.scaled_variables << var.collect{|v| v ? (v-model.descriptor_means[i])/model.descriptor_sds[i] : nil}
- end
- end
- model.save
- model
- end
-
- # Predict a substance (compound or nanoparticle)
- # @param [OpenTox::Substance]
- # @return [Hash]
- def predict_substance substance, threshold = self.algorithms[:similarity][:min].first, prediction = nil
-
- @independent_variables = Marshal.load $gridfs.find_one(_id: self.independent_variables_id).data
- case algorithms[:similarity][:method]
- when /tanimoto/ # binary features
- similarity_descriptors = substance.fingerprint algorithms[:descriptors][:type]
- # TODO this excludes descriptors only present in the query substance
- # use for applicability domain?
- query_descriptors = descriptor_ids.collect{|id| similarity_descriptors.include? id}
- when /euclid|cosine/ # quantitative features
- if algorithms[:descriptors][:method] == "calculate_properties" # calculate descriptors
- features = descriptor_ids.collect{|id| Feature.find(id)}
- query_descriptors = substance.calculate_properties(features)
- similarity_descriptors = query_descriptors.collect_with_index{|v,i| (v-descriptor_means[i])/descriptor_sds[i]}
- else
- similarity_descriptors = []
- query_descriptors = []
- descriptor_ids.each_with_index do |id,i|
- prop = substance.properties[id]
- prop = prop.median if prop.is_a? Array # measured
- if prop
- similarity_descriptors[i] = (prop-descriptor_means[i])/descriptor_sds[i]
- query_descriptors[i] = prop
- end
- end
- end
- else
- raise ArgumentError, "Unknown descriptor type '#{descriptors}' for similarity method '#{similarity[:method]}'."
- end
-
- prediction ||= {:warnings => [], :measurements => []}
- prediction[:warnings] << "Similarity threshold #{threshold} < #{algorithms[:similarity][:min].first}, prediction may be out of applicability domain." if threshold < algorithms[:similarity][:min].first
- neighbor_ids = []
- neighbor_similarities = []
- neighbor_dependent_variables = []
- neighbor_independent_variables = []
-
- # find neighbors
- substance_ids.each_with_index do |s,i|
- # handle query substance
- if substance.id.to_s == s
- prediction[:measurements] << dependent_variables[i] unless threshold < algorithms[:similarity][:min].first # add measurements only once at first pass
- prediction[:info] = "Substance '#{substance.name}, id:#{substance.id}' has been excluded from neighbors, because it is identical with the query substance."
- else
- if fingerprints?
- neighbor_descriptors = fingerprints[i]
- else
- next if substance.is_a? Nanoparticle and substance.core != Nanoparticle.find(s).core # necessary for nanoparticle properties predictions
- neighbor_descriptors = scaled_variables.collect{|v| v[i]}
- end
- sim = Algorithm.run algorithms[:similarity][:method], [similarity_descriptors, neighbor_descriptors, descriptor_weights]
- if sim >= threshold
- neighbor_ids << s
- neighbor_similarities << sim
- neighbor_dependent_variables << dependent_variables[i]
- independent_variables.each_with_index do |c,j|
- neighbor_independent_variables[j] ||= []
- neighbor_independent_variables[j] << @independent_variables[j][i]
- end
- end
- end
- end
+class Model
+
+ def initialize dir
+ @dir = dir
+ @dependent_variables = File.readlines(File.join(@dir,"dependent_variables")).collect{|v| v.chomp}
+ @dependent_variable_type = File.read(File.join(@dir, "dependent_variable_type")).chomp
+ if @dependent_variable_type == "binary"
+ abort "Incorrect dependent variable values '#{@dependent_variables.uniq.sort.join(",")}' for #{@dependent_variable_type} values" unless @dependent_variables.uniq.sort == ["0","1"]
+ @dependent_variables = @dependent_variables.collect{|v| v.to_i}
+ elsif @dependent_variable_type == "numeric"
+ # TODO check for floats
+ @dependent_variables = @dependent_variables.collect{|v| v.to_f}
+ end
+ @independent_variable_type = File.read(File.join(@dir, "independent_variable_type")).chomp
+ @independent_variables = []
+ @smiles = []
+ File.readlines(File.join(@dir,"independent_variables")).each do |line|
+ items = line.chomp.split(",")
+ @smiles << items.shift
+ items.collect!{|v| v.to_f} if @independent_variable_type == "numeric"
+ @independent_variables << items
+ end
+ @similarity_thresholds = File.readlines(File.join(@dir,"similarity_thresholds")).collect{|v| v.chomp.to_f}
+ end
- measurements = nil
-
- if neighbor_similarities.empty?
- prediction[:value] = nil
- prediction[:warnings] << "Could not find similar substances for threshold #{threshold} with experimental data in the training dataset."
- if threshold == algorithms[:similarity][:min].last
- prediction[:confidence] = "Out of applicability domain: Could not find similar substances with experimental data in the training dataset (Threshold: #{algorithms[:similarity][:min].last})."
- return prediction
+ def crossvalidation folds=10
+ start_time = Time.now
+ nr_instances = @independent_variables.size
+ indices = (0..nr_instances-1).to_a.shuffle
+ mid = (nr_instances/folds)
+ start = 0
+ 0.upto(folds-1) do |i|
+ t = Time.now
+ print "Fold #{i}: "
+ # split train data
+ last = start+mid
+ last = last-1 unless nr_instances%folds > i
+ test_idxs = indices[start..last] || []
+ idxs = {
+ :test => test_idxs,
+ :train => indices-test_idxs
+ }
+ start = last+1
+ # write training/test data
+ cv_dir = File.join(@dir,"crossvalidation",i.to_s)
+ dirs = {}
+ idxs.each do |t,idx|
+ d = File.join cv_dir,t.to_s
+ dirs[t] = d
+ FileUtils.mkdir_p d
+ File.open(File.join(d,"independent_variables"),"w+") do |f|
+ idx.each do |i|
+ f.print "#{@smiles[i]},"
+ f.puts @independent_variables[i].join(",")
end
- elsif neighbor_similarities.size == 1
- prediction[:value] = nil
- prediction[:warnings] << "Cannot create prediction: Only one similar compound for threshold #{threshold} in the training set (Threshold: #{algorithms[:similarity][:min].last})."
- prediction[:neighbors] = [{:id => neighbor_ids.first, :measurement => neighbor_dependent_variables[0], :similarity => neighbor_similarities.first}]
- if threshold == algorithms[:similarity][:min].last
- prediction[:confidence] = "Out of applicability domain: Only one similar compound in the training set."
- return prediction
- end
- else
- query_descriptors.collect!{|d| d ? 1 : 0} if algorithms[:feature_selection] and algorithms[:descriptors][:method] == "fingerprint"
- # call prediction algorithm
- result = Algorithm.run algorithms[:prediction][:method], dependent_variables:neighbor_dependent_variables,independent_variables:neighbor_independent_variables ,weights:neighbor_similarities, query_variables:query_descriptors
- prediction.merge! result
- prediction[:neighbors] = neighbor_ids.collect_with_index{|id,i| {:id => id, :measurement => neighbor_dependent_variables[i], :similarity => neighbor_similarities[i]}}
end
- if threshold == algorithms[:similarity][:min].first
- if prediction[:warnings].empty?
- prediction[:confidence] = "Similar to bioassay results"
- return prediction
- else # try again with a lower threshold
- prediction[:warnings] << "Lowering similarity threshold to #{algorithms[:similarity][:min].last}."
- predict_substance substance, algorithms[:similarity][:min].last, prediction
- end
- elsif threshold < algorithms[:similarity][:min].first
- prediction[:confidence] = "Lower than bioassay results"
- return prediction
+ File.open(File.join(d,"dependent_variables"),"w+"){ |f| f.puts idx.collect{|i| @dependent_variables[i]}.join("\n")}
+ if t == :train
+ File.open(File.join(d,"dependent_variable_type"),"w+"){ |f| f.puts @dependent_variable_type }
+ File.open(File.join(d,"independent_variable_type"),"w+"){ |f| f.puts @independent_variable_type }
+ File.open(File.join(d,"similarity_thresholds"),"w+"){ |f| f.puts @similarity_thresholds.join("\n") }
end
end
-
- # Predict a substance (compound or nanoparticle), an array of substances or a dataset
- # @param [OpenTox::Compound, OpenTox::Nanoparticle, Array<OpenTox::Substance>, OpenTox::Dataset]
- # @return [Hash, Array<Hash>, OpenTox::Dataset]
- def predict object
-
- training_dataset = Dataset.find training_dataset_id
-
- # parse data
- substances = []
- if object.is_a? Substance
- substances = [object]
- elsif object.is_a? Array
- substances = object
- elsif object.is_a? Dataset
- substances = object.substances
- else
- raise ArgumentError, "Please provide a OpenTox::Compound an Array of OpenTox::Substances or an OpenTox::Dataset as parameter."
- end
-
- # make predictions
- predictions = {}
- substances.each do |c|
- predictions[c.id.to_s] = predict_substance c
- if prediction_feature.is_a? NominalBioActivity and predictions[c.id.to_s][:value]
- prediction_feature.accept_values.each do |v|
- predictions[c.id.to_s][:probabilities][v] ||= 0.0 # use 0 instead of empty probabilities (happens if all neighbors have the same activity)
- end
- end
- predictions[c.id.to_s][:prediction_feature_id] = prediction_feature_id
- end
-
- # serialize result
- if object.is_a? Substance
- prediction = predictions[substances.first.id.to_s]
- prediction[:neighbors].sort!{|a,b| b[1] <=> a[1]} if prediction[:neighbors]# sort according to similarity
- return prediction
- elsif object.is_a? Array
- return predictions
- elsif object.is_a? Dataset
- d = object.copy
- #warning_feature = Warnings.find_or_create_by(:dataset_id => d.id)
- confidence_feature = Confidence.find_or_create_by(:dataset_id => d.id)
- if prediction_feature.is_a? NominalBioActivity
- f = NominalLazarPrediction.find_or_create_by(:name => prediction_feature.name, :accept_values => prediction_feature.accept_values, :model_id => self.id, :training_feature_id => prediction_feature.id)
- probability_features = {}
- prediction_feature.accept_values.each do |v|
- probability_features[v] = LazarPredictionProbability.find_or_create_by(:name => v, :model_id => self.id, :training_feature_id => prediction_feature.id)
- end
- elsif prediction_feature.is_a? NumericBioActivity
- f = NumericLazarPrediction.find_or_create_by(:name => prediction_feature.name, :unit => prediction_feature.unit, :model_id => self.id, :training_feature_id => prediction_feature.id)
- prediction_interval = []
- ["lower","upper"].each do |v|
- prediction_interval << LazarPredictionInterval.find_or_create_by(:name => v, :model_id => self.id, :training_feature_id => prediction_feature.id)
- end
- end
-
- # add predictions to dataset
- predictions.each do |substance_id,p|
- substance_id = BSON::ObjectId.from_string(substance_id)
- d.add substance_id,confidence_feature,p[:confidence]
- unless p[:value].nil?
- d.add substance_id,f,p[:value]
- p[:probabilities].each {|name,p| d.add substance_id,probability_features[name],p} if p[:probabilities]
- p[:prediction_interval].each_with_index {|v,i| d.add substance_id, prediction_interval[i], v } if p[:prediction_interval]
- end
- end
- d.save
- return d
- end
-
- end
-
- # Save the model
- # Stores independent_variables in GridFS to avoid Mongo database size limit problems
- def save
- file = Mongo::Grid::File.new(Marshal.dump(@independent_variables), :filename => "#{id}.independent_variables")
- self.independent_variables_id = $gridfs.insert_one(file)
- super
- end
-
- # Get independent variables
- # @return [Array<Array>]
- def independent_variables
- @independent_variables ||= Marshal.load $gridfs.find_one(_id: self.independent_variables_id).data
- @independent_variables
- end
-
- # Get training dataset
- # @return [OpenTox::Dataset]
- def training_dataset
- Dataset.find(training_dataset_id)
- end
-
- # Get prediction feature
- # @return [OpenTox::Feature]
- def prediction_feature
- Feature.find(prediction_feature_id)
- end
-
- # Get training descriptors
- # @return [Array<OpenTox::Feature>]
- def descriptors
- descriptor_ids.collect{|id| Feature.find(id)}
- end
-
- # Get training substances
- # @return [Array<OpenTox::Substance>]
- def substances
- substance_ids.collect{|id| Substance.find(id)}
- end
-
- # Are fingerprints used as descriptors
- # @return [TrueClass, FalseClass]
- def fingerprints?
- algorithms[:descriptors][:method] == "fingerprint" ? true : false
- end
-
+ # predict
+ train_model = self.class.new dirs[:train]
+ train_model.predict_file File.join(dirs[:test],"independent_variables")
+ puts Time.now-t
end
+ puts "Total: #{Time.now-start_time}"
+ end
+end
- # Classification model
- class LazarClassification < Lazar
- end
+class ClassificationModel < Model
- # Regression model
- class LazarRegression < Lazar
+ def predict_file independent_variable_file
+ pred_dir = File.dirname independent_variable_file
+ predictions = []
+ File.readlines(independent_variable_file).each do |line|
+ variables = line.chomp.split(",")
+ smiles = variables.shift
+ variables = variables.collect{|v| v.to_f} if @independent_variable_type == "numeric"
+ predictions << predict(smiles,variables)
end
+ File.open(File.join(pred_dir,"classification"),"w+") { |f| predictions.each {|p| f.puts p.join(",")} }
+ end
- # Convenience class for generating and validating lazar models in a single step and predicting substances (compounds and nanoparticles), arrays of substances and datasets
- class Validation
-
- include OpenTox
- include Mongoid::Document
- include Mongoid::Timestamps
-
- field :endpoint, type: String
- field :qmrf, type: Hash
- field :species, type: String
- field :source, type: String
- field :unit, type: String
- field :warnings, type: Array
- field :model_id, type: BSON::ObjectId
- field :repeated_crossvalidation_id, type: BSON::ObjectId
-
- # Predict a substance (compound or nanoparticle), an array of substances or a dataset
- # @param [OpenTox::Compound, OpenTox::Nanoparticle, Array<OpenTox::Substance>, OpenTox::Dataset]
- # @return [Hash, Array<Hash>, OpenTox::Dataset]
- def predict object
- model.predict object
- end
-
- # Get training dataset
- # @return [OpenTox::Dataset]
- def training_dataset
- model.training_dataset
- end
-
- # Get lazar model
- # @return [OpenTox::Model::Lazar]
- def model
- Lazar.find model_id
- end
-
- # Get algorithms
- # @return [Hash]
- def algorithms
- model.algorithms
- end
-
- # Get prediction feature
- # @return [OpenTox::Feature]
- def prediction_feature
- model.prediction_feature
- end
-
- # Get repeated crossvalidations
- # @return [OpenTox::Validation::RepeatedCrossValidation]
- def repeated_crossvalidation
- OpenTox::Validation::RepeatedCrossValidation.find repeated_crossvalidation_id # full class name required
- end
-
- # Get crossvalidations
- # @return [Array<OpenTox::CrossValidation]
- def crossvalidations
- repeated_crossvalidation.crossvalidations
- end
-
- # Is it a regression model
- # @return [TrueClass, FalseClass]
- def regression?
- model.is_a? LazarRegression
- end
-
- # Is it a classification model
- # @return [TrueClass, FalseClass]
- def classification?
- model.is_a? LazarClassification
- end
-
- # Create and validate a lazar model from a csv file with training data and a json file with metadata
- # @param [File] CSV file with two or three columns. The first column is optional and may contain an arbitrary substance ID. The next column should contain either SMILES or InChIs of the training compounds, followed by toxic activities (qualitative or quantitative) in the last column. Use -log10 transformed values for regression datasets. The first line should contain "ID" (optional), either SMILES or InChI and the endpoint name (last column). Add metadata to a JSON file with the same basename containing the fields "species", "endpoint", "source", "qmrf" (optional) and "unit" (regression only). You can find example training data in the data folder of lazar.
- # @return [OpenTox::Model::Validation] lazar model with five independent 10-fold crossvalidations
- def self.from_csv_file file
- metadata_file = file.sub(/csv$/,"json")
- raise ArgumentError, "No metadata file #{metadata_file}" unless File.exist? metadata_file
- model_validation = self.new JSON.parse(File.read(metadata_file))
- training_dataset = Dataset.from_csv_file file
- model = Lazar.create training_dataset: training_dataset
- model_validation[:model_id] = model.id
- model_validation[:repeated_crossvalidation_id] = OpenTox::Validation::RepeatedCrossValidation.create(model).id # full class name required
- model_validation.save
- model_validation
- end
-
- # Create and validate a nano-lazar model, import data from eNanoMapper if necessary
- # nano-lazar methods are described in detail in https://github.com/enanomapper/nano-lazar-paper/blob/master/nano-lazar.pdf
- # *eNanoMapper import is currently broken, because APIs and data formats are constantly changing and we have no resources to track this changes permanently!*
- # @param [OpenTox::Dataset, nil] training_dataset
- # @param [OpenTox::Feature, nil] prediction_feature
- # @param [Hash, nil] algorithms
- # @return [OpenTox::Model::Validation] lazar model with five independent 10-fold crossvalidations
- def self.from_enanomapper training_dataset: nil, prediction_feature:nil, algorithms: nil
-
- # find/import training_dataset
- training_dataset ||= Dataset.where(:name => "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles").first
- unless training_dataset # try to import
- Import::Enanomapper.import
- training_dataset = Dataset.where(name: "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles").first
- raise ArgumentError, "Cannot import 'Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles' dataset" unless training_dataset
- end
- prediction_feature ||= Feature.where(name: "log2(Net cell association)", category: "TOX").first
-
- model_validation = self.new(
- :endpoint => prediction_feature.name,
- :source => prediction_feature.source,
- :species => "A549 human lung epithelial carcinoma cells",
- :unit => prediction_feature.unit
- )
- model = LazarRegression.create prediction_feature: prediction_feature, training_dataset: training_dataset, algorithms: algorithms
- model_validation[:model_id] = model.id
- repeated_cv = OpenTox::Validation::RepeatedCrossValidation.create model, 10, 5
- model_validation[:repeated_crossvalidation_id] = repeated_cv.id
- model_validation.save
- model_validation
+ # TODO: with neighbors
+ def predict_smiles smiles
+ end
+
+ def predict smiles, variables
+ similarities = []
+ @independent_variables.each do |row|
+ if @independent_variable_type == "binary"
+ similarities << Similarity.tanimoto([row, variables])
+ elsif @independent_variable_type == "numeric"
+ similarities << Similarity.cosine([row, variables])
end
-
end
+ neighbor_idx = similarities.each_index.select{|i| similarities[i] > @similarity_thresholds[1]}
+ neighbor_idx = similarities.each_index.select{|i| similarities[i] > @similarity_thresholds[0]} if neighbor_idx.size < 2 # lower similarity threshold
+ neighbor_idx.select!{|i| @smiles[i] != smiles} # remove identical compounds
+ return [smiles,nil,nil,nil,similarities.max,neighbor_idx.size] if neighbor_idx.size < 2
+
+ neighbor_dependent_variables = neighbor_idx.collect{|i| @dependent_variables[i]}
+ neighbor_weights = neighbor_idx.collect{|i| similarities[i]}
+ probabilities = weighted_majority_vote(neighbor_dependent_variables, neighbor_weights)
+ probabilities[1] > probabilities[0] ? classification = 1 : classification = 0
+
+ [ smiles, classification ] + probabilities + [ similarities.max, neighbor_idx.size ]
+ end
+
+ # Weighted majority vote
+ # @param [Array<0,1>] dependent_variables
+ # @param [Array<Float>] weights
+ # @return [Array] probabilities
+ def weighted_majority_vote dependent_variables, weights
+ w = []
+ w[0] = weights.each_index.select{|i| dependent_variables[i] == 0}.collect{|i| weights[i]}
+ w[1] = weights.each_index.select{|i| dependent_variables[i] == 1}.collect{|i| weights[i]}
+ weights_sum = weights.sum.to_f
+ weights_max = weights.max.to_f
+ probabilities = []
+ probabilities[0] = weights_max*w[0].sum/weights_sum
+ probabilities[1] = weights_max*w[1].sum/weights_sum
+ probabilities
end
-
end
diff --git a/lib/similarity.rb b/lib/similarity.rb
index ccbc9d6..deeb81f 100644
--- a/lib/similarity.rb
+++ b/lib/similarity.rb
@@ -1,85 +1,61 @@
-module OpenTox
- module Algorithm
+class Similarity
- class Vector
- # Get dot product
- # @param [Vector]
- # @param [Vector]
- # @return [Numeric]
- def self.dot_product(a, b)
- products = a.zip(b).map{|a, b| a * b}
- products.inject(0) {|s,p| s + p}
- end
-
- def self.magnitude(point)
- squares = point.map{|x| x ** 2}
- Math.sqrt(squares.inject(0) {|s, c| s + c})
- end
- end
-
- class Similarity
-
- # Get Tanimoto similarity
- # @param [Array<Array<Float>>]
- # @return [Float]
- def self.tanimoto fingerprints
- ( fingerprints[0] & fingerprints[1]).size/(fingerprints[0]|fingerprints[1]).size.to_f
- end
-
- #def self.weighted_tanimoto fingerprints
- #( fingerprints[0] & fingerprints[1]).size/(fingerprints[0]|fingerprints[1]).size.to_f
- #end
+ # Get Tanimoto similarity
+ # @param [Array<Array<String>>]
+ # @return [Float]
+ def self.tanimoto fingerprints
+ ( fingerprints[0] & fingerprints[1] ).size/( fingerprints[0] | fingerprints[1] ).size.to_f
+ end
- # Get Euclidean distance
- # @param [Array<Array<Float>>]
- # @return [Float]
- def self.euclid scaled_properties
- sq = scaled_properties[0].zip(scaled_properties[1]).map{|a,b| (a - b) ** 2}
- Math.sqrt(sq.inject(0) {|s,c| s + c})
- end
+ # Get Euclidean distance
+ # @param [Array<Array<Float>>]
+ # @return [Float]
+ def self.euclid variables
+ sq = variables[0].zip(variables[1]).map{|a,b| (a - b) ** 2}
+ Math.sqrt(sq.inject(0) {|s,c| s + c})
+ end
- # Get cosine similarity
- # http://stackoverflow.com/questions/1838806/euclidean-distance-vs-pearson-correlation-vs-cosine-similarity
- # @param [Array<Array<Float>>]
- # @return [Float]
- def self.cosine scaled_properties
- scaled_properties = remove_nils scaled_properties
- Algorithm::Vector.dot_product(scaled_properties[0], scaled_properties[1]) / (Algorithm::Vector.magnitude(scaled_properties[0]) * Algorithm::Vector.magnitude(scaled_properties[1]))
- end
+ # Get cosine similarity
+ # http://stackoverflow.com/questions/1838806/euclidean-distance-vs-pearson-correlation-vs-cosine-similarity
+ # @param [Array<Array<Float>>]
+ # @return [Float]
+ def self.cosine variables
+ variables[0].dot_product(variables[1]) / (variables[0].magnitude * variables[1].magnitude)
+ end
- # Get weighted cosine similarity
- # http://stackoverflow.com/questions/1838806/euclidean-distance-vs-pearson-correlation-vs-cosine-similarity
- # @param [Array<Array<Float>>] [a,b,weights]
- # @return [Float]
- def self.weighted_cosine scaled_properties
- a,b,w = remove_nils scaled_properties
- return cosine(scaled_properties) if w.uniq.size == 1
- dot_product = 0
- magnitude_a = 0
- magnitude_b = 0
- (0..a.size-1).each do |i|
- dot_product += w[i].abs*a[i]*b[i]
- magnitude_a += w[i].abs*a[i]**2
- magnitude_b += w[i].abs*b[i]**2
- end
- dot_product/(Math.sqrt(magnitude_a)*Math.sqrt(magnitude_b))
- end
+=begin
+ # Get weighted cosine similarity
+ # http://stackoverflow.com/questions/1838806/euclidean-distance-vs-pearson-correlation-vs-cosine-similarity
+ # @param [Array<Array<Float>>] [a,b,weights]
+ # @return [Float]
+ def self.weighted_cosine scaled_properties
+ a,b,w = remove_nils scaled_properties
+ return cosine(scaled_properties) if w.uniq.size == 1
+ dot_product = 0
+ magnitude_a = 0
+ magnitude_b = 0
+ (0..a.size-1).each do |i|
+ dot_product += w[i].abs*a[i]*b[i]
+ magnitude_a += w[i].abs*a[i]**2
+ magnitude_b += w[i].abs*b[i]**2
+ end
+ dot_product/(Math.sqrt(magnitude_a)*Math.sqrt(magnitude_b))
+ end
- # Remove nil values
- # @param [Array<Array<Float>>] [a,b,weights]
- # @return [Array<Array<Float>>] [a,b,weights]
- def self.remove_nils scaled_properties
- a =[]; b = []; w = []
- (0..scaled_properties.first.size-1).each do |i|
- if scaled_properties[0][i] and scaled_properties[1][i] and !scaled_properties[0][i].nan? and !scaled_properties[1][i].nan?
- a << scaled_properties[0][i]
- b << scaled_properties[1][i]
- w << scaled_properties[2][i]
- end
- end
- [a,b,w]
+ # Remove nil values
+ # @param [Array<Array<Float>>] [a,b,weights]
+ # @return [Array<Array<Float>>] [a,b,weights]
+ def self.remove_nils scaled_properties
+ a =[]; b = []; w = []
+ (0..scaled_properties.first.size-1).each do |i|
+ if scaled_properties[0][i] and scaled_properties[1][i] and !scaled_properties[0][i].nan? and !scaled_properties[1][i].nan?
+ a << scaled_properties[0][i]
+ b << scaled_properties[1][i]
+ w << scaled_properties[2][i]
end
-
end
+ [a,b,w]
end
+=end
+
end
diff --git a/lib/statistics.rb b/lib/statistics.rb
new file mode 100644
index 0000000..15ea416
--- /dev/null
+++ b/lib/statistics.rb
@@ -0,0 +1,71 @@
+class ClassificationStatistics
+
+ def initialize dir
+ @dir = dir
+ @folds = Dir[File.join(@dir,"[0-9]*")]
+ @confusion_matrix_dir = File.join(@dir,"confusion_matrices")
+ @summaries_dir = File.join(@dir,"summaries")
+ end
+
+ def confusion_matrix
+
+ confusion_matrices = {
+ :all => {:tp => 0, :fp => 0, :tn => 0, :fn => 0},
+ :high_confidence => {:tp => 0, :fp => 0, :tn => 0, :fn => 0},
+ :low_confidence => {:tp => 0, :fp => 0, :tn => 0, :fn => 0},
+ }
+
+ @folds.each do |dir|
+ test_dir = File.join(dir,"test")
+ classifications = File.readlines(File.join(test_dir,"classification")).collect{|row| row.chomp.split(",")}
+ measurements = File.readlines(File.join(test_dir,"dependent_variables")).collect{|v| v.to_i}
+ similarity_thresholds = File.readlines(File.join(dir,"train","similarity_thresholds")).collect{|v| v.chomp.to_f}
+ classifications.each_with_index do |c,i|
+ prediction = c[1]
+ max_sim = c[4].to_f
+ unless prediction.empty?
+ prediction = prediction.to_i
+ if prediction == 1 and measurements[i] == 1
+ confusion_matrices[:all][:tp] +=1
+ max_sim > similarity_thresholds[1] ? confusion_matrices[:high_confidence][:tp] +=1 : confusion_matrices[:low_confidence][:tp] +=1
+ elsif prediction == 0 and measurements[i] == 0
+ confusion_matrices[:all][:tn] +=1
+ max_sim > similarity_thresholds[1] ? confusion_matrices[:high_confidence][:tn] +=1 : confusion_matrices[:low_confidence][:tn] +=1
+ elsif prediction == 1 and measurements[i] == 0
+ confusion_matrices[:all][:fp] +=1
+ max_sim > similarity_thresholds[1] ? confusion_matrices[:high_confidence][:fp] +=1 : confusion_matrices[:low_confidence][:fp] +=1
+ elsif prediction == 0 and measurements[i] == 1
+ confusion_matrices[:all][:fn] +=1
+ max_sim > similarity_thresholds[1] ? confusion_matrices[:high_confidence][:fn] +=1 : confusion_matrices[:low_confidence][:fn] +=1
+ end
+ end
+ end
+ FileUtils.mkdir_p @confusion_matrix_dir
+ confusion_matrices.each do |t,m|
+ File.open(File.join(@confusion_matrix_dir,t.to_s),"w+"){ |f| f.puts "#{m[:tp]},#{m[:fp]}\n#{m[:fn]},#{m[:tn]}" }
+ end
+ end
+
+ end
+
+ def summary
+ [:all,:high_confidence,:low_confidence].each do |cat|
+ confusion_matrix_file = File.join(@confusion_matrix_dir,cat.to_s)
+ confusion_matrix unless File.exists? confusion_matrix_file
+ matrix = File.readlines(confusion_matrix_file).collect{|row| row.chomp.split(",").collect{|v| v.to_f}}
+ tp = matrix[0][0]
+ fp = matrix[0][1]
+ fn = matrix[1][0]
+ tn = matrix[1][1]
+ FileUtils.mkdir_p @summaries_dir
+ File.open(File.join(@summaries_dir,cat.to_s),"w+") do |f|
+ f.puts "accuracy,#{(tp+tn)/(tp+fp+tn+fn)}"
+ f.puts "true_positive_rate,#{tp/(tp+fn)}"
+ f.puts "true_negative_rate,#{tn/(tn+fp)}"
+ f.puts "positive_predictive_value,#{tp/(tp+fp)}"
+ f.puts "negative_predictive_value,#{tn/(tn+fn)}"
+ end
+ end
+ end
+end
+
diff --git a/models/mutagenicity/Makefile b/models/mutagenicity/Makefile
new file mode 100644
index 0000000..637004c
--- /dev/null
+++ b/models/mutagenicity/Makefile
@@ -0,0 +1,20 @@
+LAZAR_BIN = ../../bin
+METADATA = independent_variable_type dependent_variable_type dependent_variable_values similarity_thresholds
+
+crossvalidation: independent_variables
+ $(LAZAR_BIN)/classification_crossvalidation.rb .
+
+independent_variables: Mutagenicity-Salmonella_typhimurium.csv $(METADATA)
+ $(LAZAR_BIN)/fingerprint_independent_variables.rb $<
+
+independent_variable_type:
+ echo "binary" > $@
+
+dependent_variable_type:
+ echo "binary" > $@
+
+dependent_variable_values:
+ echo -e "non-mutagenic\nmutagenic" > $@
+
+similarity_thresholds:
+ echo -e "0.2\n0.5" > $@
diff --git a/models/mutagenicity/Mutagenicity-Salmonella_typhimurium.csv b/models/mutagenicity/Mutagenicity-Salmonella_typhimurium.csv
new file mode 100644
index 0000000..331de54
--- /dev/null
+++ b/models/mutagenicity/Mutagenicity-Salmonella_typhimurium.csv
@@ -0,0 +1,8310 @@
+Canonical SMILES,Mutagenicity
+O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1c1c2[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O)ccc1c3C(=O)c2ccccc2C1=O,non-mutagenic
+NNC(=O)CNC(=O)/C=N#N,mutagenic
+N1C(=O)/C(=N#N)/C=NC1=O,mutagenic
+NC(=O)CNC(=O)/C=N#N,mutagenic
+CCCCN(CC(C1=C/C(=N#N)/C(=O)C=C1)O)N=O,mutagenic
+NC(C(=O)O)COC(=O)/C=N#N,mutagenic
+CCN(CC(C1=CC(=O)/C(=N#N)/C=C1)O)N=O,mutagenic
+O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C,non-mutagenic
+Nc1nc(N)nc(n1)N,non-mutagenic
+Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cccc2,mutagenic
+CC(CC(=O)Nc1snc2c1cccc2)C,non-mutagenic
+[O-][N+](=O)c1cccc(c1C)C,mutagenic
+CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,non-mutagenic
+[O-][N+](=O)CCC,non-mutagenic
+OC(=O)c1cc(cc2c1nccc2)[N+](=O)[O-],mutagenic
+OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br,mutagenic
+NC(=O)Nc1nc2c([nH]1)cccc2,mutagenic
+C[C@H](CCC(=O)c1cocc1)O,non-mutagenic
+Nc1ccc2c(c1)oc1c2cccc1,mutagenic
+Cc1ccc2c(c1)c1cc(C)ccc1cc2,mutagenic
+Cc1cc2c(c3c1nc(cn3)c1ccccc1)nc(n2C)N,mutagenic
+CCN(/C(=N/O)/C=O)N=O,mutagenic
+NNc1nnc(c2c1cccc2)NN,mutagenic
+C=CC(=O)NCNC(=O)C=C,mutagenic
+OCc1cc2cccc3-c4c(-c(c1)c23)cccc4,non-mutagenic
+Cc1ccccc1c1ccccc1,non-mutagenic
+Cc1cc(O)c2c(c1)C(=O)C13C4(C2=O)C(=O)C2C(C1C1C(C3C(=O)C34C(=O)c4c(O)cc(cc4C(=O)C213)C)C)C,non-mutagenic
+Cc1nc(N)nc(n1)N,non-mutagenic
+CCNc1nc(N)nc(n1)Cl,non-mutagenic
+C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1,mutagenic
+CCCCB(CCCC)CCCC,mutagenic
+CC(=O)NC(C(=O)O)CSC(=C(Cl)Cl)Cl,mutagenic
+C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C,mutagenic
+CCNN=NCC,mutagenic
+Oc1cccc(c1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cccc4ccc3,mutagenic
+OCc1ccco1,non-mutagenic
+c1ccc(cc1)c1ccc(cc1)CC[C@@H]1OC1,mutagenic
+Oc1cc2c(c3c1cccc3)ccc1c2cccc1,mutagenic
+Oc1ccc2c(c1N=Nc1ccccc1)cccc2,mutagenic
+N[C@@H]1CC[C@H](CC1)C[C@@H]1CC[C@H](CC1)N,non-mutagenic
+COC(=O)C12CC2(C=O)C(=CC2C1CC(C2)(C)C)C=O,mutagenic
+CCOC(=O)C(Br)C,mutagenic
+COC1(CCCC1)OC1CCC2C1(C)CCC1C2CCC2C1(C)CC1SC1C2,non-mutagenic
+ClCCN(CCCNc1c2CCCCc2nc2c1cccc2)CC,mutagenic
+OCCC1(O)NC(=O)C2(C1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C1=CCOC1=O)/C)/C)/C,mutagenic
+CC[P@](=S)(Sc1ccccc1)OCC,non-mutagenic
+Nc1ccc(c(c1)N)[N+](=O)[O-],mutagenic
+CCSCCSP(=O)(OC)OC,non-mutagenic
+OC(=O)c1ccccc1C,non-mutagenic
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,mutagenic
+Brc1ccccc1,non-mutagenic
+Cc1cc(N)c(cc1Cl)S(=O)(=O)O,non-mutagenic
+Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O,non-mutagenic
+CN(CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C,mutagenic
+Clc1cc(Cl)c2c(c1)c(N)sn2,mutagenic
+ClCC1(C(Cl)Cl)C2CC(C1(CC2(Cl)Cl)C(Cl)Cl)(Cl)Cl,non-mutagenic
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O,non-mutagenic
+COCCl,non-mutagenic
+O=NN1CCOCC1,mutagenic
+Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)N,mutagenic
+Nc1ccc(cc1)Nc1ccccc1,non-mutagenic
+CCCCCOC(=O)C(=C)C,non-mutagenic
+OC(=O)c1ccccc1,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)Cn1cnc2c1ncnc2N,mutagenic
+c1cc2Cc3c4c2c(c1)ccc4ccc3,mutagenic
+Fc1ccccc1c1ccccc1,non-mutagenic
+Clc1ccc(cc1Cl)c1ccc(c(c1Cl)Cl)Cl,non-mutagenic
+CC(=CCc1ccc(c2c1oc1cc3OC4C(c3c(c1c2=O)O)(O)C=CO4)O)C,mutagenic
+CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C,non-mutagenic
+OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C,non-mutagenic
+Nc1ccc2c(c1N=Nc1ccc(cc1)[N+](=O)[O-])cccc2,mutagenic
+OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,mutagenic
+Oc1ccc(cc1)Cc1ccccc1O,non-mutagenic
+CC(OC)CCO,non-mutagenic
+CC(=O)N(c1ccc(cc1)Oc1ccccc1)O,mutagenic
+OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O,non-mutagenic
+CCCCCCCC(=O)Cl,mutagenic
+BrC(C(C)(C)C)C(=O)Nc1ccccc1,non-mutagenic
+CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3c(n2)C)CC,mutagenic
+[O-][N+](=O)c1cnc(s1)NC(=O)NCC,mutagenic
+COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O,mutagenic
+Clc1cc2Oc3cc([N+](=O)[O-])c(cc3Oc2cc1Cl)Cl,mutagenic
+COC(=O)C(=C)C,non-mutagenic
+Oc1ccc2-c3ccc(c4c3[C@@]([C@H]3c2c1C(=O)[C@@H]1O[C@H]31)(O)C=CC4=O)O,mutagenic
+COC(=O)N,non-mutagenic
+NNc1n[nH]c(c2-c1c1ccccc1n2)n1nc(cc1C)C,non-mutagenic
+Fc1cnc2c(c1)c1ncccc1cc2,mutagenic
+O=C(NC(c1nc2c(s1)cccc2)S)NC(c1nc2c(s1)cccc2)S,mutagenic
+BrCc1c2ccccc2c(c2c1cccc2)C,mutagenic
+Nc1cccc2c1nc1CCCCc1c2,mutagenic
+COC(=O)C=C,non-mutagenic
+CC(=O)Nc1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,mutagenic
+OC1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+Oc1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],mutagenic
+OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)cccc1,non-mutagenic
+Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O,non-mutagenic
+CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1,non-mutagenic
+CCCCN(COC(=O)C)N=O,mutagenic
+C1CCC2=C(C1)c1c3ccccc3cc3c1c2cc1c3cccc1,mutagenic
+ClCCN(P(=O)(OCCC(=O)O)N)CCCl,mutagenic
+Clc1cc(Cc2cc(O)c(c(c2)Cl)N)cc(c1N)OS(=O)(=O)O,non-mutagenic
+C1COCCS1,non-mutagenic
+Cc1ccccc1N,mutagenic
+O=C1c2ccccc2-c2c1cccc2,non-mutagenic
+C1CCCC2C(CC1)O2,non-mutagenic
+C1=Cc2c(CC1)c1cc3c(nc1cc2)ccc1c3cccc1,mutagenic
+N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N=N#N,non-mutagenic
+CN(CCN(c1ccccn1)Cc1ccccc1)C,non-mutagenic
+C/C=C(/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C)\Cl,mutagenic
+OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C,non-mutagenic
+CCNc1ccccc1,non-mutagenic
+Nc1ccccc1SCCSc1ccccc1N,mutagenic
+ONC(=O)c1ccccc1O,mutagenic
+[O-][N+](=O)c1cccc(c1N)O,non-mutagenic
+Nc1ccc(cc1)/C=C/c1ccc(cc1)C(C)(C)C,non-mutagenic
+OC(=O)[C@H]([C@H](C(=O)O)CC(=O)O)CC(=O)O,mutagenic
+c1cc2cccc3c2c(c1)CC3,non-mutagenic
+OCCN(c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-])CCO,mutagenic
+CCCCOc1ccc(cc1)N=O,mutagenic
+Nc1cc(Cl)c(cc1S(=O)(=O)O)C,mutagenic
+COC(=O)C1=CCCN(C1)C,mutagenic
+CNC(=O)ON,mutagenic
+OC(=O)C=C,non-mutagenic
+OC(=O)CC(=O)O,non-mutagenic
+CCCCC=O,non-mutagenic
+O=Nc1ccccc1c1ccccc1,mutagenic
+Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C,non-mutagenic
+SCC(C(=O)O)NC(=O)C(SC)(C)C,non-mutagenic
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,non-mutagenic
+N#N=NCC(C(C(C(C=O)O)O)O)O,mutagenic
+CCCCCNc1snc2c1cccc2,non-mutagenic
+CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)C,non-mutagenic
+[O-][N+](=O)c1cccc(c1)S(=O)(=O)O,non-mutagenic
+COc1ccc(c(c1)C(C)(C)C)O,non-mutagenic
+ClCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-],mutagenic
+CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,non-mutagenic
+OCc1cc2ccc3c4c2c(c1)ccc4ccc3,mutagenic
+CCCCON(C(=O)c1ccc(cc1)c1ccccc1)OC(=O)C,mutagenic
+C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2,non-mutagenic
+N#Cc1ccccc1C#N,non-mutagenic
+CC(=O)Nc1cc(ccc1C)N=[N+](c1ccc(c(c1)NC(=O)C)C)[O-],non-mutagenic
+CC(OC(=O)C1=C(C)N=C(C(=C(OC2CN(C2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])N)C,non-mutagenic
+C1CN=C(N1)c1ccc(cc1)c1[nH]c2c(c1)ccc(c2)C1=NCCN1,non-mutagenic
+CC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,mutagenic
+CCCCCCOC(=O)C=C,non-mutagenic
+CN(N=Nc1ccc(cc1)C(=O)O)C,non-mutagenic
+ClC(c1ccccc1)(Cl)Cl,mutagenic
+CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC,non-mutagenic
+O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1,non-mutagenic
+CCC([N+](=O)[O-])CC,non-mutagenic
+CCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCC,mutagenic
+N#Cc1ccc(cc1)C,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1[N+](=O)[O-],non-mutagenic
+COc1nsc2c1ccc(c2)OCC1CO1,mutagenic
+Oc1c(Br)cc2c(c1Br)oc1c(c2=O)c(C(=O)O)c(c(c1Cl)Cl)Cl,non-mutagenic
+[O-][N+](=O)NC(=N)N(N=O)CCCC,mutagenic
+CCCON=O,mutagenic
+CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C,non-mutagenic
+OC1C2OC2C2=C(C1O)C=CC1C2c2cccc3c2c1ccc3,mutagenic
+O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl,non-mutagenic
+c1ccc2c(c1)ccc1c2c2CCCc2cc1,mutagenic
+NCCC#N,non-mutagenic
+Clc1cccc2c1c1ccccc1o2,non-mutagenic
+C[C@@H]1C=Cc2c1ccc1c2ccc2c1cccc2,mutagenic
+CCCCC,non-mutagenic
+Cc1cccc(c1)O,non-mutagenic
+CCCC(=O)OCc1ccccc1[N+](=O)[O-],non-mutagenic
+BrCc1ccccc1,mutagenic
+N#N=NCCC(C(=O)O)N,mutagenic
+ClCCN(c1c(OC)ccc2c1cc(o2)[N+](=O)[O-])CCCl,mutagenic
+CC(CCOC(=O)/C=C\c1ccccc1)C,non-mutagenic
+Clc1ccccc1C(F)(F)F,non-mutagenic
+NNS(=O)(=O)c1ccc(cc1)C,mutagenic
+FC(C(F)(F)F)F,non-mutagenic
+Cc1ccccc1S(=O)(=O)N,non-mutagenic
+Sc1ncc(c(n1)O)C,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,mutagenic
+c1cc2ccc3c4c2c(c1)ccc4cnc3,mutagenic
+ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl,mutagenic
+c1ccc2c(c1)cc1c(c2)c2ncccc2cc1,mutagenic
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,mutagenic
+Cc1ccc(c(c1)C)N,mutagenic
+CN(N=O)C[C@@H](CO)O,mutagenic
+OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C,non-mutagenic
+ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl,mutagenic
+C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC,mutagenic
+OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C2(C1)OC2)O)C,non-mutagenic
+O[C@H]1C=Cc2c([C@@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,mutagenic
+Cc1ccc2c(c1)C(C)C1C(=Nc3c1cccc3)N2C,mutagenic
+OC(=O)/C=C/c1ccc(cc1)Cl,non-mutagenic
+CCc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+NC(=O)CCCCC(=O)N,non-mutagenic
+[O-][N+](=O)c1cccc2c1ccc1c2c(ccc1)[N+](=O)[O-],mutagenic
+CCCCOC(=O)c1ccccc1C(=O)OCCCC,non-mutagenic
+OC(=O)C1NCc2c(C1)c1ccccc1[nH]2,non-mutagenic
+NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1,non-mutagenic
+NC(C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,mutagenic
+O=C(c1ccc(cc1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+COc1cccc(c1)N,mutagenic
+CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+O=P1(OCc2c(O1)cccc2)Oc1ccccc1,mutagenic
+Cc1cc(ccc1N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+O=Nc1ccc(cc1)N(C)C,mutagenic
+CN(N=Nc1ccc(cc1)Br)C,mutagenic
+CC(=C)C(=O)OC(C)(C)C,non-mutagenic
+CCc1ccccc1,non-mutagenic
+OCC1OC(C(C1O)O)n1c(O)nc2c1nc(N)nc2O,non-mutagenic
+Nc1ccc2-c3c(-c4c2c1ccc4)cccc3,mutagenic
+CNCc1ccc(o1)CSCCN=C(NS(=O)(=O)C)NC[C@@H](c1ccc(cc1)O)O,non-mutagenic
+N#Cc1cc(ccc1N)[N+](=O)[O-],mutagenic
+Nc1c(C)cccc1N,mutagenic
+CCOC(=O)C[C@@H](C(=O)OCC)SP(=S)(OC)OC,non-mutagenic
+Nc1cccc2c1nccc2,mutagenic
+Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1C)C)C(=O)C,non-mutagenic
+N#CCCNCCC#N,non-mutagenic
+O=CC(C)C,non-mutagenic
+Nc1sc2c(n1)cc(c(c2)Cl)Cl,non-mutagenic
+COc1ccc(cc1)C=C,non-mutagenic
+CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1C2C(Cl)CC2=CC(=O)C=CC12C)C(=O)COC(=O)CC,non-mutagenic
+Clc1ccnc2c1cccc2,mutagenic
+COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cncc2,mutagenic
+ClCC1=C(Br)C(=O)OC1,mutagenic
+CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2,non-mutagenic
+COc1cc2Oc3c4c(CCN([C@H]4Cc4ccc(c(c4)Oc4ccc(C[C@H]5c2c(c1)CCN5C)cc4)OC)C)cc(c3OC)OC,mutagenic
+CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O,non-mutagenic
+O=C1C(=O)C=C(c2c1cccc2)S(=O)(=O)O,mutagenic
+O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ncc(s1)[N+](=O)[O-],non-mutagenic
+NC(=N)S(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1C)cccc2,mutagenic
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Br,mutagenic
+CP1(C)NP(C)(C)NP(N1)(C)C,non-mutagenic
+C=CCOC(=O)COCCC(C)C,non-mutagenic
+Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H]([C@H]([C@H]1Cl)Cl)Cl,non-mutagenic
+OC1C(O)C2OC2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,mutagenic
+Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C,non-mutagenic
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,non-mutagenic
+CNC(=O)CSP(=S)(OC)OC,mutagenic
+OCc1ccc(c2c1sc1ccccc1c2=O)NCC[N+](CC)(CC)[O-],mutagenic
+COc1cc2C(=O)CCc2c2c1c1ccccc1cc2C,mutagenic
+CCOc1ccccc1C(=O)N,non-mutagenic
+OS(=O)(=O)c1ccc2c(c1)ccc(c2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)O,non-mutagenic
+Clc1ccc(cc1)S(=O)C,non-mutagenic
+CCCCCCCC/C=C\CCCCCCCCN,mutagenic
+NCCCNCCCN,non-mutagenic
+NCCNCCO,mutagenic
+COC(=O)[C@@]12O[C@@]2(C)[C@](NC1=O)(O)C(C)C,mutagenic
+CCOS(=O)(=O)OCC,mutagenic
+COc1cc2Cc3cc(C)cc(c3C(=O)c2c(c1)O)O,mutagenic
+C#C[C@@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,non-mutagenic
+Cc1ccc(cc1)OC[C@@H]1OC1,mutagenic
+[O-][N+](=O)c1cc2ccccc2c2c1cc(cc2)[N+](=O)[O-],mutagenic
+O=C1C=C(C)C(=O)c2c1cccc2,mutagenic
+CCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCC,non-mutagenic
+Clc1ccc(c(c1)[N+](=O)[O-])C,non-mutagenic
+O=C(c1ccc2c(c1)OCO2)[C@@H]1CO1,mutagenic
+CCCC(=O)OC1CCCCC1,non-mutagenic
+CC1Cc2c(C1=O)c1C(=C)CCC3C(c1c(c2O)C)C3(C)C,non-mutagenic
+COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,mutagenic
+CCCCCCCCC=O,non-mutagenic
+OC(=O)C(CCS(=O)(=N)C)N,non-mutagenic
+CSCNc1ccccc1OC,mutagenic
+O=Cc1cccc(c1)Cl,non-mutagenic
+CCC1=C(c2ccc(cc2)O)C(c2c1ccc(c2)O)C,non-mutagenic
+CCCCCCCCn1sccc1=O,non-mutagenic
+CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,non-mutagenic
+OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,non-mutagenic
+c1ccc2c(c1)cnnc2,non-mutagenic
+OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+O=CC(=O)c1ccccc1,mutagenic
+[O-][N+](=O)c1cc(ccc1O)c1ccc(c(c1)[N+](=O)[O-])O,non-mutagenic
+O=C(c1ccccc1)OCc1cccc(c1)[N+](=O)[O-],non-mutagenic
+N#C/C(=C\c1ccccc1Br)/C(=O)OC,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)oc1c2cc(cc1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1cc(N=[N+](c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])[O-])c(c(c1)[N+](=O)[O-])C,mutagenic
+C1NCCS1,mutagenic
+OCCc1cn(c2c1cccc2)N=O,mutagenic
+O=NN(Cc1cccc(c1)C)C,mutagenic
+OCC(CO)(C)C,non-mutagenic
+O=c1n(Cl)c(=O)[nH]c(=O)n1Cl,non-mutagenic
+N#C/C(=C\c1ccco1)/C(=O)OC,non-mutagenic
+COc1cc(c(c(c1)c1cc(OC)cc(c1O)C(C)(C)C)O)C(C)(C)C,non-mutagenic
+OC(=O)c1ccc(cc1)N,non-mutagenic
+COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,mutagenic
+OC(=O)/C=C/c1ccccc1,non-mutagenic
+N#Cc1cccc(c1)[N+](=O)[O-],mutagenic
+COc1c(OC)cc2c3c1c1cc4OCOc4cc1cc3N(CC2)C,non-mutagenic
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,non-mutagenic
+CCN(c1ccc(cc1)[N+](=O)[O-])CC,mutagenic
+CCCCON(C(=O)c1ccc(cc1)C(C)(C)C)OC(=O)C,mutagenic
+C/C(=C\C)/CCl,mutagenic
+COc1cc(ccc1O)CC1CO1,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2cc2ccccc2c1C,mutagenic
+COCCO,non-mutagenic
+Fc1cc2ccccc2c2c1cccn2,mutagenic
+Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1,mutagenic
+N#Cc1ccc(cc1)C1(C)OC1,mutagenic
+OCCNc1ccc(c(c1)O)C,non-mutagenic
+O1Cc2c(C1)cccc2,mutagenic
+N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)F,mutagenic
+COc1ccn(c(=O)n1)CC(CN=N#N)O,mutagenic
+S=C=Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],mutagenic
+CC(C(C)C)C,non-mutagenic
+c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2,mutagenic
+OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F,mutagenic
+CNc1ccccc1,non-mutagenic
+O=C(C(=O)O)C(=O)O,non-mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3,mutagenic
+CC(=O)Oc1ccc2c(c1)OC1(C2(C)OO1)C,mutagenic
+CCOc1ccc(cc1[N+](=O)[O-])NC(=O)C,mutagenic
+C/C=C/1\C[C@H]2C[C@@H]1C=C2,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)C=CCC2,mutagenic
+Nc1ncnc2c1nc(n2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],mutagenic
+ON=C1CCCCC1,mutagenic
+COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cccc2,mutagenic
+NC(=N)NNc1ccc(cc1)N=NC(=S)N,mutagenic
+CCc1c2ccc3c(c2cc2c1cccc2)cccc3,mutagenic
+Cc1cnc2c(n1)ccc1c2nc(n1C)N,mutagenic
+BrC(=C)C=O,mutagenic
+[O-][N+](=O)c1ccnc2c1cccc2,mutagenic
+Nc1nc2c(n1C)cc1c(n2)nccc1,non-mutagenic
+OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O,non-mutagenic
+Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1cc2,mutagenic
+CCCCCCCCCCO,non-mutagenic
+[O-][N+](=O)c1cc(ccc1c1ccccc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Cc1cccc(c1)C(=O)Cl,mutagenic
+ClCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,mutagenic
+Nc1cccc2c1snc2,mutagenic
+COc1c2ccccc2[n+](c2c1cco2)[O-],non-mutagenic
+COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,mutagenic
+CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C,non-mutagenic
+OCC1OC(OC2C(O)CC3(C(C2(C)C(=O)O)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)C(C(C1O)O)O,non-mutagenic
+O=C(Nc1ccc(cc1)Cl)CCC(=O)O,non-mutagenic
+OC(c1ccc(cc1)CCc1ccccc1)Cn1cncc1,non-mutagenic
+CCCCOP(=O)(OCCCC)OCCCC,non-mutagenic
+COC(=O)/C(=C/c1ccc(o1)Br)/C#N,non-mutagenic
+OCC(C(C(=O)NCCC(=O)O)O)(C)C,non-mutagenic
+ClCc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)c(cc2)[N+](=O)[O-],mutagenic
+c1ccc2c(c1)nccn2,mutagenic
+N#CC1=Cc2c3c1cccc3ccc2,mutagenic
+CN1CCc2c3C1Cc1ccccc1-c3c1c(c2)OCO1,mutagenic
+C=C1CCC2CC1C2(C)C,non-mutagenic
+NC(=N)NS(=O)(=O)c1ccc(cc1)N,non-mutagenic
+CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,non-mutagenic
+CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)O)O2)C)C,mutagenic
+Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])c1ccccc1,mutagenic
+OCCBr,mutagenic
+OOC1C=C2CC(O)CCC2(C2C1C1CCC(C1(C)CC2)C(CCCC(C)C)C)C,mutagenic
+CN(c1ccc(nn1)NN)C[C@H](O)C,mutagenic
+Oc1ccc(cc1)c1ccccc1,mutagenic
+CC(=O)/C=C\C1=C(C)CCCC1(C)C,non-mutagenic
+COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)C[C@](C2)(O)C(=O)C,mutagenic
+COc1cc(ccc1N)[N+](=O)[O-],mutagenic
+C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-],non-mutagenic
+COC1(NC(=O)CSCC(C(=O)O)N)C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C,non-mutagenic
+O/N=C/C1N(CCCN(C)C)C=CN1C,non-mutagenic
+CC12OOC2(C)c2c(O1)ccc1c2cccc1,non-mutagenic
+CN(CCNC(=O)c1cccc2c1oc(n2)c1ccccc1)C,non-mutagenic
+OCCCCl,mutagenic
+OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1,non-mutagenic
+CC(=O)OC[C@@H](CO)O,mutagenic
+COCC(=O)O,non-mutagenic
+O=Nc1c(O)ccc2c1cccc2,non-mutagenic
+Cc1c(N)cccc1N=Nc1cccc(c1C)N,mutagenic
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,non-mutagenic
+Clc1ccc(cc1)C(Cl)(Cl)Cl,mutagenic
+CC(=O)c1ccc([nH]1)[N+](=O)[O-],mutagenic
+Nc1ncnc2c1cnn2CC(CN=N#N)O,mutagenic
+NC(=O)c1cnccn1,non-mutagenic
+OC1C2OC2c2c(C1O)ccc1c2cccc1,mutagenic
+C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,non-mutagenic
+O=C1CCC(=O)N1c1cc(Cl)c(c(c1)Cl)Cl,non-mutagenic
+CSc1cc(SC)c(c(c1N)C)N,mutagenic
+CCN(c1ccccc1)N,mutagenic
+CCOCCOCCOCC,non-mutagenic
+COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,non-mutagenic
+CC(OOC(C)(C)C)(C)C,non-mutagenic
+CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C,non-mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc(N)c2c1cccc2,mutagenic
+N/C(=N\OS(=O)(=O)O)/c1ccccc1,non-mutagenic
+ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3,mutagenic
+O[C@H]1CC(=C[C@H]([C@@H]1O)O)C(=O)O,non-mutagenic
+Cc1ccc2-c3c(C(c2c1)C)cc(cc3)C,non-mutagenic
+CC(=O)OC1Cc2c3c1cc1cccc4c1c3c(cc2)cc4,mutagenic
+CC(=O)Nc1ccc(cc1)N=Nc1cc(C)ccc1O,mutagenic
+CNC(=O)ONC(=O)NC,mutagenic
+O=S1(=O)CCCO1,mutagenic
+Nc1nc2c(n1C)ccc1c2cncc1,mutagenic
+ClC(C1=C(Cl)C(=O)OC1O)Br,mutagenic
+Cc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+Nc1ccc(cc1)Sc1ccccc1,mutagenic
+CC(=O)N(c1ccc2c(c1)cccc2)O,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NC,mutagenic
+[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1,mutagenic
+CCCCCC(=O)N,non-mutagenic
+Cc1c(NC)ccc2c1nccn2,mutagenic
+O=C(c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1,non-mutagenic
+Clc1cnc2c(c1C)cccc2,non-mutagenic
+O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
+CS(=O)(=O)OCCCCOS(=O)(=O)C,mutagenic
+O=C(NC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+CCOC[C@H]1CO1,mutagenic
+c1cc2ccc3c4c2c(c1)ccc4cc1c3C=C[C@@H]2[C@H]1O2,mutagenic
+Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl,non-mutagenic
+COP(=O)(OC)OC,mutagenic
+OC1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,non-mutagenic
+ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl,mutagenic
+ClCc1cccc(c1)CCl,non-mutagenic
+O=C(Nc1snc2c1cccc2)Nc1ccccc1,non-mutagenic
+CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,non-mutagenic
+O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2,non-mutagenic
+C/C=C/c1cc(OC)ccc1OC,non-mutagenic
+OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,non-mutagenic
+n1ccc2c(c1)cnnc2,non-mutagenic
+CC/C=C/C,non-mutagenic
+Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,mutagenic
+O=C(C(=C)C)OCCCCCCOC(=O)C(=C)C,non-mutagenic
+CC(=O)c1ccc2c(c1)cccc2,non-mutagenic
+ClCC(=O)c1ccccc1,non-mutagenic
+[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4c(cc3)[N+](=O)[O-],mutagenic
+O=C/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,mutagenic
+Nc1cccc2c1c(O)nnc2O,non-mutagenic
+CCC(=O)Nc1snc2c1cc(C)cc2,non-mutagenic
+OCC1OC(C(C1O)O)n1cc(O)c(nc1=O)N,non-mutagenic
+Nc1ccc(c(c1)S(=O)(=O)O)/C=C\c1ccc(cc1S(=O)(=O)O)N,non-mutagenic
+COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC,non-mutagenic
+O=NN(C(=O)Oc1ccccc1OC(C)C)C,mutagenic
+Oc1ccc2c3c1-c1ccccc1-c3ccc2[N+](=O)[O-],mutagenic
+CC1=CC[C@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C,non-mutagenic
+O=NN(c1ccccc1)C,mutagenic
+CN(CCNC(=O)c1cccc2c1nc(o2)c1ccccc1)C,non-mutagenic
+CCCC[C@H](COC(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C)CC,mutagenic
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,non-mutagenic
+ClCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,mutagenic
+c1cc2ccc3c4c2c(c1)ccc4cc1c3occ1,mutagenic
+Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,mutagenic
+COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O,non-mutagenic
+C[Si](O[Si](C)(C)C)(C)C,non-mutagenic
+CCCCCCCCCCCCCCCCCC(=O)N,non-mutagenic
+OC(=O)C1OC(Nc2nc3c(n2C)ccc2c3nc(C)cn2)C(C(C1O)O)O,non-mutagenic
+CC[Si](CC)(Cl)Cl,non-mutagenic
+Cc1ccc(cc1)S(=O)(=O)OCc1ccccc1,non-mutagenic
+[O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])C,non-mutagenic
+CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C,non-mutagenic
+COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,mutagenic
+CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)Cl)N2N1C(=O)c2c(C1=O)cccc2)C)C,non-mutagenic
+O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)OC,mutagenic
+C1CCCCCC2C(CCCC1)O2,non-mutagenic
+OCCc1ccc(cc1)N(C)C,mutagenic
+Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O,non-mutagenic
+ClCCN(c1ccc(cc1)OCCCCCNc1c2ccccc2nc2c1cccc2)CC,mutagenic
+CC(=O)OCc1c2ccccc2cc2c1c1ccccc1cc2,mutagenic
+OC(=O)c1cc(O)c2c(n1)c(O)ccc2,non-mutagenic
+O=C1CCCN1C,non-mutagenic
+Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],non-mutagenic
+N#CC(O)(C)C,non-mutagenic
+CC(C[C@H](N)C)C,non-mutagenic
+NCCc1c[nH]cn1,non-mutagenic
+CN(NC(=O)CCC(=O)O)C,non-mutagenic
+Oc1ccc2c(c1)cccc2O,mutagenic
+Cc1cc(ccc1N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,mutagenic
+O=CCCN(C(=O)OCC)N=O,mutagenic
+CCOC(C(=O)C(O)O)C,mutagenic
+CC(COC(=O)C=C)O,non-mutagenic
+OC1C=Cc2c(C1O)cc1c(c2Br)ccc2c1cccc2,non-mutagenic
+Oc1ccc(cc1)Nc1ccc2c(c1)cccc2,non-mutagenic
+COc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)OC,mutagenic
+O[C@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O,non-mutagenic
+[O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-],mutagenic
+CCC#C[C@H]([C@@]1(CC=C)C(=O)NC(=O)N(C1=O)C)C,non-mutagenic
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)C,mutagenic
+[O-][N+](=O)c1nc2c(n1C)ccc1c2cccn1,mutagenic
+CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3,non-mutagenic
+CSCCC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl,non-mutagenic
+COc1ccc(cc1)C(=C(C#N)CCC(=O)O)c1ccc(cc1)OC,non-mutagenic
+COc1cc(ccc1OC)CC1CO1,mutagenic
+Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SSc1ccccc1[N+](=O)[O-],mutagenic
+CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,mutagenic
+O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1,non-mutagenic
+Fc1ccc2-c3c(C(c2c1)C)cc(cc3)F,mutagenic
+Nc1ccc2c(c1)c1ccccc1cc2,mutagenic
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)c1ccccc1,mutagenic
+c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,non-mutagenic
+COc1ccc(cc1[N+](=O)[O-])c1oc2ccccc2c(=O)c1[N+](=O)[O-],mutagenic
+CCCOS(=O)(=O)C,mutagenic
+[O-][N+](=O)c1cccc(c1C)N,mutagenic
+Nc1cnc2c(c1)cccc2,mutagenic
+OC(=O)CCCCC1SCC2C1NC(=O)N2,non-mutagenic
+O=C(c1ccccc1)OOC(C)(C)C,mutagenic
+CC(=O)C1(CCNCC1)c1ccccc1,non-mutagenic
+NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)Cc1c[nH]c2c1cccc2)N,non-mutagenic
+O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl,non-mutagenic
+CC1CN(C)C2C(C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,non-mutagenic
+Cn1cnc2c1ccc1c2cccn1,mutagenic
+Clc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+C=C,non-mutagenic
+Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O,mutagenic
+OCN1[C@H](O)[C@H](N(C1=O)CO)O,mutagenic
+[O-][N+](=O)c1cccc(c1)c1ccc(c(c1)[N+](=O)[O-])O,mutagenic
+OC(=O)c1c(N)cccc1N,mutagenic
+Oc1ccc2c(c1)c1cc3ccccc3cc1c1c2cccc1,mutagenic
+Cc1ccc(cc1)Br,non-mutagenic
+CC(CN1CC(OC1=O)C)O,non-mutagenic
+CCNS(=O)(=O)c1ccccc1C,mutagenic
+Nc1ccc2c(c1N=Nc1ccccc1)cccc2,non-mutagenic
+Clc1ccc2c(c1)cccn2,mutagenic
+CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,mutagenic
+CCCCOC(=O)C=C,non-mutagenic
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,non-mutagenic
+Oc1cc(O)c2c(c1)oc(=O)cc2C,non-mutagenic
+O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C,mutagenic
+[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,mutagenic
+O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+ONc1ccc(cc1)Sc1ccccc1,mutagenic
+O1CCOCCOCCOCC1,non-mutagenic
+BrCc1c2ccccc2cc2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],mutagenic
+C=CC(=O)NCCCN(C)C,non-mutagenic
+Nc1cccc2c1c(N)c1c(n2)cccc1,mutagenic
+O=Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],mutagenic
+Nc1ccc(cc1)[N+](=O)[O-],mutagenic
+COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C,non-mutagenic
+Clc1cccc(c1)Cl,non-mutagenic
+CCc1c2ccccc2cc2c1c1ccccc1cc2,non-mutagenic
+CC(=O)NCCc1ccc(c(c1)c1c(O)c(O)c2c(c1O)C(=O)c1c(C2=O)cc(c(c1C(=O)O)C(=O)O)O)O,non-mutagenic
+Nc1ccc(cc1O)c1ccc(c(c1)O)N,mutagenic
+CS(=O)(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1,mutagenic
+NCCS,non-mutagenic
+CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C,non-mutagenic
+C[n+]1c2ccccc2nc2c1cccc2,mutagenic
+O=NC([N+](=O)[O-])(C)C,mutagenic
+C1CCCCNC1,non-mutagenic
+Cc1cccc(c1)Br,non-mutagenic
+Clc1ccc(c(c1)Cc1ccccc1)O,non-mutagenic
+COc1ccc(cc1)N,mutagenic
+ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1cccc(c1[nH]2)[N+](=O)[O-],mutagenic
+OC(=O)[C@H](O)C,non-mutagenic
+OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,mutagenic
+CCCCCCCCCCCCCCCCCC1=NCCN1CCO,non-mutagenic
+Nc1cccc(c1)c1ccccc1,mutagenic
+ONC(=O)c1ccccc1,mutagenic
+NCCN1CCNCC1,non-mutagenic
+ClCCN(c1ccc(cc1)C)CCCl,non-mutagenic
+OC1C=Cc2c(C1O)c1ccccc1c1c2cc2ccccc2c1,mutagenic
+COC(=O)c1cc2c([nH]1)c1ncccc1cc2,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1,mutagenic
+Clc1cc(Cl)c(c(c1Cl)Cl)Cl,non-mutagenic
+Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+CC(=O)Nc1ccc(c(c1)N=[N+](c1cc(ccc1C)NC(=O)C)[O-])C,non-mutagenic
+O=C1O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,non-mutagenic
+O=Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,mutagenic
+ClCC[N+](CCCl)(C)[O-],mutagenic
+Cc1ccc2c(c1)nn[nH]2,non-mutagenic
+ONc1cc(NO)c(c(c1)[N+](=O)[O-])C,mutagenic
+CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)C)cccc2,non-mutagenic
+c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5,mutagenic
+COC(=O)C1OC1c1ccccc1,mutagenic
+CN(C1CCCCC1)C,non-mutagenic
+CC(C(=O)Nc1ccccc1)Br,mutagenic
+OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O)c1ccccc1O,non-mutagenic
+O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,non-mutagenic
+[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3,mutagenic
+O=C1C(O)CC(N1C)c1cccnc1,non-mutagenic
+CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1,non-mutagenic
+[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3,mutagenic
+CCCCCCCCC,non-mutagenic
+CCN(C(=S)SSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CC,non-mutagenic
+CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C,non-mutagenic
+Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2,non-mutagenic
+CNCCN(c1ccccn1)Cc1ccc(cc1)OC,non-mutagenic
+CCCO/C=C/C=C/C=C/C=C/C=C/CC,mutagenic
+[O-][N+](=O)c1nccn1C[C@H](COC)O,mutagenic
+CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,non-mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,mutagenic
+CC(=C)C(Cl)C,mutagenic
+COc1c(C(=O)O)c(O)nc2c1cccc2,non-mutagenic
+CC(Cc1ccccc1)N,non-mutagenic
+O=C1CCC(=O)O1,non-mutagenic
+[O-][N+](=Nc1ccccc1)c1ccccc1,mutagenic
+COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=CC1=N)O)O)C(=O)c1c(C3=O)c(O)ccc1O,mutagenic
+O=C(/C=C/c1ccc(o1)[N+](=O)[O-])NCC(C)(C)C,mutagenic
+Cc1cccc2c1cccc2,non-mutagenic
+CCOC(=O)C(CS)N,mutagenic
+C1=C[C@H]2[C@@H](O1)Oc1c2cccc1,mutagenic
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,non-mutagenic
+CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagenic
+NC(=S)N,non-mutagenic
+Clc1ccc(c(c1)N)N,mutagenic
+COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3,mutagenic
+OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO,non-mutagenic
+O=Nc1ccc(cc1)c1ccccc1,mutagenic
+C=CCN(CC=C)CC=C,non-mutagenic
+ClC(=O)C(Cl)Cl,mutagenic
+COc1cc(OC)c2c(c1)oc1c(c2=O)cc(cc1)OC,mutagenic
+CC(=O)c1ccccn1,non-mutagenic
+O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)[N+](=O)[O-],mutagenic
+Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)N)N=Nc1ccc(cc1)S(=O)(=O)N,mutagenic
+CC(C(=O)OC)CN=N#N,mutagenic
+c1ccc2c(c1)ccc1c2cc([C@H]2OC2)c2c1cccc2,mutagenic
+O=NN1CCCCC1,mutagenic
+CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,non-mutagenic
+ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl,mutagenic
+N#N=NCC1OC(O)C(C(C1O)O)O,mutagenic
+FC(OC(C(F)(F)F)Cl)F,non-mutagenic
+Nc1ccc(cc1)S(=O)(=O)O,non-mutagenic
+Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+CCCCCCCCCc1ccc(cc1)O,non-mutagenic
+O=NN1CCc2c(C1)cc(c(c2)OC)OC,mutagenic
+C/C=C/C(=O)OC1CC2C3(C1(C)C1(C)CC(=O)C(=CC1O2)C)CO3,non-mutagenic
+CC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],mutagenic
+OC1CC2(C)C(C(C1O)(C)C(=O)O)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C,non-mutagenic
+COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O,mutagenic
+CC/C(=C(\c1ccc(cc1)OC(=O)CC)/CC)/c1ccc(cc1)OC(=O)CC,non-mutagenic
+NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+OC1CCN(CC1)c1c(F)cc2c3c1CCC(n3cc(c2=O)C(=O)O)C,non-mutagenic
+C/C(=C/CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/CC/C=C(\CCC=C(C)C)/C,non-mutagenic
+CN(c1c(C)n(n(c1=O)c1ccccc1)C)C,mutagenic
+C/C(=N/O)/CC,mutagenic
+Nc1nc2c(s1)cccc2,non-mutagenic
+CCCCOO,mutagenic
+COc1cc(ccc1O)c1nc(c([nH]1)c1ccccc1)c1ccccc1,mutagenic
+Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,non-mutagenic
+c1ccc2c(-c3ccccc3C3C2O3)c1,mutagenic
+OC[C@@H]1O[C@@H]1[C@@]12O[C@H]2[C@@]2(C(=CC1=O)CC[C@H]([C@H]2C)O)C,mutagenic
+BrCCOC(=O)C(=O)OCCBr,mutagenic
+Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,mutagenic
+C[n+]1ccc(cc1)c1ccccc1,non-mutagenic
+Brc1cc(Br)c(c(c1)Br)O,non-mutagenic
+COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1cccc(c1)[N+](=O)[O-])c(n2Cc1ccccc1)C,mutagenic
+Cc1cc2c3c4c1cccc4ccc3cc1c2cccc1,mutagenic
+C1CN2CCN1CC2,non-mutagenic
+COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O,non-mutagenic
+Nc1ccc2c(c1)nc(c(n2)C)C,mutagenic
+Cl[C@H]1C=C[C@@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl,non-mutagenic
+O=C(c1cccc(c1)[N+](=O)[O-])/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)[N+](=O)[O-],mutagenic
+Nc1ccc(c(c1)N)N=Nc1ccccc1,mutagenic
+OC[C@H](O)C,non-mutagenic
+CCC(COC(=O)c1ccccc1C(=O)O)CCCC(=O)O,non-mutagenic
+Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl,mutagenic
+C=CC(=O)OCC(C)C,non-mutagenic
+CCc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OC(=O)C(Cl)(Cl)C,non-mutagenic
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,mutagenic
+CN(CCOC(c1ccccc1)c1ccccc1)C,non-mutagenic
+C1=Cc2c(C1)ccc1c2ccc2c1cccc2,mutagenic
+CC(=O)OCc1c2ccccc2cc2c1cccc2,mutagenic
+COCCOC(=O)C=C,non-mutagenic
+OCc1ccccc1N=Nc1ccc(cc1)N(C)C,mutagenic
+OCC=C,non-mutagenic
+Clc1c(O)cc(c(c1Cl)Cl)Cl,non-mutagenic
+CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl,non-mutagenic
+Nc1ccc(c(c1C)N)N=Nc1ccccc1,mutagenic
+BrCCCCCBr,mutagenic
+CCN,non-mutagenic
+OCCCl,mutagenic
+CCCCCCCCCCCCO,non-mutagenic
+O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1,mutagenic
+BrC1=C(Br)C(=O)OC1,mutagenic
+Clc1cc(Cl)c(c(c1)Cl)N,non-mutagenic
+c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3,mutagenic
+CC(CNCC(C)C)C,non-mutagenic
+COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1,mutagenic
+Nc1n[nH]cn1,non-mutagenic
+CCOC(=O)CNC(=O)C(Br)C,mutagenic
+NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cc(N=N#N)ccc2nc2c1ccc(c2)N=N#N,mutagenic
+ClCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OC[C@@H]1O[C@H](O[C@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN[C@@H](c2ccccc2)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,mutagenic
+CCCCOC(=O)c1ccccc1N,non-mutagenic
+CCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,non-mutagenic
+c1ccc2c(c1)C1=C3OC3=C3C1C(=c1ccccc1=C3)C2,mutagenic
+CCCCCOC(=O)C=C,non-mutagenic
+CC(OS(=O)(=O)C)C,mutagenic
+Cc1c2ccccc2cc2c1c1ccccc1cc2,mutagenic
+O=C1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3,mutagenic
+OS(=O)(=O)CNc1ccc(cc1)N=Nc1cccnc1,non-mutagenic
+Nc1cc2c(cc1C)nc1c([n+]2c2ccccc2)cc(c(c1)C)N,mutagenic
+CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C,non-mutagenic
+COC(=C1C(=NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N)C)O,non-mutagenic
+BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,mutagenic
+c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2,mutagenic
+Nc1cnc2c(c1C)nc1n2cccc1C,mutagenic
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F,non-mutagenic
+CCCCCCCCCCCCOC[C@@H]1OC1,non-mutagenic
+CN1C2=Nc3c(C2C(c2c1cccc2)C)cccc3,mutagenic
+Cc1cc2ccccc2c2c1c1ccccc1cc2,mutagenic
+Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O,mutagenic
+O=C1C=C(C(=O)C(=C1)C1=CC(=O)C=C(C1=O)C(C)(C)C)C(C)(C)C,mutagenic
+OC(=O)Cc1ccccc1Cl,non-mutagenic
+C=CCCC(C=O)CC,non-mutagenic
+Nc1cnn(c(=O)c1Cl)c1ccccc1,non-mutagenic
+Nc1cnn(c(=O)c1Cl)c1ccccc1,mutagenic
+COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C,mutagenic
+c1ccc2c(-c3ccccc3C3C2N3)c1,mutagenic
+c1ccc2c(c1)cc1c3c2[C@H]2O[C@H]2c3cc2c1cccc2,mutagenic
+C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O,non-mutagenic
+CC(C(=O)NCc1ccc(cc1)Cl)Br,mutagenic
+NNC(=O)CNc1ccc2c(c1)cccc2,non-mutagenic
+[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,mutagenic
+O=C(C1(C)OC1)Nc1ccccc1,mutagenic
+Oc1ccnc(n1)O,non-mutagenic
+COC(=O)C1O/C(=N\O)/C(=C1Cl)Cl,non-mutagenic
+OCC(C(CO)O)NC(=O)C1CC([N+](=O)C1(C)C)(C)C,non-mutagenic
+N#N=NCC(Cn1cnc2c1ncnc2N)O,mutagenic
+ClCCN(c1ccc(cc1)OCC(=O)O)CCCl,mutagenic
+OC(=O)c1occc(=O)c1O,non-mutagenic
+[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],mutagenic
+CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C,mutagenic
+CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,non-mutagenic
+C=CC(=O)c1ccc2c(c1)OCO2,non-mutagenic
+OCC1(O)C[C@@]23CC1CCC3[C@]1(C(CC2)c2ccoc2CC1)C,non-mutagenic
+COc1c2c(CC=C(C)C)c3OCOc3c(c2nc2c1cco2)O,non-mutagenic
+O/N=C/c1ccncc1,non-mutagenic
+C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,mutagenic
+CCCNCCC,non-mutagenic
+O=C(N[C@@H](C(=O)NCC(=O)O)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC[C@H](C(=O)O)N,mutagenic
+CCN(c1ccc2c(c1)[o+]c1c(n2)ccc(c1)N(CC)CC)CC,mutagenic
+ClCCN(c1ccc(c2c1cc(o2)[N+](=O)[O-])OC)CCCl,mutagenic
+CCCCCCCCON(C(=O)c1ccccc1)OC(=O)C,mutagenic
+COc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,non-mutagenic
+Nc1ccc(cc1)c1ccc(cc1)N,mutagenic
+Cc1ccc(o1)C,non-mutagenic
+CCCCCN(CCCC)N=O,mutagenic
+ONc1cnc2c(c1C)nc1n2cccc1C,mutagenic
+C[C@@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)N[C@@H](C(=O)O)Cc1ccccc1,non-mutagenic
+N1C2C1c1cscc1-c1c2csc1,mutagenic
+Clc1ccc(cc1)CC[C@@H]1OC1,mutagenic
+Cc1ccc(c(c1)C(=O)O)/N=C/c1cccc2c1nccc2,non-mutagenic
+CN(c1ccccc1)C,non-mutagenic
+c1ccc2c(n1)cnnc2,non-mutagenic
+OCC(=O)CO,mutagenic
+OC(=O)c1ccc(cc1)C(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1o2,mutagenic
+CN(c1ccc2c(c1)nc1c(n2)cc(c(c1)N)C)C,mutagenic
+COc1cccc2-c3c(C(Cc12)[N+](=O)[O-])ccc1c3OCO1,mutagenic
+O=Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+CCN(c1ccc(cc1)[N+]#N)CC,mutagenic
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,mutagenic
+CCNc1nc(NC(C)C)nc(n1)Cl,non-mutagenic
+COc1nncc2c1cncc2,non-mutagenic
+OC(=O)[C@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N,non-mutagenic
+O=NN(c1cccnc1)C,non-mutagenic
+CC(Nc1ccc(cc1)Nc1ccccc1)C,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2cc2C(O)C(O)c3c(-c2c1)cccc3,non-mutagenic
+ON1C(C)(C)CC(C1(C)C)C(=O)N,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)ccc1c2cc(cc1)[N+](=O)[O-],mutagenic
+ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl,mutagenic
+O=C(c1ccccc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+c1cc2ccc3c4c2c(c1)cnc4ccc3,mutagenic
+OCc1cc2ccccc2c2c1c1ccccc1cc2,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1ccccc1)c(n2Cc1cccc(c1)[N+](=O)[O-])C,mutagenic
+c1cc(cc(c1)c1ccccc1)c1ccccc1,non-mutagenic
+NCCNCC,non-mutagenic
+Cc1c2ccccc2c(c2c1cccc2)COS(=O)(=O)O,mutagenic
+c1ccc2c(n1)c1c(cc2)CCC2C1O2,mutagenic
+CN(CCN(c1ccccc1)Cc1ccccc1)C,non-mutagenic
+CCCCCCCCCCCCCCCCCCO,non-mutagenic
+COc1ccc(cc1N)c1oc2ccccc2c(=O)c1N,mutagenic
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)O[C@@H]1[C@H]2C=CO1,mutagenic
+CSCNc1ccccc1C(=O)C,non-mutagenic
+OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O,non-mutagenic
+Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,mutagenic
+Oc1ccc(cc1N)S(=O)(=O)C,non-mutagenic
+C/C(=C\C(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)/CC/C=C(/CCC=C(C)C)\C,non-mutagenic
+COc1ccc(cc1)[C@H]1O[C@@H]1C(=O)c1ccccc1,mutagenic
+[O-][N+](=O)c1ccccc1C(F)(F)F,non-mutagenic
+Fc1ccc(c2c1nccc2)F,mutagenic
+CCN(CCn1nc2-c3ccc(cc3Sc3c2c1ccc3CO)Cl)CC,mutagenic
+[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,mutagenic
+CN1C=CN(C1/C=N/O)CCOCC#C,non-mutagenic
+CC(=O)OCc1c2cccc3c2c2c4c1ccc1c4c(cc2cc3)ccc1,mutagenic
+CC(=O)N/N=C/C1=CN(O)c2c(N1O)cccc2,mutagenic
+Cl[C@@H]1CN(C[C@H]1Cl)N=O,mutagenic
+Nc1cccc2c1cccc2N,mutagenic
+OCC(C(=O)NNCc1ccc(c(c1O)O)O)N,mutagenic
+O=Nc1ccccc1C,mutagenic
+Oc1cccc(c1)/C=N/c1snc2c1cccc2,mutagenic
+Cc1ccc(cc1)c1nc2c(o1)cccc2,non-mutagenic
+CNc1ccc2c(c1N)cccn2,non-mutagenic
+ONc1ccc(cc1)[N+](=O)[O-],mutagenic
+CC(=O)Nc1ccc(cc1)N,mutagenic
+Clc1c2ccccc2cc2c1cccc2,mutagenic
+CCCCOC[C@H]1CO1,mutagenic
+CCN(C(=O)N(c1ccccc1)CC)c1ccccc1,non-mutagenic
+Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,non-mutagenic
+O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C,non-mutagenic
+CC[C@H](N)C,non-mutagenic
+CCC(c1cccc(c1)OC(=O)N(N=O)C)CC,mutagenic
+CC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)C)N,mutagenic
+Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O,non-mutagenic
+CCCCN(CCC)N=O,mutagenic
+O=Nc1nccn1C,mutagenic
+c1cnc2c(c1)C1OC1C=C2,non-mutagenic
+COc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,mutagenic
+CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CC,mutagenic
+OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC,mutagenic
+Nc1ccc2c(c1)oc(=O)cc2C,non-mutagenic
+CC(=O)N(c1ccc2c3c1ccc1c3c(cc2)ccc1)O,mutagenic
+O=C(C1CSC(C(=O)N1)C)NC(C(=O)N1CCCC1C(=O)N)Cc1c[nH]cn1,non-mutagenic
+CC(=O)Nc1ccc(cc1)c1ccc(cc1)N,mutagenic
+NC(=NC(=N)N)NCCc1ccccc1,non-mutagenic
+Cc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,mutagenic
+OC1C=Cc2c(C1O)c1cc3ccccc3cc1c1c2cccc1,mutagenic
+CCCC[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H](CCCC)CC)CC,non-mutagenic
+Cc1ccc(c2c1n(C)c1c2cccc1)C,mutagenic
+O1C[C@H]1c1ccc(cc1)c1ccccc1,mutagenic
+CC1=C(C)C(=O)C(=C(C1=O)C)C,non-mutagenic
+Cc1ccc(cc1)C,non-mutagenic
+O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1,non-mutagenic
+ClCc1c2ccc3c(c2cc2c1cccc2)cccc3,mutagenic
+COc1cc(ccc1O)C(=O)C,non-mutagenic
+Cc1ccc(c(c1)O)C,non-mutagenic
+ClCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,mutagenic
+CCc1cc(cc(c1N)CC)c1ccccc1,non-mutagenic
+CC1=CC2CCCCC2c2c1cccc2,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2cc(C)c2c1cccc2,non-mutagenic
+CCCO,non-mutagenic
+COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,mutagenic
+Nc1cccc(c1)[N+](=O)[O-],mutagenic
+Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,mutagenic
+COc1cc(/C=C/C(=O)OC2CCC34C(C2(C)C)CCC2C4(C3)CCC3(C2(C)CCC3C(CCC=C(C)C)C)C)ccc1O,non-mutagenic
+CC(=O)OC1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,mutagenic
+OC[C@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCN=C(N)N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,mutagenic
+CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2-c1ncn2,non-mutagenic
+CCCCCCCCCCCCCC[C@@H]1OC1,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])F,mutagenic
+[O-][N+](=O)c1cc2c(cc1)ncn2C,mutagenic
+O=NN1CC[C@@H]([C@H](C1)Br)Br,mutagenic
+CCC(=O)Nc1snc2c1cccc2,non-mutagenic
+CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC,non-mutagenic
+O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,mutagenic
+ClC(Cl)Cl,non-mutagenic
+COc1ccc(cc1)CNC(=O)C(Br)C,mutagenic
+CNC1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,non-mutagenic
+Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,non-mutagenic
+O=NN1CCOC(C1)O,mutagenic
+O=C1CCC(=O)N1c1ccc(cc1)Cl,non-mutagenic
+Clc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+O=C1c2cc(ccc2C(=O)c2c1cccc2[N+](=O)[O-])S(=O)(=O)O,mutagenic
+C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,mutagenic
+ClCc1c2ccccc2c(c2c1cccc2)CCl,mutagenic
+O=NN1C[C@H](C)N([C@@H](C1)C)N=O,mutagenic
+[O-][N+](=O)c1cccc(c1)C(F)(F)F,non-mutagenic
+OC1COC(C(C1O)O)NCCc1c[nH]c2c1cccc2,mutagenic
+O=C(O[C@@H]1C[C@@](O)(C[C@@H]([C@H]1O)O)C(=O)O)/C=C\c1ccc(c(c1)O)O,non-mutagenic
+[O-][N+](=O)c1c(C)c(cc2c1C(C)(C)CC2(C)C)[N+](=O)[O-],non-mutagenic
+COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)O,non-mutagenic
+O[C@@H]1[C@H](O)[C@@H](O)CO[C@H]1N(c1ccc(cc1)[N+](=O)[O-])N=O,mutagenic
+OC(=O)C(CC(=O)c1cccc(c1N)O)N,non-mutagenic
+C=O,mutagenic
+O=NN1CC[C@H](C1)O,mutagenic
+Oc1ccccc1c1ccccc1,non-mutagenic
+Oc1ccccc1c1ccccc1,mutagenic
+CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C,mutagenic
+[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2c2ccccc2cc1,mutagenic
+c1cc2ccc3c4c2c(c1)ccc4nc1c3cccc1,mutagenic
+O=C[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)CCOC(=O)C,mutagenic
+COc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+O=C/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,mutagenic
+CC(=CCC[C@]([C@H]1CCC=CC1=O)(O)C)C,mutagenic
+CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)CO)CC,mutagenic
+CCOc1ccc2c(c1)sc(n2)N,mutagenic
+OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O,mutagenic
+COc1c(Cl)ccc(c1C(=O)O)Cl,non-mutagenic
+OC(COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,non-mutagenic
+O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O,non-mutagenic
+OCc1c2ccccc2cc2c1cccc2,mutagenic
+CS(=O)(=O)O,non-mutagenic
+CCCCCNCCCCC,non-mutagenic
+OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,non-mutagenic
+Nc1ccc2c(c1)c(N)c1c(n2)cccc1,mutagenic
+[O-][Cl](=O)(=O)=O,non-mutagenic
+CC1=CCC(CC1)C(O)(C)C,non-mutagenic
+OC1CC(C)(C)N(C(C1)(C)C)O,mutagenic
+COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+O[C@@H](c1ccccc1)[C@H](N)C,non-mutagenic
+O=CCC(CCC=C(C)C)C,non-mutagenic
+Cn1cc2c(n1)cc(cc2)[N+](=O)[O-],mutagenic
+Fc1ccc(cc1)C(=O)[C@H]1O[C@@H]1c1ccccc1,mutagenic
+CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,non-mutagenic
+C[C@H]1CCCC(=O)CCC/C=C\c2c(C(=O)O1)c(O)cc(c2)O,non-mutagenic
+Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+[O-][N+](=O)c1cccc2c1snc2,mutagenic
+Clc1cc(Sc2cc(Cl)cc(c2O)[N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,mutagenic
+COC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,mutagenic
+CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,non-mutagenic
+[O-][N+](=O)c1cc2c(o1)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+CCN(N(N=O)O)CC,mutagenic
+O=Cc1ccc(c(c1)Cl)Cl,non-mutagenic
+COc1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-],mutagenic
+O=NN1CCN(CC1)C,mutagenic
+CNc1ccc(cc1)N=Nc1ccc(cc1)NC,non-mutagenic
+Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],mutagenic
+OC(=O)CCCOc1ccc(cc1C)Cl,non-mutagenic
+OCCOCC,non-mutagenic
+O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)nc[nH]2,mutagenic
+O=Cc1ccccc1[N+](=O)[O-],mutagenic
+Oc1ccc(cc1)C(=O)O,non-mutagenic
+C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,non-mutagenic
+OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O,non-mutagenic
+C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO,non-mutagenic
+ClC=C(Cl)Cl,non-mutagenic
+N#Cc1cccc2c1cccc2[N+](=O)[O-],mutagenic
+O=C(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@@H]1c1ccccc1,mutagenic
+OCC[N+](C)(C)C,non-mutagenic
+OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCC(COc1cccc2c1cccc2)O,non-mutagenic
+Cc1cc2c(cc1C)nc1c(c2C)ccc2c1cccc2,mutagenic
+O=CC=C(C)C,non-mutagenic
+O=CC=C(Cl)Cl,mutagenic
+c1ccc(cc1)c1ccc(cc1)CC1CO1,mutagenic
+CCCCCCCCCCCCCCCC[C@H]1CO1,non-mutagenic
+OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O,non-mutagenic
+CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)OC(=O)C)N2N1C(=O)c2c(C1=O)cccc2)C)C,mutagenic
+Nc1ccc(c(c1)C(=O)O)O,non-mutagenic
+c1ccc(cc1)N(c1ccccc1)c1ccccc1,non-mutagenic
+OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(CCC(C(C)C)O)C)C)/C1,non-mutagenic
+Oc1cc(Cl)c(cc1Cl)O,non-mutagenic
+CCC(CO)(CO)CO,non-mutagenic
+CC(OC(=O)Cc1ccccc1)C,non-mutagenic
+CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1,non-mutagenic
+ClC([N+](=O)[O-])Cl,mutagenic
+CCOC(=O)c1ccccc1N,non-mutagenic
+ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1,mutagenic
+COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O,non-mutagenic
+CC(=O)Nc1ccccc1C,mutagenic
+COc1cc2N(C)C3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,non-mutagenic
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,mutagenic
+O=c1[nH]c(=O)n(cc1F)C1CCCO1,non-mutagenic
+N1CC1,mutagenic
+CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCC(CC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,non-mutagenic
+Cc1cnc2c(n1)c1ncn(c1cc2)C,non-mutagenic
+OC1C=Cc2c(C1O)c(Cl)c1c(c2)c2ccccc2cc1,non-mutagenic
+c1ccc2c(c1)oc1c2cccc1,non-mutagenic
+ClC(=O)c1ccc(cc1)C,mutagenic
+C1CCCN1,non-mutagenic
+CC(=O)Nc1ccc(cc1)c1ccccc1,mutagenic
+CC1(OC1)c1ccccc1,mutagenic
+N#N=Nc1nc2c(n1C)ccc1c2cccc1,mutagenic
+NC(=N)c1ccc2c(c1)[nH]c(c2N)C(=N)N,non-mutagenic
+O=C1Nc2ccc(cc2C(=N[C@@H]1O)c1ccccc1)Cl,non-mutagenic
+COc1nsc2c1cccc2N,mutagenic
+CC(=O)OCN=[N+](C)[O-],non-mutagenic
+OC(COc1cccc2c1cccc2)CNC(=O)C,non-mutagenic
+Nc1cc2cccc3c2c2c1cccc2cc3,mutagenic
+CCCCCON=O,mutagenic
+CCCCOC(=O)CCC,non-mutagenic
+COc1ccc(cc1C(C)(C)C)O,non-mutagenic
+[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-],mutagenic
+OCC(CBr)(Br)C,non-mutagenic
+C[N+](CC1OC1)(C)C,mutagenic
+O=C(Nc1ccc(cc1)Cl)OCC12OOC2(C)c2c(O1)cccc2,mutagenic
+CN1CCOCC1,non-mutagenic
+Cc1cc(ccc1C)N=Nc1c(O)ccc2c1cccc2,non-mutagenic
+O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3,mutagenic
+O=C1C=CC(=O)N1,mutagenic
+ClCc1cc2cccc3-c4c(-c(c1)c23)cccc4,mutagenic
+N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)Cl,mutagenic
+Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,mutagenic
+ClCC(=O)CCl,mutagenic
+Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,non-mutagenic
+CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2,mutagenic
+[O-][N+](=O)c1cc2cccc(c2c2c1cccc2)[N+](=O)[O-],mutagenic
+C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C,non-mutagenic
+Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O,non-mutagenic
+Oc1cc(O)cc(c1)O,non-mutagenic
+Nc1ccc(cc1)S(=O)(=O)Nc1nccs1,non-mutagenic
+C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(O)(C)C)(C)C,mutagenic
+Clc1cncc(c1)Cl,non-mutagenic
+CC(C(=O)N(Cc1ccccc1)C)Br,non-mutagenic
+COP(=O)(OC)C,non-mutagenic
+CC(=O)C,non-mutagenic
+OC[C@H]1O[C@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1,non-mutagenic
+OCCS,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+CC(=O)N(c1ccccc1C)O,mutagenic
+OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,mutagenic
+N[C@@H](C(=O)OC(C)(C)C)CN=[N+]=[N-],mutagenic
+COc1cc(N)ccc1C,mutagenic
+n1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,mutagenic
+CCC(=O)OCc1ccccc1[N+](=O)[O-],non-mutagenic
+Clc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+Nc1ccc2c(c1)c(Cl)ns2,mutagenic
+OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C,non-mutagenic
+O=Nc1c(nc2n1ccs2)c1ccc(cc1)Cl,mutagenic
+OCC12OOC2(CO)Oc2c1cccc2,non-mutagenic
+CC[C@H](NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
+O=C1c2ccccc2C(=O)c2c1cccc2,mutagenic
+OC(=O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)N(c1ccc(cc1)c1ccccc1)O,mutagenic
+COc1c2ccccc2nc2c1cco2,mutagenic
+OC(COc1ccccc1C1=CCCC1)CNC(C)(C)C,non-mutagenic
+C/C=C/CC#N,non-mutagenic
+OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O,non-mutagenic
+CCBr,mutagenic
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)O,non-mutagenic
+C[C@H](CBr)O,mutagenic
+OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1cccc(c1)[N+](=O)[O-],mutagenic
+COc1nc2c(CBr)cccc2nc1OC,mutagenic
+CCCN(CCCCO)N=O,mutagenic
+Cc1ccc(cc1)[N+]#N,mutagenic
+OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)C(O)C1O)OC3,non-mutagenic
+ClCc1ccccc1[N+](=O)[O-],mutagenic
+COc1cccc2c1C(=O)c1c(O)c3C(O)CC(Cc3c(c1C2=O)O)(O)C(=O)CO,mutagenic
+ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)Cc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,non-mutagenic
+CN=C=O,non-mutagenic
+OC(=O)CI,mutagenic
+Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,mutagenic
+CCCC,non-mutagenic
+CNc1ccc2c(c1C)ncc(n2)C,mutagenic
+C1CC23C(C1)(O3)C=CC=C2,mutagenic
+[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,mutagenic
+OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)C,mutagenic
+Brc1ccc(cc1)c1ccccc1,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)snc2Cl,mutagenic
+CN[C@H](Cc1ccccc1)C,non-mutagenic
+Cc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+CCOCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCOCC)N,non-mutagenic
+COc1cc(N)c(cc1N)[N+](=O)[O-],mutagenic
+Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O,mutagenic
+CC(C#N)O,non-mutagenic
+C=CCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,mutagenic
+OC1C(O)c2cccc3c2c2c1cccc2cc3,non-mutagenic
+NC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/c1ccco1,mutagenic
+BrCCOC(=O)C(C(C(=O)OCCBr)O)O,mutagenic
+OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O,non-mutagenic
+c1cnc2c(c1)c1c(cc2)CCC2C1O2,mutagenic
+BrC(=C)C(=O)C,mutagenic
+S(Cc1ccccc1)Cc1ccccc1,non-mutagenic
+Fc1cnc2c(c1)cc(c1c2cccc1)F,non-mutagenic
+O=C/C=C/C(O)C,mutagenic
+Clc1ccc(cc1)CO/N=C/c1c(C)n(c2c1cc(cc2)[N+](=O)[O-])Cc1ccccc1,non-mutagenic
+Oc1cccc2c1c1ccc3c(c1cc2)cccc3,mutagenic
+ClCCN([P@]1(=O)NCCCO1)CCCl,mutagenic
+CC/C=C/C=C/C=C/C=C/C=O,non-mutagenic
+COc1ccccc1N,mutagenic
+C[C@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)O,mutagenic
+CCC1(C)CO1,non-mutagenic
+CCC(=C)C=O,mutagenic
+Oc1ccc(cc1)/C=N/c1snc2c1cc(Cl)cc2Cl,mutagenic
+O=C(c1ccccc1N)OC/C=C/c1ccccc1,non-mutagenic
+Cc1ccc2c(n1)cccc2,mutagenic
+ClC(Br)Br,non-mutagenic
+Cc1ccc2c(c1)cc(cc2)[N+](=O)[O-],mutagenic
+CC1(OC1)c1ccc(cc1)Br,non-mutagenic
+Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O,non-mutagenic
+CC(NC(C)C)C,non-mutagenic
+NC(=N)NC(=O)c1nc(Cl)c(nc1N)N,mutagenic
+C/C(=C/C)/C#N,non-mutagenic
+Cc1ccc(cc1)Cc1ccccc1,non-mutagenic
+O=NN(Cc1cccc(c1)Br)C,mutagenic
+CC(=O)N(c1ccc(cc1)Sc1ccccc1)OC(=O)C,mutagenic
+CCC[C@H]([C@H](CO)CC)O,non-mutagenic
+CNC(=O)N(c1ccccc1)c1ccccc1,non-mutagenic
+C1O[C@H]1[C@@H]1CC[C@H]2[C@@H](C1)O2,mutagenic
+Clc1ccccc1,non-mutagenic
+COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1,mutagenic
+[O-][N+](=O)c1c(C)cccc1C,non-mutagenic
+ClC(=C(SSc1ccccc1[N+](=O)[O-])Cl)Cl,mutagenic
+Nc1ccc(cc1C)NOS(=O)(=O)O,mutagenic
+OCC1OC(C(C1O)O)n1ccc(nc1=O)N,non-mutagenic
+CC(COS(=O)(=O)c1ccc(cc1)C)C,non-mutagenic
+CN(CCNC(=O)c1cccc2c1sc1ccccc1c2=O)C,mutagenic
+Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C,mutagenic
+BrCc1ccccc1CBr,non-mutagenic
+COC(=O)c1ccccc1O,mutagenic
+BrCCCCBr,mutagenic
+c1ccc(cc1)Cn1cncc1,mutagenic
+CCC12OC2O1,mutagenic
+OCCc1sc[n+](c1C)Cc1cnc(nc1N)C,non-mutagenic
+OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O,non-mutagenic
+[O-][N+](=O)c1c2ccccc2c2c(c1C)c1ccccc1cc2,mutagenic
+CC1CCc2c(C1)occ2C,non-mutagenic
+CN(C1Cc2cccc3c2c(C1)ccc3)C,mutagenic
+COCCOCCOP1(OCCOCCOC)NP(OCCOCCOC)(OCCOCCOC)NP(N1)(OCCOCCOC)OCCOCCOC,non-mutagenic
+O=Nc1c(CC)cccc1CC,mutagenic
+O=C(c1ccccc1O)Oc1ccccc1,non-mutagenic
+COc1ccc2c(c1)C1CCCCC1C1C2O1,non-mutagenic
+O=C/C=C/C=C/C=C/C=C/[C@@H](CC)O,mutagenic
+Nc1ccc2c(c1)cc1c(n2)cccc1,mutagenic
+[CH-]1Nc2c(C(=N)[N+]1=O)ncn2C,mutagenic
+Fc1cccc2c1nccc2,mutagenic
+OC1CC=Cc2c1nccc2,non-mutagenic
+Oc1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],mutagenic
+O=C(Cn1c(=O)sc2c1cccc2)OCc1ccccc1,non-mutagenic
+ON(c1ccccc1)C(=O)C,non-mutagenic
+Clc1c(Cl)c(Cl)c(c2c1cccc2)Cl,non-mutagenic
+COc1ccc2c(c1)nc(n2C)N,mutagenic
+CCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,mutagenic
+c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+O=C1c2ccccc2-c2c1ccc1c2cccc1,mutagenic
+CCCCCCCCCCC,non-mutagenic
+OCC1OC(CC1O)n1cc(I)c(nc1=O)N,non-mutagenic
+COC(=O)/C(=C(/c1cc(Cl)ccc1Cl)\OP(=O)(OC)OC)/Cl,non-mutagenic
+OCC1CC(C(O1)n1cnc2c1ncnc2N)O,mutagenic
+O=CC1=C(CC(C2=CCC(C2)(C)C)C)C(OC1)O,non-mutagenic
+OC[C@@H](CCl)Cl,mutagenic
+CCOC(=O)OC(=O)OCC,non-mutagenic
+NC(=N)c1ccc(cc1)c1cc2c(s1)cc(cc2)C(=N)N,non-mutagenic
+N#N=NC(c1ccccc1)c1ccccc1,mutagenic
+Cc1cncc(n1)C,mutagenic
+CCCCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCCCC,mutagenic
+FC[C@H]1CO1,mutagenic
+OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O,mutagenic
+CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,mutagenic
+Fc1cccc2c1ccc1c2cccn1,mutagenic
+CCCc1cc(O)nc(n1)S,non-mutagenic
+[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3CCCC1,mutagenic
+Cc1ccc(c(c1O)C)C,non-mutagenic
+COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1ccc(cc1C)C,mutagenic
+ClCC1=C(Cl)C(=O)OC1,mutagenic
+Clc1cc(NC(=O)c2c(O)c(Cl)cc(c2Cl)Cl)c(c(c1)Cl)O,non-mutagenic
+NC(=O)c1cccnc1,non-mutagenic
+O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F,mutagenic
+CCCCCCC(OC(=O)C)C/C=C/CCCCCCCC(=O)OC,non-mutagenic
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,non-mutagenic
+CCCCCCCCBr,non-mutagenic
+CCO[C@@H]1O[C@H](OCC)C[C@H]2[C@@]1(C)C[C@H]1[C@@H](C[C@@H]2C)OC(=O)C1=C,mutagenic
+CCOO,mutagenic
+Cc1ccc2c(c1)cccc2C,non-mutagenic
+O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccccc1,mutagenic
+CC(C(C)(C)C)OP(=O)(F)C,non-mutagenic
+CN([C@H](CN1c2ccccc2Sc2c1cccc2)C)C,non-mutagenic
+O=C1c2ccccc2-c2c3c1cccc3c(cc2)O,mutagenic
+[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2,mutagenic
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1,mutagenic
+FC(C(F)(F)F)(Cl)F,non-mutagenic
+Cc1cnc2c(n1)cc(c1c2nc(n1C)N)C,mutagenic
+O=C1c2c(-c3c1c1ccccc1cc3)ccc1c2cccc1,non-mutagenic
+ClCCNCCCNc1c2ccccc2nc2c1cccc2OC,mutagenic
+C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,mutagenic
+[O-][N+](=O)c1ccc2c(c1)oc(=O)c1c2cccc1,mutagenic
+COc1c2oc(=O)ccc2cc2c1occ2,mutagenic
+SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,mutagenic
+Clc1ccc(c(c1Cl)O)Cl,non-mutagenic
+OS(=O)(=O)Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,non-mutagenic
+O1C[C@@H]1COc1cccc(c1)OC[C@@H]1OC1,mutagenic
+Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl,non-mutagenic
+c1cnc2c(c1)C=C[C@H]1[C@@H]2O1,mutagenic
+CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O,non-mutagenic
+CCP(=O)(OCC)OCC,non-mutagenic
+CC(c1ccc(cc1)O)(CC(C)(C)C)C,non-mutagenic
+Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC,non-mutagenic
+Cc1cc(N)c(cc1C)C,mutagenic
+Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N,mutagenic
+CCCCCCCC[C@H]1CO1,non-mutagenic
+O=S1(=O)CCCC1,non-mutagenic
+CCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,mutagenic
+CC(=O)OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,mutagenic
+CCc1ccccc1Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccccc1CC,mutagenic
+C1CCC2C(C1)c1ccccc1C1C2O1,non-mutagenic
+COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1,mutagenic
+Cc1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,mutagenic
+Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,non-mutagenic
+CN=NO,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c(cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Nc1ccc(cc1)Cc1ccc(cc1)N,mutagenic
+NCCCCCCN,non-mutagenic
+O=Cc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+NC(=S)NCC=C,non-mutagenic
+Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C,mutagenic
+CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C,non-mutagenic
+CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,mutagenic
+CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C,non-mutagenic
+OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O,mutagenic
+O=Nc1c(C)n(n(c1=O)c1ccccc1)C,mutagenic
+O=C(C1=C(C)OCCS1)Nc1ccccc1,non-mutagenic
+Nc1cccc(c1C)N,mutagenic
+[N-]=[N+]=NCC(C(=O)O)(N)C,mutagenic
+Cc1c2cc(C)c(cc2c(c2c1cccc2)C)C,mutagenic
+COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC,mutagenic
+O=CC1=C(O)C[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@@H]([C@@H]1CC2)CC[C@]3(C)O)C,non-mutagenic
+OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO,mutagenic
+[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3,mutagenic
+O=NN(COC(=O)C)C,mutagenic
+COC(=O)/C(=C/c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],mutagenic
+OC(=O)c1c(C(=O)O)c(Br)c(c(c1Br)Br)Br,non-mutagenic
+O=C(c1cccc2c1nccc2)OCc1ccccc1,non-mutagenic
+CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,mutagenic
+C1=C[C@@H]2[C@H](C=C1)O2,mutagenic
+OC(=O)C(CC(=O)c1ccccc1N)N,non-mutagenic
+Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,non-mutagenic
+c1ccc2c(-c3ccc4c(c3C2)c2ccccc2cc4)c1,mutagenic
+Nc1ccc2c(c1)cccc2,mutagenic
+ONc1ccc2c(c1)cccc2,mutagenic
+BrC(C1=C(Cl)C(=O)OC1)Br,mutagenic
+COC(=O)c1ccc(cc1)O,non-mutagenic
+Cc1ccc(cc1)N(C(=O)C)O,non-mutagenic
+CCCCNCCCC,non-mutagenic
+OCCN(C(=O)OCC)N=O,mutagenic
+CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N,non-mutagenic
+Oc1ccc2c(c1)cccc2,non-mutagenic
+Brc1c(Br)c(Br)c(c(c1Br)Br)Br,non-mutagenic
+CN(CCNC(=O)c1ccc2c(c1)nc1c(c2N)cccc1)C,non-mutagenic
+OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,non-mutagenic
+CN(C(c1ccccc1)(c1ccccc1)N(C)C)C,non-mutagenic
+Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C,non-mutagenic
+Oc1ccc2c(c1)nccc2,non-mutagenic
+OC(=O)C(Oc1ccc(cc1)[C@H]1CCCc2c1cccc2)(C)C,non-mutagenic
+CCCC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,mutagenic
+O=c1c2cccc3c2c2c(c1=O)cccc2cc3,non-mutagenic
+O=NN(CC(=O)C)C,mutagenic
+Cc1cccc(c1)OP(=O)(Oc1ccccc1)Oc1ccccc1,non-mutagenic
+[N-]=[N+]=NCCc1ccccc1,mutagenic
+Nc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],mutagenic
+CN(CCNC(=O)c1cccc2c1Oc1ccccc1O2)C,mutagenic
+Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,non-mutagenic
+OCCOc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+O1CC1,mutagenic
+O=NN(Cc1ccc(cc1)Cl)C,mutagenic
+COP(=S)(OC)OC,non-mutagenic
+CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C,non-mutagenic
+O=NN(C(=O)[C@@H]1CCCN1C(=O)C)CC(=O)O,mutagenic
+O=CC1=CC(C)C2C(C=C1C=O)CC(C2)(C)C,non-mutagenic
+Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-],mutagenic
+COc1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+CC(c1cccc(c1O)C(C)(C)C)(C)C,non-mutagenic
+COc1ccc(ccc1=O)[N+](=O)[O-],mutagenic
+C[C@@H]1O[C@H]1c1ccccc1,non-mutagenic
+c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,non-mutagenic
+CC(Cc1ccc(cc1)C(=O)C)C,non-mutagenic
+CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)c1ccccc1,non-mutagenic
+Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(C(=O)C)O,mutagenic
+Nc1ccc2-c3c(Cc2c1)cc(cc3)N,mutagenic
+CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,non-mutagenic
+CCC(=O)N(c1ccc(cc1)c1ccccc1)O,mutagenic
+COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,mutagenic
+Nc1cnc2c(c1)c1ccccc1cc2,mutagenic
+CNc1ccc(cc1)O,mutagenic
+C/C=C\C=C/C=O,mutagenic
+O=C1C=Cc2c(C1=O)cccc2,mutagenic
+OC1C2OC2c2c(C1O)cc1c(c2)c2ccccc2c2c1cccc2,mutagenic
+CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]1O)CO)C)C,non-mutagenic
+S=c1scc(s1)c1ccccc1,non-mutagenic
+c1ccccc1,non-mutagenic
+CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,non-mutagenic
+Clc1cc(O)c(c(c1)Cl)Cl,non-mutagenic
+O=NN(N(C(=O)/C(=N\O)/C(=O)C)c1ccccc1)C,mutagenic
+CSc1ccc(cc1C)OP(=S)(OC)OC,non-mutagenic
+C=CCOC(=O)c1ccccc1N,non-mutagenic
+COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O,non-mutagenic
+C=C[C@H]1CCC=CC1,non-mutagenic
+C1CCC2C(C1)c1ccccc1C=C2,mutagenic
+Cc1cc2nc3-c(n(c2cc1C)C)nc(=O)[nH]c3=O,mutagenic
+NC(=O)CN1C[C@@H](CC1=O)O,non-mutagenic
+OC(=O)CCCC(=O)O,non-mutagenic
+C=CCc1ccc(c(c1)OC)O,non-mutagenic
+Clc1cc2c(c3c1cccc3)ccc1c2cccc1,mutagenic
+CC(C=O)CC,non-mutagenic
+CCOP(=S)(SCSC(C)(C)C)OCC,non-mutagenic
+Cc1ccc(cc1C)S(=O)(=O)O,non-mutagenic
+CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1,mutagenic
+C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CO,non-mutagenic
+Oc1ccccc1O,non-mutagenic
+Cl/C=C/CSCC(C(=O)O)N,non-mutagenic
+CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,mutagenic
+Brc1c2ccc3c(c2cc2c1cccc2)cccc3,mutagenic
+Clc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl,non-mutagenic
+O1CC1COc1ccc(cc1)Cc1ccccc1,mutagenic
+O=NN1CCC=CC1,mutagenic
+O=Nc1ccc(cc1C(C)(C)C)c1ccccc1,mutagenic
+O=N#Cc1cc(C)cc(c1)C#N=O,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1,mutagenic
+ClCc1c2ccccc2c(c2c1cccc2)Cl,mutagenic
+O=NN(C(=O)N)CCC[C@H](C(=O)O)N,mutagenic
+O=CN(c1cccc(c1)Cl)O,non-mutagenic
+C1COCCOC2CCCCC2OCCOCCOCCOC2C(OCCO1)CCCC2,non-mutagenic
+CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,mutagenic
+CCCCN(CC(c1ccc(cc1)O)O)N=O,non-mutagenic
+CNc1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCC,mutagenic
+CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C,non-mutagenic
+COc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,mutagenic
+Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C,mutagenic
+CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C,mutagenic
+CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC,non-mutagenic
+Nc1c2CCCCc2nc2c1cccc2,mutagenic
+C[n+]1cccc(c1)C(=O)O,non-mutagenic
+[O-][N+](=O)c1ccccc1c1ccccc1,non-mutagenic
+C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OC(=O)C,non-mutagenic
+OCC1OC(CC1O)n1c(O)nc2c1nc(N)nc2O,non-mutagenic
+N#Cc1cccc2c1nccc2,mutagenic
+O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+ClC(C(=O)C(Cl)(Cl)Cl)Cl,mutagenic
+O=NN(C(=O)N)CCC(=O)O,mutagenic
+OCc1ccc(cc1)OC,non-mutagenic
+Oc1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,mutagenic
+Brc1ccc(cc1)C(=O)/C=C/c1ccccc1,non-mutagenic
+Sc1ccc(cc1)[N+](=O)[O-],mutagenic
+N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N,mutagenic
+COc1ccc(cc1N)[N+](=O)[O-],mutagenic
+O[C@@H]1[C@@H](O)C[C@@](C[C@H]1O)(O)C(=O)O,non-mutagenic
+BrC(=C)C(=O)O,non-mutagenic
+CN1CC(O)c2c3C1Cc1ccccc1-c3c1c(c2)OCO1,mutagenic
+Nc1cc(N)c(cc1N=Nc1cccnc1)C,mutagenic
+CCCCOP(=O)(Oc1ccccc1)OCCCC,non-mutagenic
+OCCC(C)C,non-mutagenic
+Nc1ccc(cc1)N=Nc1ccccc1,mutagenic
+OC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,mutagenic
+Nc1nc(N)c2c(n1)nc[nH]2,non-mutagenic
+N#Cc1ccccc1[N+](=O)[O-],non-mutagenic
+OC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,non-mutagenic
+OC(=O)/C=C/c1ccccc1[N+](=O)[O-],non-mutagenic
+Nc1ccc(c2c1cccc2)S(=O)(=O)O,non-mutagenic
+CCOC(=O)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2C=C,non-mutagenic
+CCOP(=O)(Oc1noc(c1)c1ccccc1)OCC,non-mutagenic
+CCCCON(C(=O)c1ccc(cc1)C)OC(=O)C,mutagenic
+C/C=C(/C=O)\Cl,mutagenic
+OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl,non-mutagenic
+OC(=O)CCC(=O)CC(=O)C,non-mutagenic
+ClC(C1=C(Cl)C(=O)OC1)Cl,mutagenic
+O=C(C(=C)C)OCCCCOC(=O)C(=C)C,non-mutagenic
+CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,non-mutagenic
+CCN(c1ccc(cc1)C(=C1C=CC(=[N+](CC)CC)C=C1)c1ccccc1)CC,mutagenic
+NCCNCCN,non-mutagenic
+COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1,mutagenic
+c1ccc2c(c1)[nH]nn2,mutagenic
+CC(=O)/C=C\c1ccc2c(c1)OCO2,non-mutagenic
+O=NN(C(=O)c1n(C)cnc1N(C(=O)OC(C)(C)C)C)C,mutagenic
+Cc1ccc2c(c1)c1cc3ccccc3cc1cc2,mutagenic
+Fc1ccc(cc1)C(=O)/C=C/c1ccccc1,non-mutagenic
+O[C@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,mutagenic
+COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O,mutagenic
+C=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,non-mutagenic
+OCCc1ccccc1,non-mutagenic
+CCC=O,non-mutagenic
+O=C(C1CCC2C(C1)O2)OCC1CCC2C(C1)O2,mutagenic
+OC1C=Cc2c(C1O)ccc1c2cc2ccc3c(c2c1)cccc3,mutagenic
+ClCC[N+](C)(C)C,non-mutagenic
+COC(=O)c1ccccc1NC,non-mutagenic
+CCOc1cccc(c1)[N+](=O)[O-],non-mutagenic
+FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F,mutagenic
+CC(COC(=O)C(=C)C)O,non-mutagenic
+ONc1ccc2c(n1)n1cccc(c1n2)C,mutagenic
+COc1cc(C=O)c(cc1OC)OC,non-mutagenic
+COc1nsc2c1cccc2OCC1CO1,mutagenic
+Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N,non-mutagenic
+OC1C=Cc2c(C1O)c1cc3ccc4c(c3cc1cc2)cccc4,mutagenic
+Cc1cscc1,non-mutagenic
+CN(C#N)C,non-mutagenic
+CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,non-mutagenic
+COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC,mutagenic
+CCOC1=CC(=O)C(=CC1=O)NC(=O)C,mutagenic
+BrC(C(Br)(Br)Br)Br,non-mutagenic
+CNC(=O)Nc1ccccc1,non-mutagenic
+Cc1cc(C)c(c(c1N)C)N,mutagenic
+CCNc1nc(NC(C)C)nc(n1)O,non-mutagenic
+C[C@H](CCl)O,mutagenic
+Nc1ccc2-c3c4c(-c2c1)cccc4ccc3,mutagenic
+[O-][N+](=O)CCO,mutagenic
+COc1ccc(c(c1)O)C(=O)c1ccccc1,non-mutagenic
+OC(=O)c1ccccc1C(=O)O,non-mutagenic
+CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N+](=O)[O-])C,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCC=C2,mutagenic
+Nc1sc2c(-c3cccnc3CC2(C)C)n1,mutagenic
+CCCC[C@H](COC(=O)C=C)CC,non-mutagenic
+Oc1ccccc1/C=N/c1snc2c1cccc2,non-mutagenic
+CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,mutagenic
+Oc1cccc(c1)Nc1ccccc1,non-mutagenic
+CCN(C(=S)SCC(=C)Cl)CC,mutagenic
+Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O,non-mutagenic
+CCN(C#N)N=O,mutagenic
+OCOC(C)(C)C,non-mutagenic
+BrCC(COP(=O)(OCC(CBr)(Br)C)OCC(CBr)(Br)C)(Br)C,non-mutagenic
+CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N,mutagenic
+CCCCCCCC(=O)O,non-mutagenic
+Oc1ccc2c(c1)c1c(cc2)ccc2c1ccn2C,mutagenic
+CC(=O)OCc1c2ccccc2c(c2c1ccc1c2cccc1)C,mutagenic
+[O-][N+](=O)c1c(N)cccc1O,non-mutagenic
+c1ccc2c(n1)c1ccc3c(c1cc2)nccc3,mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,non-mutagenic
+c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,mutagenic
+O[C@H](COc1cccc(c1C)C)CNC(C)(C)C,non-mutagenic
+O=Cc1cc(OC(=O)C)c2c(c1)N1CC3C(C(C2COC(=O)N)(O1)OC(=O)C)N3C(=O)C,mutagenic
+OC1C2OC2c2c(C1O)c1cccnc1cc2,non-mutagenic
+CN(c1ccc(cc1)N(C)C)C,mutagenic
+CCCN(c1snc2c1cccc2)C(=O)CCCl,mutagenic
+ClCCN(CCCl)CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,mutagenic
+[O-][N+](=O)c1cnc(s1)N,mutagenic
+[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1,mutagenic
+CCCCCCCCCCCCCCCCCCN,non-mutagenic
+[O-][N+](=O)c1cc(N)c(c(c1)S(=O)(=O)O)O,non-mutagenic
+c1ccc2c(c1)cc1c(c2[C@@H]2CO2)ccc2c1cccc2,mutagenic
+Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O,non-mutagenic
+CCCCCCC=O,non-mutagenic
+COc1cc(cc(c1O)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@@H]1O)O)c1cccs1,mutagenic
+ClC(Br)(Cl)Cl,mutagenic
+CC[C@@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl,non-mutagenic
+Oc1nc2c(C)cccc2nc1O,mutagenic
+[O-][N+](=O)c1cccc2c1nc1ccccc1n2,mutagenic
+[O-][N+](=O)c1cc(ccc1c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+O=NN(Cc1ccc(cc1)Br)C,mutagenic
+CNc1ncnc(c1)Oc1ccc(cc1)N,mutagenic
+CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C,mutagenic
+CC(=O)Nc1ccc(cc1)Oc1ccccc1,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1[nH]2)[N+](=O)[O-],mutagenic
+COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O,non-mutagenic
+CC(=O)ON(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)C(=O)C,mutagenic
+CCCCCCCCCCCCCCCC(=O)O,non-mutagenic
+OC(=O)Cc1ccc(cc1)NC(=O)C,non-mutagenic
+COc1ccccc1O,non-mutagenic
+Cc1ccc2c(c1)nc1-c3ccccc3C(C(c1c2C)O)O,non-mutagenic
+COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1CCCC2)C,mutagenic
+O=C1CCCCCCCCCCCCCCO1,non-mutagenic
+OC[C@@H]1O[C@H](CN=[N+](C)[O-])[C@H]([C@@H]([C@H]1O)O)O,non-mutagenic
+ClCC=C,mutagenic
+NC(C(=O)O)CSC(C(F)F)(F)F,non-mutagenic
+C/C=C/c1cccc(c1OC)OC,mutagenic
+[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,mutagenic
+NC(=O)c1ccccc1,non-mutagenic
+CCCCN(CCCC)CCCC,non-mutagenic
+Oc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,mutagenic
+c1ccc2c(c1)nc1-c3cccc4c3c(-c1c2)ccc4,non-mutagenic
+CN(CCNC(=O)c1cccc2c1nc1ccccc1n2)C,mutagenic
+ClC[C@@]12[C@H](Cl)[C@@H]([C@H]([C@]2(CCl)C(Cl)Cl)CC1(Cl)Cl)Cl,mutagenic
+Oc1ccc2c(c1)nc([nH]2)N,mutagenic
+CCC/C=C(\C=O)/CC,non-mutagenic
+Nc1cccc(n1)N,mutagenic
+Cc1cc(ccc1N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O,non-mutagenic
+[O-][N+](=O)c1cc(ccc1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1,mutagenic
+C/C(=C\C=O)/Cl,mutagenic
+CC(=O)NCc1onc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)/C=N/OCc1ccccc1[N+](=O)[O-],mutagenic
+Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2Cl,non-mutagenic
+[O-][N+](=O)c1cccc2c1n[nH]c2,mutagenic
+ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl,mutagenic
+[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)c1ccccc1,mutagenic
+CCCCCN,non-mutagenic
+CC/C=C/1\OC(=O)c2c1cccc2,mutagenic
+CN(CCNC(=O)c1cccc2c1nc(cn2)c1ccccc1)C,mutagenic
+COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C,mutagenic
+CCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)C,non-mutagenic
+O=C1C=CC(=N#N)C=C1,mutagenic
+OC(=O)c1ccc(c(c1)C)[N+](=O)[O-],mutagenic
+C=CCOC[C@H]1CO1,mutagenic
+CC[C@H](OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
+OC1C(O)C2OC2c2c1ccc1c2c2ccccc2cc1,mutagenic
+CCCCOCC(=O)O,non-mutagenic
+CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C,non-mutagenic
+COc1ccc2c(c1)C1CCCCC1C=C2,mutagenic
+Cc1ccccc1C,non-mutagenic
+Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)O,non-mutagenic
+CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C,non-mutagenic
+CC(=O)C(=C)C,non-mutagenic
+CCOc1ccc(cc1)NC(=O)C[C@H](O)C,mutagenic
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,mutagenic
+ICC[C@@H]1OC[C@H](O1)CO,mutagenic
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1,mutagenic
+CC(CCOC(=O)CC(C)C)C,non-mutagenic
+ClCc1ccncc1,non-mutagenic
+COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O,mutagenic
+Cc1ccc(cc1)COS(=O)(=O)c1ccc(cc1)C,non-mutagenic
+OC(=O)COc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+ClC([N+](=O)[O-])(Cl)Cl,mutagenic
+Brc1ccc2c(c1)C1OC1C1C2CCCC1,non-mutagenic
+CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C,non-mutagenic
+O=Cc1ccc(o1)[N+](=O)[O-],mutagenic
+OCc1cccc(c1)[N+](=O)[O-],non-mutagenic
+Oc1ccc(c(c1)C)C,non-mutagenic
+O=CC1=CCCC2(C1(C=O)C2)C,mutagenic
+CSc1ccc(cc1)Cl,non-mutagenic
+ONc1ccc(cc1)C(=O)C,mutagenic
+OC(=O)c1cc(O)c(c(c1)O)O,non-mutagenic
+C=CCN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+Oc1ccc2c(c1O)c(C)c1c(c2)c2ccccc2cc1,mutagenic
+CCC(COC(=O)CCCCC(=O)O)CCC(O)C,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)N)N,mutagenic
+OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,mutagenic
+Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,mutagenic
+Oc1cccc2c1C(=O)c1c(C2=O)cccc1O,mutagenic
+OCCCCCCCCCCCCCCCCCC(=O)O,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2,mutagenic
+CN(c1ccc(cc1)c1ccc(cc1)N(C)C)C,non-mutagenic
+O/N=C(/c1ccc2c(c1)nc([nH]2)NC(=O)OC)\c1ccc(cc1)F,mutagenic
+COc1c(O)c2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,mutagenic
+Fc1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,mutagenic
+N#CC(N=NC(C#N)(C)C)(C)C,non-mutagenic
+C=CC(=O)NCCC[N+](C)(C)C,non-mutagenic
+OC(=O)C[N+](C)(C)C,non-mutagenic
+OCCNCCO,non-mutagenic
+Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O,non-mutagenic
+Nc1cc([N+](=O)[O-])c(cc1Cl)N,mutagenic
+COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC,mutagenic
+O=C1OCCN1/N=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)[N+](=O)[O-])Cl,non-mutagenic
+CCCCOCC=O,non-mutagenic
+CCCC[C@H](COC(=O)/C=C/c1ccc(cc1)OC)CC,non-mutagenic
+CS(=O)CCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,non-mutagenic
+CCCCOC(=O)c1ccc(cc1)O,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1[N+](=O)[O-],mutagenic
+O/N=C(/c1ccccc1)\N,mutagenic
+Clc1cc(N)c(c(c1)C(=O)O)Cl,mutagenic
+CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,mutagenic
+CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,non-mutagenic
+Nc1ccc(cc1)N=Nc1cccc(c1N)N,mutagenic
+CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@@H]2O)C[C@](C(=O)O)(O)C,non-mutagenic
+OC(=O)C(Oc1ccc(cc1)[C@@H]1CC1(Cl)Cl)(C)C,non-mutagenic
+O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N,non-mutagenic
+CC(COC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
+Oc1cnnc(n1)O,mutagenic
+C=Cc1ccccc1C=C,non-mutagenic
+Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O,non-mutagenic
+O=C(C(=C)C)OCCOC(=O)C(=C)C,non-mutagenic
+CCCCCCCCCCCC(=O)O,non-mutagenic
+Nc1ccc(cc1)c1ccccc1C,mutagenic
+OC(=O)C(Br)(Br)Br,mutagenic
+CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O,mutagenic
+Ic1cc2cccnc2c(c1)C(=O)O,non-mutagenic
+ClC([C@H]1OC1)(Cl)Cl,mutagenic
+O=S(=O)(N1C2C1c1ccccc1-c1c2cccc1)Cc1ccccc1,mutagenic
+OC1CCCc2c1c([N+](=O)[O-])c1c3c2ccc2c3c(cc1)ccc2,non-mutagenic
+OCc1c(CO)cnc(c1O)C,non-mutagenic
+CC(CCOS(=O)(=O)C)C,mutagenic
+BrC(c1ccccc1)C(=O)NCc1ccccc1,non-mutagenic
+ClC(=O)c1c(Cl)cccc1Cl,mutagenic
+O=C1C=C(N)c2c(C1=O)cccc2,mutagenic
+Cc1cc2ccccc2c(c1)[N+](=O)[O-],mutagenic
+COS(=O)(=O)F,mutagenic
+Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1,non-mutagenic
+OCC1OC(C(C1O)O)n1cnc2c1ncnc2N,non-mutagenic
+ClCC(Cl)(Cl)Cl,non-mutagenic
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-],mutagenic
+CC(=C)C=O,mutagenic
+c1ccc2c(c1)cc1c(c2)c2Oc2c2c1cccc2,mutagenic
+Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,mutagenic
+Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,non-mutagenic
+CC[C@H](c1ccccc1O)C,non-mutagenic
+c1ccc(cc1)Cc1ccccc1OCC1CO1,mutagenic
+CC[n+]1c2ccccc2nc2c1cccc2,mutagenic
+O=CC1=C2C=C(C)OC=C2[C@H]([C@@](C1=O)(C)O)O,mutagenic
+Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1,mutagenic
+[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-],mutagenic
+CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,mutagenic
+Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl,non-mutagenic
+OCC(C(C(C(C1SCC(N1N=O)C(=O)O)O)O)O)O,non-mutagenic
+CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC,non-mutagenic
+[O-][N+](=O)c1cc(ccc1Cl)C(=O)O,mutagenic
+Clc1cccc(c1NC1=NCCN1)Cl,non-mutagenic
+N#CCCC#N,non-mutagenic
+OC(=O)CN=N#N,non-mutagenic
+C=COCC(F)(F)F,mutagenic
+[O-][N+](=O)c1ccc(cc1)Nc1[nH]cnc2-c1ncn2,non-mutagenic
+OC(=O)C[C@@H](C(=O)O)Cl,non-mutagenic
+Oc1ccc(cc1)C(=O)/C=C/c1ccccc1,non-mutagenic
+Clc1ccccn1,mutagenic
+OC1=C(C2=C(O)C(=C(C(=O)C2=O)C)O)C(=O)C(=O)C(=C1O)C,non-mutagenic
+COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1,mutagenic
+C[C@H](OC(=O)C)CN(C[C@@H](OC(=O)C)C)N=O,mutagenic
+Oc1cc2ccc3c4c2c(n1)ccc4ccc3,mutagenic
+[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-],mutagenic
+C[Si](N[Si](C)(C)C)(C)C,non-mutagenic
+Cc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,mutagenic
+ClCc1cnc(nc1Cl)Cl,mutagenic
+COc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N,mutagenic
+c1ccc(cc1)c1ccccc1,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-],mutagenic
+OC1C(O)c2cc3c(cc2-c2c1cccc2)ccc1c3cccc1,mutagenic
+CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)O)O,mutagenic
+N1CCNCC1,non-mutagenic
+O=C1C=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,mutagenic
+Cc1ccc2c(c1)cccc2[N+](=O)[O-],mutagenic
+O1CCOCCOCCOCCOCC1,non-mutagenic
+C=CCc1ccccc1OCC(CNC(C)C)O,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1,mutagenic
+CCOP(=S)(S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC)OCC,mutagenic
+OC/C=C(/CCC=C(C)C)\C,non-mutagenic
+Clc1ccc(c(c1)[N+](=O)[O-])Cl,mutagenic
+Nc1cccc2c1-c1ccccc1C2,mutagenic
+OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C,non-mutagenic
+OCCCNP(=O)(N(CCCl)CCCl)O,mutagenic
+OCC(Cl)(Cl)Cl,mutagenic
+CCCCNc1snc2c1cccc2,non-mutagenic
+O=CNc1ccccc1,non-mutagenic
+CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC,mutagenic
+CC(C1=CC(=O)C(=CC1=O)C)C,non-mutagenic
+OC1OC(=O)C(=C1Cl)Cl,mutagenic
+Fc1ccc2c(c1)cccn2,mutagenic
+C=Cc1ccc(cc1)[N+](=O)[O-],mutagenic
+COC(=O)c1occ(c1c1ccccc1)c1ccccc1,non-mutagenic
+CN=[N+](C)[O-],mutagenic
+CCC(=O)OCc1ccc(cc1)[N+](=O)[O-],mutagenic
+CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,non-mutagenic
+CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl,mutagenic
+O1C2C1c1cscc1-c1c2csc1,mutagenic
+CC(OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC(C)C)N)C,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2nccc1,mutagenic
+c1ccc2c(c1)cc1c(c2)c2cnccc2cc1,mutagenic
+Oc1cccc2c1C(=O)c1c(C2)cccc1O,non-mutagenic
+Nc1cccc2c1c(N)ccc2,mutagenic
+CC(=O)c1cccn1[N+](=O)[O-],mutagenic
+SCc1ccccc1,non-mutagenic
+Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1N)[N+](=O)[O-],mutagenic
+Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br,mutagenic
+CC(=O)Nc1ccc(cc1)C,mutagenic
+Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,mutagenic
+Br/C=C/c1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,non-mutagenic
+N#Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+OCC1C=CC(C1)n1cnc2c1nc(N)nc2O,non-mutagenic
+COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C,mutagenic
+C=CC(=O)OC(C)(C)C,non-mutagenic
+Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)NC1CCCCC1,non-mutagenic
+CCCC[C@@H]1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1,mutagenic
+BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O,mutagenic
+CCc1nc2c(nc1CC)ccc(c2C)NC,mutagenic
+O=C(C(Br)(C)C)NCc1ccccc1,non-mutagenic
+COP(=O)OC,mutagenic
+NC(=O)NO,mutagenic
+CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C,non-mutagenic
+[O-][N+](=O)c1n(C)cnc1c1ccccc1,mutagenic
+CNc1ccc2c(c1)c1cc(O)ccc1cc2,mutagenic
+BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],mutagenic
+CCN(c1ccc2c(c1)oc(=O)cc2C)CC,non-mutagenic
+Clc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O,mutagenic
+Oc1cc(Cl)cc(c1)Cl,non-mutagenic
+ClCc1c2ccccc2cc2c1cccc2,mutagenic
+CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)(C)O,non-mutagenic
+CCCCBr,mutagenic
+Cc1cc(C)c(cc1C)C,non-mutagenic
+Nc1cc(N)c(c(c1)[N+](=O)[O-])c1ccccc1,mutagenic
+CCc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+COc1ccc(cc1)[Se]c1ccc(cc1)OC,mutagenic
+c1cc2[C@@H]3N[C@@H]3c3c2c(c1)ccc3,mutagenic
+O=C1c2cc(ccc2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1,non-mutagenic
+Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1,non-mutagenic
+c1cccs1,non-mutagenic
+CC(F)(F)F,non-mutagenic
+CCCCOB(OCCCC)OCCCC,non-mutagenic
+O=C1CCCCCCCCCCCC(=O)OCCO1,non-mutagenic
+[O-][N+](=O)NC(=N)N(N=O)CCC,mutagenic
+OC=O,non-mutagenic
+OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O,mutagenic
+Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,mutagenic
+CBr,mutagenic
+OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,non-mutagenic
+ClCCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,non-mutagenic
+CCCC=O,non-mutagenic
+CCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCC,mutagenic
+Cc1ccc2c(c1)ccc(c2)[N+](=O)[O-],mutagenic
+[O-][n+]1ccc(cc1)[N+](=O)[O-],mutagenic
+ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl,non-mutagenic
+n1ccc2c(c1)cc1c(c2)c2ccccc2cc1,mutagenic
+ClNc1ccc2-c3c(Cc2c1)cccc3,mutagenic
+[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1,mutagenic
+Cc1ccc(c2c1c1ccccc1[nH]2)C,mutagenic
+Cc1cc2ncccc2c2c1n(C)cn2,non-mutagenic
+C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,mutagenic
+CC(CNc1snc2c1cccc2)C,non-mutagenic
+[O-][N+](=O)c1ccc2c(-c3ccccc3C2=O)c1,mutagenic
+Nc1ccc2-c3c(Cc2c1)cccc3,mutagenic
+CN(c1ccc(cc1)N=Nc1ccc2c(c1)cn[nH]2)C,mutagenic
+BrCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C#N,mutagenic
+Cc1cc(C)c2c(c1)ccc1c2cccc1,mutagenic
+OC(=O)c1ccc(cc1N)[N+](=O)[O-],mutagenic
+CC(C(O)C)O,non-mutagenic
+CCC1(OCCc2c1[nH]c1c2cccc1C)CC(=O)O,non-mutagenic
+Nc1cc(N)c(cc1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1ccc(cc1)S(=O)(=O)O,mutagenic
+[O-][N+]1(C)CCC(=CC1)c1ccccc1,non-mutagenic
+CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C,mutagenic
+COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@H]4C[C@H]4[C@H]3[C@@H](CC1=O)OCC=C4C2,non-mutagenic
+CNc1c(C)cc2c(c1N)cccn2,non-mutagenic
+COc1nncc2c1cccc2,non-mutagenic
+CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,non-mutagenic
+Clc1ccc(c(c1)C(=O)O)O,non-mutagenic
+O=NN1C[C@H](C)C(=O)NC1=O,mutagenic
+ClCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,mutagenic
+CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C,non-mutagenic
+COc1ccc(cc1)[N+](=O)[O-],mutagenic
+c1cc2C=Cc3c2c(c1)cc1c3ccc2c1C=C[C@@H]1[C@H]2O1,mutagenic
+O=C1CCCc2c1ccc1c2ccc2c1cccc2,mutagenic
+Nc1cccc(c1)N,mutagenic
+O=NN1CCN(CC1)N=O,mutagenic
+C[N+](Cc1ccccc1)(C)C,non-mutagenic
+O=C=Nc1cccc2c1cccc2N=C=O,non-mutagenic
+CCCCCCCCCCCCS,non-mutagenic
+COc1cccc2c1cc1NC(=O)c3c1c2c1OCOc1c3,mutagenic
+S1CCSCC1,mutagenic
+O=C([C@@H]1OC1(C(=O)N)C(=O)N)c1ccccc1,mutagenic
+CCCCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,mutagenic
+Nc1ccc(cc1C)Cc1ccc(c(c1)C)N,mutagenic
+O=CC(Cl)(Cl)Cl,mutagenic
+CCCCCC/C=C\CCCCCCOC(=O)C,non-mutagenic
+Oc1ccc2c(c1)cccc2S(=O)(=O)O,non-mutagenic
+CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O,non-mutagenic
+CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,non-mutagenic
+CCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CC,mutagenic
+Nc1ccc2c(c1)cccn2,non-mutagenic
+OC(=S)c1ccccc1,non-mutagenic
+CCOP(=O)(Oc1cc(C)nc(n1)C(C)C)OCC,mutagenic
+COC(CCOC(=O)C)C,non-mutagenic
+OCC(C(C(C(C(=O)O)O)O)O)O,non-mutagenic
+CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)O)cccc2,mutagenic
+OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+O=c1[nH]c(=O)[nH]c(=O)[nH]1,non-mutagenic
+Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+CCCCCC(=O)OC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)C(=O)C,non-mutagenic
+O=NN1CCC[C@@H](C1)O,mutagenic
+ClCC(=O)c1ccc(cc1Cl)Cl,mutagenic
+[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,mutagenic
+[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,non-mutagenic
+Nc1ccc2c3c1-c1ccccc1-c3ccc2,mutagenic
+CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C,mutagenic
+BrCC(C(OP(=O)(OC(C(CBr)Br)C)OC(C(CBr)Br)C)C)Br,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2)cccc3,mutagenic
+O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2,mutagenic
+ON1c2ccccc2C(=O)C1(C)c1ccccc1,non-mutagenic
+c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1,mutagenic
+COc1cc(OC)c2c(c1)OC1C2C=CO1,mutagenic
+BrCC(Br)(Br)Br,mutagenic
+C[n+]1cccc2c1C=C[C@@H]1[C@H]2O1,mutagenic
+CNN=NC,mutagenic
+N#N=Nc1nc2c(n1C)c(C)cc1c2cccn1,mutagenic
+COC(=O)C1=C(C)N=C(C(=C(OCCc2ccc(cc2)N2CCN(CC2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])C,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl,mutagenic
+O=c1c2cc3ccccc3c3c2c2c(c1=O)cccc2cc3,mutagenic
+Cc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,mutagenic
+CN(C(=S)N(C)C)C,non-mutagenic
+CCCCCCCCCCCCCCN(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)C,mutagenic
+C=C=O,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2ccc[n+]1[O-],non-mutagenic
+C=Cc1ccccc1Cl,non-mutagenic
+BrCc1cc2cccc3-c4c(-c(c1)c23)cccc4,mutagenic
+ClCCc1cn(C2CC(C(O2)CO)O)c(=O)nc1N,non-mutagenic
+NC(=S(=O)=O)N,mutagenic
+Fc1cnc2c(c1)ccc1c2cc(F)cn1,non-mutagenic
+O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C,non-mutagenic
+OC[C@@H]1O[C@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)O)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,non-mutagenic
+Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+O=C1C=CC(=O)c2c1c(O)c(c(c2O)Cl)Cl,mutagenic
+OCCOCCOC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C,non-mutagenic
+O=CN(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)O,mutagenic
+Brc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+Fc1cnc2c(c1)cccc2,non-mutagenic
+[O-][N+](=O)c1c(C)cccc1C(=O)O,mutagenic
+O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1,mutagenic
+CCOP(=S)(OP(=S)(OCC)OCC)OCC,mutagenic
+O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N,non-mutagenic
+O[C@H]1[C@H](O)c2nc3ccc4c(c3cc2-c2c1cccc2)cccc4,non-mutagenic
+CC(CN(CC(C)C)CC(C)C)C,non-mutagenic
+[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3,mutagenic
+BrCc1ccc(cc1)Br,non-mutagenic
+O=Cc1c(Cl)cccc1Cl,non-mutagenic
+CNc1nc2c(n1C)ccc1c2cccn1,mutagenic
+ClCC1(C(Cl)Cl)C2C(C(C1(C(Cl)Cl)C(C2Cl)Cl)Cl)Cl,non-mutagenic
+NCCN,mutagenic
+Nc1sc2c(n1)C1CCCNC1CC2,non-mutagenic
+O[C@@H]([C@@H](C(=O)O)O)C(=O)O,non-mutagenic
+OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,mutagenic
+c1scc(n1)c1nc2c([nH]1)cccc2,mutagenic
+c1scc(n1)c1nc2c([nH]1)cccc2,non-mutagenic
+CCCCOc1ccc(cc1)CC(=O)NO,mutagenic
+[O-][N+](=O)c1nc2c([nH]1)cccc2,mutagenic
+Nc1ccc2c(n1)n1cccc(c1n2)C,mutagenic
+Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])N,mutagenic
+[O-][N+](=O)c1ccc2c(c1)cc(c1c2cc(cc1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+NC(=O)c1cccc(c1)[N+](=O)[O-],mutagenic
+Cc1ccc2c(c1)ccc(=O)o2,non-mutagenic
+OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C,non-mutagenic
+ONc1ccccc1,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1cc([N+](=O)[O-])c(c(c1[nH]2)[N+](=O)[O-])O,mutagenic
+ONc1ccc(cc1)C,mutagenic
+COc1ccccc1[N+](=O)[O-],mutagenic
+Oc1nncc2c1cccc2,non-mutagenic
+Cc1cc(C)c(c(c1)C)N,mutagenic
+CC(C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc(o1)/C=N/n1c(=O)cc(cc1c1ccccc1)c1ccccc1,mutagenic
+O=C1COC(=C1O)C,mutagenic
+[O-][N+](=O)[C@@H](CC)Cl,mutagenic
+COC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC)N,mutagenic
+[O-][N+](=O)c1ccc(o1)CNCCO,mutagenic
+COc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,mutagenic
+Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O,non-mutagenic
+COc1cc(CCC(=O)C)ccc1O,non-mutagenic
+CN[C@@H]([C@H](c1ccccc1)O)C,non-mutagenic
+NCCc1ccc(c(c1)O)O,mutagenic
+CCCC/C=C/C=O,mutagenic
+COC(=O)c1cccc2c1c(=O)c1c(o2)c2c(cc1OC)O[C@H]1[C@H]2C=CO1,mutagenic
+CC1=CC(O)C2CC1C2(C)C,non-mutagenic
+ICCc1ccc(cc1)OCc1ccccc1,mutagenic
+CCOC(=O)c1[nH]c2c(c1/N=C/c1cc(OC)c(c(c1)OC)OC)cccc2,mutagenic
+O=C1N[C@H](Nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],mutagenic
+C=CC(=O)N1CCN(CC1)c1ccccc1,non-mutagenic
+CC(=O)c1ccc(s1)[N+](=O)[O-],mutagenic
+n1ccncc1,non-mutagenic
+CC1c2ccccc2-c2c1cccc2,mutagenic
+CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,non-mutagenic
+COC=C,non-mutagenic
+OC1C(OC(C(C1O)O)COC1OCC(C(C1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,non-mutagenic
+ClC(C(=O)O)Cl,mutagenic
+O=C1c2ccccc2-c2c3c1cccc3ccc2,mutagenic
+BrC(C(Br)C)COP(=O)(OCC(C(Br)C)Br)OCC(C(Br)C)Br,mutagenic
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,non-mutagenic
+[O-][N+](=O)c1ccccc1S(=O)(=O)O,non-mutagenic
+CCCCCCC(=O)OCC,non-mutagenic
+CC(OC(Cl)(C)C)(Cl)C,mutagenic
+CCOc1ccc(cc1)N=[N+](c1ccc(cc1)OCC)[O-],non-mutagenic
+Oc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,mutagenic
+O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-],mutagenic
+CC(=C)C(=O)OC[C@H]1CO1,mutagenic
+Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=N/N1CC(NC1=O)C,mutagenic
+COC(=O)C(NC(=O)C)CSCC(c1ccccc1)Br,non-mutagenic
+Cc1cc(ccc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,mutagenic
+ClCC(=O)c1ccc(cc1)NC(=O)C,mutagenic
+OCNC(=O)CCl,non-mutagenic
+ClCc1ccc(cc1)c1nc2-c(c1)c([nH]cn2)N[C@@H](c1ccccc1)C,mutagenic
+O=CC1=CC2(O)CC(CC2C(C=C1C=O)C)(C)C,mutagenic
+COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O,non-mutagenic
+c1ccc2c(c1)c1Cc3ccc4c(c3Cc1cc2)cccc4,mutagenic
+OCC1(C)C=C2C(=C(C)C3(C(C2=O)(C)O)CC3)C1O,mutagenic
+OCCI,mutagenic
+C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,non-mutagenic
+Clc1ccc(cc1)S(=O)O,non-mutagenic
+O=C1NC(=O)NC1(c1ccccc1)c1ccccc1,non-mutagenic
+Oc1ccccc1c1nc2c(o1)cccc2,non-mutagenic
+ClCCC(=O)N(c1snc2c1cccc2)CC(C)C,non-mutagenic
+O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O,mutagenic
+ClCC(=O)OC(P(=O)(OC)OC)C(Cl)(Cl)Cl,non-mutagenic
+[O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(F)(F)F,non-mutagenic
+CCCCN(CCC(=O)O)N=O,mutagenic
+Clc1ccc2c(c1)oc1c2cccc1,mutagenic
+COc1cc(OC)c(cc1C1OC1C)OC,mutagenic
+NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+COc1c2OCOc2cc2c1nc1occc1c2OC,mutagenic
+Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+CCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,mutagenic
+OS(=O)(=O)c1ccc2c(c1)c(N=Nc1ccc(c(c1)C(=O)O)O)ccc2N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,mutagenic
+[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+CC(=O)N(c1ccc(cc1)[N+](=O)[O-])O,mutagenic
+CCCCCCCCCC(=O)O,non-mutagenic
+NC(C(=O)O)CSC(C(Cl)F)(F)F,non-mutagenic
+COc1c2ccc(=O)oc2c(c2c1cco2)OC,non-mutagenic
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,non-mutagenic
+NC(C(=O)OC(C)(C)C)CN=N#N,mutagenic
+CCCCOC(=O)COc1ccc(cc1Cl)Cl,non-mutagenic
+Nc1ccc(c(c1Cl)Cl)Cl,non-mutagenic
+Cc1cc2cccc3c2c2c1cc1ccccc1c2cc3,mutagenic
+C/C=C\C=C,non-mutagenic
+Clc1cccc2c1nccc2,mutagenic
+OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO,mutagenic
+CN(CCO[C@@H](c1ccccc1C)c1ccccc1)C,non-mutagenic
+CC[C@]1(OCCc2c1[nH]c1c2ccc(c1CC)O)CC(=O)O,mutagenic
+O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2C(=O)C)C)C,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1C)[N+](=O)[O-])C,mutagenic
+Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)O)C,mutagenic
+CC[N+](=C1C=CC(=C(c2ccc(cc2)S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,mutagenic
+Nc1cc2cccc3-c4c(-c(c1)c23)cccc4,mutagenic
+Cc1c2cc(C)c3c(c2nc2c1cccc2)cccc3,mutagenic
+O=C/C(=C(/C(=O)O)\Br)/Br,mutagenic
+O=C1CSC(=S)N1,non-mutagenic
+N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1,non-mutagenic
+BrCC=C,mutagenic
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,non-mutagenic
+[O-][N+](=O)c1ccc(o1)c1cscn1,mutagenic
+NC(=N)NN=C(/C=C\c1ccc(o1)[N+](=O)[O-])/C=C\c1ccc(o1)[N+](=O)[O-],mutagenic
+O=S1OC[C@H]2[C@H](CO1)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,non-mutagenic
+Clc1ccc(c(c1)Cl)Cl,non-mutagenic
+N#C[C@@H]1COCCN1[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,non-mutagenic
+O=NN(Cc1cccc(c1)OC)C,mutagenic
+[C-]#[O+],non-mutagenic
+CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl,mutagenic
+Cc1cc(C)cc(c1)N,mutagenic
+Oc1c(Cl)cc(c(c1Cl)Cl)Cl,non-mutagenic
+CC(=O)Oc1cccc2c1nccc2,non-mutagenic
+Fc1cc(F)c2c(c1)nccc2,mutagenic
+CCCCCCCCCCOC(=O)C(=C)C,non-mutagenic
+O=C(c1ccccc1)C(=O)C,non-mutagenic
+Cc1ccc2c(c1)c(C)c1c(c2)cccc1,mutagenic
+OCC1OC(CC1O)n1cnc2c1ncnc2N,non-mutagenic
+CC(S)C,non-mutagenic
+Clc1cccc2c1cc1ccccc1c2,non-mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)sc4ccc3,mutagenic
+CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)O,mutagenic
+Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O,non-mutagenic
+CC(=O)N(c1ccc(c(c1)Cl)Cl)O,non-mutagenic
+OCc1ccc2c(c1)c(CO)c1c(n2)c2ccccc2cc1,mutagenic
+ClC(c1ccccc1)C(=O)NCc1ccccc1,mutagenic
+O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O,non-mutagenic
+Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl,non-mutagenic
+OCC1OC(CC1O)n1cc(C=O)c(=O)[nH]c1=O,non-mutagenic
+O1C(C1c1ccccc1)c1ccccc1,non-mutagenic
+OCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,non-mutagenic
+OC1C2OC2c2c(C1O)ccc1c2ccc2c1CCC2,mutagenic
+Cc1nccc2c1[nH]c1c2cccc1,mutagenic
+O=NN1C(Cc2c(C1C)[nH]c1c2cc(cc1)[N+](=O)[O-])C(=O)OC,mutagenic
+CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC[N+](C)(C)C,mutagenic
+COc1ccc2c(c1)oc(=O)cc2CBr,non-mutagenic
+Nc1ccc2c(c1)nc1c(n2)cc(cc1)N,mutagenic
+Nc1ccc2-c3c(Cc2c1C(C)(C)C)cccc3,non-mutagenic
+c1ccc2c(c1)cccc2,non-mutagenic
+COc1ccc(cc1)O,non-mutagenic
+Oc1ccc2c(c1)c1c(cc2)ccc2c1CCN2C,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2,mutagenic
+C[C@H](CNC[C@H](O)C)O,non-mutagenic
+c1ccc2c(c1)[nH]cn2,non-mutagenic
+OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CCC(=O)O,non-mutagenic
+COP(=O)(SC)OC,non-mutagenic
+CCc1ccnc2c1cccc2,non-mutagenic
+CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C,non-mutagenic
+[O-][N+](=O)[CH-]CCC,non-mutagenic
+Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O,non-mutagenic
+CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,mutagenic
+OC(=O)/C=C/c1ccc(cc1)N,non-mutagenic
+ClCc1ccc(cc1)F,non-mutagenic
+Cc1ccc(c(c1)C)C,non-mutagenic
+CCOCC(=O)O,non-mutagenic
+ONc1ccc(cc1)Oc1ccccc1,mutagenic
+NC(C(=O)O)Cc1ccccc1,non-mutagenic
+Nc1ccc(cc1N)c1ccc(c(c1)N)N,mutagenic
+Cc1cc2c(O)cccc2c2c1cc1ccccc1c2,mutagenic
+COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1ccc2c(c1)CCC(=O)N2,non-mutagenic
+CCCC(=O)OCC,non-mutagenic
+OC1CCC2(C(C1)CCC1C2CC(=O)C2(C1CCC2C(CCC(=O)O)C)C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1C=Cc3ccc2,mutagenic
+C=CC(=O)OCC(COC(=O)C=C)(C)C,non-mutagenic
+O=C1C=Cc2c(C1=O)c1ccc3c(c1cc2)cccc3,mutagenic
+Oc1cccc(c1C)O,non-mutagenic
+Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C,mutagenic
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,mutagenic
+C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C,non-mutagenic
+CC(OS(=O)(=O)c1ccc(cc1)C)C,mutagenic
+Nc1cccc2c1nc1c(N)cccc1n2,non-mutagenic
+CN(CC[C@H](c1ccccn1)c1ccccc1)C,non-mutagenic
+Clc1ccc(cc1)[N+](=O)[O-],mutagenic
+CCc1cnccn1,non-mutagenic
+Nc1scc(n1)c1scc(c1)[N+](=O)[O-],mutagenic
+ClC/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,mutagenic
+O=Cc1ccc(cc1)N,non-mutagenic
+OS(=O)(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,mutagenic
+Oc1ccc(c2c1C(=O)c1c(Cl)ccc(c1C2=O)O)Cl,mutagenic
+OS(=O)(=O)ONNCCc1ccccc1,mutagenic
+OCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+CNc1ccc2c(c1C)nc(cn2)C,mutagenic
+CC(=O)Nc1cccc2c1cccn2,non-mutagenic
+OC(=O)CC(C(=O)O)O,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2nc2ccc(cc2c1C)C,mutagenic
+C1CN=C(N1)N/N=C/c1c2ccccc2c(c2c1cccc2)/C=N/NC1=NCCN1,mutagenic
+COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2,mutagenic
+CCOc1cccc2c1nccc2,non-mutagenic
+O=C(c1ccccc1)/C=C/c1ccccc1,non-mutagenic
+CCOC(=O)CCl,non-mutagenic
+C#CCOCC[n+]1ccccc1/C=N/O,non-mutagenic
+O=C1C=C(C)C(=O)C(=C1)C,non-mutagenic
+ClCCN(CCCl)CCCl,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1[nH]2,mutagenic
+NC(C(=O)O)CN=N#N,mutagenic
+Oc1ccc2c(c1)nc(n2C)N,non-mutagenic
+CS(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,mutagenic
+OCCn1c(CO)ncc1[N+](=O)[O-],mutagenic
+OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C,non-mutagenic
+CCN=NC(OO)(C)C,non-mutagenic
+COC(=O)C,non-mutagenic
+ClCC(Cl)Cl,non-mutagenic
+O=CC1=CC(C)C2C(C(C1C=O)O)CC(C2)(C)C,non-mutagenic
+[O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)[N+](=O)[O-])C,non-mutagenic
+CC(=O)NN,mutagenic
+Nc1ccc(c(c1)O)C,mutagenic
+CCCCOC(=O)c1cccc2c1nccc2,non-mutagenic
+COc1ccc2c(c1)[nH]c1c2ccnc1C,mutagenic
+OCC1OC(OC23CC(C(=O)C3C(C3(C(=C2)C)CC3)(C)O)C)C(C(C1O)O)O,mutagenic
+[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1,non-mutagenic
+[O-][N+](=O)c1cnc(n1C)C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)O,non-mutagenic
+CC(=O)Nc1cc2Cc3c(-c2cc1O)cccc3,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)n[nH]c2,mutagenic
+O=C(C(=C)C)OCCCCCOC(=O)C(=C)C,non-mutagenic
+Cc1cc2ccccc2c(c1)C,non-mutagenic
+CCCCCCCCCCCC[C@H]1CO1,non-mutagenic
+Cc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+OC1C2OC2c2c(C1O)ccc1c2nc2ccc3c(c2c1)cccc3,mutagenic
+Cc1ccc(cc1N=Nc1cc(N)ccc1C)N,mutagenic
+OC(=O)c1ccc(c(c1)Cl)Cl,non-mutagenic
+Cc1ncc2c(n1)CCC2,non-mutagenic
+CCCCON(C(=O)c1ccc2c(c1)cccc2)OC(=O)C,mutagenic
+CN(C#N)N=O,mutagenic
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,non-mutagenic
+c1ccc2c(c1)occ2,non-mutagenic
+CCN(c1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC,mutagenic
+C1N2CN3CN1CN(C2)C3,mutagenic
+[O-][N@@+]1(C)CCC[C@@H]1c1cccnc1,non-mutagenic
+Nc1ccc(cc1)C(=O)N,non-mutagenic
+Cc1cc(C)c(cc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+COc1ccc(cc1)C1OC1C,mutagenic
+Nc1ccc(cc1)CCc1ccc(cc1)N,mutagenic
+c1ccc2c(c1)c1ccc3c(c1cc2)cccc3,mutagenic
+[O-][N+](=O)c1cccc2c1csn2,mutagenic
+C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C,non-mutagenic
+Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N,non-mutagenic
+[O-][N+](=O)C1=Cc2c3c1cccc3ccc2,mutagenic
+CC(OC(=O)C)C,non-mutagenic
+O=CNc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],mutagenic
+COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],mutagenic
+OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,non-mutagenic
+CCN(c1ccc(cc1)N=Nc1cccnc1)CC,non-mutagenic
+COCCOC(=O)C,mutagenic
+COCCOCO/N=C\1/C(C)CC(C)(O)C(OC2OC(C)CC(C2O)N(C)C)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C(=O)OC(C(C(C1C)O)(C)O)CC)C,non-mutagenic
+OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)cc(cc2O)C)C(=O)C5C1O)cc(cc4O)C,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)cccn2,mutagenic
+Fc1cc2cccnc2c2c1nccc2,mutagenic
+CCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCC,mutagenic
+Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],mutagenic
+O=C(Nc1ccc(c(c1)Cl)Cl)CCC(=O)O,non-mutagenic
+CC(=C)C(=O)O,non-mutagenic
+CN(c1ccc(cc1)N=Nc1cccc2c1cccc2)C,mutagenic
+Cc1cc(ccc1N=Nc1ccccc1)N(C)C,mutagenic
+Clc1ccc2c(c1)c(N)c1c(n2)cccc1,mutagenic
+CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,mutagenic
+CCC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,mutagenic
+BrC[C@H](COP(=O)(OC[C@@H](CBr)Br)OC[C@@H](CBr)Br)Br,mutagenic
+OC1C=Cc2c(C1O)cc1-c3ccccc3-c3c1c2cc1ccccc31,mutagenic
+CC(=O)N(c1ccc(cc1)c1ccccc1)O,mutagenic
+O=CC1=CC2CC(CC2C23C1(C2)C(O)OC3=O)(C)C,mutagenic
+[O-][N+](=O)c1ccc(cc1)[C@]1(C)OC1,mutagenic
+CN(c1ccc(cc1)N=Nc1ccccc1)CCC#N,mutagenic
+CCCCCCC(C(=O)OC[C@@H]1CO1)(C)C,mutagenic
+FC(=C(F)F)F,non-mutagenic
+[O-][N+](=O)[C@@H](CO)C,non-mutagenic
+CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC,mutagenic
+C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C,non-mutagenic
+OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1,mutagenic
+COC(=O)[C@@]12O[C@@]2(CC)[C@@H](OC1=O)C,mutagenic
+CCCCCCOC[C@H]1CO1,mutagenic
+ClCCN(C(=O)NCCS(=O)(=O)N(C)C)N=O,mutagenic
+OCC1OC(C(C1O)O)(CO)OC1OC(CO)C(C(C1O)O)O,non-mutagenic
+CCCCCCCCC/C=C/C[C@H]1CC(=O)OC1=O,non-mutagenic
+CC1C=Cc2c1c1c(cc2)ccc2c1cccc2,non-mutagenic
+OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],mutagenic
+OC1C(O)C2OC32c2c1cccc2-c1c3cc2c(c1)cccc2,mutagenic
+COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)[N+](=O)[O-],mutagenic
+C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C,non-mutagenic
+OC1C(OCC(C1O)O)Nc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+O=C(c1ccccc1)OCc1ccccc1[N+](=O)[O-],non-mutagenic
+OC(=O)/C=C/Cl,mutagenic
+O=NN(c1ccccc1)COC(=O)C,mutagenic
+Cn1cccc1,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2S,mutagenic
+[O-][N+](=O)c1ccc2-c3cc4CCCCc4cc3CCc2c1,mutagenic
+O=C(c1cccc(c1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+Nc1ccccc1S,mutagenic
+Cc1ccc(c(c1)S(=O)(=O)O)N,non-mutagenic
+Oc1n(/N=C/c2ccccc2)nnc2-c1nc1c2cccc1,mutagenic
+Cc1cc(O)nc(n1)S,non-mutagenic
+ClC(SN1C(=O)[C@H]2[C@H](C1=O)CC=CC2)(Cl)Cl,mutagenic
+O=C/C=C/c1ccc(cc1)N(C)C,non-mutagenic
+C/C=N/N(C=O)C,non-mutagenic
+CCO[P@@](=O)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4ccc3,mutagenic
+COC(=O)C12OC2(C)C(OC1=O)C,mutagenic
+O=C1C=Cc2c(C1=O)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+OC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,non-mutagenic
+Cc1ccc2c(c1)cc1c(c2)ccc2c1cccc2,mutagenic
+CC(S(=O)(=O)Cl)C,mutagenic
+OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O,non-mutagenic
+O=C1CCc2c1c1ccc3c(c1c1c2CCC1)cccc3,non-mutagenic
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(CO)c(=O)[nH]c1=O,mutagenic
+COc1cc(CC2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC,non-mutagenic
+CC(CC(=O)OCC1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C,mutagenic
+O=CC=CNCCCCC(C(=O)O)N,mutagenic
+CCCCCCCC1CCC(=O)O1,non-mutagenic
+N#CCc1ccccc1,non-mutagenic
+Nc1cnc2c(c1)nc1n2cccc1,mutagenic
+ClCN1C(=O)c2c(C1=O)cccc2,mutagenic
+CC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,mutagenic
+ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC,mutagenic
+c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,mutagenic
+CC(=O)Nc1cccc2c1nccc2,mutagenic
+[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1,mutagenic
+OCc1ccccc1[N+](=O)[O-],non-mutagenic
+Cc1cccc2c1-c1cc3ccccc3cc1C1C2O1,mutagenic
+COC(=O)[C@@]12O[C@@]2(C)[C@@H](OC1=O)C(C)C,mutagenic
+O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccccc3c(c1cc2)C,mutagenic
+Cc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+Cc1ccccc1OC[C@H]1CO1,mutagenic
+CNC(=O)Oc1ccccc1OC(C)C,mutagenic
+Nc1ccc(c(c1)C)c1ccc(cc1C)N,mutagenic
+CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C,non-mutagenic
+COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,mutagenic
+C=CC(=C)C,non-mutagenic
+ON(c1ccc(cc1)Oc1ccc(cc1)Cl)C(=O)C,mutagenic
+OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)CC1O)CO3,non-mutagenic
+OC(=O)O,non-mutagenic
+COP1(=S)OCc2c(O1)cccc2,mutagenic
+C=C[C@@H]1CC[C@@]2([C@H](C1)O2)C,non-mutagenic
+ClC[C@H](OP(=O)(O[C@@H](CCl)C)O[C@@H](CCl)C)C,non-mutagenic
+CCC(c1ccc(cc1)C[N+](C)(C)C)CC(c1cccc(c1)C(CC)C)C,non-mutagenic
+[O-][N+](=O)c1ccc(o1)C(=O)OC,mutagenic
+ClC(=C(SSc1ccccc1[N+](=O)[O-])F)Cl,mutagenic
+Nc1nccs1,mutagenic
+O=NN(Cc1ccc(cc1)F)C,mutagenic
+Clc1c(Cl)cccc1Cl,non-mutagenic
+N#Cc1cc(I)c(c(c1)[N+](=O)[O-])O,non-mutagenic
+OCCOc1ccccc1,non-mutagenic
+CC(OC(=O)COc1ccc(cc1Cl)Cl)C,non-mutagenic
+CCCCCCOC(=O)c1ccccc1,non-mutagenic
+COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,mutagenic
+COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,non-mutagenic
+Nc1cc(Cl)c(c(c1)Cl)N,mutagenic
+CNC(=O)/C=C(/OP(=O)(OC)OC)\C,mutagenic
+COC(=C1C(=NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C)C)O,non-mutagenic
+Oc1ccc2-c3c4c(-c2c1)ccc1c4c2c(c3)cccc2cc1,mutagenic
+CC1=CC(=O)c2c(C1=O)cccc2O,mutagenic
+CCOC(=O)CC(=O)CCl,non-mutagenic
+ClC(C(Cl)(Cl)Cl)(Cl)Cl,non-mutagenic
+N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CC,mutagenic
+C=CC1CC2CC1C=C2,non-mutagenic
+O=NN(c1ccccc1)O,mutagenic
+CNCCS(=O)(=O)O,non-mutagenic
+CCOc1ccc(cc1)N,mutagenic
+n1sc2c(c1)cc(cc2)OC[C@H]1CO1,mutagenic
+CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,mutagenic
+NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N,non-mutagenic
+C[C@H](c1ccccc1)O,non-mutagenic
+CC[C@]1(OCCc2c1[nH]c1c2cc(cc1CC)O)CC(=O)O,mutagenic
+COC1C(COC2OC(CO)C(C(C2O)O)O)OC(C(C1O)O)COCC1C(CO)OC(C(C1O)O)CC,non-mutagenic
+O=C(n1cncc1)n1cncc1,non-mutagenic
+O/N=C/C=N/O,non-mutagenic
+Clc1ccc2c(c1)nc([nH]2)N,non-mutagenic
+O=C1N(C)CCCN1C,non-mutagenic
+BrCc1ccc2c3c1-c1ccccc1-c3ccc2,mutagenic
+Clc1ccc(cc1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(cc1)Cl,mutagenic
+[O-][N+](=Nc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-])c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,mutagenic
+O=NN(C(C(=O)O)C)CC1(O)CCC(C(C1O)O)O,non-mutagenic
+OCCOCCOCC,non-mutagenic
+O=Nc1ccc(cc1)Nc1ccccc1,mutagenic
+O=C/C=C/c1ccccc1[N+](=O)[O-],mutagenic
+COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C1C(O3)O1,mutagenic
+OOC12C=CC3C(C2(C)CCC(C1)O)CCC1(C3CCC1C(CCCC(C)C)C)C,mutagenic
+COc1cccc2c1nc(s2)N,mutagenic
+Clc1cccc(n1)Cl,non-mutagenic
+NCC(C)C,non-mutagenic
+Cc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,mutagenic
+Cc1c(N)ccc(c1C)N,non-mutagenic
+O=C1c2c3ccccc3ccc2-c2c3c1cccc3ccc2,non-mutagenic
+COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1,non-mutagenic
+CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3O,mutagenic
+OC(=O)COc1ccc(cc1C)Cl,non-mutagenic
+[O-][N+](=O)c1cccc2c1ccc1c2cccc1,mutagenic
+ClCC(CCl)Cl,mutagenic
+OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2=O,mutagenic
+OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,non-mutagenic
+Nc1ccc(cc1)c1ccc(cc1[N+](=O)[O-])N,mutagenic
+COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl,mutagenic
+OC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,mutagenic
+COc1cc(F)ccc1[N+](=O)[O-],mutagenic
+OCc1ccc(o1)c1[nH]ccc2-c1nc1c2cccc1,mutagenic
+ClCCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,mutagenic
+Cc1ccc2c3c1CC(c3c1c(c2)c2ccccc2cc1)OS(=O)(=O)O,mutagenic
+CCC(=O)OCc1cccc(c1)[N+](=O)[O-],non-mutagenic
+Nc1ccnc2c1cccc2,non-mutagenic
+Cc1cc(ccc1N)c1ccccc1C,mutagenic
+OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,non-mutagenic
+N#N=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagenic
+Oc1cccc2c1cc1c(c2)c2ccccc2c2c1cccc2,mutagenic
+Oc1c(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+COc1ccc(c(c1)O)C(=O)c1ccccc1O,mutagenic
+CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,non-mutagenic
+Cn1c(N)nc2c1cc1ccncc1n2,mutagenic
+OC(=O)C1OC1C(=O)O,non-mutagenic
+S=C1NCCN1,mutagenic
+ONc1cccc(c1C)C,mutagenic
+Clc1cc(Cl)c(cc1O)Cl,non-mutagenic
+Oc1cc2cccc3c2c2c1=C(O)C14C(c2cc3)(O4)CCCC1,mutagenic
+O[C@H]1C=C2c3c([C@@H]1O)cccc3-c1c2cc2ccccc2c1,mutagenic
+COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,mutagenic
+CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C,mutagenic
+Nc1ccccc1C(F)(F)F,non-mutagenic
+Oc1ccc2-c3c4c(-c2c1)cccc4c(cc3)[N+](=O)[O-],mutagenic
+Oc1cc2ccc3-c4c(-c5c3c2c2c1cccc2c5)cccc4,non-mutagenic
+N#CC(=Cc1ccc(o1)[N+](=O)[O-])C#N,mutagenic
+COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,mutagenic
+ClCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCl,non-mutagenic
+COc1cc(N)ccc1NC(=O)C,mutagenic
+OCc1ccc(cc1)OC(=O)C,non-mutagenic
+[N-]=[N+]=NC[C@@H](CO)O,mutagenic
+Nc1ccc(cc1Cl)Oc1ccc(c(c1)Cl)N,mutagenic
+O=C1N(SC2CCCCC2)C(=O)c2c1cccc2,non-mutagenic
+COc1ccccc1CC1CO1,mutagenic
+Cc1cc2c(c3c1ncc(n3)c1ccccc1)nc(n2C)N,mutagenic
+COc1ccc(cc1)Nc1ccc(cc1)OC,non-mutagenic
+CCCCN(C[C@@H](CC)O)N=O,mutagenic
+O=C/C=C/C=C/C=O,mutagenic
+OCc1c2ccc3c(c2nc2c1cc(C)cc2)C=CC(C3O)O,mutagenic
+Cc1cccnc1,non-mutagenic
+OCCN(CC)CC,non-mutagenic
+O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],mutagenic
+COc1c(N)cc(c(c1C)N)C,non-mutagenic
+OC[C@H]([C@H]([C@H]([C@H]([C@H]1SCCN1N=O)O)O)O)O,mutagenic
+CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)NC(=O)C)cccc2,mutagenic
+[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccc(cc1)[N+](=O)[O-])/sn2C(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+CCCCCc1cc(O)cc(c1)O,non-mutagenic
+O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4O)C,non-mutagenic
+CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Nc1ccc2-c3c(Cc2c1)cccc3,mutagenic
+Nc1ccc2c(c1C(C)(C)C)cccc2,non-mutagenic
+CNc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagenic
+CCC(=O)C=C,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2[N+](=O)[O-])cccc1,mutagenic
+Cc1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1C,non-mutagenic
+Fc1cccnc1,non-mutagenic
+OC(=O)C1NC(Cc2ccccc2O)c2c(C1)c1ccccc1[nH]2,non-mutagenic
+CON,non-mutagenic
+O=Cc1ccc(cc1)C,non-mutagenic
+BrC(C1=C(Cl)C(=O)OC1O)Br,mutagenic
+N#[N+]c1ccc(cc1)[N+](=O)[O-],mutagenic
+C1Oc2c(O1)cc(cc2)C[C@@H]1CO1,mutagenic
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1,mutagenic
+CC(=O)c1ccncc1,non-mutagenic
+CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1ccc(cc1)[N+](=O)[O-])CC,mutagenic
+ClCc1cccc(c1)N=Nc1ccc(cc1)N(C)C,mutagenic
+N1C2C1c1cccc3c1-c1c2cccc1C1C3N1,mutagenic
+COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,non-mutagenic
+OC[C@H]1O[C@@H](Oc2ccc(c3c2C(=O)c2ccccc2C3=O)O)[C@@H]([C@H]([C@@H]1O)O)O,mutagenic
+FC(=C)F,mutagenic
+O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+CC(=O)NNc1ccccc1,mutagenic
+Nc1cccc2c1nc1ccccc1n2,mutagenic
+C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)OC(=O)C(O)C,non-mutagenic
+COC(=O)C1=C(CC)C(OC1=O)C,mutagenic
+Clc1cccc2c1cccn2,mutagenic
+O=NN(CC(=O)C)C[C@H](O)C,mutagenic
+CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NC(=O)CCC,non-mutagenic
+O=C1c2cccc3c2c2c4c1cccc4ccc2cc3,non-mutagenic
+Cc1cccc(c1)N,non-mutagenic
+OCCN(c1ccc(cc1)N=Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,mutagenic
+O=NN1CCC(=O)NC1=O,mutagenic
+O=C1c2ccccc2-c2c1ccc1c2c2ccccc2cc1,non-mutagenic
+FC(C(C(C(I)(F)F)(F)F)(F)F)(F)F,non-mutagenic
+CCCCN(CC[C@H](O)C)N=O,mutagenic
+Cc1ccc2c(c1)cc1c(c2)cccc1,mutagenic
+OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(/C=C/C(C2CC2)O)C)C)/C1,non-mutagenic
+CC(=O)c1cccc(c1)[N+](=O)[O-],mutagenic
+C=C[Si](Cl)(Cl)C,mutagenic
+O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C,non-mutagenic
+OCc1c2ccccc2c(c2c1cccc2)C,mutagenic
+c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2CC1,mutagenic
+Cc1cccc2c1cc1ccccc1c2,non-mutagenic
+BrCc1ccccc1[N+](=O)[O-],non-mutagenic
+OCC(C(c1ccccc1)N=N#N)O,mutagenic
+CCOCC,non-mutagenic
+O=C(c1ccccc1)/C=C/c1cccc(c1)[N+](=O)[O-],non-mutagenic
+[O-][n+]1cnc2c(c1N)ncn2Cc1ccccc1,mutagenic
+ClC(=O)c1ccccc1C,mutagenic
+OS(=O)(=O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,non-mutagenic
+CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,mutagenic
+CCCON(C(=O)c1ccccc1)OC(=O)C,mutagenic
+OC1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,non-mutagenic
+CC(=O)c1ccccc1,non-mutagenic
+CC1=CCCc2c1cc(C)c1c2ccc2c1cccc2,mutagenic
+CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCC(CC(C(N)C)O)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,non-mutagenic
+CCCOc1cc(c(cc1N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C)OC)c1cc(OCCC)c(cc1OC)N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C,mutagenic
+COc1ccc(cc1)CCC1OC1,mutagenic
+[O-][N+](=O)c1ccc2c(c1)s[nH]c2=O,mutagenic
+OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N,mutagenic
+Oc1nsc2c1cccc2,non-mutagenic
+O=c1ccc2c(o1)c1ccoc1cc2,non-mutagenic
+COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,non-mutagenic
+ON(c1ccc(cc1)Cl)C(=O)C,non-mutagenic
+OC(C1CO1)CO,mutagenic
+Oc1ccc(cc1)O,non-mutagenic
+CCN=NO,mutagenic
+CNC(=O)CC(C(=O)NC(c1ccc(cc1)O)C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)N,non-mutagenic
+O1C2C1C1N=NC2C2C1O2,non-mutagenic
+CC(=O)ON(c1ccc(cc1)c1ccccc1)C(=O)C,mutagenic
+Fc1ccc(cc1)C1OC1C(=O)c1ccccc1,non-mutagenic
+CC(=O)Nc1ccccc1,non-mutagenic
+CCCCN(CCCC)CCO,non-mutagenic
+Cc1ccc2c(c1)c(N)sn2,mutagenic
+Cn1c(N)nc2c1c1cccnc1cc2,mutagenic
+Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O,mutagenic
+O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O,non-mutagenic
+COc1c2ccc(=O)oc2cc2c1cco2,mutagenic
+Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+CC(Sc1cc(ccc1N)Cc1ccc(c(c1)SC(C)C)N)C,mutagenic
+BrC(Br)Br,mutagenic
+OC(=O)c1ccccc1O,non-mutagenic
+CN(C(=O)NC)N=O,mutagenic
+Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(O)nc2c1cccc2,non-mutagenic
+C#CCNC(=NCCSCc1nc[nH]c1C)NC#N,non-mutagenic
+CC(COC[C@@H]1OC1)(COC[C@@H]1OC1)C,mutagenic
+N=C(Nc1ccccc1)Nc1ccccc1,mutagenic
+CCOC(=O)CC(O)C,non-mutagenic
+CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl,mutagenic
+C=CC1(C)CC(O)C2(C(C1)CCC1C32CCCC1(C(=O)O3)C)C,non-mutagenic
+Cn1c2cc(cnc2nc1[N+](=O)[O-])c1ccccc1,mutagenic
+O=C1C=CC(=O)c2c1c(O)ccc2O,mutagenic
+CC(CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC(C)C)C,mutagenic
+C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@H]([C@@]2([C@H]1C=CC2=O)C)O[C@]3(C)O)C,non-mutagenic
+COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC,mutagenic
+[O-][N+](=O)c1ccc2c(c1)sc1c2cccc1,mutagenic
+O1C[C@@H]1[C@@H]1OC1,mutagenic
+c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1,mutagenic
+CCC(=O)N(C1CCCC1N(C)C)c1ccc(c(c1)Cl)Cl,non-mutagenic
+Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,non-mutagenic
+COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,mutagenic
+CCCCCCCC/C=C/CCCCCCCC(=O)O,non-mutagenic
+CN(C(=S)SNCCNSC(=S)N(C)C)C,mutagenic
+CCOC(=O)C1C(C1(C)C)C=C(C)C,non-mutagenic
+Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1,mutagenic
+O/N=C/C1N(CCC[n+]2ccc(cc2)C(=O)N)C=CN1C,non-mutagenic
+Nc1ccc2c(c1)s[nH]c2=O,non-mutagenic
+CNC(=O)c1cccc(c1)NCC(=O)NCCc1ccc(c(c1)OC)OC,non-mutagenic
+OCC#N,non-mutagenic
+Nc1ccc(cc1)Oc1ccc(c(c1)N)N,mutagenic
+OC(=O)[C@@H]1CSCN1,non-mutagenic
+Cc1cnc2c(n1)cccc2,non-mutagenic
+O=CN1c2cc(OC)c(cc2C23C1C(O)(C(=O)OC)C(OC(=O)C)C1(C3N(CC2)CC=C1)CC)C1(CC2CN(CCc3c1[nH]c1c3cccc1)CC(C2)(O)CC)C(=O)OC,non-mutagenic
+OCc1c2ccc(cc2nc2c1ccc1c2cccc1)C,non-mutagenic
+COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,mutagenic
+Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C,mutagenic
+C=CCCC1CO1,mutagenic
+COc1cc2C(=O)CCc2c2c1c1ccccc1cc2,mutagenic
+OCC1CCCO1,non-mutagenic
+OCC1OC(Oc2ccc(cc2)N=Nc2ccc(cc2)N(C)C)C(C(C1O)O)O,non-mutagenic
+CCN([N+](=NO)[O-])CC,mutagenic
+Cc1ccc2c3c1ccc1c3c(c2=O)ccc1,mutagenic
+CCc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+CCOP(=O)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,mutagenic
+CC(=O)OC1C(=O)OC2C1OC(=O)C2OC(=O)C,non-mutagenic
+OCC12OOC2(C)c2c(O1)cccc2,non-mutagenic
+O=C1NC(=O)C(=C1Cl)Cl,mutagenic
+C=CCc1ccc(cc1)O,non-mutagenic
+CCOC(=O)C=C,non-mutagenic
+ClC[C@@H](CBr)Br,mutagenic
+CCN(C(=O)Cc1ccccc1)CC,non-mutagenic
+NC(=O)c1ccccc1C(=O)N,non-mutagenic
+OCCO,non-mutagenic
+O=Nc1c(nc2n1cc(s2)C)c1ccc(cc1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1cc(n(c1C(=O)C)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Fc1ccc2c(c1F)nccc2,mutagenic
+Clc1ccc2c(c1)c(N)sn2,mutagenic
+Oc1cccc2c1c1ccccc1c1c2cc2ccccc2c1,mutagenic
+O=c1nc[nH]c(=O)[nH]1,non-mutagenic
+N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)Br,mutagenic
+Cc1cccc(c1)C(=O)O,non-mutagenic
+C/C=C/c1cc(OC)c(cc1OC)OC,mutagenic
+NN1C(=O)c2c(C1=O)cccc2,non-mutagenic
+Nc1cc2nc3ccccc3nc2cc1N,mutagenic
+CC(CCNc1snc2c1cccc2)C,non-mutagenic
+Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1O3)c2,mutagenic
+OC(=O)c1ccc(c(c1)N)C,mutagenic
+COc1ccc2c(-c3c(OC)c(OC)cc4c3c(C2=O)ncc4)c1,non-mutagenic
+CCCCN(C[C@@H](CCO)O)N=O,mutagenic
+Cc1c(N)cccc1N=[N+](c1cccc(c1C)N)[O-],mutagenic
+O=CC1=C2CC(C[C@]2(O)[C@@H]([C@]2([C@]1(C=O)C2)C)OC(=O)C)(C)C,mutagenic
+c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cncc4,mutagenic
+COc1ccc(c(c1)C)N,mutagenic
+[O-][N+](=O)C1c2ccccc2C(=O)c2c1cccc2,non-mutagenic
+OC1C2OC2c2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+Cc1ncc[nH]1,non-mutagenic
+Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl,non-mutagenic
+CCCCCN(N=O)CCCCC,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],mutagenic
+CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,mutagenic
+CCCCCCCCCCCCCl,non-mutagenic
+ClCCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,mutagenic
+[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)CCN2,mutagenic
+O=C1c2c(ccc(c2C(=O)c2c1c(ccc2O)[N+](=O)[O-])O)[N+](=O)[O-],mutagenic
+O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2,mutagenic
+ONc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+O=C1CCCC=C1,non-mutagenic
+Cc1cccc2c1nc1c(c2)ccc2c1cccc2,non-mutagenic
+O=C1NCCN1/N=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+ClCCN(C(=O)NC1CCC(CC1)C)N=O,mutagenic
+ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)NCCC12C)CCCl,non-mutagenic
+COc1c(c(C)cc2c1c(O)ccc2O)c1cc(O)c2c(c1O)cc(cc2OC)C,non-mutagenic
+Nc1ccn(c(=O)n1)C1C=C(C(C1O)O)CO,non-mutagenic
+Nc1[nH]cnc2-c1nc(n2)c1ccc(cc1)[N+](=O)[O-],mutagenic
+O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O,non-mutagenic
+O=CNc1scc(n1)c1ccc(s1)[N+](=O)[O-],mutagenic
+Nc1cccc2-c3c(Cc12)cccc3,mutagenic
+O=Nc1[nH]cnc1c1ccccc1,mutagenic
+OCC1OC(O)C(C(C1O)O)NC(=O)N(N=O)C,mutagenic
+Cc1ccc2c(-c3ccccc3C2C)c1,mutagenic
+COP(=O)(N1CCOCC1)OC,non-mutagenic
+Cc1cc2cc3cccc(c3c(c2c(c1)O)O)O,mutagenic
+C/C(=C/COC(=O)C)/CCC=C(C)C,non-mutagenic
+[O-][N+](=O)c1cc(C)c2c(c1C)c1cc(ccc1[nH]2)C(=O)C,mutagenic
+Cl/C=C(\SCc1ccccc1)/Cl,mutagenic
+COC(=O)C(Cl)Cl,mutagenic
+COc1cc(N=Nc2ccccc2)ccc1[N+](=O)[O-],mutagenic
+CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,non-mutagenic
+COc1ccc2c(c1)sc(n2)N,mutagenic
+OCCN(C(=O)N)N=O,mutagenic
+O=c1cc(C)c2c(o1)cc1c(c2)C2(C(O1)(C)OO2)C,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2[N+](=O)[O-],mutagenic
+COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C,non-mutagenic
+CCCCCCCC(=O)Nc1snc2c1cccc2,non-mutagenic
+COc1ccc(c2c1oc1c3c(OC4C3CCO4)cc(c1c2=O)OC)O,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1Cl)/sn2C(=O)c1ccccc1Cl,mutagenic
+OOC(C)(C)C,mutagenic
+ClC(=C1OC(=O)C(=C1)Cl)Cl,mutagenic
+O=C1CCCN1c1ncc(s1)[N+](=O)[O-],mutagenic
+ONc1nc2c(n1C)cc(cn2)c1ccccc1,mutagenic
+CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,non-mutagenic
+OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)c(O)c(cc2O)C)C(=O)C5C1O)c(O)c(cc4O)C,non-mutagenic
+ClCCN(C(=O)NCC(=O)N)N=O,mutagenic
+[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)C(C)(C)C,non-mutagenic
+CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC,non-mutagenic
+Nc1cc(C)c2c(c1C)c1ccccc1[nH]2,mutagenic
+O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C,non-mutagenic
+CC12OOC2(C)Oc2c1ccc1c2nccc1,non-mutagenic
+CC(CCOC(=O)C)C,non-mutagenic
+CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C1=C[C@@H](CC=C2C)C(=C)C,mutagenic
+COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2,mutagenic
+Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+N#N=Nc1nc2c([nH]1)cccc2,mutagenic
+Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1,non-mutagenic
+OCc1ccc(cc1)Cl,non-mutagenic
+CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,non-mutagenic
+OCC(=O)C1(O)CC(OC2OC(C)C(C(C2)N(C)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2,mutagenic
+CN(CCCNc1c2ccccc2nc2c1c(ccc2N(CCOC(=O)C)CCOC(=O)C)[N+](=O)[O-])C,mutagenic
+ONc1ccc(cc1)c1ccccc1,mutagenic
+OS(=O)(=O)c1ccccc1,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)C,mutagenic
+O=C1c2cc(ccc2OC21CC2)C(=O)C,non-mutagenic
+CC(=O)O[C@H]1C[C@H](CC=C1C)C(=C)C,non-mutagenic
+ONc1ccc(c(c1)Cl)Cl,non-mutagenic
+NC(=O)NNC(=O)N,non-mutagenic
+OC1CCN(CC1)N=O,mutagenic
+COc1ccc2-c3nccc4c3c(C(=O)c2c1)c(OC)c(c4)OC,mutagenic
+[O-][N+](=O)c1cnc(n1C)c1nnc(s1)N,mutagenic
+CN[C@H]1C[C@H](O[C@H]([C@@H]1O)C)O[C@H]1C[C@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C,mutagenic
+CCCCN(CCCC)N,non-mutagenic
+Cc1c(C)c2ccccc2c2c1c(Cl)c1ccccc1n2,mutagenic
+Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,mutagenic
+Cn1sc(cc1=O)Cl,mutagenic
+Clc1cccc(c1)Br,non-mutagenic
+CC(c1ccccc1)C,non-mutagenic
+NC(=O)C=C,non-mutagenic
+[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F,non-mutagenic
+OC(=O)C1NC(C)c2c(C1)c1ccccc1[nH]2,non-mutagenic
+Cc1nc2c(s1)cccc2,non-mutagenic
+O=NN1CSCC1,mutagenic
+CC12OC1C1CCCCC1c1c2cccc1,non-mutagenic
+CCCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N(c1ccc(cc1)[N+](=O)[O-])N=O,mutagenic
+Cl[C@@H]1CO1,mutagenic
+Nc1ccc(cc1)/C=C/c1ccc(cc1)N,mutagenic
+CC(Nc1nc(N)nc(n1)Cl)C,non-mutagenic
+CC[C@H](COC(=O)/C=C/c1ccc(cc1)/N=C/c1ccc(cc1)OC)C,mutagenic
+[O-][N+](=O)c1cccc2c1nccc2,mutagenic
+OC1C(O)C=Cc2c1cccn2,non-mutagenic
+Cc1ccc2c(c1)cccn2,mutagenic
+C1CCC2(CC1)CO2,non-mutagenic
+C1CC[C@H]2[C@@H](C1)O2,mutagenic
+Cc1cc(C)cc(c1)C,non-mutagenic
+[O-][N+](=O)c1ccccc1Cl,mutagenic
+Cc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,mutagenic
+O=NN(CC(=O)O)CC(=O)O,mutagenic
+[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],mutagenic
+COC(=O)/C(=C/c1ccco1)/[N+](=O)[O-],non-mutagenic
+CC(=O)NNC(=O)c1ccccn1,non-mutagenic
+O=C1NC(=O)C(=C(Cl)Cl)C1Cl,mutagenic
+Cc1cnc2c(n1)c1nc(n(c1cc2)C)N,mutagenic
+Fc1cccc2c1c1cccnc1cc2,mutagenic
+OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,mutagenic
+CC(COC(=O)C(=C)C#N)C,non-mutagenic
+CC(=O)OCc1ccc(cc1)[N+](=O)[O-],mutagenic
+OC[C@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)OC3,non-mutagenic
+O=C(C1OC1)Nc1ccccc1,mutagenic
+CC1=CC[C@H]2[C@H](C1)[C@H](CC=C2C)C(C)(C)C,non-mutagenic
+COC(=O)[C@@]12O[C@@]2(C)[C@@](NC1=O)(C)O,mutagenic
+[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1,mutagenic
+Cn1cnc(c1Sc1[nH]cnc2-c1ncn2)[N+](=O)[O-],mutagenic
+CCc1cccc(c1NC(=O)C)CC,non-mutagenic
+O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(nc1=O)N)COP(=O)(O)O,non-mutagenic
+[O-][N+](=O)c1[nH]cnc1c1ccccc1,mutagenic
+CCCC(=O)OCCC(C)C,non-mutagenic
+CN(c1ccc(cc1)N=Nc1ccccc1C(=O)O)C,mutagenic
+[O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-],non-mutagenic
+CCOCn1cc(F)c(=O)n(c1=O)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,non-mutagenic
+O=CC(=C(Cl)Cl)Cl,mutagenic
+NC(=O)N/N=C/C(=O)O,non-mutagenic
+Fc1cnc2c(c1)c1ccccc1cc2,mutagenic
+Clc1ccc(c(c1)Cl)C(=O)O,non-mutagenic
+CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)NC(=O)C,mutagenic
+OC/C=C/C1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,non-mutagenic
+Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N,mutagenic
+CC(CC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,non-mutagenic
+Cc1ccc(c(c1)N)O,mutagenic
+ClCC1=CC(=O)OC1,mutagenic
+Nc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)N,mutagenic
+OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O,non-mutagenic
+COc1cc(N=Nc2ccc(cc2)N)c(cc1N=Nc1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C,mutagenic
+CCOC(=O)N(CCOC(=O)C)N=O,mutagenic
+[O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N,mutagenic
+Cc1cc2cc3ccccc3c3c2c2c1cccc2cc3,mutagenic
+CCOc1ccccc1N,non-mutagenic
+CCOP(=O)(O/C(=C\Br)/c1ccc(cc1Cl)Cl)OCC,non-mutagenic
+O=C1NCCN1c1nccs1,mutagenic
+OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O,non-mutagenic
+OC1c2ccccc2-c2c(C1O)c(Cl)c1c(c2)cccc1,non-mutagenic
+Oc1cc2cccc3c2c2c1c(ccc2cc3)[N+](=O)[O-],mutagenic
+Clc1cc(Cl)c2c(c1)c(/N=C/c1ccc(cc1)[N+](=O)[O-])sn2,mutagenic
+OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],non-mutagenic
+N#CC(=C(C#N)C#N)C#N,non-mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F,mutagenic
+C/C/1=C/CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C,non-mutagenic
+OC1c2cccc3c2c2c(C1O)c1ccccc1cc2cc3,mutagenic
+CCSCCOP(=S)(OCC)OCC,mutagenic
+Nc1ccc(c(c1)N)N=Nc1cccc(c1)N=Nc1ccc(cc1N)N,mutagenic
+CC(=O)C(Cl)(Cl)Cl,mutagenic
+CC(c1cc(Sc2cc(c(cc2C)O)C(C)(C)C)c(cc1O)C)(C)C,non-mutagenic
+NC1c2ccccc2-c2c1cccc2,non-mutagenic
+Cc1c[nH]cn1,non-mutagenic
+CCCC[C@H](CN)CC,non-mutagenic
+c1ccc(cc1)Cc1ccc(cc1)C[C@H]1CO1,mutagenic
+Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N,non-mutagenic
+c1ccc2-c3c([C@@H]4[C@H](c2c1)O4)c1ccccc1c1c3cccc1,mutagenic
+C=C1[C@H]2CC[C@@H](C1(C)C)C2,non-mutagenic
+C[C@@H]1CC[C@H](C(=O)C1)C(C)C,mutagenic
+CC(=O)Nc1ccc2c(c1)nccc2,mutagenic
+O[C@@H]1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,mutagenic
+C[C@@H](Nc1ccc(cc1)N[C@@H](CCC(C)C)C)CCC(C)C,non-mutagenic
+CC(=O)Nc1snc2c1cc(Cl)cc2,mutagenic
+OC(=O)c1cc(Cl)cc(c1)Cl,non-mutagenic
+C=CC(=C)Cl,non-mutagenic
+Cc1ccc(cc1)S(=O)(=O)OCC1OC1,mutagenic
+C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C,non-mutagenic
+[O-][N+](=Nc1ccc(c(c1)[N+](=O)[O-])C)c1ccc(c(c1)[N+](=O)[O-])C,non-mutagenic
+Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,non-mutagenic
+CS(=O)(=O)OCCCNCCCOS(=O)(=O)C,mutagenic
+COc1nsc2c1cc(cc2)[N+](=O)[O-],mutagenic
+C=CC=C,mutagenic
+Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+C=CC(=O)NC(CC(=O)C)(C)C,non-mutagenic
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,non-mutagenic
+CCOP(=O)(SCCN(C(C)C)C(C)C)C,non-mutagenic
+COc1cc(CNC(=O)C(Br)C)ccc1O,mutagenic
+CN1CN(C)CSC1=S,mutagenic
+CN1CN(C)CSC1=S,non-mutagenic
+[O-][N+](=O)c1cccc(c1C)N=[N+](c1cccc(c1C)[N+](=O)[O-])[O-],non-mutagenic
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,non-mutagenic
+C=CCN(CC=C)N=O,mutagenic
+OCc1ccc(cc1)F,non-mutagenic
+COc1cc(Cl)c(cc1Cl)OC,mutagenic
+CN(CCN(C)C)C,non-mutagenic
+Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O,non-mutagenic
+NCC(=O)Nc1ccccc1,mutagenic
+O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cc2cccc3c2c1C=C3,mutagenic
+N#Cc1cccc(c1)C#N,non-mutagenic
+c1ccc(cc1)Oc1ccccc1,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)cc[nH]2,mutagenic
+CC(CC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,non-mutagenic
+Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N,mutagenic
+O=C=Nc1cccc(c1C)N=C=O,mutagenic
+OCc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+ClCc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,mutagenic
+c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,mutagenic
+[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-],mutagenic
+OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO,non-mutagenic
+Cc1ccc(cc1)C(O)(C)C,non-mutagenic
+OCC1OC(C(C1O)O)n1cnc2c1nc(N)nc2NO,mutagenic
+[O-][N+](=O)c1ccc(cc1)S(=O)(=O)O,non-mutagenic
+OC(=O)C(Cc1ccc(c(c1)O)O)(N)C,non-mutagenic
+ClCc1ccccn1,mutagenic
+c1cc2cc3ccc4c(c3c3c2c(c1)C1OC31)cccc4,mutagenic
+CC(=O)/C=C\c1ccccc1,mutagenic
+CCc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+Clc1cccc(n1)C(Cl)(Cl)Cl,mutagenic
+NC(=N)NC#N,mutagenic
+OCCN(C)C,non-mutagenic
+CCCCCOc1ccc(cc1)N=O,mutagenic
+ClCCNc1ccc(cc1)C,mutagenic
+Cc1ccccc1O,non-mutagenic
+BrCC(CCOP(=O)(OCCC(CBr)Br)OCCC(CBr)Br)Br,non-mutagenic
+COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,mutagenic
+N#CC(Cl)(Cl)Cl,mutagenic
+O=C1C=CC(=O)c2c1c(O)ccc2,mutagenic
+O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-],mutagenic
+Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],mutagenic
+C[C@@H]1O[C@@H]1C,mutagenic
+ClCCN(c1ccc(cc1)C[C@H](C(=O)O)N)CCCl,mutagenic
+C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O,mutagenic
+Oc1ncc(c(n1)O)F,non-mutagenic
+CCCCSCCC(C(=O)O)N,non-mutagenic
+O=C1c2ccccc2C(=O)c2c1ccc(c2N)C,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O,mutagenic
+O=C(C1=C(O)c2sccc2S(=O)(=O)N1C)Nc1ccccn1,non-mutagenic
+CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC,mutagenic
+COC(=O)C1(OC1(CC)C(O)C)C(=O)N,non-mutagenic
+Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,non-mutagenic
+Oc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],mutagenic
+OS(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)O)N)N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)S(=O)(=O)O,mutagenic
+OC1C(O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],mutagenic
+Oc1ccc2c(c1)c1c(cc2)ccc2c1nc([nH]2)C,mutagenic
+c1ccc(cc1)c1nc2c(o1)cccc2,non-mutagenic
+CC(ON(C(=O)c1ccccc1)OC(=O)C)C,mutagenic
+CC(c1cc(ccc1N)c1ccccc1)C,mutagenic
+ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,mutagenic
+COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cccc2)C,mutagenic
+[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1,mutagenic
+CCS,non-mutagenic
+FC(Br)(Cl)F,non-mutagenic
+N#N=NCc1ccccc1,mutagenic
+Cn1c2ccccc2c2c1cccc2,mutagenic
+CC/C=C\C#N,non-mutagenic
+O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,mutagenic
+COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C[C@H](Oc1cc2)C(=C)C,non-mutagenic
+OCc1ccc2-c3c4c(-c2c1)cccc4ccc3,mutagenic
+COC(=O)CCCC(=O)OC,non-mutagenic
+NC(=N)c1ccccc1,non-mutagenic
+CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,mutagenic
+BrN1C(=O)CCC1=O,mutagenic
+S=c1c2cc3OCCOCCOCCOCCOCCOCCOc4cc1c(n(c2cc3)C)cc4,non-mutagenic
+CNC(=O)NO,non-mutagenic
+Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1,mutagenic
+NCCS(=O)(=O)O,non-mutagenic
+Nc1ccccc1S(=O)(=O)O,mutagenic
+[O-][n+]1ncc2c(c1)nccc2,non-mutagenic
+Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,mutagenic
+Cc1ccc2c(c1)ccc1c2cc2ccccc2c1,mutagenic
+CN(N)C,mutagenic
+c1ccc2-c3c(Cc2c1)ccc1c3c2ccccc2cc1,non-mutagenic
+c1ccc2c(c1)cncc2,non-mutagenic
+O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,mutagenic
+CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CCCC)CC,non-mutagenic
+Nc1cccc(c1)S(=O)(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)CC=C2,mutagenic
+OC(=O)CCN=N#N,mutagenic
+Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=Nc1c(O)ccc3c1cccc3)cccc2,non-mutagenic
+OC1C2OC2c2c(C1O)c1ccc3c(c1cc2)cccc3,mutagenic
+OC(COc1ccc(cc1C1CCCC1)O)CNC(C)(C)C,non-mutagenic
+CCCCC(CCCC)(CCC)S,non-mutagenic
+FC(c1ccccc1)(F)F,non-mutagenic
+O=C(c1ccccc1N)OC1CCCCC1,non-mutagenic
+N#N=Nc1nc2c(n1C)c1ccccc1cc2,mutagenic
+NC1CC(C)(C)N(C(C1)(C)C)O,mutagenic
+ON1C(=O)CCC1=O,non-mutagenic
+CCOC(=O)CC(=O)C,non-mutagenic
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C,mutagenic
+c1ccc2c(c1)ccc1c2c2C=CCc2cc1,mutagenic
+[O-][N+](=O)c1cc(ccc1O)c1cccc(c1O)[N+](=O)[O-],non-mutagenic
+Nc1ccc(cc1)c1ccccc1,mutagenic
+CCc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,mutagenic
+OC(c1ccccc1)CN=N#N,mutagenic
+CC(Br)C,mutagenic
+N#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OCCn1c(C)ncc1[N+](=O)[O-],mutagenic
+O=NSCC(C(=O)N(C(=O)CCC(C(=O)O)N)CC(=O)O)N,mutagenic
+NC(=O)N(c1ccccc1)c1ccccc1,non-mutagenic
+ONc1cccc2c1cccc2,mutagenic
+OC1C(O)C2OC2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,mutagenic
+C=CC(=O)OC[C@H]1CO1,mutagenic
+O=Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,mutagenic
+CCCCCCc1ccc(cc1)c1ccc(cc1)C#N,non-mutagenic
+SCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,non-mutagenic
+CC1=CC(C)(C)Nc2c1cccc2,non-mutagenic
+CCCCCCCCCCCCCC(=O)O,non-mutagenic
+C[C@@H]1OCCc2c1cc1c(c2)C([C@@H](C1(C)C)C)(C)C,non-mutagenic
+O=NN(C(=O)c1ccccc1)C,mutagenic
+COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@@]1(O)CC)O[C@@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccc(cc1)O)c(c2)F,mutagenic
+NC(=O)N(c1ccccc1)c1ccc(cc1)C(=O)O,mutagenic
+OCCN(c1ccc(c(c1)Cl)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCO,mutagenic
+COc1ccc2c(-c3nccc4c3c(C2=O)c(OC)c(c4)OC)c1,mutagenic
+Cc1cccc2c1ccc1c2ccc2c1cccc2,mutagenic
+Cc1cnc2c(n1)c(C)cc1c2nc(n1C)N,mutagenic
+Oc1cccc2c1cccn2,mutagenic
+Oc1cc2cccc3c2c2c1cc1ccccc1c2cc3,mutagenic
+CN(CCNC(=O)c1cccc2c1oc(c2)c1ccccc1)C,mutagenic
+O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],mutagenic
+OCc1ccc2-c1cc(ccc2C)C(=C)C,mutagenic
+C[C@@H]1CC[C@H](CC1)C(C)C,non-mutagenic
+O=C1C(=O)c2ccccc2-c2c1cccc2,non-mutagenic
+CC(=O)Nc1ccc2c3c1ccc1c3c(c(=O)c2=O)ccc1,mutagenic
+ONc1ccc(cc1C(C)(C)C)c1ccccc1,mutagenic
+O/N=C/c1ccccn1,non-mutagenic
+ClCCCCN(COC(=O)C)N=O,mutagenic
+COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)C[C@@H](c1c(=O)o2)O)C=CO3,mutagenic
+CNC(=O)Oc1cccc2c1cccc2,mutagenic
+CNC(=O)Oc1cccc2c1cccc2,non-mutagenic
+Nc1cc(C)c(c(c1)[N+](=O)[O-])N,mutagenic
+ClCc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,non-mutagenic
+CC(=O)Nc1nc(NC(=O)C)nc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
+BrC(C(Br)Br)Br,non-mutagenic
+Nc1cccc2c1ccc1c2cccc1,mutagenic
+CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,mutagenic
+Cc1ccccc1,non-mutagenic
+COc1nncc2c1cccn2,non-mutagenic
+OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)O)N,mutagenic
+[O-][N+](=O)c1c2C=CCCc2c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C(=O)OC)/C)\C)/C)/C,mutagenic
+O=Nc1n(C)cnc1c1ccccc1,mutagenic
+c1ccc2c(c1)c1ccc3c(c1cc2)cccn3,mutagenic
+C1C2SCC=CN2C1=O,non-mutagenic
+CSCCC=O,non-mutagenic
+OCC(CNC(=O)c1c(I)c(N(C(=O)C)CC(CN(c2c(I)c(C(=O)NCC(CO)O)c(c(c2I)C(=O)NCC(CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NCC(CO)O)I)O,non-mutagenic
+[O-][N+](=O)c1cc2c(cc1O)[nH]c1c2cccc1,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C,mutagenic
+COc1cccc2c1C(=O)c1c(C2=O)cccc1,mutagenic
+CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C,non-mutagenic
+CCCCCCNCCCCCC,non-mutagenic
+O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2,non-mutagenic
+ClC(=C)C=O,mutagenic
+[O-][N+](=O)c1c2ccccc2cc2c1cccc2,mutagenic
+CC(CCCCCOC(=O)Cc1cc(Cl)c(cc1Cl)Cl)C,non-mutagenic
+N#CC1=C(SCCS1)C#N,non-mutagenic
+BrC(C=O)CBr,mutagenic
+[O-][N+](=O)c1ccc(c(c1)O)N,mutagenic
+Cc1ccc(o1)C=O,non-mutagenic
+O=CN(N=O)C,mutagenic
+OCC(C(CO)O)O,non-mutagenic
+c1ccc(cc1)NN=Nc1ccccc1,mutagenic
+Clc1ccc(cn1)Cl,non-mutagenic
+OC(=O)C1=CC(N(C1(C)C)O)(C)C,non-mutagenic
+CC(CN(CC(C)C)N)C,mutagenic
+Cc1cc(C)c2c(n1)cc(c(c2)C)N,mutagenic
+N#Cc1ccc(cc1)C[C@]12C[C@@H](CN2C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)N=[N+]=[N-],mutagenic
+Cc1ccc(c(c1)[N+](=O)[O-])C,mutagenic
+O=C1C=CC(=O)C=C1c1ccccc1,non-mutagenic
+O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)C(C)(C)C,mutagenic
+CC(=O)Nc1scc(n1)c1scc(c1)[N+](=O)[O-],mutagenic
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,mutagenic
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,non-mutagenic
+OC(=O)c1ccco1,non-mutagenic
+[O-][N+](=O)OOC(=O)C,mutagenic
+Cc1ccccc1N=Nc1c(O)ccc2c1cccc2,mutagenic
+OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,non-mutagenic
+CCOC(=O)CC(C)C,non-mutagenic
+COc1nsc2c1cc(N)cc2,mutagenic
+O=NN(C(=N)N[N+](=O)[O-])C,mutagenic
+O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-],non-mutagenic
+O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)cc1c(c2)c2ccccc2cc1,mutagenic
+OCc1ccc2c(c1)c(C)c1c(-c3ccccc3C3C1O3)n2,non-mutagenic
+Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4,mutagenic
+Fc1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,mutagenic
+Br[C@H](CBr)COC(=O)C=C,mutagenic
+CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,mutagenic
+Oc1ccccc1Cl,non-mutagenic
+Nc1cc2ccccc2c2c1cccc2,mutagenic
+[O-][N+](=O)c1cccc2c1c1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OCCN(N=O)CCO,mutagenic
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-],mutagenic
+C=CC(=O)OCCN(C)C,non-mutagenic
+ClCCNCCCl,mutagenic
+O=C(Nc1cc(Cl)c(c(c1)Cl)Cl)CCC(=O)O,non-mutagenic
+COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N(C)CC3,non-mutagenic
+Fc1ccc(c2c1ccc1c2cccn1)F,mutagenic
+COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,mutagenic
+Clc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+C1OCCO1,non-mutagenic
+CNc1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C,mutagenic
+COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)OC(=O)C,non-mutagenic
+BrCC(CBr)Br,mutagenic
+[O-][N+](=O)c1ccc2-c3c(C(=O)c2c1)cccc3,mutagenic
+CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,non-mutagenic
+CC(=O)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
+CC(=O)Nc1ccnc2c1cccc2,non-mutagenic
+CNP(=S)(N1CC1)N1CC1,mutagenic
+BrCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3,mutagenic
+ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl,mutagenic
+Nc1ccc2c(c1)nc1c(n2)c(N)ccc1,mutagenic
+CSCC(C(=O)NC(C(C(=O)N1CSCC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2,non-mutagenic
+CCCCN(CCCO)N=O,mutagenic
+[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])O,mutagenic
+CC(Br)Br,non-mutagenic
+BrCCOC(=O)C=C,mutagenic
+Cl/C(=C(\C(F)(F)F)/Cl)/SSc1ccccc1[N+](=O)[O-],mutagenic
+OCCCCO,non-mutagenic
+Cc1nc2c(nc1C)c(C)cc1c2nc(n1C)N,mutagenic
+COP(=S)(OC)Cl,non-mutagenic
+O=C(c1ccc(cc1)Cl)NCOC(=O)C,non-mutagenic
+[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-],mutagenic
+COc1cccc(c1O)C=O,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2,mutagenic
+OCCc1c[nH]c2c1cccc2CC,non-mutagenic
+CC12OOC2(C)c2c(O1)cccc2,mutagenic
+COC(=O)c1ccccc1N,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1,mutagenic
+O=Cc1ccc(cc1)[N+](=O)[O-],mutagenic
+Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1,non-mutagenic
+ICI,non-mutagenic
+CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,mutagenic
+N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C,mutagenic
+ClC([C@@H](c1ccccc1Cl)c1ccc(cc1)Cl)Cl,non-mutagenic
+BrC(C1=C(Br)C(=O)OC1O)Br,mutagenic
+CC(=O)Nc1cccc(c1C(=O)O)N,mutagenic
+OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2,mutagenic
+CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CCCCC)c(c(c1)O)C(=O)O,non-mutagenic
+C/C=C\C=O,mutagenic
+OC1C(O)c2ccc3c4c2c2=C1c1ccccc1-c2cc4ccc3,non-mutagenic
+OC(=O)/C=C/c1ccc(c(c1)O)O,non-mutagenic
+Fc1cnc2c(c1)c(F)ccc2,non-mutagenic
+N#CCCC(=O)CCc1ccc(cc1)C(=O)O,mutagenic
+CCCCCl,non-mutagenic
+NNCCO,mutagenic
+COc1cc(cc(c1O)OC)C(=O)C,non-mutagenic
+N#Cc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+ClC(C[C@@H]1OC1)(Cl)Cl,mutagenic
+CC(=O)OC=C,non-mutagenic
+OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O,non-mutagenic
+C1CCc2c(C1)ccc1c2cc2-c3ccccc3CCc2c1,mutagenic
+[O-][N+](=O)c1cccc(c1N)C,mutagenic
+ClCC12C(Cl)C(C(C2(CCl)CCl)CC1(Cl)Cl)Cl,non-mutagenic
+C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C,non-mutagenic
+CCCN(CCCC(=O)O)N=O,mutagenic
+OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C,mutagenic
+CCCCO,non-mutagenic
+ICCc1ccccc1,non-mutagenic
+O=NN(C(=O)O/N=C(\SC)/C)C,mutagenic
+O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl,mutagenic
+ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl,non-mutagenic
+CCCCCCCCSCN1C=CN(C1)C,non-mutagenic
+O1C2C1c1cccc3c1-c1c2cccc1C1C3O1,mutagenic
+O=S1(=O)CC=CC1,non-mutagenic
+CCCCCCC=C,non-mutagenic
+CCCCC1CO1,non-mutagenic
+S=P(N1CC1)(N1CC1)N1CC1,mutagenic
+Fc1c(F)c(F)c(c(c1F)Cl)F,non-mutagenic
+CNP(=O)(N(C)C)N(C)C,mutagenic
+Brc1cc(Br)cc(c1c1c(Br)cc(cc1Br)Br)Br,non-mutagenic
+CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)C)cccc3,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1o2)[N+](=O)[O-],mutagenic
+ClCC#N,non-mutagenic
+CN(CCN(c1ccccn1)Cc1cccs1)C,non-mutagenic
+O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl,mutagenic
+[O-][N+](=O)c1cc2ccccc2c2c1cccc2,mutagenic
+Oc1ccc(c2c1c(O)c1ccccc1c2O)O,mutagenic
+C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](CC1CC(=O)NC(=O)C1)O,non-mutagenic
+OC(=O)c1cccc(c1)[N+](=O)[O-],mutagenic
+Clc1ccc(cc1N)C(F)(F)F,non-mutagenic
+c1cnc2c(c1)C1OC1CC2,non-mutagenic
+CCCCOC(=O)/C=C\C(=O)OCCCC,non-mutagenic
+CCCCN(CCCC(=O)O)N=O,mutagenic
+Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N,non-mutagenic
+C1CCC2(CO1)CO2,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1C,mutagenic
+CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N,mutagenic
+CC([N+](=O)[O-])(C)C,non-mutagenic
+CCCCCCCCCC=C,non-mutagenic
+CCC[C@H](C[C@@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](C[C@@H](CCCC[C@@H](C[C@@H]([C@@H](N)C)O)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,non-mutagenic
+[O-][N+](=O)c1cc(cc2c1cccc2)[N+](=O)[O-],mutagenic
+CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,non-mutagenic
+OCC(CBr)(CBr)CBr,mutagenic
+Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C,mutagenic
+[O-][n+]1ncc2c(c1)ccnc2,non-mutagenic
+COc1ccc(cc1)N=O,mutagenic
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,non-mutagenic
+N#CCCCCC#N,non-mutagenic
+COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,mutagenic
+ONc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,mutagenic
+COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+COc1ccc2c3c1cccc3OC(=C2)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1cc[n+](c2c1cccc2)[O-],mutagenic
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,non-mutagenic
+CC(OC[C@@H]1OC1)C,mutagenic
+Cc1ccccc1Cl,non-mutagenic
+O=C1OC2=CCO[C@H](C2=C1)O,non-mutagenic
+O=C=Nc1ccc(cc1)N=C=O,non-mutagenic
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,mutagenic
+CCCCOCCOCCOCCCC,non-mutagenic
+C=Cc1ccccn1,non-mutagenic
+CN(CCOC(=O)C(=C)C)C,mutagenic
+ClCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCl,mutagenic
+COc1cccc2c1C1(C)OOC1(O2)C,mutagenic
+Cc1cnc2c(n1)c(C)c1c(c2)nc(n1C)N,mutagenic
+Cc1ccc2c3c1ccc1c3c(C2)ccc1,mutagenic
+Cc1cnc2c(n1)c1nc(n(c1c(c2C)C)C)N,mutagenic
+Cc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+CN(CCNC(=O)c1cccc2c1ncc1c2cccc1)C,mutagenic
+N#N=Nc1nc2c(n1C)cc(cn2)c1ccccc1,mutagenic
+Fc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+Br/C(=C\c1ccccc1)/[N+](=O)[O-],mutagenic
+CC(Cl)C,mutagenic
+CCO,non-mutagenic
+O=C1C(=CC(=O)c2c1cccc2)Nc1ccccc1,mutagenic
+OC(=O)C[C@@H](C(=O)O)C,non-mutagenic
+OC[C@@H]1SCCN1N=O,mutagenic
+OCCNC(=O)C(O)C,mutagenic
+Cc1cc2c(c3c1cccc3)ccc1c2cccc1,mutagenic
+O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O,mutagenic
+Cc1c(C)c2nccnc2c2c1n(C)c(n2)N,mutagenic
+CC(=O)OCCOCCOCCOC(=O)C,mutagenic
+CC(OOC(C)(C)C)(CCC(OOC(C)(C)C)(C)C)C,non-mutagenic
+Oc1ccc(cc1O)C(C)(C)C,non-mutagenic
+Clc1ccc2c(c1)cccc2,non-mutagenic
+CCCCCC(=O)OCC,non-mutagenic
+OCC(C)C,non-mutagenic
+OC(=O)C(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,mutagenic
+CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Cl,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCC,mutagenic
+O=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,non-mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)c1ccccc1c4ccc3,mutagenic
+COS(=O)(=O)C(F)(F)F,mutagenic
+NNC(=O)c1ccncc1,mutagenic
+CCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,non-mutagenic
+COc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,mutagenic
+c1ccc2c(n1)c1ccc3c(c1cc2)cccn3,mutagenic
+CC(=O)Nc1ccc(c2c1c(O)c(N=Nc1ccc(c3c1cc(cc3)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+C[C@H](C(=O)NCC(=O)O)S,non-mutagenic
+COc1c2c(ccc(c2cc(c1c1cc(OC(=O)C)c2c(c1OC(=O)C)cc(cc2OC)C)C)OC(=O)C)OC(=O)C,non-mutagenic
+OC(=O)Cc1ccccc1[N+](=O)[O-],mutagenic
+OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C,non-mutagenic
+CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC,mutagenic
+COS(=O)(=O)C,mutagenic
+Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,mutagenic
+[O-][N+](=O)c1c2ccc3c(c2cc2c1cccc2)cccc3,non-mutagenic
+OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1,non-mutagenic
+FC(C(F)(F)F)Cl,non-mutagenic
+CCCCCCCCCCCCOS(=O)(=O)O,non-mutagenic
+C[C@@H]1CCC(=C(C)C)C(=O)C1,non-mutagenic
+CC(=O)c1cccc2c1OC1(C2(C)OO1)C,mutagenic
+BrCc1c2ccccc2cc2c1c1ccccc1cc2,mutagenic
+ClCC=O,mutagenic
+CCC(Nc1snc2c1cccc2)C,non-mutagenic
+OCc1cc2ncc(nc2c2c1n(C)c(n2)N)C,mutagenic
+NC(=O)Nc1ccc(cc1)C,non-mutagenic
+CC(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C,mutagenic
+ClCCC(=O)N(c1snc2c1cccc2)C,mutagenic
+CNC(=O)[C@H](SCCSP(=O)(OC)OC)C,mutagenic
+NC(=O)Nc1cccc2c1nccc2,non-mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4cc1c3cccc1,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3,mutagenic
+CC1CCCO1,non-mutagenic
+O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2,mutagenic
+NC(=O)N,non-mutagenic
+Oc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+C[C@H]1CC(=O)O1,mutagenic
+CSCCC(C(=O)O)N,non-mutagenic
+O=c1c2cccc3c2c2c(c1=O)c(ccc2cc3)[N+](=O)[O-],mutagenic
+ONc1nc2c(n1C)ccc1c2nc(C)cn1,mutagenic
+ClC(C(=CC(=O)O)C(Cl)Cl)Cl,mutagenic
+O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl,non-mutagenic
+CC1(C)C2CCC3(C1C2)CO3,non-mutagenic
+Clc1cc(ccc1N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+Ic1ccc2c(c1)c(N)c1c(n2)cccc1,mutagenic
+O=NN(C(=O)N)CC(=O)O,non-mutagenic
+O[C@H]1O[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C,mutagenic
+CCCCCC[N+](=O)[O-],non-mutagenic
+CN(C(=O)OCC)N=O,mutagenic
+O=C(N(OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1,mutagenic
+COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C,mutagenic
+CC(=O)OCC12OOC2(C)c2c(O1)cccc2,mutagenic
+CCOC(=O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C,non-mutagenic
+[O-][N+](=O)c1nccn1C,mutagenic
+Fc1ccc(c(c1)[N+](=O)[O-])F,mutagenic
+CCCN=NC(OO)(C)C,mutagenic
+Fc1ccc2c(c1)nccc2,mutagenic
+BrC=C,mutagenic
+O=NN([C@@H](c1ccccc1)OC(=O)C)C,mutagenic
+O=C/C=C\c1ccco1,non-mutagenic
+N[C@H](C(=O)O)CCC(=O)NNc1ccccc1,mutagenic
+Cc1cc(ccc1N)N=Nc1ccccc1C,mutagenic
+CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC,non-mutagenic
+C[n+]1c2ccccc2cc2c1cccc2,mutagenic
+Cc1cc(N)cc(c1)N,non-mutagenic
+N#CC(C(C#N)(C)C)(C)C,non-mutagenic
+Cc1ccc(c(c1)C)[N+](=O)[O-],mutagenic
+CN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)C,non-mutagenic
+CC(c1ccc(c(c1)O)C)C,non-mutagenic
+Oc1cccc2c1C(=O)c1ccccc1C2=O,mutagenic
+NCCNc1cccc2c1cccc2,mutagenic
+SC[C@H]([C@@H]1CC[C@H]([C@@H](C1)S)C)C,non-mutagenic
+CN(C[C@@H](Cl)C)C,mutagenic
+COc1cccc(c1)[N+](=O)[O-],non-mutagenic
+OCc1c(OC2OC(COC3OCC(C(C3O)O)O)C(C(C2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,mutagenic
+OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,non-mutagenic
+CCOC(=O)C[C@@H](C(=O)OCC)S[P@](=O)(SC)OC,non-mutagenic
+C#C[C@](c1ccc(c(c1)C)C)(c1ccccc1)OC(=O)NC1CCCCC1,mutagenic
+COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,non-mutagenic
+ClCC(=O)Nc1c(CC)cccc1CC,mutagenic
+NN(C(=O)C)C(=O)C,non-mutagenic
+Nc1ccc2c(n1)n1ccccc1n2,mutagenic
+OCCc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1[N+](=O)[O-])O,mutagenic
+OCCN(c1ccc2c(c1)cccc2)CCO,mutagenic
+O=C(c1ccccc1)c1ccccc1,non-mutagenic
+OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C,mutagenic
+O=CN(c1ccc(cc1)Oc1ccc(cc1)Cl)O,mutagenic
+CC(=O)OO,non-mutagenic
+COCCOCCOC,non-mutagenic
+Nc1ccc2c(n1)[nH]c1c2cccc1,mutagenic
+OC(=O)CCCC[C@H]1SSCC1,non-mutagenic
+Cc1c(C)cccc1N=Nc1c(O)ccc2c1cccc2,non-mutagenic
+SCCc1cnccn1,non-mutagenic
+Nc1nc(nc(n1)N)c1ccc(o1)[N+](=O)[O-],mutagenic
+CNCC(=O)O,non-mutagenic
+N/N=c/1\sc2c(n1C)cccc2,mutagenic
+Oc1cccc2c1ccc1c2ccc2c1cccc2,mutagenic
+OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C,non-mutagenic
+OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O,non-mutagenic
+O=C/C=C/c1ccccc1Cl,mutagenic
+CC(CCCC(C1CCC2C1(C)CCC1C2CC(C2(C1(C)CCC(C2)O)O)O)C)C,mutagenic
+NC1CCCC(C1)N,non-mutagenic
+c1ccc2c(c1)c1ccc3c4c1c1c2cccc1cc4C=C3,mutagenic
+CCCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,mutagenic
+CC(=C)[C@@H]1CC=C([C@H](C1)O)C,non-mutagenic
+C=CCOC(=O)CC(C)C,non-mutagenic
+COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1,non-mutagenic
+BrCc1ccc(cc1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1,mutagenic
+Fc1ccc(cc1)/C=C/C(=O)c1ccccc1,non-mutagenic
+OC(=O)CCc1c[nH]c2c1cccc2,non-mutagenic
+OCc1ccnc2c1cccc2,non-mutagenic
+O=CN(C(=O)N(C)C)C,mutagenic
+ONc1ncnc2c1ncn2C,mutagenic
+O=C1OC(=O)c2c1cccc2,non-mutagenic
+N#Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+OCc1ccc2c3c1-c1ccccc1-c3ccc2,non-mutagenic
+NC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)N)C(=O)N1S(=O)(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],mutagenic
+NC(C(=O)O)CSC(=O)NCCCl,mutagenic
+[O-][N+](=O)c1ccc2c(c1)cc1c(c2)cccc1,mutagenic
+CCCCOCCOCCSC#N,non-mutagenic
+c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,mutagenic
+CCCCN,non-mutagenic
+[O-][N+](=O)c1c(cc2c3c1-c1ccccc1-c3ccc2)[N+](=O)[O-],mutagenic
+O(Cc1ccccc1)CC1OC1,mutagenic
+Nc1scc(n1)c1cccnc1,non-mutagenic
+O=C(Cc1ccccc1)OCc1ccccc1,non-mutagenic
+O=NN(C(=O)Oc1ccc(c(c1C)C)C)C,mutagenic
+O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1cccc3C=C2,mutagenic
+ClCc1cccnc1,mutagenic
+N[C@@H]1C[C@H]1c1ccccc1,non-mutagenic
+Cc1cccc2c1ccc1c2cc2c(c1)cccc2,mutagenic
+ClCc1ccccc1,mutagenic
+FC(c1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1)(F)F,mutagenic
+O=CN(c1ccc(cc1)[N+](=O)[O-])O,mutagenic
+COC(=O)C(Cl)C,mutagenic
+CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C,non-mutagenic
+C[C@H](CCc1ccccc1)NC[C@H](c1ccc(c(c1)C(=O)N)O)O,non-mutagenic
+CCN(CCCC(=O)O)N=O,mutagenic
+CC(=O)OCc1cccc(c1)[N+](=O)[O-],non-mutagenic
+OCCc1ccc(cc1)[N+](=O)[O-],mutagenic
+NCC=C,non-mutagenic
+CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2,mutagenic
+COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1OC)N(C)CC4,mutagenic
+C[N+]1=CC=C(CC1)c1ccccc1,mutagenic
+Oc1cccc2c1nccc2,mutagenic
+O=NN(C(=O)C)C,mutagenic
+c1cc2ccc3c4c2c(c1)ccc4c1c2c3cccc2C=C1,mutagenic
+Clc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CCC(COC(=O)c1ccccc1C(=O)O)CCC(=O)C,non-mutagenic
+CCN(C(=O)c1cccc(c1)C)CC,non-mutagenic
+Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)cc(c4)Cl)/C(=O)c2c(c1)C,non-mutagenic
+OC1C2OC2c2c(C1O)ccc1c2c(C)ccc1C,mutagenic
+Cc1ccc2c(c1)cc1c(c2)c2ccccc2cc1,mutagenic
+[O-][N+](=O)c1ccc(c(c1)Cl)Cl,mutagenic
+Nc1ccc(cc1)N(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2,non-mutagenic
+OC1c2cc3ccc4c5c3c(c2C(C(C1O)S(=O)(=O)O)O)ccc5ccc4,non-mutagenic
+ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl,mutagenic
+CCCCON(C(=O)c1ccccc1)OC(=O)C,mutagenic
+c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1,mutagenic
+OC1C(O)C(OC1n1cnc2c1ncnc2O)COP(=O)(O)O,non-mutagenic
+CC(OP(=O)(F)C)C,non-mutagenic
+[O-][N+](=O)CCl,mutagenic
+Cn1c(N)nc2c1cc1ccccc1n2,mutagenic
+CCCCCCc1ccc(cc1O)O,non-mutagenic
+CC(C(=O)O)N,non-mutagenic
+Cc1c2ccc3c(c2cc2c1cccc2)cccc3,mutagenic
+ClCc1ccc(cc1)Br,non-mutagenic
+BrCCBr,mutagenic
+ClC(=O)c1ccccc1,mutagenic
+CCCCOC(=O)c1ccc(cc1)N,non-mutagenic
+OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)c2ccccc2cc1,mutagenic
+Clc1cc([N+](=O)[O-])c(cc1Cl)Cl,mutagenic
+ClC(C#N)Cl,mutagenic
+CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,non-mutagenic
+OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,non-mutagenic
+Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O,non-mutagenic
+ONc1nc2[nH]c3c(c2cc1C)cccc3,mutagenic
+O=C(c1cccc(c1)C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,mutagenic
+ClCCCC(=O)N(c1snc2c1cccc2)C,non-mutagenic
+OS(=O)(=O)Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,non-mutagenic
+CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C,non-mutagenic
+Clc1c(Cl)ccc(c1Cl)Cl,non-mutagenic
+Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,non-mutagenic
+CCSCSP(=S)(OCC)OCC,non-mutagenic
+COC(CC(=O)C)(C)C,non-mutagenic
+N#C/C(=C\C(C(C(c1ccc(c(c1)Cl)Cl)C#N)c1ccccc1)C)/c1ccc(c(c1)Cl)Cl,mutagenic
+c1ccc(cc1)c1ccccc1c1ccccc1,non-mutagenic
+OC(=O)c1cccc(c1Cl)Cl,non-mutagenic
+N#CCc1ccc(cc1)Cl,non-mutagenic
+C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C,non-mutagenic
+NN(Cc1ccccc1)Cc1ccccc1,non-mutagenic
+O=C(C(C)C)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C(C)C,mutagenic
+O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-],mutagenic
+Oc1nc2c(o1)cccc2,non-mutagenic
+O=C(C(=C)C)OCCOCCOC(=O)C(=C)C,non-mutagenic
+OC(=O)C(CSC(=C(Cl)Cl)Cl)N,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)c(cc1)[N+](=O)[O-],mutagenic
+NC(=S)Nc1cccc2c1cccc2,mutagenic
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,non-mutagenic
+CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C,mutagenic
+CCCCCCCCC=C,non-mutagenic
+Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagenic
+OC(=O)c1ccc(cc1)Cl,non-mutagenic
+COc1ccc(cc1)CN(N=O)C,non-mutagenic
+CCc1nccc(c1)C(=S)N,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],mutagenic
+C=CC1(C)CCC2(C(C1)C(=O)CC1C32CCCC1(C(=O)O3)C)C,non-mutagenic
+Cl[C@H](C#N)Br,mutagenic
+ClC(C(=C(C(=O)O)Cl)C(Cl)Cl)Cl,mutagenic
+COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c([C@H]3[C@@H]2O3)ccc1,mutagenic
+OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCNCCCNC(=N)CC2CCC(CC2)Cl)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,mutagenic
+Cc1c2[C@H]3N[C@H]3c3c(-c2cc2c1cccc2)cccc3,mutagenic
+OCCN1CC1,mutagenic
+Nc1ccc(c(c1)[N+](=O)[O-])N,mutagenic
+FC(Cl)(Cl)Cl,non-mutagenic
+Cc1cccc2c1cccn2,mutagenic
+OC/C=C(\C(=O)OC)/C=C(/C=C(/C=C/C=C(/C(=O)C12OC2C(NC1=O)(O)CCO)\C)\C)\C,mutagenic
+O1C[C@@H]1COc1ccccc1,mutagenic
+Oc1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],mutagenic
+CCN1CCOCC1,mutagenic
+COC1=CC(=O)c2c(C1=O)nc(c1c2nc2-c1c[nH]cc2)C,mutagenic
+O=C1NC(=O)c2c1cccc2,non-mutagenic
+OCNC(=O)c1ccc(cc1)Cl,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2,mutagenic
+ClCCN([C@@H](COc1ccccc1)C)Cc1ccccc1,mutagenic
+COC(=O)C1=C(C(OC1=O)C)c1ccccc1,non-mutagenic
+ClCC(F)(F)F,non-mutagenic
+Nc1ccc(cc1)c1ccc(cc1)Cl,mutagenic
+CC(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CN(C(=N)N(C)C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O,mutagenic
+O=C1c2ccc3c(c2C(=O)c2c1c1sc(nc1cc2)c1ccccc1)sc(n3)c1ccccc1,non-mutagenic
+O=CC1=CC2CC(CC2C2(C1(C=O)C2)C)(C)C,mutagenic
+Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2,mutagenic
+OCC1OC(CC1O)n1ccc(=O)[nH]c1=O,non-mutagenic
+OCCc1cc(N)cc(c1N)[N+](=O)[O-],mutagenic
+NC(=O)c1ccccc1C,non-mutagenic
+OC(=O)c1c[n+]([O-])c2c([n+]1[O-])cccc2,mutagenic
+COC(=O)C1=C(C)C(OC1=O)C(C)C,mutagenic
+CC(=O)CC(O)(C)C,non-mutagenic
+OC(=O)c1cc(ccc1N)S(=O)(=O)O,non-mutagenic
+Cc1c2ccccc2c(c2-c3c4c(-c12)cccc4ccc3)C,mutagenic
+O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H]([C@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)N)O)C(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)Sc1ccccc1,mutagenic
+[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])C,mutagenic
+ClCC(C(=C)Cl)Cl,mutagenic
+CCOC(=O)N(N=O)CC,mutagenic
+Cc1cc2cccnc2c(c1)C(=O)O,non-mutagenic
+CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,non-mutagenic
+OCCN(CCO)CCO,non-mutagenic
+Oc1ccc(c(c1)C)O[P@](=O)(Oc1c(C)cccc1O)Oc1cc(O)ccc1C,non-mutagenic
+NC(=O)CBr,non-mutagenic
+CC(=O)N(c1ccc(cc1)Sc1ccccc1)O,mutagenic
+ClN1C(=O)N(C(C1=O)(C)C)Cl,non-mutagenic
+OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2O,mutagenic
+N#CCCC(=O)/C=C/c1ccc(cc1)C(=O)O,non-mutagenic
+O=C1CCc2c1ccc1c2c(C)cc2c1cccc2,mutagenic
+Clc1cccc(c1)C(=O)Cl,mutagenic
+OC(=O)c1cn2C(C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,non-mutagenic
+CC(OC(=O)C(=C)C)C,non-mutagenic
+Oc1ccc(c(c1)O)C(=O)O,non-mutagenic
+Nc1ccc(cc1)F,mutagenic
+CCOCCOC(=O)C,mutagenic
+O=C(C(Br)(C)C)Nc1ccccc1,non-mutagenic
+Nn1c2ccncc2c2c1cccc2,mutagenic
+O1CCC2(CC1)CO2,mutagenic
+Nc1scc(n1)c1ccccc1,mutagenic
+CC(C(CCl)Br)Br,mutagenic
+C=CCOc1ccccc1OCC(CNC(C)C)O,non-mutagenic
+Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,non-mutagenic
+ClC(C(Cl)Cl)Cl,non-mutagenic
+CCCOc1ccc(cc1N)N,mutagenic
+[O-][N+](=O)c1ccccc1C,non-mutagenic
+Nc1ccc(cc1)Cl,mutagenic
+COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,non-mutagenic
+OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2,mutagenic
+CC(=O)NO,mutagenic
+CSCCC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3,mutagenic
+COc1c2ccc(cc2nc2c1cco2)O,non-mutagenic
+Clc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+CSCCl,mutagenic
+O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1,non-mutagenic
+Nc1ccc(cc1Cl)NOS(=O)(=O)O,mutagenic
+ONc1ccc(c(c1)C)C,mutagenic
+Cc1cc(C)c2c(c1)c1ccccc1cc2,mutagenic
+ONC(=O)Cc1cn(cn1)N=O,mutagenic
+N#C/C(=C(/C#N)\N)/N,non-mutagenic
+O[C@@H]([C@@H](COS(=O)(=O)C)O)COS(=O)(=O)C,mutagenic
+OC(=O)/C=C/c1c[nH]cn1,non-mutagenic
+OCC1OC(CC1O)n1cc(Br)c(=O)[nH]c1=O,non-mutagenic
+Nc1cc([N+](=O)[O-])c(cc1F)N,mutagenic
+CC(=O)Nc1ccc(cc1)C(=O)[C@@H]1O[C@H]1c1ccccc1,mutagenic
+C1CC[C@@H]2[C@@H](C1)CCCC2,non-mutagenic
+Cc1ccc2c(c1)ccc1c2ccc2c1cccc2,mutagenic
+Clc1ccc(cc1)Cn1c2ccc(cc2c(c1C)/C=N/OCc1ccc(cc1Cl)Cl)[N+](=O)[O-],non-mutagenic
+N#CCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CC,mutagenic
+COP(=O)(Oc1c(Cl)cc(cc1Cl)C)OC,non-mutagenic
+Clc1cc(N)c(c(c1)Cl)O,non-mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cc(cc2)O,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])N,mutagenic
+O=NN(CC1(O)CCC(C(C1O)O)O)CC(=O)O,non-mutagenic
+Clc1nncc2c1ccnc2,non-mutagenic
+COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],mutagenic
+Nc1cccc2c1cc1ccccc1c2,mutagenic
+CSCC(C(=O)O)N,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CC(=O)[C@H](O)C,non-mutagenic
+CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C,non-mutagenic
+OC(=O)c1cccc(c1)C(=O)O,non-mutagenic
+CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C,non-mutagenic
+c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1,mutagenic
+COc1c2cc3OCOc3cc2nc2c1cco2,mutagenic
+c1ccc2c(c1)cc1c3c2C=Cc3ccc1,mutagenic
+CCCCC(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+[O-][N+](=O)/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+CCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCC,mutagenic
+COc1cc(N)c(cc1N)C,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N,non-mutagenic
+CC(=O)Nc1cccc(c1)C,non-mutagenic
+COc1nncc2c1ccnc2,non-mutagenic
+Nc1ncnc2c1ncn2C,mutagenic
+CN(c1ccc2c(c1C)nc(c(n2)C)C)C,mutagenic
+[O-][N+](=O)c1cc2c3ccccc3sc2c2c1cccc2,mutagenic
+CCCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,non-mutagenic
+OCCc1ccccc1[N+](=O)[O-],mutagenic
+Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1,non-mutagenic
+O=C(C(C)C)Nc1snc2c1ccc(c2)Cl,non-mutagenic
+C[C@H]1CN1,mutagenic
+Oc1ccnc2c1cccc2,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2c(ccc3ccc1)[N+](=O)[O-],mutagenic
+O=C(N[C@H](C(=O)NCC(=O)O)CS/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/Cl)CC[C@@H](C(=O)O)N,mutagenic
+CC(=O)Nc1ccc(cc1)S(=O)(=O)N,non-mutagenic
+CC(=O)Nc1snc2c1cc(Cl)cc2Cl,non-mutagenic
+Oc1cccc2c1c1c(cc2)[nH]c2c1c1ccccc1cc2,non-mutagenic
+CC(CCC[C@H]([C@@H]1CC[C@H]2[C@@]1(C)CCC/C/2=C/C=C\1/C[C@@H](O)CCC1=C)C)C,non-mutagenic
+CCOCCOCC,mutagenic
+O=C(/C=C/c1ccc(o1)[N+](=O)[O-])N/N=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+CCCCCC(/C=C/C=O)O,non-mutagenic
+OCCN(c1ccc(c(c1)[N+](=O)[O-])NC)CCO,mutagenic
+CCOc1ccc(cc1)NO,mutagenic
+CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C)CC,non-mutagenic
+O=C1C[C@H]2C([C@]1(C)CC2)(C)C,non-mutagenic
+O=C([C@H]1CCCC[C@@H]1C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,mutagenic
+O=C1C(=O)c2c3c1cccc3ccc2,mutagenic
+CC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C,non-mutagenic
+c1ccc2c(c1)nc1c(c2)cccc1,mutagenic
+OC1c2ccccc2-c2c(C1O)c1ccccc1cc2,non-mutagenic
+ClCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCl,mutagenic
+Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,mutagenic
+Nc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],mutagenic
+OCNc1ncnc2c1ncn2C1OC(C(C1O)O)CO,mutagenic
+CNC[C@H](c1cccc(c1)O)O,non-mutagenic
+NC(C(=O)O)CSC(C(Cl)Cl)(F)F,non-mutagenic
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,non-mutagenic
+COc1ccc2c(c1)nc([nH]2)N,non-mutagenic
+CCC1c2ccc(cc2C(=C1c1ccc(cc1)O)C)O,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)c1ccccc1,mutagenic
+OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,mutagenic
+OC1C2=C(C)C3(C(C(=O)C2=CC1(C)C)(C)O)CC3,mutagenic
+NC(C(=O)O)CCS/C(=C/Cl)/Cl,mutagenic
+CCOC(=O)C[n+]1csc2c1cccc2,non-mutagenic
+[O-][n+]1c2ccc3c(c2cc2c1ccc1c2cccc1)cccc3,non-mutagenic
+CCOC(=O)OCC,non-mutagenic
+NCCc1c[nH]c2c1cc(O)cc2,non-mutagenic
+OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C,non-mutagenic
+O=C(C(Cc1c[nH]cn1)NC(=O)C(CS(=O)(=O)C(C)(C)C)Cc1ccccc1)NC(C(C(C1CC1)O)O)CC1CCCCC1,non-mutagenic
+O=NN1CCCN(CC1)N=O,mutagenic
+[O-][N+](=O)c1cccc2-c3c4c(-c12)ccc1c4c2c(c3)cccc2cc1,mutagenic
+CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C,mutagenic
+OC(=O)C(=O)Nc1cccc(c1)c1n[nH]nn1,non-mutagenic
+Oc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,non-mutagenic
+COc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+c1ccc2c(c1)ccc1c2cc2cccc3c2c1C=C3,mutagenic
+OC(=O)c1ccc(o1)[N+](=O)[O-],mutagenic
+O1C[C@@H]1c1ccccc1,mutagenic
+CN(CCCNc1c2ccccc2nc2c1cccc2)C,mutagenic
+CC1OC(C)CN(C1)N=O,mutagenic
+[O-][N+](=O)c1cc(cc(c1c1ccccc1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+[O-][n+]1cccc2c1cccc2,non-mutagenic
+c1ccc2c(c1)cc1c3c2C=Cc3c2c(c1)cccc2,mutagenic
+FC(C(Cl)(F)F)(Cl)F,non-mutagenic
+O=c1ccc2c(o1)cc1c(c2)CC(O1)C(O)(C)C,mutagenic
+[O-][N+](=O)c1ccc2c(c1)csn2,mutagenic
+CCCCCCCCCCCC(=O)N(CCO)CCO,non-mutagenic
+Fc1cc2cccnc2c(c1)F,mutagenic
+Brc1ccc2c(c1)[nH]c(c2)C(=N)N,non-mutagenic
+CCNc1cccc(c1)O,mutagenic
+C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2,mutagenic
+COc1cccc2c1OC1(C2(C)OO1)C,mutagenic
+CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C,mutagenic
+COC(=O)[C@@]12O[C@@]2(CC)[C@@](NC1=O)(C)O,mutagenic
+ONc1nc2c(n1C)ccc1c2cccn1,mutagenic
+Oc1ccc2c(n1)cccc2,non-mutagenic
+Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,mutagenic
+Cc1ccc(c(c1)O)N,mutagenic
+Nc1[nH]cnc2-c1ncn2,mutagenic
+Cc1ccc(c(c1)N)N,mutagenic
+c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)O3)cccc5,mutagenic
+C=CC(=O)OCCCCOC(=O)C=C,non-mutagenic
+O=C1C(=CC(C=C1C(C)(C)C)(C)OOC(C)(C)C)C(C)(C)C,non-mutagenic
+C=C[C@H](c1ccc2c(c1)OCO2)O,non-mutagenic
+ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC,mutagenic
+CC(=O)ON(c1ccccc1C)C(=O)C,non-mutagenic
+OCP(CO)(CO)CO,non-mutagenic
+OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3N4CC(CC3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,non-mutagenic
+COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C,mutagenic
+NC(=O)NCC(=O)O,non-mutagenic
+CNCCO,non-mutagenic
+CCN(S(=O)(=O)c1ccc(cc1)N)CC,non-mutagenic
+OCc1ccc2c3c1Sc1cc(Cl)ccc1-c3nn2CC[N+](CC)(CC)[O-],mutagenic
+C/C=C\c1ccc(c(c1)OC)O,non-mutagenic
+CCN(CC)N,non-mutagenic
+OC1C(O)C(Oc2ccc3c(c2)c2ccc4c5c2c(c3)ccc5ccc4)OC(C1O)C(=O)O,non-mutagenic
+O=S1(=O)CCCCO1,mutagenic
+ON1c2ccccc2/C(=N\c2ccccc2)/C1(C)c1ccccc1,non-mutagenic
+OCC(N[C@@H]1C[C@](O)(CO)[C@@H]([C@H]([C@@H]1O)O)O)CO,non-mutagenic
+c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,mutagenic
+C[C@@H]1O[C@@H](C)O[C@H](C1)OC(=O)C,mutagenic
+ClC(=C1C=CC(=O)O1)Cl,mutagenic
+CC(NCC(c1ccc(c(c1)O)O)O)C,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl,mutagenic
+ClC(=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl,non-mutagenic
+CCSCC[C@@H](C(=O)O)N,non-mutagenic
+c1cc2ccc3c4c2c(c1)ccc4cc1c3CC[C@@H]2[C@H]1O2,mutagenic
+COC1OC(=O)C(=C1C(Cl)Cl)Cl,mutagenic
+ClC1CCN(CC1)N=O,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,mutagenic
+ONc1[nH]cnc2-c1ncn2,mutagenic
+CCOC(=O)c1ccccc1C(=O)OCC,non-mutagenic
+CN(CCCNc1c2ccccc2nc2c1c(ccc2Cl)[N+](=O)[O-])C,mutagenic
+c1ccc2c(c1)cc1c3c2cnc2c3c(cc1)ccc2,mutagenic
+Nc1nc(N)nc(n1)Cl,non-mutagenic
+Nc1cccc2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3[N+](=O)[O-],mutagenic
+ClC(=O)OCc1ccccc1,non-mutagenic
+COC1=C(OC)C(=O)C(=CC1=O)C,non-mutagenic
+Brc1ccc2c(c1)c(N)c1c(n2)cccc1,mutagenic
+C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC,non-mutagenic
+[O-][N+](=O)c1cc2cccc3-c4c(-c(c1)c23)cccc4,mutagenic
+[O-][N+](=O)C1CCCC1,mutagenic
+CC(c1ccc2c(c1)ccc1c2cccc1C)C,non-mutagenic
+CNC(=O)ON(C(=O)NC)C(=O)C,mutagenic
+O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](CCC(=O)O)C)C)C,non-mutagenic
+ClCCN(c1cnc(nc1O)O)CCCl,mutagenic
+CCCCCCCCCCCCCO,non-mutagenic
+NNc1nncc2c1cncc2,mutagenic
+CC(COC(=O)Cc1ccccc1)C,non-mutagenic
+CCCCCCCCCCCl,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1,mutagenic
+CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,non-mutagenic
+O=C1CCC(=O)N1c1ccc(c(c1)Cl)Cl,non-mutagenic
+CC(=O)Cl,non-mutagenic
+Clc1ncccc1Cl,mutagenic
+OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,mutagenic
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,mutagenic
+COc1ccc2c(c1)nc1c(c2OC)cco1,mutagenic
+COP(=O)(SC)SC,non-mutagenic
+COCCOCCO,non-mutagenic
+Nc1cc2ccccc2cc1N,mutagenic
+Oc1ccc2-c3ccc(c4c3C(C3c2c1C(=O)C1OC31)(O)CCC4=O)O,mutagenic
+CCOP(=O)(N(C)C)C#N,non-mutagenic
+ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C,mutagenic
+O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,non-mutagenic
+OC[C@H]1CO1,mutagenic
+[O-][N+](=O)c1ccccc1C(=O)N,mutagenic
+OC(CN=N#N)CN=N#N,mutagenic
+COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1c(c2)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+ClCc1ccc(cc1)C(F)(F)F,non-mutagenic
+Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2cccc1,mutagenic
+Clc1c2ccc3c(c2cc2c1cccc2)cccc3,mutagenic
+COc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+N#C/C(=C/C(C(C(c1ccc(cc1)Br)C#N)c1ccccc1)C)/c1ccc(cc1)Br,non-mutagenic
+[O-][N+](=O)c1nc2c(n1C)cccc2,mutagenic
+BrC[C@H]1CO1,mutagenic
+ClCCCC(=O)N(c1snc2c1cccc2)CC,non-mutagenic
+CSCNc1ccccc1,mutagenic
+[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3cccc1,mutagenic
+ClCCOC(=O)Cl,non-mutagenic
+O=C(C(C)C)Nc1snc2c1cccc2,non-mutagenic
+CC(=O)OCc1ccccc1[N+](=O)[O-],non-mutagenic
+CN(N=Nc1ccccc1)C,mutagenic
+CC(=O)Nc1nnc(s1)c1ccc(o1)[N+](=O)[O-],mutagenic
+O=C(C1OC1c1ccc(cc1)c1ccccc1)c1ccccc1,non-mutagenic
+Oc1ccc(c(c1)O)N=Nc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+CCCCCCCCCCCCCC(=O)[N-][N+](CC(O)C)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1O,mutagenic
+OC(=O)C(Cc1ccc(cc1)O)N,non-mutagenic
+BrCCSCC(C(=O)OC)NC(=O)C,mutagenic
+BrCC(=O)c1ccc(cc1)c1ccccc1,mutagenic
+O=C(Nc1ccc(cc1)O)CC(=O)C,non-mutagenic
+O=C1c2ccccc2-c2c1c1c(cc2)ccc2c1cccc2,non-mutagenic
+OCC[C@]1(O)NC(=O)[C@]2([C@@H]1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C(=C\C)/C(=O)OC)/C)/C)/C,mutagenic
+CC(=O)N1CNC(=O)N(C1=O)C(=O)C,non-mutagenic
+CC1CCCC(N1CCCC(c1ccccn1)(c1ccccc1)O)C,non-mutagenic
+OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO,mutagenic
+O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1,non-mutagenic
+CCCCCCCCCCCCCC=C,non-mutagenic
+[O-][N+](=O)c1cccc2c1c(C)ccc2,mutagenic
+NC(=S)NNC(=S)N,non-mutagenic
+ONc1ccc(cc1)N=Nc1ccccc1,mutagenic
+O=C(OC[C@H]1CO1)CCCCCC(C)(C)C,mutagenic
+Nc1nc(O)c2c(n1)nn[nH]2,non-mutagenic
+CCCCOc1ccc(cn1)N=Nc1ccc(cc1)N(CC)CC,mutagenic
+CCCC(=O)Nc1snc2c1ccc(c2)Cl,non-mutagenic
+[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]1CO1,mutagenic
+O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N,non-mutagenic
+Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O,mutagenic
+CCCCCC,non-mutagenic
+[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-],mutagenic
+ClCc1ccc2-c3c4c(-c2c1)cccc4ccc3,mutagenic
+OCC(Cl)Cl,mutagenic
+CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3,mutagenic
+CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C,mutagenic
+CC(=O)Nc1nc2c(n1C)ccc1c2cccn1,mutagenic
+CC1=CC(=O)CC(C1)(C)C,non-mutagenic
+OC(=O)CC[C@@H](C(=O)O)N,non-mutagenic
+ClCCN(P1(=O)OCCCN1CCCl)CCCl,mutagenic
+O=Cc1ccc2-c1cocc2COC(=O)C,mutagenic
+ClCC(C(Br)(C)C)Br,non-mutagenic
+Cc1ccccc1c1nc2c(o1)cccc2,non-mutagenic
+COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,non-mutagenic
+O=NN(Cc1ccccc1)C,mutagenic
+[O-][N+](=O)c1ccc2c3c1[C@@H]1O[C@@H]1c1c3c(cc2)ccc1,mutagenic
+Fc1cc(cc(c1N)F)c1cc(F)c(c(c1)F)N,mutagenic
+Cc1cc(C)cc(c1)N=Nc1c(O)ccc2c1cccc2,non-mutagenic
+O=C(Nc1c(C)cccc1C)CN1CCCC1=O,non-mutagenic
+C=C[C@@](CCC=C(C)C)(O)C,non-mutagenic
+CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,mutagenic
+COc1c2cc(OC)ccc2nc2c1cco2,mutagenic
+CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O,non-mutagenic
+c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4,mutagenic
+CC(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+c1ccc2c(n1)c1CCC3C(c1cc2)O3,non-mutagenic
+[C-]#N,non-mutagenic
+COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],non-mutagenic
+Nc1ccc(c(c1)N)N=Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N=Nc1c(O)c2cc(N=Nc3ccc(cc3N)N)ccc2cc1S(=O)(=O)O,mutagenic
+[O-][N+](=O)c1c(Cl)c(Cl)c2c(c1Cl)Oc1c(O2)c(Cl)c(cc1)Cl,mutagenic
+Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,non-mutagenic
+CCc1ccccc1[N+](=O)[O-],non-mutagenic
+ClC(c1ccccc1)C(=O)Cl,mutagenic
+OC(=O)Cc1ccc(cc1)N,mutagenic
+CCCSC(=O)Cl,mutagenic
+[O-][N+](=O)NC(=N)NC,mutagenic
+[O-][N+](=O)NC(=N)NC,non-mutagenic
+Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,non-mutagenic
+COC(C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,mutagenic
+COCC12OOC2(C)c2c(O1)cccc2,mutagenic
+Brc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+O1COCOC1,non-mutagenic
+OCCOc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)OCCO)OCCO,non-mutagenic
+Cc1ccc2c(c1)c(C)c1c(c2C)cccc1,mutagenic
+[O-][N+](=O)c1cc2c(N)snc2cc1,mutagenic
+C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C,mutagenic
+Cl[C@@H](C(F)(F)F)Br,non-mutagenic
+NCCNCCNCCN,mutagenic
+CN(c1ccc(cc1)N=Nc1ccccc1)C,mutagenic
+CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2,non-mutagenic
+C=CCCCC[C@@H]1OC1,mutagenic
+NCCCN,non-mutagenic
+C1CC=C2C(C1)CCc1c2cccc1,mutagenic
+Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+ClCc1ccccc1CCl,non-mutagenic
+Cn1cnc(c1c1ccccc1)[N+](=O)[O-],non-mutagenic
+Cc1cc2-c3ccccc3Cc2cc1C,non-mutagenic
+O=Nc1ccc2-c3c(Cc2c1)cccc3,mutagenic
+Cc1ccc2c(c1Nc1ccccc1)C(=O)c1c(C2=O)cccc1,mutagenic
+Nc1ccc(cc1)Oc1ccc(cc1)N,mutagenic
+OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)O)C,mutagenic
+Cc1ccc(cc1)[C@H]1OC1,mutagenic
+N=C1CCC(=N)c2c1c(O)c1c(c2O)cccc1,mutagenic
+c1cc[n+]2c(-c3cccc[n+]3CC2)c1,non-mutagenic
+OC(=O)c1cccnc1,non-mutagenic
+Cl/C=C(/CSC(=O)N(C(C)C)C(C)C)\Cl,mutagenic
+OC1C(O)c2cccc3c2c2c1cc1ccccc1c2cc3,mutagenic
+NC(C(=O)O)CS/C=C/Cl,mutagenic
+Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3,mutagenic
+O=c1[nH][nH]c(=O)c2c1cccc2,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1,mutagenic
+CC1=C[C@@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1,mutagenic
+Oc1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,mutagenic
+C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C,mutagenic
+c1ccc2c(c1)Sc1c(N2)cccc1,non-mutagenic
+c1ccc2-c3c4c(-c2c1)ccc1c4c(cc3)C=C1,mutagenic
+CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,mutagenic
+c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1,mutagenic
+Brc1ccc(cc1)[N+](=O)[O-],mutagenic
+ClCCCl,mutagenic
+ClCCNCCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl,mutagenic
+CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)C)CC,mutagenic
+COc1cc2c(cc1OC)nc1c(c2O)cccc1,mutagenic
+O=C/C(=C(/C(=O)O)\Cl)/C,mutagenic
+OCCN1CCNCC1,non-mutagenic
+Cc1cc2ccccc2c2c1cc1ccccc1c2,mutagenic
+O=CC1C=COC=C1,non-mutagenic
+CN(C=O)N,non-mutagenic
+NC(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+CCCC(=O)O,non-mutagenic
+OC/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,mutagenic
+Oc1ccc2c(c1N=Nc1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+Nc1ccc2c(c1)c1ccccc1n2C,mutagenic
+NC(=O)N=NC(=O)N,mutagenic
+CC([N+](=O)[O-])(Cl)Cl,mutagenic
+O=C1OCC1(C)C,mutagenic
+OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(n2)N,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])N,mutagenic
+NCCNCCNCCNCCN,mutagenic
+Oc1ncc2c3c1ccc1c3c(cc2)ccc1,non-mutagenic
+COc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+CN(CCNC(=O)c1cccn2c1nc(c2)c1ccccc1)C,mutagenic
+ClCCN(c1ccc(cc1)OCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,mutagenic
+O=C1NS(=O)(=O)c2c1cccc2,non-mutagenic
+C[C@H]1CCOS(=O)(=O)O1,mutagenic
+Clc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+CCCC[C@H](COC(=O)CCCCC(=O)OC[C@@H](CCCC)CC)CC,non-mutagenic
+CC(=O)OC12CCC3[C@@](C1)(CC2=C)CCC1[C@@]3(C)CCC[C@@]1(C)C(=O)O,non-mutagenic
+CN(c1ccc(cc1)N=Nc1ccc2c(c1)cccc2)C,mutagenic
+COO,mutagenic
+N[C@H](C(=O)O)CSCc1ccccc1,non-mutagenic
+SC(=N/C=C/N=C(S)S)S,non-mutagenic
+OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN(CCC(N(c2ccc(c(c2)OCc2ccccc2)OCc2ccccc2)C)N(c2ccc(c(c2)OCc2ccccc2)OCc2ccccc2)C)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,mutagenic
+Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+OCCN(c1ccc(cc1O)[N+](=O)[O-])CCO,mutagenic
+CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C,mutagenic
+CC(=O)Nc1cc(N=Nc2ccc(c(c2)NC(=O)C)C)ccc1C,non-mutagenic
+OCc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,non-mutagenic
+CC1CCCC2(C1(O)CCCC2)C,non-mutagenic
+Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl,mutagenic
+Cc1ccc2c(c1)c(N)c1c(n2)cccc1,mutagenic
+Cn1c(N)nc2c1ccc1c2nc(c(n1)c1ccccc1)c1ccccc1,non-mutagenic
+COC(C(Cl)Cl)(F)F,non-mutagenic
+[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1,mutagenic
+O=CC(=O)O,mutagenic
+Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl,mutagenic
+CC(=O)CCOOCCC(=O)C,non-mutagenic
+c1ccc(cc1)C(c1ccccc1)c1ccccc1,non-mutagenic
+OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2N,mutagenic
+O=NN(Cc1ccc(cc1)C(=O)O)C,non-mutagenic
+NC(C(=O)O)CCCCNCC(C(=O)O)N,non-mutagenic
+O=CC1=CC2(O)CC(CC2C2(C1(C=O)C2)C)(C)C,mutagenic
+Clc1cccc2c1cccc2,mutagenic
+CNNCc1ccc(cc1)C(=O)NC(C)C,non-mutagenic
+CCN1CCNC(=O)C1=O,non-mutagenic
+[O-][N+](=O)c1cccc2c1cccc2,mutagenic
+OC(=O)/C=C/c1cccc(c1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1cccc2c1c1ccccc1o2,mutagenic
+Cn1c(=O)n(C)c2c(c1=O)nc[nH]2,non-mutagenic
+[O-][N+](=O)c1c2ccccc2c(c2c1cccc2)[N+](=O)[O-],non-mutagenic
+Oc1ccc(c2c1cccc2)O,mutagenic
+COP(=O)(OC=C(Cl)Cl)OC,mutagenic
+CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C,non-mutagenic
+c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,mutagenic
+c1ccc2c(n1)C1OC1C1C2O1,non-mutagenic
+CCCOC(=O)c1ccc(cc1)O,non-mutagenic
+O=C1C=CC(=NC(=O)C)C=C1,non-mutagenic
+FCC(F)(F)F,non-mutagenic
+O=C1c2ccccc2-c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(-c3c(C1=O)cccc3)cc2,mutagenic
+Nc1cc(Cl)cc(c1)Cl,non-mutagenic
+O1CCOCCOc2c(OCCOCC1)cccc2,non-mutagenic
+COc1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O,non-mutagenic
+COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccc(cc1)F,non-mutagenic
+COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O,non-mutagenic
+O=C1C=CC2=[N+](C(/C(=N/c3ccccc3)/C2=C1)(c1ccccc1)c1ccccc1)[O-],non-mutagenic
+OC1OC(=O)C=C1CCl,mutagenic
+CC(c1ccccc1)CCN=N#N,mutagenic
+CCOc1ccc(cc1)N(C(=O)C)O,mutagenic
+OC(=O)C(c1ccc(cc1)Oc1nccs1)C,non-mutagenic
+CCC(=O)O,non-mutagenic
+CCOC(=O)c1ccc(cc1)N(C=O)O,non-mutagenic
+CCN=C=S,non-mutagenic
+c1ccc2c(n1)c1[nH]ccc1cc2,non-mutagenic
+OO[C@@H]1CCCc2c1cccc2,mutagenic
+BrCC(=C)Br,mutagenic
+O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2,non-mutagenic
+[O-][N+](=O)c1ccccc1C(=O)O,mutagenic
+Cc1ccc(c(c1)O)O,non-mutagenic
+CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C,non-mutagenic
+Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C,non-mutagenic
+Nc1cccc(c1)Cl,non-mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/OCC(O)C,mutagenic
+C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,mutagenic
+COc1ccc(c2c1C(=O)c1ccccc1C2=O)N,mutagenic
+Nc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-],mutagenic
+COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O)C[C@](C2)(O)C(=O)C,mutagenic
+C[Si](N=N#N)(C)C,mutagenic
+CC#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,mutagenic
+c1ccc(cc1)P(c1ccccc1)c1ccccc1,non-mutagenic
+ONC(=O)c1ccc2c(c1)cccc2,mutagenic
+N#Cc1ccc2c(c1)nc([nH]2)N,mutagenic
+CC12OOC1Oc1c2cccc1,mutagenic
+Oc1ccc(c(c1Cl)Cl)Cl,non-mutagenic
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,mutagenic
+Clc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],non-mutagenic
+CCCCN(/C(=N/O)/C=O)N=O,mutagenic
+CNc1ccc(cc1)[N+](=O)[O-],mutagenic
+C(C[C@@H]1OC1)CC[C@@H]1OC1,mutagenic
+O=CCC(C)C,non-mutagenic
+OC1C(O)C2OC2c2c1ccc1c2c2ccccc2c2c1cccc2,mutagenic
+CC(=O)Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],mutagenic
+CC(O)C,non-mutagenic
+CCl,mutagenic
+O=C1NCC(=O)N1,non-mutagenic
+Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O,mutagenic
+COC[C@H]1CO1,mutagenic
+COc1ccc(cc1)CN(c1ccccn1)CC[N+](C)(C)[O-],non-mutagenic
+NN(c1ccc(cc1)C)c1ccc(cc1)C,mutagenic
+Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,mutagenic
+OC(=O)CCl,non-mutagenic
+ClCC(CCl)Br,mutagenic
+CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C/c1scnc1C,non-mutagenic
+O=NN(C(=O)c1n(C)cnc1N(N=O)C)C,mutagenic
+c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3,mutagenic
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1C,mutagenic
+CC(=N)S,non-mutagenic
+COc1nsc2c1ccc(c2)N,mutagenic
+[O-][N+](=O)c1ccccc1O,non-mutagenic
+Cc1cnc2c(n1)c1nc(n(c1cc2C)C)N,mutagenic
+Nc1ccc(cc1)/C=C/c1ccccc1,mutagenic
+O=C1CCc2c1c1ccc3c(c1c(c2)C)cccc3,mutagenic
+OC1CCCc2c1cc1ccc3c4c1c2ccc4c(cc3)[N+](=O)[O-],mutagenic
+CCCCCCC1OC1,non-mutagenic
+c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4,mutagenic
+NNC(=O)N,non-mutagenic
+CC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C1CCCC1,mutagenic
+Nn1nnc2-c(c1O)nc1c2cccc1,mutagenic
+N#N=NCC(C(C(C(CO)O)O)O)O,mutagenic
+NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+c1ccc(cc1)Oc1ccc(cc1)/C=N/N1N=Nc2c(C1)[nH]c1c2cccc1,non-mutagenic
+N#Cc1cccc(c1)/C=C/c1ccc(cc1)N,mutagenic
+COc1cc(O)ccc1Nc1c2ccccc2nc2c1cccc2,mutagenic
+Cc1c2C3NC3c3c(-c2c(c2c1cccc2)C)cccc3,mutagenic
+O=c1ccc2c(o1)cccc2,mutagenic
+Clc1nncc2c1cccn2,non-mutagenic
+CCN(C(=O)N(C)C)N=O,mutagenic
+O=NN1CCCCCCCCCCCC1,mutagenic
+Nc1cc([N+](=O)[O-])c(c(c1C)C)N,mutagenic
+O=NN(Cc1ccc(cc1)C)C,non-mutagenic
+O=Nc1cc(ccc1C)[N+](=O)[O-],mutagenic
+Cc1cccc(c1N)C,mutagenic
+Cc1cccc(c1N)C,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)C)N,mutagenic
+Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C,non-mutagenic
+CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N,mutagenic
+NNc1ccccc1,mutagenic
+O=C1c2ccccc2CCc2c1cccc2,non-mutagenic
+CC(N)(C)C,non-mutagenic
+O=C1C=CC(=O)O1,non-mutagenic
+c1cc2ccc3c4c2c(c1)ccc4cc1c3cco1,mutagenic
+Cc1cccc2c1nccc2,mutagenic
+CCCC[C@@H](COC(=O)c1cccc(c1)C(=O)OC[C@H](CCCC)CC)CC,non-mutagenic
+O1CC1Oc1ccccc1,mutagenic
+Oc1ccc(c(c1)C(C)(C)C)O,non-mutagenic
+COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1O)[N+](C)(C)CC4,non-mutagenic
+CC/C=C/C=C/C=C/C=C/OCC(CO)O,mutagenic
+O=Nc1cccc(c1)c1ccccc1,mutagenic
+ClCCC(=O)N(c1snc2c1cccc2)CC,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1CCC2,mutagenic
+CC(c1c(C)n(n(c1=O)c1ccccc1)C)C,non-mutagenic
+S(Cc1ccccc1)SCc1ccccc1,mutagenic
+Nc1cc2nc3cc(N)c(cc3cc2cc1C)C,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCCC2,mutagenic
+OCCNC(=O)N(CCCl)N=O,mutagenic
+[CH2-][N+](=O)[O-],non-mutagenic
+Nc1cc(N)c(cc1N=Nc1ccccc1)C,mutagenic
+Cc1cc(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(cc1C)O)C,non-mutagenic
+CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C)CC,non-mutagenic
+CN(c1ccc2c(c1)nc1c(c2)ccc(c1)N(C)C)C,mutagenic
+O=C(c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(Cl)ccc1,mutagenic
+OC(=O)C1CC=C(C=C1)OP1(Oc2ccc(cc2)C(=O)O)NP(Oc2ccc(cc2)C(=O)O)(Oc2ccc(cc2)C(=O)O)NP(N1)(Oc1ccc(cc1)C(=O)O)Oc1ccc(cc1)C(=O)O,non-mutagenic
+CCCCCCCCCc1ccccc1C(OS(=O)(=O)O)CO,non-mutagenic
+Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+IC(I)I,mutagenic
+ClCBr,mutagenic
+O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1,non-mutagenic
+CCCCC(=O)Nc1snc2c1cc(Cl)cc2,non-mutagenic
+C=CC(=O)OCCCCCOC(=O)C=C,non-mutagenic
+CC[C@H]1CN2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC,non-mutagenic
+Cc1ccc(cc1NCC)O,mutagenic
+Cc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,mutagenic
+c1ccc2c(c1)[nH]cc2,non-mutagenic
+COc1ccc(cc1)OC,non-mutagenic
+O=NN1CCC[C@@H]1c1cccnc1,mutagenic
+CCCCCCCCO,non-mutagenic
+[O-][N+](=O)c1cccc(c1Cl)Cl,non-mutagenic
+O=C/C=C/C=O,mutagenic
+Nc1ccccc1N,mutagenic
+Cc1cc2c(C)cccc2c2c1c1ccccc1cc2,mutagenic
+[O-][N+](=O)c1c2CCC=Cc2c2c3c1ccc1c3c(cc2)ccc1,non-mutagenic
+O=C1c2ccccc2CN2N1Cc1ccccc1C2=O,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cccc1,mutagenic
+CC1CS1,non-mutagenic
+[O-][N+](=O)c1scc(c1)C(=O)N,mutagenic
+c1ccc2c(n1)c1ncccc1cc2,non-mutagenic
+c1ccc2c(c1)cc1c(c2)cc2c3c1C=Cc3ccc2,mutagenic
+C/C=C/C,non-mutagenic
+O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,mutagenic
+c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31,mutagenic
+CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)N,non-mutagenic
+OC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)C1CC1,non-mutagenic
+[O-][N+](=O)c1cc2c(Cl)nsc2cc1,mutagenic
+[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,mutagenic
+O=C1c2ccccc2Cc2c1cccc2,mutagenic
+Nc1ccc(c(c1)N)Cl,mutagenic
+Fc1ccccn1,mutagenic
+Oc1c2ccccc2cc2c1ccc(c2O)O,mutagenic
+CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,non-mutagenic
+COC(=O)C(=C)C#N,mutagenic
+O=Nc1ccc(cc1)Oc1ccccc1,mutagenic
+[O-][N+](=O)c1ccccc1,non-mutagenic
+O=C=S,mutagenic
+NC(C(=O)O)CSC(C(Br)Cl)(F)F,mutagenic
+C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O,non-mutagenic
+CC(c1ccccc1)N(C)C,non-mutagenic
+[O-][N+](=O)c1cn(c(n1)Cl)C[C@@H](COC)O,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1c(cc2[N+](=O)[O-])cccc1[N+](=O)[O-],mutagenic
+CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,mutagenic
+[O-][N+](=O)C1=Cc2c3c1cc1cc4ccccc4cc1c3ccc2,mutagenic
+CCCC[C@H](COC(=O)c1ccccc1C(=O)O)CC,non-mutagenic
+NNc1scc(n1)c1ccc(cc1)N,mutagenic
+Cc1ccc(cc1)NN=NCc1ccccc1,mutagenic
+CCCCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)O)NC(=O)CCC(C(=O)N)NC(=O)C(NC(=O)C(OC(C(C(CO)O)O)C(NC(=O)C)C=O)C)C,non-mutagenic
+C[C@H]1CO1,mutagenic
+OC1=C/C(=N\c2ccc(cc2)[N+](=O)[O-])/C(=O)C=C1c1nnc(s1)NC(=O)c1ccccc1,mutagenic
+Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+O=C(C(F)(F)F)C(F)(F)F,non-mutagenic
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,non-mutagenic
+COCCc1ccc(cc1)OCC(CNC(C)C)O,non-mutagenic
+OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CC1(OC1)c1ccc(cc1)c1ccccc1,mutagenic
+O=C/C(=C(/C(=O)O)\Cl)/Cl,mutagenic
+CCCCCC(=O)O,non-mutagenic
+Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl,non-mutagenic
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,mutagenic
+O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C,non-mutagenic
+Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,non-mutagenic
+CC(=O)Nc1ccc(cc1)Sc1ccccc1,mutagenic
+N#CCCN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,mutagenic
+ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,non-mutagenic
+CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1,non-mutagenic
+OC(=O)C(C(C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,non-mutagenic
+COc1ccccc1N=Nc1c(O)ccc2c1cccc2,mutagenic
+O=CN(c1ccc2c(c1)cccc2)O,mutagenic
+CC(=O)c1ccco1,mutagenic
+CCCCNCC,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1-c1ccccc1-c3ccc2,mutagenic
+[O-][N+](=O)c1ccc2c(c1)ncn2C,non-mutagenic
+COc1ccccc1c1ccccc1,non-mutagenic
+CC(CC(=O)CC(C)C)C,non-mutagenic
+Brc1ccc(cc1)/C=C/C(=O)c1ccccc1,non-mutagenic
+CNP1(NC)NP(NC)(NC)NP(N1)(NC)NC,non-mutagenic
+Nc1ccc(cc1)CCc1ccccc1,mutagenic
+CCOC(=O)Nc1cccc2c1nc1-c2c[nH]cc1,non-mutagenic
+Fc1ccc2-c3c(C(c2c1)C)cccc3,mutagenic
+Nc1cccc2c1C(=O)c1cccc(c1C2=O)N,mutagenic
+CCn1c2ccc(cc2c2c1cccc2)N,mutagenic
+Cc1cccc2c1N(C)C1=Nc3c(C1C2C)cccc3,mutagenic
+OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC,mutagenic
+CCCCN(CCC(=O)OC)N=O,mutagenic
+Clc1ccc(c(c1)N)[N+](=O)[O-],mutagenic
+COCC=O,mutagenic
+Cc1scc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
+CN(N=Nc1ccc(cc1)[N+](=O)[O-])C,mutagenic
+ONc1cc(C)ccc1C,mutagenic
+c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)N3)cccc4,mutagenic
+O=NN1CN2CN(C1)CN(C2)N=O,mutagenic
+NNc1nc2c(s1)c1c(cc2)nc2c(c1O)cccc2,mutagenic
+OC(=O)[C@H](Br)Cl,mutagenic
+NC(=O)C1CO1,mutagenic
+COC(=O)C(Oc1ccc(cc1)c1ccc(cc1)Cl)(C)C,non-mutagenic
+Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N,mutagenic
+O=C1c2cc(ccc2-c2c1cc(cc2)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1,non-mutagenic
+SC[C@@H](C(=O)O)NC(=O)C,mutagenic
+CC1=Cc2nc3c(c(c2C(C1O)O)C)ccc1c3cccc1,mutagenic
+CCCCON=O,mutagenic
+ClC[C@@H]1O[C@H](CCl)O[C@@H](O1)CCl,mutagenic
+Fc1ccc2c(n1)cccc2,non-mutagenic
+N1CCN(CC1)c1ccccc1,non-mutagenic
+COC(C)(C)C,non-mutagenic
+CN(CCNS(=O)(=O)c1cccc2c1nccc2)C,non-mutagenic
+Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1,non-mutagenic
+Oc1ccccc1c1ccccc1O,non-mutagenic
+COc1cc(C=O)ccc1OC,non-mutagenic
+ClCc1ccc(cc1)CCl,non-mutagenic
+Oc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,mutagenic
+Cc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+CC(=O)OCN([N+](=O)[O-])C,mutagenic
+CC(c1c(N)ccc2-c3c(Cc12)cccc3)C,mutagenic
+Cc1cccc2-c3c(C(c12)C)cccc3,mutagenic
+[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],mutagenic
+CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC,non-mutagenic
+CCCCON(C(=O)c1ccc(cc1)OC)OC(=O)C,mutagenic
+Br[C@@H]1CC[C@H](Br)[C@H](Br)CC[C@H]([C@H](CC[C@H]1Br)Br)Br,non-mutagenic
+CN(C(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
+CN(CCCNc1c2ccccc2nc2c1c(ccc2)[N+](=O)[O-])C,mutagenic
+c1ccc2-c3ccc4c(c3C3C(c2c1)O3)cccc4,mutagenic
+CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC,mutagenic
+OC(=O)C(CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,mutagenic
+COc1cc(OC)c(c(c1)n1c(cc(=O)c(c1c1ccc(cc1)F)C)c1ccccc1)Cl,non-mutagenic
+Nc1c2cc(C)ccc2nc2c1cc(C)cc2,mutagenic
+FC(C(C(F)(F)F)F)F,non-mutagenic
+Cc1ccc(c(c1C(c1ncc(n1C)[N+](=O)[O-])O)O)C(C)(C)C,non-mutagenic
+CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C,mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,mutagenic
+CC(=O)Nc1cccc(c1C)N=Nc1cccc(c1C)NC(=O)C,non-mutagenic
+CNC(=O)NC,non-mutagenic
+CCCC[C@H](COCCC#N)CC,non-mutagenic
+OC(=O)CCCCCCCCCCCNC(=O)C1CC(N(C1(C)C)O)(C)C,non-mutagenic
+O=C1CCCc2c1cc(C)c1c2ccc2c1cccc2,mutagenic
+COc1cc(C=O)ccc1O,non-mutagenic
+CCNS(=O)(=O)c1ccc(cc1)C,non-mutagenic
+N#CCC[C@H](C#N)C,mutagenic
+Cc1c2ccc3c(c2nc2c1cccc2)cccc3,mutagenic
+O=C(C(c1ccccc1)N)NC1C(=O)N2C1SC(C2C(=O)OCc1oc(=O)oc1C)(C)C,non-mutagenic
+O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1,non-mutagenic
+CNCCCN1c2ccccc2CCc2c1cccc2,non-mutagenic
+Clc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],mutagenic
+CCOC(=O)C(=NNc1ccc(cc1)c1ccc(cc1)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,non-mutagenic
+Cc1c(C)ccc(c1C)C,non-mutagenic
+O=NN(C(C(=O)C)OC(=O)C)C,mutagenic
+[O-][N+](=O)C1=Cc2c3c1cccc3c1c(c2)cc2c(c1)cccc2,mutagenic
+O=c1cc(C)c2c(o1)c1CCCN3c1c(c2)CCC3,mutagenic
+O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,non-mutagenic
+CCCCCC(/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O)(O)C,non-mutagenic
+CC(=O)Nc1ccc(cc1)O,non-mutagenic
+[O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],mutagenic
+N#N=NCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,mutagenic
+O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2C(C)S1)C(=O)O)C,non-mutagenic
+OC(=O)Cc1cccc(c1)[N+](=O)[O-],non-mutagenic
+Cc1cc(C)c(c(c1)C)C,non-mutagenic
+CC(=O)N,non-mutagenic
+ClC/C(=C(\C(=O)O)/Cl)/C=O,mutagenic
+CC(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+ClCC(=O)Nc1snc2c1ccc(c2)Cl,mutagenic
+Clc1cc(Cl)c(c(c1Cl)[N+](=O)[O-])Cl,non-mutagenic
+CC(c1ccc(cc1)OC[C@@H]1OC1)(C)C,mutagenic
+ONc1cc2c([nH]1)cccc2,mutagenic
+Cc1cnc2c(n1)c(C)c(c1c2nc(n1C)N)C,mutagenic
+CC1CN(N=O)CC(N1C(=O)c1ccccc1)C,non-mutagenic
+Nc1ccc(cc1C)S(=O)(=O)O,non-mutagenic
+O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O,non-mutagenic
+Nc1c(C)cc(c(c1C)[N+](=O)[O-])N,non-mutagenic
+CC(O)(C)C,non-mutagenic
+CC(CC(=O)Nc1snc2c1cc(Cl)cc2)C,non-mutagenic
+O=C([C@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,mutagenic
+NCN,mutagenic
+ClCC1C(CCl)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,non-mutagenic
+CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O,non-mutagenic
+CCCCOCCOCCO,non-mutagenic
+CCCCCCCCCCCCCC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,mutagenic
+BrCC(COP(=O)(OCC(CBr)Br)O)Br,mutagenic
+OCc1ccc(o1)C=O,mutagenic
+Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)cc2,mutagenic
+CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC,non-mutagenic
+C[C@H](CN)O,mutagenic
+ClN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC,mutagenic
+ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3,mutagenic
+OC(=O)C1CSSC(C(=O)N1)(C)C,non-mutagenic
+[O-][N+](=O)c1cccc2c1oc1c2cccc1,mutagenic
+COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,mutagenic
+ClC(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,non-mutagenic
+O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,non-mutagenic
+O=Cc1ccccc1O,non-mutagenic
+OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O,mutagenic
+CCOc1cccc(c1)N,mutagenic
+CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,non-mutagenic
+Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,mutagenic
+C=CC(=O)OCC(C)(C)C,non-mutagenic
+[O-][N+](=O)c1cc2[nH]c3c(c2cc1N)cccc3,mutagenic
+O=C1c2ccccc2C(=O)c2c1ccc(c2[N+](=O)[O-])C,mutagenic
+Oc1ccc(c(c1)Cl)Cl,non-mutagenic
+O(Cc1ccccc1)Cc1ccccc1,non-mutagenic
+Cc1ccc(cc1)CC[C@@H]1OC1,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2c2ccc3c(c2cc1)cccc3,mutagenic
+O=C1OC(=O)c2c1cc(cc2)C(=O)O,non-mutagenic
+C[n+]1c2ccccc2c(c2c1cccc2)N,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2[N+](=O)[O-])cccc3,mutagenic
+Cc1ccc(cc1)S(=O)(=O)OCc1ccc(cc1)[N+](=O)[O-],mutagenic
+O=C(c1ccccc1)/C=C/c1ccc(cc1)Oc1ccccc1,non-mutagenic
+COc1ccc(cc1N)C,mutagenic
+CCCCC=C,non-mutagenic
+CC(=O)Nc1ccc(cc1)/C=C\c1ccccc1,mutagenic
+FC(C(Cl)(Cl)F)(Cl)Cl,mutagenic
+CC/C=C/CC/C=C/C=O,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2cccn1,non-mutagenic
+CCCC[C@H](COC[C@H]1CO1)CC,mutagenic
+Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O,non-mutagenic
+CCN(c1ccccc1)Cc1ccccc1,non-mutagenic
+COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,non-mutagenic
+CCCCN(C[C@H](C1=CC(=[N+]=[N-])C(=O)C=C1)O)N=O,mutagenic
+Oc1c(O)cccc1O,mutagenic
+COS(=O)(=O)OC,mutagenic
+CN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,mutagenic
+NN(c1ccccc1)c1ccccc1,non-mutagenic
+CCN=[N+](C)[O-],non-mutagenic
+[O-][N+](=O)c1ccc2-c3cc4CCc5c(-c4cc3CCc2c1)cccc5,mutagenic
+OOC([C@@H]1CC[C@H](CC1)C)(C)C,mutagenic
+OC(=O)/C=C/C=C/C(=O)O,non-mutagenic
+O=C1Cc2cc3ccc(cc3cc2C(C1O)O)[N+](=O)[O-],non-mutagenic
+CC(CCON=O)C,mutagenic
+CCNC(=O)CCC(C(=O)O)N,non-mutagenic
+CCCCC/C=C\C=C/C=O,non-mutagenic
+CCCN(C(=O)N)N=O,mutagenic
+CCCCCCCC/C=C\CCCCCCCC(=O)OC,non-mutagenic
+Fc1ccc(c(c1)F)N,mutagenic
+[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F,non-mutagenic
+OC(COc1cccc2c1C=CC2)CNC(C)C,non-mutagenic
+c1ccc2c(c1)c1ccc3c(c1cc2)nccc3,mutagenic
+ClCC(=O)N(c1snc2c1cccc2)C,non-mutagenic
+CCCCCCCCS(=O)[C@@H](Cc1ccc2c(c1)OCO2)C,non-mutagenic
+CCCCC(=C)C=O,mutagenic
+Nc1ccc(cc1)Sc1ccc(cc1)N,mutagenic
+COc1ccc(c(c1)OC)N,mutagenic
+CC(=O)N(C)C,non-mutagenic
+COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](Cl)[C@H](C(=O)c1c(=O)o2)Cl)C=CO3,mutagenic
+OC1C(O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],mutagenic
+OC(=O)C1OC(Oc2cccc3c2cc2ccc4c5c2c3ccc5ccc4)C(C(C1O)O)O,non-mutagenic
+CCN(CCOc1ccc2-c3c(C(=O)c2c1)cc(cc3)OCCN(CC)CC)CC,mutagenic
+O1CCOCCOCCOCCOCCOCC1,non-mutagenic
+CCOC(=O)C[C@H](C(=O)OCC)SP(=O)(OC)OC,non-mutagenic
+O=C1C(c2ccc3c(n2)cccc3)C(=O)c2c1cccc2,mutagenic
+CC(=O)O,non-mutagenic
+Cc1ccc(cc1N)N=Nc1ccc(c(c1)N)C,mutagenic
+ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,non-mutagenic
+CCN(CC)CC,non-mutagenic
+BrCc1cccc2-c3c4c(-c12)cccc4ccc3,mutagenic
+N#N=NCC(Cn1cnc2c1nc(N)nc2N)O,mutagenic
+O=C=NC1CCCCC1,non-mutagenic
+C=CC(=O)OCCCCCCOC(=O)C=C,non-mutagenic
+O=c1n(CC2CO2)sc2c1ccc(c2)OCC1CO1,mutagenic
+CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl,non-mutagenic
+O=Cc1ccc(cc1)O,non-mutagenic
+CCCSSCC=C,non-mutagenic
+OC(C(Cl)(Cl)Cl)Nc1snc2c1cccc2,non-mutagenic
+NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C,mutagenic
+Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br,non-mutagenic
+Clc1cc(N)c(c(c1)S(=O)(=O)O)O,non-mutagenic
+c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,non-mutagenic
+C1CCCC1,non-mutagenic
+ClC(C(Cl)(Cl)Cl)Cl,non-mutagenic
+ONc1ccc(cc1C)C,mutagenic
+CSSC,non-mutagenic
+COc1cccc2c1nc1occc1c2OC,mutagenic
+Cc1c(C)cccc1C,mutagenic
+Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,non-mutagenic
+N[C@@H](C(=O)O)Cc1ccc(cc1)F,non-mutagenic
+NC(C(=O)O)CSC(C(Br)Br)(F)F,mutagenic
+Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O,non-mutagenic
+OC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2I)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2,mutagenic
+COc1nncc2c1nccc2,non-mutagenic
+Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,mutagenic
+COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,mutagenic
+N#N=NCC(Cn1cnc2c1ncnc2SC)O,mutagenic
+COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC,non-mutagenic
+BrCCC(=O)N1CCN(CC1)C(=O)CCBr,mutagenic
+Clc1ccc(cc1)c1nc2c(o1)cccc2,non-mutagenic
+OC1CCCCC1,non-mutagenic
+N#N=Nc1ccc(c(c1)[N+](=O)[O-])F,mutagenic
+[O-][N+](=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O,mutagenic
+CCCCN(CC)CC,non-mutagenic
+CC(COC(=O)C(=C)C)C,non-mutagenic
+Clc1ccc(c(c1)Cl)C(Cl)(Cl)Cl,mutagenic
+Oc1cc2c3c4c1cccc4ccc3cc1c2cccc1,mutagenic
+O[C@H]1C=Cc2c([C@@H]1O)c1cc3c(nc1cc2)ccc1c3cccc1,mutagenic
+O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O,mutagenic
+[O-][N+](=O)c1ccccc1Nc1ccccc1,non-mutagenic
+Clc1ccc(c(c1)Cl)O,non-mutagenic
+C[C@@H]1CN(N=O)[C@H](CN1N=O)C,mutagenic
+Clc1ccc(cc1)C(=O)Cl,non-mutagenic
+O=C(c1ccccc1O)OCc1ccccc1,non-mutagenic
+OS(=O)(=O)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O,non-mutagenic
+ClC(=O)CCc1ccccc1,mutagenic
+Nc1ccc2c(c1)nc1c(c2N)cccc1,mutagenic
+NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,non-mutagenic
+CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)cccc1,mutagenic
+FC(C(F)(F)F)C(F)(F)F,non-mutagenic
+ClCC(CBr)(Br)C,non-mutagenic
+Nc1ccc(cc1)N=Nc1ccc(cc1)N,mutagenic
+O=C(Nc1ccccc1)CC(=O)C,non-mutagenic
+c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,mutagenic
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1F,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-],mutagenic
+Brc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+ClC/C=C/CCl,mutagenic
+ONc1ccc2-c3c(Cc2c1)cccc3,mutagenic
+Cc1ccccc1Br,non-mutagenic
+OCCN=N#N,mutagenic
+Nc1ccc(cc1)N,mutagenic
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1C(=O)C)O,non-mutagenic
+[O-][N+](=O)c1cc(ccc1O)c1ccccc1,non-mutagenic
+O=NN(Cc1ccc(cc1)[N+](=O)[O-])C,mutagenic
+O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N,mutagenic
+Clc1c(O)cccc1Cl,non-mutagenic
+[O-][N+](=O)c1ccccc1C(=O)Cl,mutagenic
+CCNC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O,non-mutagenic
+Nc1sc2c(n1)c(Cl)ccc2,non-mutagenic
+CC(c1cc(N)c(cc1N)[N+](=O)[O-])C,mutagenic
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl,mutagenic
+CCn1c(N)nc2c1ccc1c2ncc(n1)C,mutagenic
+[O-][N+](=O)NC(=N)N(N=O)CCCCCC,mutagenic
+Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+CC(C(C)(C)C)OP(=O)(Cl)C,non-mutagenic
+O=C1C=CC(=O)C(=C1)C(C)(C)C,mutagenic
+CCCCON(C(=O)c1ccc(cc1)Br)OC(=O)C,mutagenic
+Cc1cccc2c1-c1ccccc1C2C,mutagenic
+O=C1C=Cc2c(C1=O)ccc1c2c(C)cc2c1cccc2,mutagenic
+OCCN(CCO)C,non-mutagenic
+C/C=C\C=C/C(=O)O,non-mutagenic
+C[C@@H]1CCc2c1ccc1c2ccc2c1cccc2,mutagenic
+Sc1nc2c([nH]1)cccc2,non-mutagenic
+Ic1ccc(cc1)N=N/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/c1ccccc1,non-mutagenic
+[O-][n+]1cccc2c1C1OC1C=C2,non-mutagenic
+ON1c2ccccc2/C(=N\c2ccccc2)/C1(c1ccccc1)c1ccccc1,non-mutagenic
+OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cc(cc2)C,mutagenic
+OC(=O)CCN[N+](C)(C)C,non-mutagenic
+[O-][N+](=O)C1=Cc2c3c(O1)cccc3ccc2,mutagenic
+BrCCC(Br)Br,mutagenic
+CC1=CC(=O)C(=CC1=O)C,non-mutagenic
+O[C@H]1C(OC[C@H]([C@@H]1O)O)Nc1ccc(cc1)C,mutagenic
+BrCCOC(=O)CC(C(=O)OCCBr)O,mutagenic
+CC(=O)OCc1c2ccccc2c(c2c1c1ccccc1cc2)C,mutagenic
+CCSC(=O)Cl,non-mutagenic
+CCN(c1ccccc1)CC,non-mutagenic
+O=C1c2ccccc2C(=O)C1(O)O,non-mutagenic
+CCCCN(C(=O)N)N=O,mutagenic
+CN1CCC(=CC1)c1ccccc1,non-mutagenic
+ClCCN(c1ccc2c(c1)oc(c2)[N+](=O)[O-])CCCl,mutagenic
+Cc1ccc(c(c1)C)/N=C/N=C/N(c1ccc(cc1C)C)C,non-mutagenic
+COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,mutagenic
+COc1cc(ccc1N=N[C@@H](C(=O)Nc1ccccc1OC)C(=O)C)[N+](=O)[O-],non-mutagenic
+OC1C=Cc2c(C1O)cc1c(c2)ccc(c1)[N+](=O)[O-],mutagenic
+O=NN(CC(=O)C)COC(=O)C,mutagenic
+COc1ccc(cc1)/C(=C\C(=O)O)/Br,mutagenic
+ClC[C@H](O[C@@H](CCl)C)C,mutagenic
+Cc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+COC(=O)c1ccc(cc1)C,non-mutagenic
+CC(=O)OCc1ccco1,mutagenic
+CC(c1cccc(c1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C,non-mutagenic
+CNS(=O)(=O)c1ccc(cc1)N,non-mutagenic
+Cc1c2cccc(c2nc2c1ccc1c2cccc1)C,mutagenic
+CCc1ccccc1N,non-mutagenic
+C1=COc2c(C=C1)c1cc3ccccc3cc1c1c2cccc1,mutagenic
+C1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+[O-][N+](=O)c1ccc(cc1)N=Nc1ccccc1,mutagenic
+C=CC(=C)CCC=C(C)C,non-mutagenic
+Cc1cc(cc(c1)C)[N+](=O)[O-],mutagenic
+Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O,mutagenic
+CCCOC(=O)c1cc(O)c(c(c1)O)O,non-mutagenic
+ClCCN(c1ccc2c(c1)cccc2)CCCl,mutagenic
+OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O,mutagenic
+O=C=Nc1ccc(c(c1)N=C=O)C,mutagenic
+ClC(=C)C#N,non-mutagenic
+COc1ccc2c(c1)[nH]c1c2CCN=C1C,non-mutagenic
+COc1cccc(c1)/C=C/c1ccc(cc1)N,mutagenic
+OCCN(N=O)CC,mutagenic
+Clc1ccc2c(c1)nc(n2C)N,mutagenic
+OC(=O)c1cccc(c1C)[N+](=O)[O-],mutagenic
+ClCCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,mutagenic
+OCC1OC(CC1O)n1cnc2c1nc(O)nc2N,non-mutagenic
+Oc1ncnc2c1cccc2,non-mutagenic
+O=CC(=C(Cl)Cl)C(Cl)Cl,mutagenic
+CC(=O)OCc1ccc2c(c1)OCO2,non-mutagenic
+ClC(/C(=C(/C(=O)O)\Cl)/C(=O)O)Cl,mutagenic
+OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,mutagenic
+Nc1ccc2c(c1)cns2,mutagenic
+[O-][N+](=O)c1ccc(cc1)c1nc2-c(c([nH]1)N)ncn2,mutagenic
+Sc1nc2c(s1)cccc2,non-mutagenic
+N#CCC[C@](C#N)(CBr)Br,non-mutagenic
+COc1ccc(cc1)N=[N+](c1ccc(cc1)OC)[O-],mutagenic
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,mutagenic
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,non-mutagenic
+CCOc1ccc(cc1)[N+](=O)[O-],mutagenic
+NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1,non-mutagenic
+Clc1cc(N)c(cc1c1cc(Cl)c(cc1Cl)N)Cl,mutagenic
+ClCCN(C(=O)NC1CCCCC1)N=O,mutagenic
+Cc1ccccc1N=Nc1ccc(cc1)N(C)C,non-mutagenic
+[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)ccc(c1)[N+](=O)[O-],mutagenic
+O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,mutagenic
+Nc1ccc(c(c1)Cl)c1ccc(cc1Cl)N,mutagenic
+OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(=C)C1)O)C,mutagenic
+O=C1C=CC(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)C=CC1=O,non-mutagenic
+CCCC[C@@H](C(=O)O)CC,non-mutagenic
+Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C,non-mutagenic
+CCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC,non-mutagenic
+COC(=O)c1ccc(cc1)C=O,non-mutagenic
+CC(C1C(=O)N2C1SC(=C2C(=O)O)C1CCCO1)O,non-mutagenic
+ClC1=CC(=O)C(C1=O)(Cl)Cl,mutagenic
+O=CC1C(=CCC2C1(C)CCC1C2(C)CCCC1(C)C)C=O,non-mutagenic
+N#N=Nc1nc2c(n1C)cccc2,mutagenic
+CN(CCN(c1ccccn1)Cc1ccc(cc1)O)C,non-mutagenic
+CC1OC(=O)c2c(C1)ccc(c2O)C(=O)NC(C(=O)O)Cc1ccccc1,non-mutagenic
+OC(=O)C(CC(=O)O)(CC(=O)O)O,non-mutagenic
+O=CNc1scc(n1)c1scc(c1)[N+](=O)[O-],mutagenic
+CCC(=O)/C=C/C1C(=CCCC1(C)C)C,non-mutagenic
+c1ccc(cc1)NNc1ccccc1,mutagenic
+CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1,non-mutagenic
+CCCN(CCC)CCC,non-mutagenic
+O=C1NC(=O)C(=C(Cl)Cl)C1,mutagenic
+NC(C(=O)O)C(C)C,non-mutagenic
+CCCCCC(=O)OCC=C,non-mutagenic
+Nc1cccc(c1)C(F)(F)F,non-mutagenic
+COc1cc(ccc1NC(=O)C)[N+](=O)[O-],mutagenic
+CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2CC2([C@H]3[C@]1(C)CC[C@@H](C3)Br)S(=O)(=O)CCS2(=O)=O)C)C,mutagenic
+CNS(=O)(=O)c1ccc(cc1)NC(=O)C,non-mutagenic
+OC[C@H]1O[C@@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1CCCCc1c1c3c(cc2)ccc1,mutagenic
+O=NN(c1ccncc1)C,non-mutagenic
+COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC,non-mutagenic
+CNC(=O)O/N=C\C(SC)(C)C,non-mutagenic
+CC(=O)Nc1snc2c1cccc2,mutagenic
+C=CCN(C1c2ccccc2-c2c(C1N1C3C1c1ccccc1-c1c3cccc1)cccc2)CC=C,non-mutagenic
+[O-][N+](=O)c1oc(c(c1Cl)Cl)C(=O)C,mutagenic
+OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCc2nc[nH]c2)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(CC(=O)N)NCC(C(=O)N)N)c2nc[nH]c2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,mutagenic
+Fc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+ClC/C(=C(\C(=O)O)/Cl)/C(=O)O,non-mutagenic
+CCCNc1snc2c1cccc2,non-mutagenic
+N#Cc1ccc2c(c1)nc(n2C)N,mutagenic
+O=C(C1OC1)NCc1ccccc1,mutagenic
+[O-][N+](=O)c1cncn1C,mutagenic
+O=S1(=O)OCCCO1,mutagenic
+OC(=O)Cc1ccc(cc1)Cl,non-mutagenic
+Oc1cccc(c1)N(C)C,mutagenic
+Nc1c2ccccc2cc2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl,mutagenic
+CCc1cccc(c1N)CC,mutagenic
+[O-][N+](=O)c1cc2ccccc2cc1C,non-mutagenic
+CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)[N+](=O)[O-],mutagenic
+OCC1(O)CCC23CC1CC2CCC1C3(C)CCC(C1(C)CO)O,non-mutagenic
+CCC(=O)NCc1ccccc1,non-mutagenic
+ClC[C@H](Cl)C,mutagenic
+OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,non-mutagenic
+O=C1C=CC(=O)C1(Cl)Cl,mutagenic
+CNC(=O)N(C(=O)NC)O,non-mutagenic
+BrCC#N,non-mutagenic
+[O-][N+](=O)c1ccc(s1)c1nc(N2CCOCC2)c2c(n1)cccc2,mutagenic
+C/C=N\O,mutagenic
+Fc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+O(CC1OC1)CCOCC1OC1,mutagenic
+Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccccc1)S(=O)(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)Nc1ccccc1,non-mutagenic
+O=C1C=Cc2c(C1=O)ccc1c2ccc2c1cccc2,non-mutagenic
+CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)c1ccccc1,mutagenic
+NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O,non-mutagenic
+OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O,mutagenic
+CCC(=O)C(=O)CC,mutagenic
+ClCCSCCCl,mutagenic
+N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,mutagenic
+CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC,non-mutagenic
+CCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)/C=C/c1cccc(c1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/c1ccc(cc1)C(=O)O,mutagenic
+Oc1cc2ccccc2c(c1)O,mutagenic
+O=C/C(=C\c1ccccc1)/C,non-mutagenic
+Oc1ccc2c(c1)c1c(cc2)c(C)cc2c1nc([nH]2)C,mutagenic
+Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O,mutagenic
+COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,non-mutagenic
+COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2,non-mutagenic
+OC(=O)/C(=C(/C(=O)O)\C)/Cl,non-mutagenic
+Clc1ccc(c(c1)C)O,non-mutagenic
+CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCCC2)C)C,non-mutagenic
+Fc1ccccc1C(=O)c1c(C)nn(c1N)C,mutagenic
+C1C/C=C/CCC2C(CC/C=C\1)O2,non-mutagenic
+[O-][n+]1cnc2c(c1N)[nH]cn2,mutagenic
+CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,non-mutagenic
+COc1ccc2c(c1)c1cc(OC)ccc1c1c2c2ccc(cc2c2c1ccc(c2)OC)OC,mutagenic
+Clc1ccc(c(c1)Cl)N,mutagenic
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,non-mutagenic
+CC(=C)C#N,non-mutagenic
+CN,non-mutagenic
+NCCc1c[nH]c2c1cccc2,non-mutagenic
+CC1=Nc2c(C1(C)C)cccc2,non-mutagenic
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1,mutagenic
+BrC/C=C\CBr,mutagenic
+CCCCN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+Clc1ccc2c(c1)nsc2N,mutagenic
+CO/N=C(/c1nsc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)C[n+]1ccn2c1cccn2,non-mutagenic
+C[C@@H](ON=O)CC,mutagenic
+CC(C(=O)Nc1ccccc1)C,non-mutagenic
+[O-][N+](=O)c1c(C)cc(c2c1nsn2)C,mutagenic
+Clc1ccc(c(c1)N)Cl,non-mutagenic
+[O-][N+](=O)c1ccccc1/C=C/c1ccccn1,mutagenic
+Oc1ccc2c(c1)c1c(cc2)ccc2c1nc(n2C)C,mutagenic
+CCOc1ccccc1OCC1CNCCO1,non-mutagenic
+CCC/C=C/C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C13C2(C1)C(=O)OC3O,mutagenic
+COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[C@@H](c1c(=O)o2)O)C=CO3,mutagenic
+c1ccc2c(c1)Cc1c(C2)c2ccccc2c2c1cccc2,mutagenic
+OCC12COC(N2C(OC1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],mutagenic
+CCN([N+](=O)[O-])CCO[N+](=O)[O-],mutagenic
+OC(=O)CC[C@@H](C(=O)O)NC(=O)c1cc(Cl)c(c(c1)Cl)N(Cc1cnc2c(n1)c(N)nc(n2)N)C,non-mutagenic
+Nc1cc(cc(c1O)Cl)[N+](=O)[O-],mutagenic
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O,mutagenic
+Cc1cccc2c1cc1ccc3c(c1c2)cccc3,mutagenic
+Cc1cc2CCCc2c2c1c1ccccc1cc2,non-mutagenic
+CON(C(=O)Nc1ccc(cc1)Br)C,non-mutagenic
+OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)Cl)N,mutagenic
+Cn1c2ccc3c(c2c2c1ccc1c2cccc1)cccc3,mutagenic
+Clc1cnc2c(c1)cccc2,non-mutagenic
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,mutagenic
+C1CCC2C(C1)CC1(CC2)CO1,non-mutagenic
+Oc1ccc(cc1)C1Oc2c3C1C(=O)N1CCCCNCCCNC(c(c3)cc2)CC(=O)NCCC1,mutagenic
+Oc1nnc(c(n1)O)C,non-mutagenic
+Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2,non-mutagenic
+OCC(C(C(C(C=O)O)O)O)O,non-mutagenic
+Oc1cc2ccccc2c2c1cccc2,mutagenic
+NCC1(C)CC(N)CC(C1)(C)C,non-mutagenic
+OC(=O)CCCCCCCCC(=O)O,non-mutagenic
+Nc1ccc(c(c1)N)O,mutagenic
+O=NN(C(C(=O)O)C(=O)O)CC1(O)CCC(C(C1O)O)O,non-mutagenic
+OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1,non-mutagenic
+CN(CCNC(=O)c1ccc2c(c1)c(N)c1c(n2)cccc1)C,non-mutagenic
+Cc1ccc2c(c1)nc([nH]2)N,mutagenic
+Oc1ncc(cc1N)c1ccncc1,non-mutagenic
+ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1C=C2)(Cl)Cl)Cl,non-mutagenic
+[O-][N+](=O)OCCN([N+](=O)[O-])C,mutagenic
+BrCc1c2ccccc2c(c2c1c1ccccc1cc2)C,mutagenic
+Cc1ccc(c2c1ccc1c2cccc1)C,mutagenic
+C1CCc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,mutagenic
+CC(=O)[C@H](C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=N[C@@H](C(=O)Nc1ccccc1)C(=O)C,non-mutagenic
+CNC(=O)N(c1nc2c(s1)cccc2)C,non-mutagenic
+COC1=CC=CC=CC1,mutagenic
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,non-mutagenic
+CC(c1ccccc1)CN=N#N,mutagenic
+ClCCN(P(=O)(O)N)CCCl,mutagenic
+O=C1Nc2c3c1cc1OCOc1c3c1c(c2)cccc1,mutagenic
+CN(CCCNc1c2ccccc2nc2c1ccc(c2)[N+](=O)[O-])C,mutagenic
+CCc1cccc2c1[nH]c1c2CCOC1(C)CC,non-mutagenic
+O=Cc1ccccc1C,non-mutagenic
+Oc1ccc2c(c1)oc(=O)cc2C,non-mutagenic
+CS(=O)(=O)C,non-mutagenic
+O=NN(C(=O)Oc1cccc2c1cccc2)C,mutagenic
+O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-],mutagenic
+CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2,mutagenic
+Oc1ccc(cc1)c1ccc(cc1C)N,mutagenic
+Clc1ccc(cc1)COC(=O)c1cccc2c1nccc2,non-mutagenic
+ClCc1c2ccccc2c(c2c1cccc2)C,mutagenic
+OC(=O)[C@]1(C)CCC[C@@]2(C1CC[C@]13C2CC[C@@](C3)(C(=O)C1)C)C,non-mutagenic
+c1ccc2-c3c4c(-c2c1)c1ccccc1cc4c1c(c3)cccc1,mutagenic
+CC(=O)Nc1cccc(c1C)N=[N+](c1cccc(c1C)NC(=O)C)[O-],non-mutagenic
+Cc1ccc(cc1)/C=C/c1ccc(cc1)N,mutagenic
+[O-][N+](=O)c1ccc(c(c1)C)[N+](=O)[O-],mutagenic
+Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)nc1c(n2)ccc(c1)[N+](=O)[O-],mutagenic
+ClC#N,non-mutagenic
+c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3,non-mutagenic
+ClCSP(=S)(OCC(C)C)OCC(C)C,non-mutagenic
+[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+CN(P(=O)(N(C)C)N(C)C)C,non-mutagenic
+OC1C=Cc2c(C1O)c1ccc3c4c1c(c2)ccc4ccc3[N+](=O)[O-],mutagenic
+Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,mutagenic
+CC(=O)/C=C/c1ccco1,non-mutagenic
+CNC(=S)N(C)C,non-mutagenic
+Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2nc2cc(C)ccc2c1C,mutagenic
+O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1,non-mutagenic
+O=C(C1OC1c1ccccc1)c1ccc(cc1)c1ccccc1,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C,mutagenic
+OCC1OC(C(C1O)O)n1cnc2c1nc(O)nc2N,non-mutagenic
+Cc1ccc2c(c1)nccc2,mutagenic
+OC(=O)Cc1ccc(cc1)[N+](=O)[O-],mutagenic
+OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1,non-mutagenic
+CC(=O)Nc1ccc(cc1)/C=N/n1nnc2-c(c1O)ncc2,mutagenic
+O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)N)CNC(C)(C)C,mutagenic
+O=NN(C1OCC(C(C1O)O)O)c1ccc(cc1)C(=O)O,mutagenic
+CCOP(=O)(Oc1cc(C)ccc1[N+](=O)[O-])NC(CC)C,non-mutagenic
+NCCc1cc(O)c(cc1O)O,mutagenic
+OC(=O)COc1ccccc1,non-mutagenic
+CC(=O)OCC=C,mutagenic
+[O-][N+](=O)c1ccccc1Br,mutagenic
+CCSC(=O)N1CCCCCC1,non-mutagenic
+COC(=C1C(=NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C)C)O,non-mutagenic
+OCC1OC(CC1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],mutagenic
+ClCc1ccc(cc1)C#N,non-mutagenic
+ClCCOP(OCCCl)OCCCl,mutagenic
+CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C,mutagenic
+Oc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,mutagenic
+Oc1c2cc(N)c(cc2cc(c1N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+CCS(=O)CCSP(=O)(OC)OC,mutagenic
+COP(=S)(SCC(=O)N(C=O)C)OC,non-mutagenic
+Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)C(=O)O)C,mutagenic
+OC1C=Cc2c(C1O)cc1c(c2)cc(cc1)[N+](=O)[O-],mutagenic
+COP(=S)(Oc1ccc(c(c1)C)N)OC,mutagenic
+[O-][N+](=O)[CH-]C,non-mutagenic
+O=C(OC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+COc1ccc(cc1)C=O,non-mutagenic
+c1cc2ccc3c4c2c(n1)ccc4ccc3,mutagenic
+Cl/C=C(/c1cc(Cl)c(cc1Cl)Cl)\OP(=O)(OC)OC,non-mutagenic
+Cc1cnc2c(c1)cccc2,mutagenic
+COc1cc(N=Nc2ccccc2)ccc1N,mutagenic
+[O-][N+](=O)c1c(C)ccc2c1cccc2,mutagenic
+OCC([N+](=O)[O-])(CO)Br,non-mutagenic
+OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+CCc1ccccc1O,non-mutagenic
+OCC(=O)Nc1c(CC)cccc1CC,mutagenic
+c1ccc2c(c1)c(OCC1CO1)ns2,mutagenic
+CSCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCN=C(N)N)[C@H](CC)C)C)CCC(=O)N)CO)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCN=C(N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCN=C(N)N)CCCN=C(N)N)CO)CO,non-mutagenic
+C1CCO1,mutagenic
+CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COC(=O)c1ccco1)CC,mutagenic
+ClCC(=C)Cl,mutagenic
+COCC1CN(C)C2C(=C1)c1cccc3c1c(C2)cn3C,mutagenic
+CN(CC[C@@H](N(C)C)C)C,non-mutagenic
+O=C(Nc1cc(Cl)cc(c1)Cl)CCC(=O)O,non-mutagenic
+CN(/C=N/c1ccc(cc1C)Cl)C,non-mutagenic
+O=Nc1cccc(c1C)[N+](=O)[O-],non-mutagenic
+[O-][N+](=O)c1cc(ccc1N)c1ccc(c(c1)[N+](=O)[O-])N,mutagenic
+COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O,mutagenic
+Nc1[nH]nc(n1)N,non-mutagenic
+Nc1ccc2c(c1)nc1c(c2)cccc1,mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2,mutagenic
+Oc1n(/N=C/c2ccc(cc2)c2ccccc2)nnc2-c1nc1c2cccc1,non-mutagenic
+CCCCCCCCCC,non-mutagenic
+CN(CCCNc1c2ccccc2nc2c1cc(cc2)[N+](=O)[O-])C,mutagenic
+NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,mutagenic
+O=C1CN(CCN2CC(=O)N(C(=O)C2)CN2CCOCC2)CC(=O)N1CN1CCOCC1,mutagenic
+BrC1C(Cl)C(Br)C(C(C1Br)Br)Br,non-mutagenic
+NCCNCCNCCNCCNCCN,mutagenic
+O=C1CCCCCO1,non-mutagenic
+Oc1cccc(c1)Cl,non-mutagenic
+Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3,mutagenic
+O=Nc1cc2OCOc2cc1O,mutagenic
+NC(=S)Nc1ccccc1,non-mutagenic
+NCc1cccc(c1)CN,non-mutagenic
+NCc1ccc(cc1)CN,non-mutagenic
+CCCCC/C(=C/c1ccccc1)/C=O,non-mutagenic
+OCCN(CC(=O)O)N=O,mutagenic
+Fc1cccc2c1ccc1-c3c4c(-c21)cccc4ccc3,mutagenic
+CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C,non-mutagenic
+OCCNC(=O)CSc1nc(Cl)cc(n1)Nc1c(C)cccc1C,non-mutagenic
+C=CCc1ccc(c(c1)O)O,mutagenic
+ClCC(=O)OC(C)C,non-mutagenic
+Clc1ccc2c(c1)nc([nH]2)C,mutagenic
+Oc1ccccc1,non-mutagenic
+CC[C@H]([N+](=O)[O-])[C@H](O)C,non-mutagenic
+OCC(CBr)(CBr)CO,mutagenic
+Nc1nc2c(s1)cc(cc2)[N+](=O)[O-],mutagenic
+CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],mutagenic
+NCC(C(=O)NC1CC(N)C(C(C1OC1CCC(C(C1O)NC)(C)O)O)OC1CC(CN)C(C(C1O)O)O)O,non-mutagenic
+[O-][N+](=O)c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C,mutagenic
+OCc1ccc(cc1)C#N,non-mutagenic
+CCc1ccc(nc1)C,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)/C=N/c1snc2c1cccc2,mutagenic
+[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-],mutagenic
+COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O,non-mutagenic
+[O-][N+](=O)/C=C/c1ccccc1,mutagenic
+CC(=C)[C@@H]1CC=C(C(=O)C1)C,non-mutagenic
+CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O,non-mutagenic
+OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,mutagenic
+Fc1cnc2c(c1)ccc1c2cccc1,non-mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC,mutagenic
+CC(=O)Nc1nc2c(n1C)c(C)cc1c2cccn1,mutagenic
+ClCC(CCl)O,mutagenic
+NC1CCN(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,mutagenic
+CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,non-mutagenic
+CCCC(=O)Cl,mutagenic
+COc1c2N(C)C3C(c2cc(c1OC)Cl)(O)C(C12N3C(=O)C(C)(SS1)N(C2=O)C)O,non-mutagenic
+CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC,non-mutagenic
+Nc1nnc(s1)S,non-mutagenic
+[O-][N+](=O)c1ccc(cc1C(C)(C)C)c1ccccc1,non-mutagenic
+Nc1c(C)n(n(c1=O)c1ccccc1)C,non-mutagenic
+OC(C(Cl)(Cl)Cl)O,mutagenic
+COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2,non-mutagenic
+O=NN(CC(=O)C)CC(=O)C,mutagenic
+[O-][N+](=O)c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+ClCC(=O)Nc1snc2c1cc(Cl)cc2,mutagenic
+Cn1ccnc1S,non-mutagenic
+OCCc1c[nH]c2c1ccc(c2)[N+](=O)[O-],mutagenic
+OCC#CCO,non-mutagenic
+OC(=O)CCc1ccccc1,non-mutagenic
+O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C,non-mutagenic
+CN(N=O)CC,mutagenic
+CC(COC(=O)CCCCC(=O)OCC(C)C)C,non-mutagenic
+Oc1nc(O)nc(c1)C(=O)O,non-mutagenic
+C(COC[C@@H]1OC1)CCOC[C@@H]1OC1,mutagenic
+COc1nsc2c1cc(OCC1CO1)cc2,mutagenic
+CCN=[N+](CC)[O-],non-mutagenic
+CCCC(=O)Nc1snc2c1cc(Cl)cc2,non-mutagenic
+Clc1cccc(c1)C(F)(F)F,non-mutagenic
+Nc1cc(C(C)C)c(c(c1)[N+](=O)[O-])N,non-mutagenic
+ClC(=O)c1cccc(c1)[N+](=O)[O-],mutagenic
+C=CCc1cc(OC)c2c(c1)OCO2,non-mutagenic
+Nc1ccccc1SCSc1ccccc1N,mutagenic
+O=NN(c1ccccn1)C,mutagenic
+Nc1ccc2c(-c3ccccc3C2)c1,mutagenic
+NCCCNCCCCN(N(N=O)O)CCCN,mutagenic
+[O-][N+](=O)c1ccc(cc1)/C=C/c1ccccc1,mutagenic
+ClC=C(C)C,mutagenic
+CC(=O)OCc1ccccc1N=Nc1ccc(cc1)N(C)C,mutagenic
+CCOCOCC,non-mutagenic
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3N4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O,non-mutagenic
+C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,non-mutagenic
+c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1,non-mutagenic
+CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,non-mutagenic
+CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C,mutagenic
+OCCN(C(C)(C)C)CCO,non-mutagenic
+BrCC1=C(Br)C(=O)OC1O,mutagenic
+COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C,non-mutagenic
+CCc1c2ccc3c(c2cc2c1cccc2)C1OC1C(C3O)O,mutagenic
+CCC1(C(=O)NCNC1=O)c1ccccc1,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c([n+]1[O-])cccc2,mutagenic
+OC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)Cn1ccnn1,non-mutagenic
+O=NN1CCC[C@@H](C1)C,mutagenic
+CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N,non-mutagenic
+CCOC(C)(C)C,non-mutagenic
+OCCN(c1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-])CCO,mutagenic
+ClC(=O)Cc1ccccc1,mutagenic
+CCC1(OCCc2c1[nH]c1c2cccc1C(O)C)CC(=O)O,non-mutagenic
+BrCC(=O)c1ccccc1,non-mutagenic
+Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-],mutagenic
+ONc1ccccc1C,mutagenic
+COc1cc(/C=C/C(=O)O)ccc1O,non-mutagenic
+O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C,non-mutagenic
+Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1,mutagenic
+O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1,mutagenic
+C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O,non-mutagenic
+CCC(C)(C)C,non-mutagenic
+c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1,mutagenic
+[O-][N+](=O)c1cc2c(cccc2c2c1cccc2[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OC[C@H](CN(C[C@H](O)C)N=O)O,mutagenic
+CC(COC(=O)c1ccccc1N)C,non-mutagenic
+COc1cccc(c1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2c(C)c(C)c2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],mutagenic
+COC(=O)C(Cc1ccc(cc1)Cl)N,non-mutagenic
+c1ccc2-c3c([C@@H]4[C@H](c2c1)N4)c1ccccc1c1c3cccc1,mutagenic
+OCc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cccc1,non-mutagenic
+Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C,mutagenic
+COc1ccc2c(c1)ccc(c2)CCC(=O)C,non-mutagenic
+CC(COS(=O)(=O)C)C,mutagenic
+[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O,mutagenic
+CC(=O)N[C@H](C(=O)O)CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl,mutagenic
+Cc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CN([N+](=O)[O-])C,mutagenic
+Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2ccc2c1cc(cc2)O,mutagenic
+CCCCN(CC(OCc1ccccc1)CO)N=O,mutagenic
+Cc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2,mutagenic
+OC1=C(O)C(=O)C1=O,non-mutagenic
+ClCCN(c1ccc(cc1)CCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)N2)CCCl,mutagenic
+CC(=[N+]([O-])[O-])C,mutagenic
+Cc1ccc(cc1)S(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,mutagenic
+ONc1cc[n+](c2c1cccc2)[O-],mutagenic
+CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1c(cc2)cccc1[N+](=O)[O-],mutagenic
+CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,non-mutagenic
+[O-][N+](=O)c1cccc2c1nsc2C(C(=O)OCC)C#N,mutagenic
+OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(=O)O,non-mutagenic
+ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC,mutagenic
+N#Cc1c(Cl)cccc1Cl,non-mutagenic
+[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3,mutagenic
+O=NN1CCC[C@@H](C1)Cl,mutagenic
+Cn1c(N)nc2c1cc1ccccc1c2,mutagenic
+CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)ccc(c3)O,mutagenic
+CC(OC(=O)CC(=O)OC(C)C)C,non-mutagenic
+Oc1ncnc(c1)O,non-mutagenic
+Cc1ccccc1N=Nc1ccc(c(c1N)C)N,mutagenic
+NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+OCc1ccc(cc1)C(F)(F)F,non-mutagenic
+Clc1cc(Cl)c(c(c1)Cl)Cl,non-mutagenic
+Sc1[nH]cnc2-c1ncn2,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2C,mutagenic
+Ic1cccc(c1)[N+](=O)[O-],non-mutagenic
+COC(=O)c1ccc(cc1)C(=O)OC,non-mutagenic
+NNc1nncc2c1cccn2,mutagenic
+O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+NNc1ccccc1[N+](=O)[O-],mutagenic
+Cc1c(N)cccc1Cl,non-mutagenic
+CCCC(=O)C,non-mutagenic
+OCc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,mutagenic
+CC(=C)C1CCC2(C(C1)O2)C,non-mutagenic
+O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1,mutagenic
+C/C=C/c1ccc2c(c1)OCO2,non-mutagenic
+c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1,mutagenic
+CC1=CC[C@H]2C[C@@H]1C2(C)C,non-mutagenic
+OC1C=Cc2c(C1O)c1cccnc1cc2,non-mutagenic
+Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl,non-mutagenic
+O1CCOC2CCCCC2OCCOCCOC2C(OCC1)CCCC2,non-mutagenic
+CN1CCN=N1,mutagenic
+COCCCN,non-mutagenic
+Clc1ccc2c(n1)cccc2,non-mutagenic
+OC1C=CC2=C(C1O)c1cccc3c1c2ccc3,mutagenic
+CCCC(=O)Nc1snc2c1cccc2,non-mutagenic
+CC1=CC[C@H](CC1)C(=C)C,non-mutagenic
+O=C(C(=O)c1ccccc1)c1ccccc1,non-mutagenic
+Nc1cccc2-c3c4c(-c12)cccc4ccc3,mutagenic
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl,mutagenic
+OC(=O)COc1ccc2c(c1)cccc2,non-mutagenic
+C=COC(=O)C=C,non-mutagenic
+C1CCc2c(C1)cccc2,non-mutagenic
+C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C,mutagenic
+CCCCCCCCCCCCCN1CC(C)OC(C1)C,non-mutagenic
+Nc1ccc2c(c1)nccc2,mutagenic
+[O-][N+](=O)c1ccc(o1)/C(=N/O)/N,mutagenic
+c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2,mutagenic
+BrCc1ccc2-c3c4c(-c2c1)cccc4ccc3,mutagenic
+CCCBr,non-mutagenic
+O=C1NCCN1c1ncc(s1)[N+](=O)[O-],mutagenic
+Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2,non-mutagenic
+CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC,non-mutagenic
+NCCO,non-mutagenic
+CCCCCCCCCCCCCCCCN,non-mutagenic
+ONc1ccccc1c1ccccc1,mutagenic
+COc1cc2nc3cc(N)ccc3nc2cc1N,mutagenic
+Cc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,mutagenic
+ONc1ncnc2c1ncn2Cc1ccccc1,mutagenic
+Nc1nc2c(s1)ccc1c2cccn1,mutagenic
+O=C(c1ccc(cc1)C(C)(C)C)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3,non-mutagenic
+COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,mutagenic
+CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,non-mutagenic
+Cc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2nccc1,mutagenic
+OC/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,mutagenic
+C1CN1c1nc(nc(n1)N1CC1)N1CC1,mutagenic
+O=C(N(c1ccccc1)C)c1csc(c1)[N+](=O)[O-],mutagenic
+CCCCCCC(=O)O,non-mutagenic
+[O-][N+](=O)c1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],mutagenic
+OC1=C(O)c2nc3c(cc2C24C1(CCCC4)O2)ccc1c3cccc1,non-mutagenic
+OC1c2ccccc2Oc2c1cccc2,mutagenic
+CCN(c1ccc(c(c1)O)N=O)CC,non-mutagenic
+COc1nsc2c1cccc2[N+](=O)[O-],mutagenic
+CN1CCC=C2C1CCc1c2nc(s1)N,mutagenic
+C[C@]1(N)CC[C@H](CC1)C(N)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1C=CCC2,mutagenic
+CC(CCCCCCCOC(=O)C(=C)C)C,non-mutagenic
+CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)N)O,mutagenic
+CN(CCNC(=O)c1cccc2c1cc1ccccc1n2)C,mutagenic
+NC=O,non-mutagenic
+CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC,mutagenic
+OC(=O)C1(N)CCCC1,non-mutagenic
+c1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,mutagenic
+O=c1c2cccc3c2c2c1cccc2cc3,mutagenic
+[O-][N+](=O)c1ccc2c(c1)NCC2,mutagenic
+COc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,mutagenic
+C1CCCO1,non-mutagenic
+C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O,non-mutagenic
+OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N)CCO,non-mutagenic
+BrCC(=O)c1ccc(cc1)Br,non-mutagenic
+CCCC(=O)Nc1snc2c1cc(C)cc2,non-mutagenic
+OCCCCCCC/C=C/C=C/C,non-mutagenic
+BrC(C(Br)(C)C)COP(=O)(OCC(C(Br)(C)C)Br)OCC(C(Br)(C)C)Br,non-mutagenic
+OC(=O)/C=C/C(=O)CC(=O)C,non-mutagenic
+CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C,non-mutagenic
+C=CCC1=C(C)[C@@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,mutagenic
+Clc1ccccc1Cl,non-mutagenic
+O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2,non-mutagenic
+ClCC(=O)Nc1snc2c1cccc2,mutagenic
+ClCCN(C)C,mutagenic
+N#CCC#N,non-mutagenic
+[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3O,mutagenic
+ON(C(=O)c1ccccc1)c1ccc2-c3c(Cc2c1)cccc3,mutagenic
+OCCOCCO,non-mutagenic
+CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C,non-mutagenic
+Fc1ccccc1,mutagenic
+CC12CCC(C2(C)C)CC1(C)O,non-mutagenic
+Cc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,non-mutagenic
+C=CC(=O)OCCOCCOC(=O)C=C,non-mutagenic
+OCCCc1ccccc1,non-mutagenic
+OCc1ccc2-c3c(-c4c2c1ccc4)cccc3,non-mutagenic
+CCC(C1NC(=O)C(=C1O)C(=O)C)C,non-mutagenic
+Cc1cc2cccc3c2c2c1c1ccccc1cc2cc3,mutagenic
+CCCN(C(=O)SCC)CCC,non-mutagenic
+O=NN(C(=O)N)C,mutagenic
+C=CC(=O)N(C[C@@H]1OC1)C[C@@H]1OC1,mutagenic
+C[C@@H]1CNC[C@H](O1)C,mutagenic
+N#Cc1ccccc1,non-mutagenic
+Cc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Nc1ccc(cc1)O,non-mutagenic
+ClCc1ccc(cc1)Cl,non-mutagenic
+CC(NC(=O)c1cccnc1)CNC(=O)c1cccnc1,non-mutagenic
+CC[C@@H](NCCN[C@@H](CO)CC)CO,non-mutagenic
+Nc1cc(N)c(cc1N=Nc1ccccc1C)C,mutagenic
+CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,non-mutagenic
+[O-][n+]1cccc(c1)C1CCC(=O)N1C,non-mutagenic
+NC(=N)C(N=NC(C(=N)N)(C)C)(C)C,mutagenic
+Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1,non-mutagenic
+O=C/C=C/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc(c2c1cccc2)C,mutagenic
+C=CCc1ccc(c(c1)OC)OC,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c(N)c1c(n2)cccc1,mutagenic
+c1ccc2-c3c(Cc2c1)cccc3,non-mutagenic
+COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O,non-mutagenic
+Oc1nc(Cl)nc(n1)Cl,non-mutagenic
+C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O,non-mutagenic
+OC1COC(=C(C1=O)O)C,mutagenic
+Cc1ccc(c(c1)N)C,mutagenic
+Nc1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N,non-mutagenic
+ClCCNCCCNc1c2ccccc2nc2c1cccc2,mutagenic
+Clc1cnn(c(=O)c1Cl)S(=O)(=O)c1ccccc1,non-mutagenic
+CSCC(C(=O)O)NC(=O)C(SC)(C)C,non-mutagenic
+O[C@H]1[C@H](O)C=Cc2c1ccc1c2cc2c3c1CCc3c(cc2)C,mutagenic
+COC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,mutagenic
+CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C,non-mutagenic
+CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C,non-mutagenic
+CCC(OS(=O)(=O)C)C,mutagenic
+ClSC(Cl)(Cl)Cl,mutagenic
+n1ccc(cc1)c1ccccn1,mutagenic
+O=C(c1ccccc1)OOC(=O)c1ccccc1,non-mutagenic
+O=Cc1cccc(c1)[N+](=O)[O-],mutagenic
+Cc1ccc(cc1)C(C)(C)C,non-mutagenic
+O=C(Nc1n(C)nc(c1C(=O)c1ccccc1F)C)CNCCCN1CCCC[C@H]1C,mutagenic
+COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@@H](CC2)NC(=O)C)OC)c1OC,non-mutagenic
+COc1ccc2-c3c(OC)c(OC)cc4c3c(C(=O)c2c1)ncc4,mutagenic
+BrCC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,mutagenic
+[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,mutagenic
+N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1,mutagenic
+C[C@H](c1cc2ccc3c4c2c(c1)ccc4ccc3)O,mutagenic
+OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO,non-mutagenic
+CC(=O)CCl,non-mutagenic
+O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,non-mutagenic
+Cc1cccc(c1)[N+](=O)[O-],non-mutagenic
+CN(CCC=C1c2ccccc2CCc2c1cccc2)C,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)nc1c(n2)c(ccc1)[N+](=O)[O-],mutagenic
+BrCC1=C(Br)C(=O)OC1,mutagenic
+ONc1cnc2c(c1)nc1n2cccc1,mutagenic
+Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
+CC(C#N)C=C,non-mutagenic
+O=C1c2ccccc2C(=O)c2c1ccc(c2O)O,mutagenic
+O=C(N[C@H](C(=O)NCC(=O)O)CSC(=C(Cl)Cl)Cl)CC[C@@H](C(=O)O)N,mutagenic
+Nc1cccc2c1c1ccccc1cc2,non-mutagenic
+Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O,non-mutagenic
+CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C,mutagenic
+[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1[N+](=O)[O-],mutagenic
+O=C(OC(C)(C)C)N/N=C/C1=CN(O)c2c(N1O)cccc2,mutagenic
+Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O,non-mutagenic
+O/N=C(/c1ccc(c(c1)O)O)\N,mutagenic
+O=C1c2ccccc2C(=O)c2c1ccc1c2nc2c(n1)c1c(cc2)c(O)c2c(c1O)cccc2,non-mutagenic
+CC(=O)Nc1ccc(c(c1)N)C,mutagenic
+c1cnc2c(c1)CCC1C2O1,non-mutagenic
+CCOP(=S)(OCC(C)C)SCCl,non-mutagenic
+OC(=O)CNCP(=O)(O)O,non-mutagenic
+C(C1OC1)Cc1ccccc1,mutagenic
+OC(=O)c1ccc(cc1)C,non-mutagenic
+NC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,mutagenic
+ClCCC(CBr)Br,non-mutagenic
+OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O,non-mutagenic
+COC(=O)/C(=C/c1ccc(o1)Br)/[N+](=O)[O-],non-mutagenic
+CCOc1ccc(cc1)N=O,mutagenic
+O/N=C/C1N(CCN(C)C)C=CN1C,non-mutagenic
+ClC[C@@H](CBr)Cl,mutagenic
+CC(c1ccccc1)Br,non-mutagenic
+O=Cc1ccccc1Cl,non-mutagenic
+CCCCCCCCCCCCN(N=O)C,mutagenic
+CCCCCCC(COc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)OCC(CCCCCC)CCCC)CCCC,non-mutagenic
+Nc1ccc(c(c1)[N+](=O)[O-])C,mutagenic
+ClC[C@H]1CO1,mutagenic
+CCN(c1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=[N+](CC)CC)c1)CC,non-mutagenic
+COCC1OC(=O)N(C1)c1ccc2c(c1)sc(n2)C(CCC#N)O,non-mutagenic
+COC(=O)C(=C)Cl,mutagenic
+CNC(=O)ON(C(=O)NC)C(=O)NC,non-mutagenic
+COc1c2cc(OC)cc(c2c(c2c1cc(C)oc2=O)O)O,mutagenic
+ON1C(C)(C)CCCC1(C)C,non-mutagenic
+c1cnc2c(c1)c1CCC3C(c1cc2)O3,non-mutagenic
+Nc1ccc2c(c1)ccc1c2ccc2c1cccc2,mutagenic
+CCCCOCCO,non-mutagenic
+CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,non-mutagenic
+Oc1ccc2c(c1N=Nc1ccc3c(c1S(=O)(=O)O)cccc3)cccc2,non-mutagenic
+OC(=O)c1cccc2c1nccc2,non-mutagenic
+COc1ccc2c(c1OC)nc1c(c2OC)CCO1,mutagenic
+O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C,non-mutagenic
+CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC,non-mutagenic
+CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)cc(cc3)O,mutagenic
+Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,mutagenic
+Nc1scc(n1)c1ccc(s1)[N+](=O)[O-],mutagenic
+O=c1ccc2c(o1)cc1c(c2)cco1,non-mutagenic
+COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],mutagenic
+Clc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+COC(=O)[C@@]12O[C@@]2(C)[C@@](OC1=O)(C)O,mutagenic
+CCCCN(N=O)CCCC,mutagenic
+COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1CCOC1O2,non-mutagenic
+COCCOC1(COCCOC(=O)CCCCCCC/C=C/CCCCCCCC)OCC(C1OCCOC)OCCOC,non-mutagenic
+CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C,mutagenic
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br,mutagenic
+COc1cc(Oc2ccc(cc2Cl)Cl)cc(c1)[N+](=O)[O-],non-mutagenic
+Nc1ccccc1c1ccccc1,mutagenic
+CCc1ccc(cc1)C,non-mutagenic
+Oc1cccc2c1c(cc1c2c2c([nH]1)ccc1c2cccc1)[N+](=O)[O-],mutagenic
+Fc1ccc2c(c1)c1ncccc1cc2,mutagenic
+OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2,mutagenic
+[O-][N+](=O)c1cc(ccc1c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+C#CCc1ccc(o1)COC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,mutagenic
+N#N=NCC(Cn1cnc2c1nc(N)nc2Cl)O,mutagenic
+Oc1cc(O)c2c(n1)cccc2,mutagenic
+O=C(Nc1ccccc1)Nc1ccccc1,non-mutagenic
+Cc1ccc2c(c1)nc(n2C)N,mutagenic
+CCOC(=O)[C@@H]1O[C@H]1c1ccccc1,non-mutagenic
+OC(=O)CBr,mutagenic
+Clc1cc(cc(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+OCCC#N,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-],mutagenic
+CN(C(=O)Cl)C,mutagenic
+ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,non-mutagenic
+Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl,non-mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F,mutagenic
+[O-][n+]1ncc2c(c1)cccc2,non-mutagenic
+CCC(C(=O)NC(=O)N)(CC)Br,non-mutagenic
+CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,mutagenic
+CC(=O)Nc1ccc(cc1)[C@H]1O[C@H]1C(=O)c1ccccc1,mutagenic
+OCCCN(N=O)CC,mutagenic
+Nc1ccn(c(=O)n1)CC(CN=N#N)O,mutagenic
+C=Cc1ccc(cc1)C,non-mutagenic
+O=CC1=C2CC(CC2C(C2(C1(C=O)C2)C)OC(=O)C)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc2c1cccc2,mutagenic
+Nc1ccc2c(c1)nc1c(n2)ccc(c1)N,mutagenic
+Cc1ccc2-c3c([C@H](c2c1)C)cccc3,mutagenic
+Nc1ccc(c(c1)[N+](=O)[O-])Cc1ccc(cc1[N+](=O)[O-])N,mutagenic
+COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C,non-mutagenic
+[O-][N+](=O)c1ccc2-c3ccc(cc3CCc2c1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc2c(c1)c(Cn1cncc1)c(n2Cc1ccccc1)C,mutagenic
+O=C(c1csc(c1)[N+](=O)[O-])Nc1cccc(c1)[N+](=O)[O-],mutagenic
+OCCCBr,mutagenic
+CCCOC(=O)C(=C)C,non-mutagenic
+Oc1cccc2c1ccc1c2cc2c(n1)ccc1c2cccc1,non-mutagenic
+CCCC[C@H](COP(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,non-mutagenic
+[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],mutagenic
+CCC(c1ccc(cc1)O)(C)C,non-mutagenic
+ClC(=C(Cl)Cl)Cl,non-mutagenic
+OC(=O)C(Cn1cncc1)N,mutagenic
+CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C,non-mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3,mutagenic
+Cc1c2ccccc2cc2c1cccc2,mutagenic
+CCCCOC(=O)CCCCCCCCC(=O)OCCCC,non-mutagenic
+O=C(NC(C(=O)O)C)COc1ccc(cc1Cl)Cl,non-mutagenic
+C1Cc2ccc3c4c2c(C1)cc1c4c2c(c3)CCCc2cc1,mutagenic
+CCCCCCCC(=O)CCc1ccc(c(c1)OC)O,non-mutagenic
+[O-][N+](=O)c1cnc(s1)NC(=O)NCCCl,mutagenic
+CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1,non-mutagenic
+CCc1[nH]c2c(n1)c1c(cc2)ccc2c1cc(O)cc2,mutagenic
+ClC(=O)c1ccccc1C(=O)Cl,mutagenic
+CCc1cccc2c1nccc2,mutagenic
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,mutagenic
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,non-mutagenic
+Nc1ccc(c(c1)Cl)C,mutagenic
+[O-][N+](=O)c1ccc2c3c1cccc3CC2,mutagenic
+Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,mutagenic
+CC(=O)NC1=NC(=NOC1)c1ccc(o1)[N+](=O)[O-],mutagenic
+COc1c2cccc(c2nc2c1cco2)O,mutagenic
+OC1C=CC=CC1O,mutagenic
+Oc1ccc(cc1)C(c1ccccc1)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(n1)cccc2,mutagenic
+Ic1cc(Cl)c2c(c1O)nccc2,non-mutagenic
+Fc1cccc(n1)F,non-mutagenic
+Oc1ccc2c(c1)[nH]c1c2ccnc1C,mutagenic
+Oc1ccc(c(c1)C)Cl,non-mutagenic
+CCCCN(CC(=O)CC)N=O,mutagenic
+Oc1ccc(cc1)c1ccc(cc1)O,non-mutagenic
+c1ccc(cc1)c1ccccc1OCC1CO1,mutagenic
+COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,mutagenic
+COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,non-mutagenic
+OCc1ccc(cc1)Br,non-mutagenic
+OCCN(c1ccc(cc1)N=Nc1cccnc1)CCO,non-mutagenic
+ClCCSCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)O)N,mutagenic
+Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N,mutagenic
+Oc1ccc2c(c1)c1c(cc2)ccc2c1oc(n2)C,mutagenic
+[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cc(cc1)[N+](=O)[O-],mutagenic
+O=Nc1ccc(cc1)Sc1ccccc1,mutagenic
+c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2,mutagenic
+OCC(CO)(CO)CO,non-mutagenic
+CC(=O)OC1C(OC2OC(C)C(C(C2O)OC(=O)C)O)C(OC(=O)C2CCC3C(C2)OC2(C43CO4)OCC(C(C2)OC(=O)/C=C/c2ccccc2)C)OC(C1O)C,non-mutagenic
+CC(CC(O)C)C,non-mutagenic
+Cc1cc(C)c(c(c1)C)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C,mutagenic
+COc1cc2c(cc1OC)nc1c(c2OC)cco1,mutagenic
+CCCOO,mutagenic
+COc1c(OCC2OC2(C)C)ccc2c1nc1occc1c2OC,non-mutagenic
+OCCCCN(N=O)C,mutagenic
+CN(CCNC(=O)c1cccn2c1nc1ccccc1c2=O)C,mutagenic
+[O-][N+](=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O,mutagenic
+Cc1ccc(c(c1)O)C(C)C,non-mutagenic
+CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O)C(C)C,non-mutagenic
+CNc1ccc(cc1)N=Nc1ccc2c(c1)scn2,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCCC,mutagenic
+NNc1nncc2c1cccc2,mutagenic
+ClCCOC(=O)C=C,mutagenic
+Cc1nccnc1C,non-mutagenic
+CNc1ccccc1N,mutagenic
+[O-][N+](=O)c1ccc2-c3ccc4c(c3CCc2c1)CCCC4,mutagenic
+BrCCOC(=O)C(CC(=O)OCCBr)(CC(=O)OCCBr)O,mutagenic
+ClCCN[P@]1(=O)OCCCN1CCCl,mutagenic
+CCOC(=O)CNC(=O)CBr,non-mutagenic
+Cc1c(C)cccc1O,non-mutagenic
+CC[C@@H](CN)O,non-mutagenic
+Clc1ccc(cc1)CC1OC1,mutagenic
+COC(=O)CC(=O)C,non-mutagenic
+CCN1CCN=N1,mutagenic
+N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1,mutagenic
+c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)C1C2O1,mutagenic
+OC(=O)CCCOc1ccc(cc1Cl)Cl,non-mutagenic
+CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C,non-mutagenic
+CC(=O)CCC1C2C1(C)CC1C(C2)C(=C)C(=O)O1,non-mutagenic
+CN(CCN(c1ccccn1)Cc1ccc(s1)Cl)C,non-mutagenic
+CC([N+](=O)[O-])(Cl)C,mutagenic
+O=C(c1ccccc1)OCc1ccc(cc1)[N+](=O)[O-],mutagenic
+CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O,mutagenic
+Nc1ccc(cc1)S(=O)(=O)N,non-mutagenic
+Nc1ccccn1,non-mutagenic
+CCc1cccc(c1N)C,mutagenic
+OC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,mutagenic
+ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC,mutagenic
+CCN(c1ccccc1)N=O,non-mutagenic
+O=Cc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,mutagenic
+ClCCSCC(NC(=O)CC(=O)O)NC(=O)CCC(C(=O)O)N,mutagenic
+NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N,non-mutagenic
+Oc1ccc(cc1Sc1cc(Cl)ccc1O)Cl,non-mutagenic
+CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,mutagenic
+CC(=O)Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,non-mutagenic
+CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C,mutagenic
+CC(=O)OC1(CCC2C1(C)CCC1C2C2CC2(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,non-mutagenic
+OS(=O)(=O)OCc1cc2ccccc2c2c1c1ccccc1cc2,mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,mutagenic
+COc1ccc(cc1)CON(C(=O)c1ccccc1)OC(=O)C,mutagenic
+CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C,non-mutagenic
+Nc1ccc2c(c1)scn2,mutagenic
+CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,mutagenic
+OCc1cccc2-c3c4c(-c12)cccc4ccc3,non-mutagenic
+O=NN(C(=O)N)CCCC(=O)O,mutagenic
+c1ccc2c(c1)snc2,non-mutagenic
+O=CN(c1ccc(cc1)/C=C/c1ccccc1)O,mutagenic
+CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2,non-mutagenic
+Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CCCCN(CC(=O)C)N=O,mutagenic
+NCC(=O)O,non-mutagenic
+CCCCCCCCCCCC(=O)C,non-mutagenic
+OC1C(O)C=Cc2c1ccc1c2cc2c(c1)c1C=CC(C(c1cc2)O)O,non-mutagenic
+COC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,non-mutagenic
+Nc1nc2c(n1C)c(C)cc1c2nccn1,mutagenic
+O=C1CC(=NN1c1ccccc1)C,non-mutagenic
+CN1CCN(CC1)c1c(F)c(C(=O)O)c2c3c1OC[C@H](n3ccc2=O)C,mutagenic
+C#CC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)OC(=O)C,non-mutagenic
+O=C1CCc2c1c1ccc3c(c1cc2)cccc3,mutagenic
+CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C,mutagenic
+Nc1ccc(c(c1)N=[N+](c1cc(N)ccc1C)[O-])C,mutagenic
+C1CCC=CC1,non-mutagenic
+O=C(C1(C)OC1)NCc1ccccc1,mutagenic
+Fc1ccc2-c3c(-c4c2c1ccc4)ccc1c3cccc1,mutagenic
+O=C(Nc1ccc(cc1)C)CC(=O)C,non-mutagenic
+COC(=O)C12Oc3ccc(c(c3C(=C2C(=O)CC(C1O)C)O)O)c1ccc2c(c1O)C(=C1C(O2)(C(=O)OC)C(O)C(CC1=O)C)O,non-mutagenic
+C[C@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C1)(C)C,non-mutagenic
+C=CCOC(=O)C=C,non-mutagenic
+ClC(=O)c1ccccc1F,mutagenic
+C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C,non-mutagenic
+Nc1ccc2c(n1)no[n+]2[O-],mutagenic
+Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],non-mutagenic
+Cc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,non-mutagenic
+CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C,non-mutagenic
+CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C,mutagenic
+O=CN(C)C,non-mutagenic
+S=C=Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],mutagenic
+COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C,non-mutagenic
+CCN(N=O)C=O,mutagenic
+ClN(S(=O)(=O)c1ccc(cc1)C(=O)O)Cl,mutagenic
+O=c1oc2cc(ccc2cc1c1ccccc1)n1nc2c(n1)c1ccccc1cc2,non-mutagenic
+O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc(cc1Cl)Cl,non-mutagenic
+CC(=C)c1ccccc1,non-mutagenic
+OC(=O)Cn1c(C)ncc1[N+](=O)[O-],mutagenic
+CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,non-mutagenic
+CCCCOC(=O)C(=C)C,non-mutagenic
+COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,non-mutagenic
+O=C1C=CC(=O)C(=C1)C,non-mutagenic
+ClC(C1=C(Cl)C(=O)O[C@H]1O)Cl,mutagenic
+C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,non-mutagenic
+OC1CC2C(C1(C)CC2)(C)C,non-mutagenic
+Cc1cc2c(NC(=O)CCl)snc2cc1,mutagenic
+ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CC,non-mutagenic
+COc1cc2OC3(C(c2c2c1c1CCC(=O)c1c(=O)o2)(C)C1C(O3)O1)C,non-mutagenic
+CCCC[C@H](COC(=O)c1cc(ccc1C(=O)OC[C@@H](CCCC)CC)C(=O)OC[C@@H](CCCC)CC)CC,non-mutagenic
+O=C1c2ccccc2-c2c3c1cccc3c(cc2)Oc1ccc(cc1)S(=O)(=O)O,mutagenic
+COc1c(OC)c2occc2c2c1ccc(=O)o2,non-mutagenic
+OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2O)C)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O,non-mutagenic
+N#C[Se]Cc1ccccc1,mutagenic
+C=COc1ccc(cc1)[N+](=O)[O-],mutagenic
+CCC(=O)N(c1ccc2c(c1)cccc2)O,mutagenic
+COC=O,non-mutagenic
+Nc1ccc(cc1)c1[n+](C)c2cc(N)ccc2c2c1cc(N)cc2,mutagenic
+[O-][N+](=O)c1ccc2c(c1)cns2,mutagenic
+CCOC(=O)[C@@H](O)C,non-mutagenic
+COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,mutagenic
+NC(=O)NCC=C,mutagenic
+CCCCCCCCCc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1,non-mutagenic
+ClC(c1ccccc1)Cl,mutagenic
+c1ccc2c(c1)c(CCC1CO1)ccc2,mutagenic
+O=NN1CCC(=O)CC1,mutagenic
+Cc1ccnc2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)nc2c1cccc2,mutagenic
+NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N,non-mutagenic
+CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)cc(=NCC)c(c2)C,non-mutagenic
+C[N+]1(C)CCOCC1,non-mutagenic
+CC[N+](=C1C=CC(=C(c2ccccc2S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,mutagenic
+OCC=O,non-mutagenic
+O[C@@H]1[C@H]2O[C@H]2c2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4ccc3,mutagenic
+OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O,mutagenic
+[O-][N+](=O)c1cc(C)c2c(c1)cccc2,mutagenic
+O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,non-mutagenic
+O=c1c2ccc(c3c2c2c(c1=O)cccc2cc3)[N+](=O)[O-],mutagenic
+O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C,non-mutagenic
+CC(C(=O)O)Cl,non-mutagenic
+CC(=C)C(=O)OCC(C)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)ccc1,mutagenic
+COc1nc2cc(cc(c2nc1OC)CBr)[N+](=O)[O-],mutagenic
+C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,mutagenic
+CC1(OC1)c1ccc(cc1)Cl,mutagenic
+C/C=C(/C(=C/C)/c1ccc(cc1)O)\c1ccc(cc1)O,non-mutagenic
+O=C1c2cc(cc(c2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+CCCC[C@H](CNC[C@@H](CCCC)CC)CC,non-mutagenic
+CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1,non-mutagenic
+CC(=O)C1=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C,non-mutagenic
+[O-][N+](=O)c1cc2ccc3c4c2c(c1O)ccc4ccc3,mutagenic
+CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,non-mutagenic
+CC(Cc1nccs1)C,mutagenic
+[O-][N+](=O)c1cc2c(snc2cc1)C(C(=O)OCC)(C#N)C,mutagenic
+BrCC(=O)Nc1ccccc1,non-mutagenic
+Nc1[nH]cc2-c(n1)ncn2,non-mutagenic
+OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C,non-mutagenic
+COc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagenic
+OCC(=O)N(c1ccc(cc1)Cl)O,non-mutagenic
+O=C/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+NC(C(=O)O)CSCCCl,mutagenic
+Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,mutagenic
+OC1c2ccccc2-c2c(C1O)c(C)c1c(c2)cccc1,mutagenic
+CCOCC=O,non-mutagenic
+Br/C=C/Br,mutagenic
+Brc1cccc(c1)c1ccccc1,non-mutagenic
+c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2C=C1,mutagenic
+[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O,non-mutagenic
+O=C/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+O=Nc1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],mutagenic
+ClC/C=C\Cl,mutagenic
+S=c1ssc(c1C)c1cnccn1,non-mutagenic
+N#N=Nc1nc2c(n1C)c1cccnc1cc2,mutagenic
+COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,non-mutagenic
+[O-][N+](=O)c1cc2cc(cc(c2c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+CCC[C@H](C[C@H]([C@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](CCCCCC[C@@H](C[C@@H]([C@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,non-mutagenic
+CCC(COC(=O)CCCCC(=O)O)CCC(=O)C,non-mutagenic
+OC(=O)CC(C(=O)O)N,non-mutagenic
+BrCCCBr,non-mutagenic
+CC(=O)C=C,mutagenic
+O=C1CC=C(O1)C,non-mutagenic
+NNc1scc(n1)c1ccc(cc1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc(c(c1)N)C,mutagenic
+OCC(C(=O)O)N,non-mutagenic
+OCC(=O)O,non-mutagenic
+COc1cc(ccc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,non-mutagenic
+C1CCOCO1,mutagenic
+Cc1ncc(nc1)C,non-mutagenic
+Clc1cc2ccccc2c2c1cccc2,mutagenic
+c1ccc2-c3c([C@H]4[C@@H](c2c1)N4)ccc1c3cccc1,mutagenic
+C/C=C/c1ccc(cc1)OC,non-mutagenic
+[O-][N+](=O)c1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,mutagenic
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O,non-mutagenic
+CN(c1nc2c(n1C)ccc1c2cccn1)C,mutagenic
+CN(CCCN1c2ccccc2CCc2c1cccc2)C,non-mutagenic
+Cn1cc2c(n1)c(ccc2)[N+](=O)[O-],mutagenic
+c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3,mutagenic
+CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C,non-mutagenic
+C=CC(=O)OCCCCCC(C)C,non-mutagenic
+O=C1NC(=O)c2c1cc(cc2)[N+](=O)[O-],mutagenic
+Cc1ccc2c(c1)ccc1c2cccc1,mutagenic
+OCc1ccc(cc1N)[N+](=O)[O-],mutagenic
+Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,non-mutagenic
+COc1cc(CNCC(COc2ccc3c(c2)ccc(n3)O)O)ccc1OC,non-mutagenic
+CCC(CC(CC(Cl)C)Cl)Cl,non-mutagenic
+Brc1cc2cccnc2c(c1)C(=O)O,non-mutagenic
+[O-][N+](=O)NC(=N)N(N=O)CCCCC,mutagenic
+CN(CCCNc1c2ccccc2nc2c1c(ccc2N(C)C)[N+](=O)[O-])C,mutagenic
+OOC1(C)c2ccccc2-c2c1cccc2,mutagenic
+Clc1nc2ccccc2nc1Cl,non-mutagenic
+OC1C2OC2c2c(C1O)ccc1c2ccc2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-],mutagenic
+CNc1snc2c1cccc2,non-mutagenic
+O=C1CCC(N1)C(=O)N1CSCC1C(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc2-c3c(-c4c2c1c(cc4)[N+](=O)[O-])cccc3,mutagenic
+CCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,non-mutagenic
+O=NN(c1ncn(c1C(=O)NC)C)C,non-mutagenic
+COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)C,non-mutagenic
+OC(=O)C/C(=C/C(=O)O)/C(=O)O,non-mutagenic
+OC1C=Cc2c(C1O)nccc2,non-mutagenic
+OC1C=CC2C(C1O)O2,mutagenic
+O=C1C(=O)C2(C(C1CC2)(C)C)C,non-mutagenic
+Clc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,mutagenic
+ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C)CCCl,mutagenic
+ClC(C(=O)C)Cl,mutagenic
+C[C@H](CN(C[C@H](O)C)N=O)O,mutagenic
+O=C1Nc2c(C1=O)cc(cc2)S(=O)(=O)O,mutagenic
+CCCC(=O)OCc1cccc(c1)[N+](=O)[O-],non-mutagenic
+CN(CCNC(=O)c1cccc2c1cc1ccccc1c2)C,mutagenic
+OC1OC(=O)C(=C1C)Cl,mutagenic
+c1ccc2c(c1)[nH]c1c2ccnc1,mutagenic
+N[C@@H](C(=O)O)CS,mutagenic
+ClCc1cccc(c1)[N+](=O)[O-],mutagenic
+CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC,mutagenic
+O=CCC(c1ccc(cc1)C(C)(C)C)C,non-mutagenic
+O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,mutagenic
+CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,non-mutagenic
+O=C/C(=C/c1ccccc1)/Br,mutagenic
+COC(=O)CCCCC(=O)OC,non-mutagenic
+OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,non-mutagenic
+CN(c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C)C,mutagenic
+Oc1c(cc(cc1[N+](=O)[O-])c1ccccc1)[N+](=O)[O-],mutagenic
+Oc1ccc2c(c1)ccc1c2ccc2c1cccc2,mutagenic
+O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C,mutagenic
+Cc1cc2ncccc2c2c1n(C)c(n2)N,mutagenic
+Clc1cc(Cl)nc(n1)Cl,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,mutagenic
+CCOc1ccccc1[N+](=O)[O-],mutagenic
+c1ccc2-c3cc4ccccc4cc3C3C(c2c1)N3,mutagenic
+C=C[C@H]1CO1,mutagenic
+S=C(NC1CCCCC1)NC1CCCCC1,non-mutagenic
+CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC,non-mutagenic
+CCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC,mutagenic
+Oc1ccc(cc1N)S(=O)(=O)O,non-mutagenic
+CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,non-mutagenic
+CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C,non-mutagenic
+ON=C,non-mutagenic
+Clc1cc(Cl)c2c(c1O)nccc2,non-mutagenic
+OCCc1c(nc(n2c1ncn2)N)c1ccccc1,non-mutagenic
+Brc1cc(Br)cc(c1OCCOc1c(Br)cc(cc1Br)Br)Br,non-mutagenic
+ClC1C2C(Cl)C(C(C1Cl)(C2(C)C(Cl)Cl)C(Cl)Cl)Cl,non-mutagenic
+Nc1ccc2c(n1)c1ccccc1cc2,mutagenic
+ClC(=C1OC(=O)C(=C1Cl)Cl)Cl,mutagenic
+C=C1CC23CC1CCC3C1(C(CC2)C(C)(CCC1)C(=O)O)C,non-mutagenic
+N#Cc1ccc2c(c1)n(C)c(n2)N,mutagenic
+N#Cc1cc(Br)c(c(c1)Br)O,non-mutagenic
+CC(N(C(C)C)N)C,mutagenic
+CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,non-mutagenic
+C=C1CC(=O)O1,non-mutagenic
+CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N(C(=O)C)O,mutagenic
+CCCC[C@H](COCCCN)CC,non-mutagenic
+OCC1(CO)CO[C@H](N1)c1ncc(n1C)[N+](=O)[O-],mutagenic
+O=NN(C(=O)c1c(NC)ncn1C)C,mutagenic
+C[Si](O)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-],mutagenic
+COc1cc(ccc1N)c1ccc(c(c1)OC)N,mutagenic
+CCOc1ccc(cc1N)N,mutagenic
+[O-][N+](=O)c1cc2ccccc2c2c1c(ccc2)[N+](=O)[O-],mutagenic
+O=C1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,mutagenic
+Cn1c(N)nc2c1cc1cnccc1n2,non-mutagenic
+c1ccc(nc1)c1cccnc1,mutagenic
+CCOCCc1c(nc(n2c1ncn2)N)c1ccccc1,non-mutagenic
+COC(=O)c1ccc(cc1)CN(N=O)C,non-mutagenic
+O=CCCC(N(C(=O)OCC)N=O)c1cccnc1,mutagenic
+O=C1CCC(N1C)c1cccnc1,non-mutagenic
+Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O,non-mutagenic
+OC(=O)CCC(=O)O,non-mutagenic
+Nc1cc(Cl)c(c(c1)Cl)Cl,non-mutagenic
+CCNCC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C,non-mutagenic
+CN1CCN(CC1)C,non-mutagenic
+O/N=C(/c1cc(O)c(c(c1)O)O)\N,mutagenic
+CNC,non-mutagenic
+Brc1c(C)c(Br)c(c(c1Br)Br)Br,non-mutagenic
+[O-][N+](=O)c1ccc2-c3c([C@H](c2c1)O)cccc3,mutagenic
+OCCCN=N,mutagenic
+CC=O,non-mutagenic
+OC(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,non-mutagenic
+c1cc2C3OC3c3c2c(c1)c1cc2ccccc2cc1c3,mutagenic
+OCC#C,mutagenic
+[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc(c3)[N+](=O)[O-],mutagenic
+OCCCCN(CCO)N=O,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=N/c1snc2c1cccc2,mutagenic
+OCC(Cc1ccccc1)CN=N#N,mutagenic
+Brc1ccc2c(c1)C=CC1C2CCCC1,non-mutagenic
+Cc1nsc(c1)N,mutagenic
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,mutagenic
+OC(CN=N#N)Cn1ccc(=O)[nH]c1=O,mutagenic
+O=NN(c1ccccc1)c1ccccc1,non-mutagenic
+S=C1SSC2=NCCN12,non-mutagenic
+COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1,non-mutagenic
+Cc1ccc(cc1)CC1OC1,mutagenic
+O=C1CCCCCN1,non-mutagenic
+Nc1nc2c(n1C)ccc1c2cccn1,mutagenic
+CN(N=O)C[C@H](O)C,mutagenic
+Oc1cc2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],mutagenic
+C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1,mutagenic
+OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2,non-mutagenic
+CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)NC(=O)C,mutagenic
+ClCCOC/C(=C\Cl)/Cl,mutagenic
+O=Cc1cccc(c1)c1ccccc1,non-mutagenic
+CC(Cc1cc(N)cc(c1N)[N+](=O)[O-])O,non-mutagenic
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,mutagenic
+COC(=O)CC(=O)OC,non-mutagenic
+Clc1ccc(c(c1)N)O,mutagenic
+Nc1sc2c(n1)cc(c(c2)C)C,mutagenic
+SCC(C(=O)O)NC(=O)C(S)(C)C,non-mutagenic
+c1ccc2c(c1)ccc1c2ccc2c1c1ccccc1cc2,mutagenic
+Clc1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+Cc1nc2c(nc1C)ccc1c2nc(n1C)N,mutagenic
+[O-][N+](=O)c1ccccc1N,non-mutagenic
+c1ccc[nH]1,non-mutagenic
+FC(I)(F)F,mutagenic
+Cc1nc2c(nc1C)ccc(c2C)N,mutagenic
+COC1=CC(=O)C(=O)C(=C1)C(C)(C)C,non-mutagenic
+[O-][N+](=O)c1cc(N)c(c(c1)N)C,mutagenic
+O[C@H]1C[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)[C@@H](C)C(=O)O1)C,mutagenic
+N#Cc1cc(c2ccncc2)c(nc1O)C,non-mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+OCc1ccc(cc1)NNC(=O)C,mutagenic
+Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl,non-mutagenic
+CC(=O)OC1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,mutagenic
+Cc1cc(ccc1N=Nc1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)N=Nc1c(N)c(C)cc(c1N)S(=O)(=O)O,mutagenic
+NNc1ccc(cc1)[N+](=O)[O-],mutagenic
+CC[C@H]([C@@H](CO)C)C,non-mutagenic
+[O-][n+]1ncc2c(c1)cccn2,non-mutagenic
+Nc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)N,mutagenic
+[O-][n+]1cccc2c1C=CC1C2O1,non-mutagenic
+Cl/C=C\Cl,non-mutagenic
+CC(=O)Nc1cccc(c1)O,non-mutagenic
+O=C1CCC(N1)C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1,non-mutagenic
+Oc1ccc(cc1)/C=N/c1snc2c1cccc2,mutagenic
+O=Nc1ccc(cc1)C(=O)C,mutagenic
+OCc1cc2CC[C@H](Nc2cc1[N+](=O)[O-])CNC(C)C,mutagenic
+OOC(c1ccccc1)(C)C,mutagenic
+Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N,mutagenic
+OC(=O)CN(CC(=O)O)CC(=O)O,non-mutagenic
+COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C,non-mutagenic
+C[C@@H](c1ccccc1)CCc1ccccc1,non-mutagenic
+Nc1cc2nc3c(nc2cc1C)ccc(c3N)C,mutagenic
+CS(=O)C,non-mutagenic
+CNC(=O)c1ccccc1,non-mutagenic
+O=CNNc1scc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
+COCCOC,mutagenic
+Oc1cccc2c1ccc1c2c2c([nH]1)ccc1c2cccc1,mutagenic
+COP(=O)(O)O,non-mutagenic
+CCCCOC(=O)C,non-mutagenic
+ClC1=C(Cl)C(=C(C1(Cl)C1(Cl)C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,mutagenic
+OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F,non-mutagenic
+ClCc1ccc(cc1)OC,non-mutagenic
+ClC(C(=O)C(Cl)Cl)Cl,mutagenic
+O=C1Cc2cc3cc(ccc3cc2C(C1O)O)[N+](=O)[O-],non-mutagenic
+CC[C@H]1CO1,mutagenic
+Cc1nc2c(nc1C)c(C)c(c1c2nc(n1C)N)C,mutagenic
+C=CN=Nc1ccccc1,mutagenic
+CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2,non-mutagenic
+CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4,non-mutagenic
+Oc1ccc(cc1)/C=C/C(=O)c1ccccc1,non-mutagenic
+O=C(NC(C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,non-mutagenic
+Oc1ccc(c(c1)O)O,mutagenic
+CNC=O,non-mutagenic
+Fc1cccc2c1ccc1c2nccc1,mutagenic
+OCC1OC(CC1O)n1cc(O)c(nc1=O)N,non-mutagenic
+O=c1oc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],mutagenic
+CC(C(=O)NCc1ccccc1)NCc1ccccc1,non-mutagenic
+O=C(C(C)(C)C)C1C(=O)c2c(C1=O)cccc2,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)C)C,mutagenic
+Cc1ccc2c(c1O)NC(O)C1N(C2=O)C=C(C1)/C=C/C(=O)N,mutagenic
+COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O,non-mutagenic
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)N=N#N,mutagenic
+O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1,mutagenic
+C1CCc2c(C1)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,mutagenic
+OC(=O)C1OC(O/N=C(/c2ccccc2)\N)C(C(C1O)O)O,non-mutagenic
+CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,non-mutagenic
+O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,mutagenic
+Clc1ccc(c(c1)C(=O)O)Cl,non-mutagenic
+CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1,non-mutagenic
+[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4ccc3,mutagenic
+ClCc1ccc(cc1)OC(=O)C,mutagenic
+Oc1[nH]cnc2-c1cnn2,non-mutagenic
+Nc1ccccc1O,mutagenic
+O=NN1CCSCC1,mutagenic
+CC1(CO1)C=C,non-mutagenic
+CNC1Cc2cccc3c2c(C1)ccc3,mutagenic
+Nc1ccc2c(c1)cc1c([n+]2C)cccc1,mutagenic
+Oc1cc2ccccc2c2c1c1ccccc1cc2,non-mutagenic
+C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO,mutagenic
+Nc1ncnc2c1ncn2Cc1ccccc1,mutagenic
+Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N,mutagenic
+CC(CON=O)C,mutagenic
+ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl,mutagenic
+CCOC(/C=C(\CCC=C(C)C)/C)OCC,non-mutagenic
+CCCc1ccc2c(c1)OCO2,non-mutagenic
+OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O,non-mutagenic
+CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,mutagenic
+Nc1ccc(c2c1cccc2)N,mutagenic
+Cl/C=C(/C(Cl)Cl)\Cl,mutagenic
+CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C,non-mutagenic
+ClCCN(C(=O)NC(C(C(C(CO)O)O)O)C=O)N=O,mutagenic
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O,mutagenic
+Oc1cccc(c1)O,non-mutagenic
+CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,mutagenic
+Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N,non-mutagenic
+O=Cc1ccc2-c1cc(ccc2C)C(=C)C,mutagenic
+COc1ccc2c(c1)c1oc(=O)ccc1c(c2)[N+](=O)[O-],mutagenic
+OC1C=C2CC=C3C(C2(CC1O)C)CC(C1(C3CC=C1C(=O)C)C)O,non-mutagenic
+OC(=O)c1c(Cl)cccc1Cl,non-mutagenic
+O=C(NC(C(=O)NCC(=O)O)CSC(=O)NC(C)(C)C)CCC(C(=O)O)N,non-mutagenic
+CC(=O)Nc1ccc(cc1)C(=O)O,non-mutagenic
+[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],non-mutagenic
+[O-][N+](=O)/C=C/c1ccco1,non-mutagenic
+COC1=CC(=O)C=CC1=O,non-mutagenic
+O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1OC1,mutagenic
+CN(c1ccc(cc1)N=Nc1ccccc1)OC(=O)C,mutagenic
+C/C=C/c1ccc(cc1OC)OC,non-mutagenic
+BrCC1=C(Cl)C(=O)OC1,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c(C)ccc2,mutagenic
+ClCCN([P@]1(=O)OCC[C@H](N1)O)CCCl,mutagenic
+N#CC1(O)CCCCC1,non-mutagenic
+ONC(=O)c1ccc(c(c1)O)O,mutagenic
+CC(CC1NC(=O)CNC1=O)C,non-mutagenic
+c1ccc(cc1)/C=C/c1ccccc1,non-mutagenic
+[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,mutagenic
+Nc1nc(nc2c1ncn2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],mutagenic
+Brc1c(O)c(Br)c(c(c1Br)Br)Br,non-mutagenic
+C[C@H](COC(C)(C)C)O,mutagenic
+O=C1N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N([C@H](C(=O)O[C@H]([C@@H]1NC(=O)c1c2-c(oc3c(n2)c(ccc3C)C(=O)N[C@H]2[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C(=O)[C@H]3N(C(=O)[C@@H](NC2=O)C(C)C)CCC3)C)c(c(=O)c1N)C)C)C(C)C)C,non-mutagenic
+O=NN1CCCCCCC1,mutagenic
+Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O,non-mutagenic
+O=C1NC(=O)NC(=O)C1(O)O,non-mutagenic
+OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,non-mutagenic
+CC[C@H]([N+](=O)[O-])CO,non-mutagenic
+ClCCNc1ccc(cc1)CCCC(=O)O,mutagenic
+Cc1ccc(cc1)Cl,non-mutagenic
+OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1cccc2c1c(=O)cc(o2)C(=O)O,non-mutagenic
+Fc1cc2cccnc2c2c1cccn2,mutagenic
+Cc1cc(C)c2c(c1N)nsn2,mutagenic
+ONc1cccc(c1)c1ccccc1,non-mutagenic
+Nc1ccc2c(c1S(=O)(=O)O)cccc2,mutagenic
+OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,non-mutagenic
+OC(=O)CCCc1c[nH]c2c1cccc2,non-mutagenic
+C1C=Cc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,mutagenic
+Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],mutagenic
+Clc1cc(Cl)c(c(c1)Cl)O,non-mutagenic
+Cc1ccco1,non-mutagenic
+C=CCNCC=C,non-mutagenic
+[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,non-mutagenic
+OC1COC(C(C1O)O)Nc1ccc(cc1)C(=O)O,non-mutagenic
+O=C1C=Cc2c(C31OC3(C)C(=O)C)cccc2,non-mutagenic
+CCc1c2ccc3c(c2c(c2c1cccc2)CC)cccc3,non-mutagenic
+CC(=O)c1ccc[nH]1,mutagenic
+COc1cc(N)c(cc1N)OC,mutagenic
+c1ccc2c(c1)Sc1c(O2)cccc1,non-mutagenic
+[O-][N+](=O)c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,mutagenic
+COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1O)O)O,mutagenic
+C=Cc1cccnc1,non-mutagenic
+O=C(Cc1ccccc1)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,non-mutagenic
+Nc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O,non-mutagenic
+OCCSN=O,mutagenic
+O=NN1CCNC1=O,mutagenic
+CCC1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,non-mutagenic
+C/C=C/Cl,mutagenic
+Nc1c(N=Nc2ccc(cc2)c2ccc(cc2)N=Nc2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,mutagenic
+[O-][N+](=O)c1ccc(cc1)OC[C@@H]1OC1,mutagenic
+c1ccc2c(c1)c1sc3c(c1cc2)cccc3,mutagenic
+[O-][N+](=O)c1cc(ccc1Nc1ccccc1O)[N+](=O)[O-],mutagenic
+c1cc2ccc3c4c2c(c1)ccc4ccc3[C@H]1OC1,mutagenic
+CC([N+](=O)[O-])C,mutagenic
+OCC(COP(=O)(O)O)O,non-mutagenic
+O=C(c1cc(O)c(c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O,non-mutagenic
+CCN(N=O)CC,mutagenic
+CC(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1CC2C3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,non-mutagenic
+COC12OOC2(C)Oc2c1cccc2,mutagenic
+COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,non-mutagenic
+O=NN(C(=O)N)C[Si](C)(C)C,mutagenic
+BrCC(CBr)Cl,mutagenic
+Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],mutagenic
+CC(OC(=O)C[C@](C(=O)O)(CC(=O)O)O)C,non-mutagenic
+OC[C@@H]([C@H]1OC(=C(C1=O)O)O)O,non-mutagenic
+O[C@@H]1[C@@H](O)C=C2c3c1cccc3-c1c2ccc2c1cccc2,mutagenic
+CN(CNc1nnc(o1)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
+C1COC1=O,mutagenic
+NC(=O)c1ccccc1O,non-mutagenic
+CC1CCN(CC1)N=O,mutagenic
+C[Si](c1ccc(cc1)[Si](CCCOCC1OC1)(C)C)(CCCOCC1OC1)C,mutagenic
+CC(OC[C@@H]1OC1)(C)C,mutagenic
+Clc1ccc(c(c1)Cl)C(=O)Cl,mutagenic
+Cc1ccc(c(c1)C)O,mutagenic
+CC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,mutagenic
+NCCCCCCCCCCC(=O)O,non-mutagenic
+NCCCl,mutagenic
+[O-][n+]1cccc2c1c(O)ccc2,non-mutagenic
+CCCCc1ccc(cc1)/N=C\c1ccc(cc1)OC,mutagenic
+Cn1cnc2c1c(=O)[nH]c(=O)n2C,non-mutagenic
+CC(CC(=O)Nc1ccc(cc1)O)O,non-mutagenic
+OC(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(C1)C)O)C,non-mutagenic
+O=C1CCCCC1=O,mutagenic
+CCC/C=C/C=O,mutagenic
+[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+OC(=O)C(CCl)Cl,non-mutagenic
+C=CC=O,mutagenic
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Br,mutagenic
+CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=C(C1=O)O)O)O,non-mutagenic
+OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I,non-mutagenic
+O=C1OCCN1P(=O)(N1CCOC1=O)Cl,mutagenic
+ClC1=C(Cl)C(=O)OC1,mutagenic
+Clc1cc2Oc3cc(ccc3Oc2cc1Cl)[N+](=O)[O-],mutagenic
+NC(C(=O)O)CSC(C(C(F)F)(F)F)(F)F,non-mutagenic
+COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC,non-mutagenic
+COC(=O)c1ccco1,non-mutagenic
+OCc1ccc(cc1)O,non-mutagenic
+CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,non-mutagenic
+c1ccc(nc1)c1cccc(n1)c1ccccn1,mutagenic
+Nc1ccc(cc1)/C=C/c1cccc(c1)Cl,mutagenic
+Clc1ccc(cc1)S(=O)(=O)C,non-mutagenic
+C[n+]1cccc(c1)OC(=O)N(C)C,non-mutagenic
+CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,non-mutagenic
+c1ccc2c(c1)c1c(cn2)cnc2c1cccc2,non-mutagenic
+C=CC#N,mutagenic
+COC(=O)Nc1nc2c([nH]1)ccc(c2)O,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NO,mutagenic
+CCN(c1ccc(cc1)N=Nc1ccccc1)CC,non-mutagenic
+CCOCCOC(=O)/C=C\c1ccc(cc1)OC,non-mutagenic
+Nc1nc2c([nH]1)cccc2,non-mutagenic
+OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N,non-mutagenic
+O=C(OC(C)(C)C)CN=N#N,mutagenic
+[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cccc1,mutagenic
+[O-][N+](=O)c1cccc(c1N)N,mutagenic
+CCN(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,mutagenic
+OC[C@@H]1CO[C@H](O1)[C@@H](I)C,mutagenic
+Cc1cc([N+](=O)[O-])c(c2c1[nH]c1c2cccc1)C,mutagenic
+O=C1C2OC2C2c3c1c(O)ccc3C1c3c2ccc(c3C(=O)C2C1O2)O,mutagenic
+CCCCCCOC(=O)C(=C)C,non-mutagenic
+CS(=O)(=O)OCCc1ccc(cc1)OCc1ccccc1,mutagenic
+O=CC1C(=CCC2C1(C)CCCC2(C)C)C=O,non-mutagenic
+Nc1ccc(cc1)Br,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,mutagenic
+Cc1ccc2c(c1)c(C)c1c(-c3ccccc3C(C1O)O)n2,non-mutagenic
+Nc1cc2c(c3c1cccc3)ccc1c2cccc1,mutagenic
+CCCCON(C(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)C,mutagenic
+NC(C(=O)O)CSc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,non-mutagenic
+Cc1ccccn1,non-mutagenic
+Clc1ccc(c(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,non-mutagenic
+Cn1c(N)nc2c1cc(cn2)c1ccccc1,mutagenic
+Cc1ccc2c(c1)nc1c(c2)ccc2c1cccc2,mutagenic
+CNCCCC(=O)O,non-mutagenic
+O=C/C=C\c1ccccc1,mutagenic
+ClC(Cl)(Cl)Cl,non-mutagenic
+OC/C=C/c1ccccc1,non-mutagenic
+O=C1CCCO1,non-mutagenic
+Cc1ccc2c(c1C)c1ccccc1cc2,non-mutagenic
+OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,non-mutagenic
+Cc1cn(CC(CN=N#N)O)c(=O)nc1OC,mutagenic
+[O-][N+](=O)NC,non-mutagenic
+CC(=CCC1CCCC1=O)C,non-mutagenic
+Fc1ccc2c(c1F)cccn2,mutagenic
+Nc1cc(C(=O)O)c(c(c1)S(=O)(=O)O)O,non-mutagenic
+CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,non-mutagenic
+Cc1c(C)c2ccccc2c2c1c(N)c1ccccc1n2,mutagenic
+O=CC1C(=CCC2C1(C)C(OC(=O)C)CC1C2(C)CCC2C1(C)CCCC2(C)C)C=O,non-mutagenic
+ClCCSCc1ccccc1,mutagenic
+ONc1cc(C)cc(c1)C,mutagenic
+Fc1cnc2c(c1)c(N)ccc2,mutagenic
+ClCCN(c1ccc(cc1)CCCNc1c2ccccc2nc2c1cccc2)CC,mutagenic
+C1CNCCO1,non-mutagenic
+Cc1ccc(cc1)N=Nc1c(O)ccc2c1cccc2,non-mutagenic
+O=Nc1cc2c(c3c1cccc3)ccc1c2cccc1,mutagenic
+S=C=Nc1cccc2c1cccc2,mutagenic
+CNC(=O)Oc1cc2ccccc2c2c1cccc2,mutagenic
+Oc1cc2C[C@@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O,non-mutagenic
+c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,mutagenic
+Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+OC(COc1ccc(cc1)NC(=O)C)CNC(C)C,non-mutagenic
+O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C,non-mutagenic
+OCC1OC(OC23C=C(C)C4(C(C3C(=O)C(C2)(C)C)(C)O)CC4)C(C(C1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C,mutagenic
+CO/C(=C\C(=O)O)/C(=O)C(=C)C,mutagenic
+CO/C(=C\C(=O)O)/C(=O)C(=C)C,non-mutagenic
+O=C1CCc2c1c1c(cc2)ccc2c1cccc2,non-mutagenic
+CCCCOCCCC,non-mutagenic
+CCNC(=N)N([N+](=O)[O-])N=O,mutagenic
+CNc1ccc2c(c1C)nc(cn2)c1ccccc1,mutagenic
+CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,non-mutagenic
+Cn1cnc2c1c(=O)n(C)c(=O)n2C,non-mutagenic
+CN1CCc2c3C1C(O)c1ccccc1-c3c1c(c2)OCO1,mutagenic
+CC(=C)C,non-mutagenic
+O=c1cc(C)c2c(o1)c1OC3(C(c1cc2)(C)OO3)C,mutagenic
+O=Cc1ccc(cc1)Cl,non-mutagenic
+CCCC(=O)OCc1ccc(cc1)[N+](=O)[O-],mutagenic
+O=C(C(Br)C)NC(C)(C)C,non-mutagenic
+OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C,non-mutagenic
+Oc1cccc2c1ccc1c2c2c([nH]1)cc(c1c2cccc1)[N+](=O)[O-],mutagenic
+OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,mutagenic
+Oc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,mutagenic
+Oc1c2-c3ccccc3-c3c2c2c4c1cccc4ccc2cc3,non-mutagenic
+NNC(=O)c1[nH]c2c(c1N)cccc2,mutagenic
+CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3cn2)CC,mutagenic
+C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C,non-mutagenic
+CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC,mutagenic
+CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,non-mutagenic
+CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC,non-mutagenic
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,non-mutagenic
+Clc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+Nc1ccc2c(c1)[nH]c1c2cccc1,mutagenic
+N[C@@H](c1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3,mutagenic
+CC(=C)C1CO1,non-mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F,mutagenic
+O=C1c2ccccc2-c2c1c1ccccc1cc2,non-mutagenic
+C[C@]12CC[C@H](CC1)C(O2)(C)C,non-mutagenic
+CCN(C(=S)SSC(=S)N(CC)CC)CC,non-mutagenic
+CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F,mutagenic
+BrCC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],mutagenic
+Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O,non-mutagenic
+CN(c1[nH]cnc2-c1ncn2)C,mutagenic
+ClC(C(C(F)(F)F)(F)F)Cl,non-mutagenic
+O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1,non-mutagenic
+Nc1cccc2c1nc1cccc(c1n2)N,mutagenic
+ClCCN(C(=O)NCc1cnc(nc1N)C)N=O,mutagenic
+CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+C1=C[C@H]2[C@@H](C1)[C@@H]1C=C[C@H]2C1,non-mutagenic
+COCCOCCOCCOC,mutagenic
+OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,non-mutagenic
+COC(=O)C(CSCCCl)N,mutagenic
+c1ccc(cc1)N=Nc1ccccc1,mutagenic
+Nc1ccccc1Cl,non-mutagenic
+ClCCOP(=O)(OCCCl)OCCCl,non-mutagenic
+OC(=O)[C@H]1[C@H]2[C@]3([C@@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O,non-mutagenic
+CCC1=C(CC2NCCc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC,non-mutagenic
+Clc1ccc2c(c1)c1ccccc1o2,mutagenic
+OC(=O)COc1ccc(cc1Cl)Cl,non-mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2,non-mutagenic
+CCCCCCCCOc1ccc(cc1)C(=O)O,non-mutagenic
+ClCCl,mutagenic
+Cc1cccc2c1-c1cc3ccccc3cc1C1C2N1,mutagenic
+N#CCc1cn(c2c1cccc2)N=O,mutagenic
+CC(CC(=O)C)C,non-mutagenic
+OC(=O)COc1ccc(cc1)Cl,non-mutagenic
+COc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC,mutagenic
+ClC(=O)c1ccc(cc1)C(=O)Cl,mutagenic
+CCCCCCCCC(=O)OCC=C,non-mutagenic
+Clc1cccc(c1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)Cl,mutagenic
+OC(=O)c1cccc(c1N)O,non-mutagenic
+ClC1c2cc3ccccc3c3c2c2c1cccc2cc3,mutagenic
+COC(=O)c1nc(c2ccc3c(n2)C(=O)C=CC3=O)c2c(c1)c1ccccc1[nH]2,mutagenic
+c1ccc2c(c1)ccc1c2cccn1,mutagenic
+ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC,mutagenic
+C[C@H](C[N+](NC(=O)C(=C)C)(C)C)O,non-mutagenic
+ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl,mutagenic
+COc1cc2cccnc2c(c1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)C(CC)CCOCN1C=CN(C1/C=N/O)C,non-mutagenic
+CN(CCN(c1ccccn1)Cc1cscc1)C,non-mutagenic
+CCOC(=O)C(=O)C,non-mutagenic
+Clc1ccc(cc1)Br,non-mutagenic
+CCC(=O)C,non-mutagenic
+COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,mutagenic
+O=C1CCc2c(O1)cccc2,non-mutagenic
+N#C/C=C\C#N,non-mutagenic
+Brc1ccc(cc1)C(=O)C1OC1c1ccccc1,non-mutagenic
+OC[C@@H](CI)O,mutagenic
+CCCCC[C@H](OC(=O)c1cccc(c1)C(=O)O[C@@H](CCCCC)CC)CC,non-mutagenic
+COC(=O)[C@@]1(O[C@@]1(C)[C@@H](C(C)C)O)C(=O)N,mutagenic
+Cc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+c1ccc2c(c1)Oc1c(O2)cccc1,non-mutagenic
+[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Cc1cccc2c1ccc1c2cccc1,mutagenic
+Cc1ccc(c(c1)C)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,mutagenic
+OOCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,mutagenic
+OCc1c2cc(C)ccc2nc2c1ccc1c2cccc1,mutagenic
+OC(=O)c1ccccc1N,non-mutagenic
+OCC(=O)C1(O)CC(OC2CC(N)CC(O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,mutagenic
+[O-][N+](=O)c1cccc(c1O)N,non-mutagenic
+COc1c(O)cc2c3c1-c1ccccc1CC3N(CC2)C,mutagenic
+CC1(C)C2CC3C(C1C2)(C)O3,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)n(C)c1c2cccc1,mutagenic
+CC(=O)Nc1ccc2c(c1)cccn2,mutagenic
+Oc1cccc2c1C(=O)c1cccc(c1C2=O)O,mutagenic
+OC(=O)C1CC(N(C1(C)C)O)(C)C,non-mutagenic
+OCCN(c1ccc(cc1)N=Nc1ccc(nc1)N(CCO)CCO)CCO,non-mutagenic
+CCCCCN(CCCCC)CCCCC,non-mutagenic
+COc1cc(OC)c2c(c1)OC1C2C2OC2O1,mutagenic
+Clc1nncc2c1nccc2,mutagenic
+CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C,non-mutagenic
+Cc1cccc(c1)C,non-mutagenic
+O[C@@H](COc1cccc2c1cccc2)CNC(C)C,non-mutagenic
+OCc1ccc2c(c1)nc1c(c2CO)ccc2c1cccc2,non-mutagenic
+Clc1ccc(c(c1)[N+](=O)[O-])N,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCCC,mutagenic
+BrCc1ccc(cc1)CBr,non-mutagenic
+O=CNc1ccc(cc1)Oc1ccc(cc1Cl)Cl,mutagenic
+OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)F,non-mutagenic
+Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(O)nc2c1cccc2,non-mutagenic
+Clc1nncc2c1cncc2,non-mutagenic
+Sc1ccccc1,non-mutagenic
+Clc1cccnc1,non-mutagenic
+Clc1ccc(cc1)SCc1ccc(cc1)Cl,non-mutagenic
+C/C(=N/O)/C(=O)C,non-mutagenic
+BrCBr,mutagenic
+NCCCN(CC)CC,non-mutagenic
+N#C/C(=C\C(C(C(c1ccc(cc1)F)C#N)c1ccccc1)C)/c1ccc(cc1)F,non-mutagenic
+COc1c(Cl)c(Cl)c(c(c1Cl)Cl)[N+](=O)[O-],non-mutagenic
+O=C1C=C(N2CC2)C(=O)c2c1[nH]c(C)c1-c2nc2c1cccc2,mutagenic
+CC(C(CBr)Br)Cl,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1O)[N+](=O)[O-])O,non-mutagenic
+CN(c1nc(nc(n1)N(C)C)N(C)C)C,non-mutagenic
+C1CCCCC1,non-mutagenic
+OCC(C(C(C1SCCN1N=O)O)O)O,non-mutagenic
+CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,non-mutagenic
+c1ccc2-c3cc4c(nc3C3C(c2c1)O3)ccc1c4cccc1,mutagenic
+Cc1ccc(cc1)N=NN(C)C,mutagenic
+C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C,non-mutagenic
+Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],mutagenic
+O=NN(Cc1cccc(c1)C#N)C,mutagenic
+c1nccs1,mutagenic
+Cc1cc2cccc3-c4c(-c(c1)c23)cc1ccccc1c4,mutagenic
+Clc1ccncc1,non-mutagenic
+C[C@H](COC[C@H](O)C)O,non-mutagenic
+CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)c1ccccc1)cccc3,non-mutagenic
+O=C1CCc2c1c(C)c(C)c1c2ccc2c1cccc2,mutagenic
+NC[C@H](N)C,non-mutagenic
+CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O,non-mutagenic
+OC1C=Cc2c(C1O)c(Br)c1c(c2)c2ccccc2cc1,non-mutagenic
+OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N,non-mutagenic
+Oc1cccc2c1c1cc3ccccc3cc1c1c2cccc1,non-mutagenic
+OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN(CCCNC(=N)CC2CCC(CC2)Cl)C)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(C(=O)N)CNCC(C(=O)N)N)c2c[nH]cn2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,mutagenic
+CC[N+](=C1C=CC(=C(c2ccc(cc2S(=O)(=O)O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,non-mutagenic
+Fc1cccc2c1cccn2,mutagenic
+Clc1ccc(c(c1)N)C,non-mutagenic
+O1CCOCCOCCOCCOCCOCCOCC1,non-mutagenic
+OC(COc1ccccc1C1CCCC1)CNC(C)(C)C,mutagenic
+S1CC1,mutagenic
+C1OC(=O)C=C1,non-mutagenic
+O=NN(C1OCC(C(C1O)O)O)CCc1c[nH]c2c1cccc2,mutagenic
+NNC(=O)CN(c1ccc2c(c1)cccc2)C,non-mutagenic
+COc1nsc2c1ccc(c2)[N+](=O)[O-],mutagenic
+CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)C(C)C,non-mutagenic
+[O-][N+](=Nc1ccc2-c3c(Cc2c1)cccc3)c1ccc2-c3c(Cc2c1)cccc3,non-mutagenic
+CCC(=O)C(=O)C,non-mutagenic
+CCCCC#N,non-mutagenic
+ON(c1ccc(cc1)Br)C(=O)C,non-mutagenic
+ONc1c(C)cccc1C,mutagenic
+Cc1cc(O)c(c(=O)o1)C(=O)C,non-mutagenic
+c1ccc2-c3c([C@H]4[C@@H](c2c1)O4)ccc1c3cccc1,mutagenic
+CC(C[C@H](Nc1ccc(cc1)Nc1ccccc1)C)C,non-mutagenic
+BrCc1c2ccc3c(c2cc2c1cccc2)cccc3,mutagenic
+C1Cc2c(C1)c1ccc3c(c1cc2)cccc3,non-mutagenic
+CC(C1CCC2(CC1)OC2)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)cccc2C,mutagenic
+COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC,non-mutagenic
+CCC(COC(=O)c1ccccc1C(=O)O)CCC(O)C,non-mutagenic
+CC1c2ccccc2-c2c1cc(C)c(c2)C,mutagenic
+Cc1c2ccccc2c(c2c1cccc2)C,mutagenic
+OC(=O)Cc1c[nH]c2c1cc(O)cc2,non-mutagenic
+N#CSCSC#N,non-mutagenic
+Nc1nc(C)c2c(c1C)[nH]c1c2cccc1,mutagenic
+[O-][N+](=O)c1cccc2c1nc1cccc(c1n2)[N+](=O)[O-],non-mutagenic
+[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O,mutagenic
+COc1ccc(cc1)/C=C/c1ccc(cc1)N,mutagenic
+OC1C(O)C(OC(C1O)C(=O)O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,non-mutagenic
+Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1c(c2)[N+](=O)[O-],mutagenic
+O=C(c1ccccc1)ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1,mutagenic
+O=C1c2ccccc2-c2c3c1nccc3cc1c2OCO1,mutagenic
+BrCC#C,mutagenic
+Cc1ccncc1,non-mutagenic
+NCCC(N)C,non-mutagenic
+CCCC(C(=O)O)CCC,non-mutagenic
+CC(=O)Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CCSCCOP(=S)(OC)OC,non-mutagenic
+CC(COS(=O)(=O)c1ccccc1)C,mutagenic
+N#N=NCCC(c1ccccc1)c1ccccc1,mutagenic
+[O-][N+](=O)c1ccc2c(c1)cccc2,mutagenic
+CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C,mutagenic
+CCNC(=S)NCC,non-mutagenic
+CCCC[C@H](CO)CC,non-mutagenic
+Oc1ccc(cc1)OP1(Oc2ccc(cc2)O)NP(Oc2ccc(cc2)O)(Oc2ccc(cc2)O)NP(N1)(Oc1ccc(cc1)O)Oc1ccc(cc1)O,non-mutagenic
+ClCCNC(=O)Sc1[nH]cnc2-c1ncn2,mutagenic
+CCCCCCCCCCCCC=C,non-mutagenic
+N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N,mutagenic
+O=C(c1[nH]c2c(c1N)cccc2)N/N=C/c1ccccc1,non-mutagenic
+CCOC1=CC(c2ccccc2)(c2ccccc2)N(c2c1cccc2)O,non-mutagenic
+CN(CCCNc1c2ccccc2nc2c1c(ccc2C)[N+](=O)[O-])C,mutagenic
+[O-][N+](=O)c1cccc2c1[nH]c1c2cccc1,mutagenic
+CCON(C(=O)c1ccccc1)OC(=O)C,mutagenic
+Nc1cccc2c1cc1ccccc1n2,mutagenic
+O=c1oc2cccc3c2c2c1cc1ccccc1c2cc3,mutagenic
+Brc1ccc(cc1)NC(=O)c1cc(Br)cc(c1O)Br,non-mutagenic
+O=Cc1ccccc1,non-mutagenic
+CCCCCCCCCCCC=C,non-mutagenic
+CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O,non-mutagenic
+CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C,non-mutagenic
+CC(=O)OCc1ccccc1,non-mutagenic
+OCCNc1ccc(cc1)N=Nc1ccc(cc1)NCCO,mutagenic
+COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,mutagenic
+COC(=O)c1ccccc1C(=O)OC,non-mutagenic
+BrCc1cccc(c1)CBr,non-mutagenic
+c1ccc(cc1)[Se][Se]c1ccccc1,mutagenic
+Clc1cccc(c1O)Cl,non-mutagenic
+Cc1cc2cc3ccccc3cc2c2c1cccc2,mutagenic
+ClC(C(=O)N1CCN(C1=O)c1ncc(s1)[N+](=O)[O-])Cl,mutagenic
+OC(CO)CN=N#N,mutagenic
+Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,mutagenic
+CCc1ccc2-c3c(-c4c2c1ccc4)cccc3,non-mutagenic
+O=C1CCc2c1cc(c1c2ccc2c1cccc2)C(F)(F)F,mutagenic
+O=C1NC(=O)[C@@H]2[C@H]1CC=CC2,non-mutagenic
+CN1CCC[C@@H]1c1cccnc1,non-mutagenic
+Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,mutagenic
+NC(=S)c1c(Cl)cccc1Cl,mutagenic
+CC(=O)N(c1snc2c1cccc2)C,non-mutagenic
+c1ccc(cc1)/C=N/c1snc2c1cccc2,non-mutagenic
+c1cc(OCC2CO2)c2c(c1)cns2,mutagenic
+OCNC(=O)NCO,mutagenic
+OC1C(O)C(O)COC1N(c1ccc(cc1)C)N=O,mutagenic
+CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+CCNCC,non-mutagenic
+C1O[C@H]1C=O,mutagenic
+COc1cc(ccc1NC(=O)C)NC(=O)C,non-mutagenic
+CC(c1ccc(cc1)OC[C@@H]1OC1)(c1ccc(cc1)OC[C@@H]1OC1)C,mutagenic
+[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,mutagenic
+CN([C@H]1C(=O)C(=C([C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C(=O)N)C,non-mutagenic
+CC1(CO1)C1CO1,mutagenic
+ClCc1ccc(cc1)C,non-mutagenic
+COC1=CC(=O)C=C/C/1=N\c1c2ccccc2nc2c1cccc2,non-mutagenic
+CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C,mutagenic
+CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C,non-mutagenic
+OC[C@@H](CBr)Br,mutagenic
+Nc1ccc(c(c1)O)[N+](=O)[O-],mutagenic
+ClCc1ccc2c3c1-c1ccccc1-c3ccc2,mutagenic
+Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,mutagenic
+Nc1ccc2c(c1)nc1c(n2)cccc1,mutagenic
+O[C@H](C(=O)c1ccccc1)c1ccccc1,non-mutagenic
+OCCOC(=O)C=C,non-mutagenic
+CC(=O)CCC(=O)C,non-mutagenic
+[O-][N+](=O)c1cccc2c1cccc2C,mutagenic
+OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O,non-mutagenic
+O=NN(Cc1ccccc1)Cc1ccccc1,non-mutagenic
+COc1ccc(cc1N)NOS(=O)(=O)O,mutagenic
+O1CCN(CC1)Sc1nc2c(s1)cccc2,non-mutagenic
+CC[C@]1(OCCc2c1n(C)c1c2cccc1)CC(=O)O,non-mutagenic
+NC(C(S)(C)C)C(=O)O,mutagenic
+O[C@@H](COc1cccc2c1OC[C@H](C2)O[N+](=O)[O-])CNC(C)C,non-mutagenic
+O=C1CCCCC1,non-mutagenic
+ClCCNC(=O)N(CCCl)N=O,mutagenic
+c1ccc2-c3ncsc3CCc2n1,non-mutagenic
+COC(=O)/C(=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC)/Br,non-mutagenic
+O=C(c1ccccc1)Nc1ccc2-c3c(Cc2c1)cccc3,mutagenic
+CC(c1ccccc1)Cl,non-mutagenic
+CN(CCNC(=O)c1cccc2c1Nc1ccccc1O2)C,mutagenic
+N1CCc2c(C1)cccc2,non-mutagenic
+CCCCc1cc(C)cc(c1O)CCCC,non-mutagenic
+C1CCC2C(C1)c1ccccc1CC2,non-mutagenic
+CC(CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C1=O)C)C,non-mutagenic
+COC(=O)C(NC(=O)C)CSCC(Br)C,mutagenic
+OCCN(c1ccc(c(c1)C)N=Nc1cccnc1)CCO,non-mutagenic
+CN(CCNC(=O)c1cccc2c1nc1ccccc1c2N)C,mutagenic
+ONc1ccc(c(c1)[N+](=O)[O-])C,non-mutagenic
+COc1cc(C=C)ccc1O,non-mutagenic
+CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O,non-mutagenic
+CCCCC(COC(=O)c1ccc(cc1)N(N=O)C)CC,non-mutagenic
+COP(=O)(OC)O,non-mutagenic
+[O-][N+](=O)c1ccccc1C(=O)C,non-mutagenic
+Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C,mutagenic
+OC(c1c(C)cccc1[N+](=O)[O-])O,mutagenic
+Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,non-mutagenic
+Oc1[nH]nc2c1cccc2,non-mutagenic
+CN1CCNCC1,non-mutagenic
+O=c1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c(=O)n1c3nc2c1cccc2,mutagenic
+c1ccc2c(c1)ccc1c2ccc2c1ccnc2,mutagenic
+[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Cc1ccc2c(c1)cccc2,non-mutagenic
+[O-][N+](=O)c1ccc2-c3ccccc3CCc2c1,mutagenic
+CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,mutagenic
+CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,non-mutagenic
+OCN=N,mutagenic
+CN(C)C,non-mutagenic
+NC1CCCCC1,non-mutagenic
+CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl,mutagenic
+CCN(C(=S)SSCC(C(=O)O)NC(=O)C)CC,non-mutagenic
+COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC,non-mutagenic
+O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1,non-mutagenic
+C(C1OC1)CC1OC1,mutagenic
+CCCCCN(CCCCO)N=O,mutagenic
+CC(=O)Nc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+Clc1ccc2c(c1)cc1c(c2)cccc1,mutagenic
+[O-][N+](=O)[CH-]CCCC,non-mutagenic
+Cc1cc2c(nc1N)[nH]c1c2cccc1,mutagenic
+COc1ccc(cc1)CN(c1ncccn1)CCN(C)C,non-mutagenic
+CC(C(=O)N)Br,mutagenic
+Nc1cc2ccc3c4c2c(c1)ccc4ccc3,mutagenic
+NC(=N)N,non-mutagenic
+OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2[N+](=O)[O-],mutagenic
+NC(=O)CI,non-mutagenic
+Nc1cc(N)c(c(c1)[N+](=O)[O-])C,mutagenic
+CC(CNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
+CCCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,mutagenic
+O=Nc1cccc(c1)C,non-mutagenic
+COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1,mutagenic
+OCC1=C[C@@H]2CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,mutagenic
+OC(=O)c1occ(c1c1ccccc1)c1ccccc1,non-mutagenic
+O=C(c1ccccc1)Nc1snc2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc(cc1)Oc1ccccc1,mutagenic
+CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+O=C(OC(C)(C)C)Sc1nc(C)cc(n1)C,non-mutagenic
+Fc1ccc(c2c1ccc1c2nccc1)F,mutagenic
+CCOC(=O)CBr,mutagenic
+Cc1ccc(cc1)O,non-mutagenic
+COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Cc1cccc2c1c1cc3ccccc3cc1cc2,mutagenic
+[O-][N+](=O)c1cc(ccc1n1cnc2c1ncnc2N)[N+](=O)[O-],mutagenic
+Cc1c2ccccc2c(c2c1cccc2)[C@@H]1CO1,mutagenic
+CN(c1ccc(cc1)N)C,mutagenic
+N1[C@@H]([C@H]1c1ccccc1)c1ccccc1,mutagenic
+COc1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1c(N)ccc2c1c1ccccc1[nH]2,mutagenic
+CCCCN(CCO)N=O,mutagenic
+O=CC=O,mutagenic
+O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1,non-mutagenic
+OC(=O)C(=O)O,non-mutagenic
+CC[C@H](Nc1ccc(cc1)N[C@@H](CC)C)C,non-mutagenic
+O=C1CCc2c1cc(C)c1c2ccc2c1cccc2,mutagenic
+O=CCCCC=O,mutagenic
+OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2,mutagenic
+NC(=O)OCc1ncc(n1C)[N+](=O)[O-],mutagenic
+OCC1(CO1)C12OC2C2(C(=CC1=O)CCC(C2C)O)C,mutagenic
+ClCCN(CCCl)C,mutagenic
+O=C1C=CC(=O)c2c1cccc2,mutagenic
+OC(=O)Cc1cccc2c1cccc2,non-mutagenic
+O=C1CCC2(C(=C1)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C,non-mutagenic
+CNc1ccc2c(c1N)nc(cn2)C,non-mutagenic
+CN(C(=S)SSC(=S)N(C)C)C,mutagenic
+OCc1ccccc1,non-mutagenic
+Oc1c2c(ccc3c2OCCO3)nc2c1cccc2,mutagenic
+OCCCNC(=O)C(C(CO)(C)C)O,non-mutagenic
+BrCC(C)(C)C,non-mutagenic
+CCCCN([C@H](OC(=O)C)CCC)N=O,mutagenic
+OC1C2OC2c2c(C1O)cccn2,non-mutagenic
+c1ccc2c(c1)c(ccc2)CC1CO1,mutagenic
+CC(=O)Nc1cnc2c(c1)cccc2,non-mutagenic
+CCC(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+Clc1nncc2c1cccc2,non-mutagenic
+Cc1ccc(c(c1)[N+](=O)[O-])N,mutagenic
+CCN(c1ccc(cc1)N)CC,mutagenic
+CC1CCCC1,non-mutagenic
+Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O,non-mutagenic
+O[C@H]1C=Cc2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4c(cc3)[N+](=O)[O-],mutagenic
+c1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/SCC(CO)O,non-mutagenic
+COc1cc(ccc1OC)c1nc(c([nH]1)c1ccccc1)c1ccccc1,mutagenic
+O=NN1CCSC1C(C(C(C(O)C)O)O)O,non-mutagenic
+CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl,non-mutagenic
+CC(=CC1C(C1(C)C)C(=O)O)C,non-mutagenic
+Clc1cc(Cl)c(c(c1Cl)O)Cl,non-mutagenic
+COP(=O)(NC(=O)C)SC,non-mutagenic
+c1cnc2c(c1)ccc1c2cccn1,mutagenic
+COC(=O)COc1ccc(cc1Cl)Cl,non-mutagenic
+Oc1cccc2c1c(O)c1c(c2)cccc1O,non-mutagenic
+OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F,non-mutagenic
+O=NN1CCNCC1,mutagenic
+BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3,mutagenic
+CC(Cl)Cl,non-mutagenic
+[O-][N+](=O)c1ccc(o1)/C=N/N1CCCNC1=O,mutagenic
+O=C/C=C\c1ccccc1OC,mutagenic
+CCNc1snc2c1cccc2,non-mutagenic
+O=C1C=Cc2c(C1=O)ccc1c2c(C)c2ccccc2c1C,non-mutagenic
+CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,non-mutagenic
+CCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,non-mutagenic
+C=C[C@H](c1ccc(cc1)OC)OC(=O)C,mutagenic
+C/C=C/c1cc2OC(C)C(C(=O)c2c(=O)o1)O,non-mutagenic
+CC(=O)C(=O)C,mutagenic
+CC(=O)Nc1cc2Cc3c(-c2cc1Cl)cccc3,mutagenic
+OC(=O)/C=C\C(=O)O,non-mutagenic
+O=C1CCCC2=C1C(C)(C)C(C2(C)C)C,non-mutagenic
+ClCCCBr,mutagenic
+O=c1cc(n(n1c1ccccc1)C)C,non-mutagenic
+CC1(O)C=Cc2c3C1(O)CCc3c1c(c2)c2ccccc2cc1,mutagenic
+Cc1cc(C)cc(c1)O,non-mutagenic
+Clc1c(Cl)cnn(c1=O)S(=O)(=O)C,mutagenic
+C1CCC(CC1)NSc1nc2c(s1)cccc2,non-mutagenic
+OCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O,non-mutagenic
+COC(=O)C1=C(C)C(OC1=O)(C)O,non-mutagenic
+Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],mutagenic
+CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C,mutagenic
+Clc1cc(Cl)cc(c1)Cl,non-mutagenic
+CCOP(=S)(SCCl)OCC,non-mutagenic
+Oc1cnc2c(c1)cccc2,non-mutagenic
+CCCCCO,non-mutagenic
+OCc1ccc2c(c1)c(C)c1c(n2)c2C=CC(C(c2cc1)O)O,mutagenic
+Oc1ccc2c(c1)cc[nH]2,non-mutagenic
+COC1=C(CC)C(=O)c2c(C1=O)c(O)c(c(c2O)OC)OC,non-mutagenic
+CC(=O)NS(=O)(=O)c1ccc(cc1)N,non-mutagenic
+OCc1cc(ccc1O)C(CN(C(C)(C)C)Cc1ccccc1)O,mutagenic
+O/N=C/C(=O)Nc1ccccc1,non-mutagenic
+CC(C(=O)NCc1ccccc1)Br,mutagenic
+c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2,mutagenic
+Oc1c2ccccc2nc2c1cccc2,non-mutagenic
+CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C,non-mutagenic
+O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C,mutagenic
+Nc1ccc(c(c1)[N+](=O)[O-])O,mutagenic
+CC#N,non-mutagenic
+O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O,mutagenic
+Oc1ccc(c2c1nccc2)S(=O)(=O)O,mutagenic
+CCC(C(N(C(=O)C(C(C)C)NC(=O)C(N(C)C)C(C)C)C)C(CC(=O)N1CCCC1C(C(C(=O)NC(c1nccs1)Cc1ccccc1)C)OC)OC)C,non-mutagenic
+O=C1CCC(=O)N1c1ccc(c(c1Cl)Cl)Cl,non-mutagenic
+Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1,non-mutagenic
+Cl/C=C(/SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)\Cl,mutagenic
+CC(CCCCCOC(=O)Cc1ccc(cc1Cl)Cl)C,non-mutagenic
+O1CC1Cc1ccccc1,mutagenic
+N[C@H](C(=O)O)CS/C(=C/Cl)/Cl,mutagenic
+C=CCOC(=O)c1ccccc1C(=O)OCC=C,non-mutagenic
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,non-mutagenic
+Cc1cccc2c1c1ccc3c(c1cc2)cccc3,mutagenic
+CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],mutagenic
+NC(=O)Cc1cccc2c1cccc2,mutagenic
+NC(=O)Cc1cccc2c1cccc2,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)n1cnc2c1ncnc2N,mutagenic
+Cc1cc2n(C)c(nc2c2c1nccn2)N,mutagenic
+O=C(N(C)C)Nc1ccc(c(c1)Cl)C,non-mutagenic
+O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,mutagenic
+ClC[Si](C=C)(C)C,non-mutagenic
+c1ccc2c(c1)cc1c3c2[C@@H]2O[C@@H]2c2c3c(cc1)ccc2,mutagenic
+ONc1cccc(c1)C,mutagenic
+CCNc1nc(NCC)nc(n1)Cl,non-mutagenic
+C1CC2CCc3c(C42C(C1)O4)cccc3,non-mutagenic
+CNC(=O)Oc1ccccc1,non-mutagenic
+Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O,non-mutagenic
+Fc1c(F)c(F)c(c(c1Cl)F)Cl,non-mutagenic
+C=Cc1ccc(cc1)N,mutagenic
+COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC,non-mutagenic
+OC(C(F)(F)F)C(F)(F)F,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-],mutagenic
+CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],non-mutagenic
+Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C,non-mutagenic
+C/C=C/C1OC(=O)C=CC1O,non-mutagenic
+[O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-],mutagenic
+C1CCSCS1,mutagenic
+CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C,non-mutagenic
+Oc1c2ccccc2nc2c1cco2,non-mutagenic
+CN(CCNC(=O)c1cccc2c1nc(cc2)c1ccccc1)C,mutagenic
+[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1,mutagenic
+C(Sc1ccccc1)CSc1ccccc1,non-mutagenic
+Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C,non-mutagenic
+Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,mutagenic
+[O-][N+](=O)c1ccc2c(c1)cn[nH]2,mutagenic
+ClC(=O)OCC1c2ccccc2-c2c1cccc2,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2,mutagenic
+O=NN(CCCC(c1cccnc1)O)C,mutagenic
+O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br,non-mutagenic
+OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)O)C(C(C1O)O)O,mutagenic
+O=NN1CCN([C@H](C1)C)N=O,mutagenic
+c1cccnc1,non-mutagenic
+ClCCBr,mutagenic
+c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1,mutagenic
+ClC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+N#CCc1ccccc1[N+](=O)[O-],mutagenic
+NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O,non-mutagenic
+OCCC(CCC=C(C)C)C,non-mutagenic
+OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,mutagenic
+CCOC(=O)C,non-mutagenic
+CC(CN(C(=N)N[N+](=O)[O-])N=O)C,mutagenic
+OC(=O)Cc1c[nH]c2c1cccc2,non-mutagenic
+O=C1C=CC(=O)C(=C1)Cl,non-mutagenic
+ClCc1ccc(cc1)[N+](=O)[O-],mutagenic
+CCC#N,non-mutagenic
+CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C,non-mutagenic
+O1C=CC2C(C=C1)O2,non-mutagenic
+Nc1nc2c(n1C)ccc1c2nccc1,mutagenic
+COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC,non-mutagenic
+CC(NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(c1)C)C,non-mutagenic
+O1OC2c3c(C1c1c2cccc1)cccc3,non-mutagenic
+ClCc1cc2cc3ccccc3c3c2c2c1cccc2cc3,mutagenic
+CCC/C=N\O,mutagenic
+COC(=O)c1cc(ccc1N)c1ccc(c(c1)C(=O)OC)N,mutagenic
+CSC(/C=N\O)(C)C,non-mutagenic
+ClCC(=C)Br,mutagenic
+c1ccc2c(c1)c1cc3C=Cc4c3c(c1cc2)ccc4,mutagenic
+BrC[C@H]([C@@H]1CC[C@H]([C@H](C1)Br)Br)Br,non-mutagenic
+c1ccc2c(c1)scn2,non-mutagenic
+COCCOC(=O)c1ccccc1C(=O)OCCOC,mutagenic
+COC1OC1(C)C,mutagenic
+OCC1OC(O)C(C(C1O)OP1(=NP(=NP(=N1)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)O,non-mutagenic
+CC(=O)NC(C(=O)O)CS/C(=C(/C(F)(F)F)\F)/F,non-mutagenic
+CC(OC1OC(=O)C(=C1Cl)Cl)C,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OC,mutagenic
+CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(O)C,non-mutagenic
+[O-][N+](=Nc1ccc(c(c1)Cl)Cl)c1ccc(c(c1)Cl)Cl,non-mutagenic
+O=NN(C[C@]1(O)OC[C@H]([C@H]([C@H]1O)O)O)CC(=O)O,non-mutagenic
+Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C,non-mutagenic
+BrCc1cccc(c1)[N+](=O)[O-],non-mutagenic
+c1ccc2c(c1)cc(cc2)[C@@H]1CO1,mutagenic
+OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],mutagenic
+CCCCCCCCCCSCn1cc[n+](c1)C,mutagenic
+[O-][N+](=O)c1cc2c3cc(nc(c3[nH]c2c(c1)[N+](=O)[O-])C)[N+](=O)[O-],mutagenic
+Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)N,mutagenic
+Oc1ccc2c(n1)ccc1c2nc(n1C)N,mutagenic
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,non-mutagenic
+CC(Br)(C)C,mutagenic
+CN(CCNC(=O)c1cccc2c1nc([nH]2)c1ccccc1)C,mutagenic
+CC(=O)C1(C)OC21C=Cc1c(C2=O)cccc1,non-mutagenic
+COc1ccc(cc1)/C=C/C(=O)c1ccccc1,non-mutagenic
+OC(=O)CCC(C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O)C,non-mutagenic
+NCCCN(C)C,non-mutagenic
+CC(=O)OCc1c2ccccc2c(c2c1cccc2)C,mutagenic
+OC(=O)C1OC(Oc2ccc3c4c2ccc2c4c(cc3)cc3c2cccc3)C(C(C1O)O)O,non-mutagenic
+CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(n1C)cccc2)CC,non-mutagenic
+COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC,non-mutagenic
+O=C(OC(C)(C)C)OC(=O)OC(C)(C)C,non-mutagenic
+O=CNc1scc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
+COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O,non-mutagenic
+CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,non-mutagenic
+CCOC(=O)c1cccc2c1nccc2,non-mutagenic
+CCN(c1ccc(cc1)N=O)CC,mutagenic
+OC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccccc1[N+](=O)[O-],mutagenic
+CCCC[C@H](COC(=O)CCCCC(=O)O)CC,non-mutagenic
+C=CN1CCCC1=O,non-mutagenic
+O=c1ccoc(c1O)C,mutagenic
+Nc1ccc2c(n1)cccc2,mutagenic
+C=CCc1ccc2c(c1)OCO2,non-mutagenic
+O1CCOCC1,non-mutagenic
+Cc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,mutagenic
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,non-mutagenic
+CC(=O)OCN(N=O)CCCl,mutagenic
+COC(=O)CC1OC(=O)c2c(C1)cc1c(c2O)c(O)c(c(c1)OC)c1c(OC)cc2c(c1O)c(O)c1c(c2)CC(OC1=O)CC(=O)OC,non-mutagenic
+Cc1ccc2c(c1)cc1c(n2)c2ccccc2cc1,mutagenic
+Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,mutagenic
+CCCC1(O)CCC2C1(C)CCC1C2CCC2C1(C)C(C)CC(=O)C2,non-mutagenic
+CCOS(=O)(=O)c1ccc(cc1)C,mutagenic
+CC(=O)OC(=O)C,non-mutagenic
+Oc1ccc2c(c1)c(N)c1c(n2)cccc1,mutagenic
+OCC1OC(CC1O)n1cc(CC)c(=O)[nH]c1=O,non-mutagenic
+O=C(c1ccc(cc1)c1ccccc1)/C=C/c1ccccc1,non-mutagenic
+COc1cc2c3CCC(=O)c3cc(c2c2c1cccc2)C,mutagenic
+Oc1ccc2c(c1)OCO2,non-mutagenic
+c1ccc2c(c1)nccc2,mutagenic
+NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+CC(=C)C(=O)OC[C@@H](CBr)Br,mutagenic
+CC/C=C/[C@H](C=O)CC,non-mutagenic
+ClCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,non-mutagenic
+C1CCC(CC1)NC1CCCCC1,non-mutagenic
+CC(=O)Nc1cc(O)c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+NNc1ccc(cc1)C(=O)O,non-mutagenic
+CCOP(=O)(N1C2C1c1ccccc1-c1c2cccc1)OCC,mutagenic
+CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,non-mutagenic
+N#Cc1cccc(c1)C,non-mutagenic
+CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,non-mutagenic
+COC(=O)CCl,non-mutagenic
+Clc1cccc(c1)C(=O)O,non-mutagenic
+Clc1ccc(cc1)Cl,non-mutagenic
+OCc1cc2c([nH]1)c1ncccc1cc2,non-mutagenic
+CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC,mutagenic
+[O-][N+](=O)c1c(O)ccc2c1[nH]c1c2cccc1,non-mutagenic
+O=Cc1ccc(cc1Cl)Cl,non-mutagenic
+Oc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,mutagenic
+ClC(=O)c1ccccc1Cl,mutagenic
+ClCCCN(COC(=O)C)N=O,mutagenic
+COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2,mutagenic
+COc1c(OC)ccc2c1cc1N(C)C(=O)C(=O)c3c1c2c1OCOc1c3,mutagenic
+CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C,non-mutagenic
+BrC[C@H](Br)C,mutagenic
+Nc1cc2nc3ccccc3nc2cc1O,mutagenic
+Cc1cccc2c1cc1c(c2)ccc2c1cccc2,mutagenic
+BrCCC(CCBr)(CO)CO,mutagenic
+OC(=O)C(Cl)(Cl)Cl,non-mutagenic
+OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+O=C(c1ccccc1)/C=C/c1ccccc1[N+](=O)[O-],non-mutagenic
+Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,mutagenic
+CCCCCCCCCC[C@@H]1OC1,non-mutagenic
+ClC1OC1CBr,mutagenic
+Cc1ccc2c(c1C)cccc2,non-mutagenic
+Nc1ccc(cc1C)c1ccc(c(c1)C)N,mutagenic
+CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,mutagenic
+[O-][N+](=O)c1ccc2c(-c3ccccc3C2)c1,mutagenic
+ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O,non-mutagenic
+O=C1CCc2c1ccc1c2ccc2c1cccc2,mutagenic
+c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,mutagenic
+O=Nc1ncn(c1c1ccccc1)C,mutagenic
+OC1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,non-mutagenic
+O=CC1=CCC(CC1)C(=C)C,non-mutagenic
+Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,non-mutagenic
+OCCCO/C=C/C=C/C=C/C=C/C=C/CC,mutagenic
+CC(Nc1snc2c1cccc2)C,non-mutagenic
+COc1ccc(cc1)CC1OC1,mutagenic
+NNc1nncc2c1nccc2,mutagenic
+CCN(c1cccc(c1)O)CC,mutagenic
+OCNC(=O)C=C,non-mutagenic
+COc1cc2nc3cc(N)c(cc3nc2cc1N)OC,mutagenic
+[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C,mutagenic
+[O-][N+](=O)c1cccc(c1O)c1ccccc1,non-mutagenic
+OCc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+O=CNc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,mutagenic
+COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1CCCC2,mutagenic
+CCCOC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+CCCC(=C)C=O,mutagenic
+CC(N)C,non-mutagenic
+CCCCN([N+](=O)[O-])CCO[N+](=O)[O-],mutagenic
+c1ccc(cc1)c1ccc(cc1)OCC1OC1,mutagenic
+Nc1sc2c(n1)c(C)ccc2,non-mutagenic
+Cc1cccc(c1)c1nc2c(o1)cccc2,non-mutagenic
+CCn1c(N)nc2c1ccc1c2nc(cn1)C,mutagenic
+O=c1n(C[C@@H]2OC2)c(=O)n(c(=O)n1C[C@@H]1OC1)C[C@@H]1OC1,mutagenic
+O=c1c2cc3ccccc3c3c2c2c1cccc2cc3,mutagenic
+COC(C1Cc2cc3cc(OC4CC(OC5CC(O)C(C(O5)C)OC)C(C(O4)C)OC(=O)C)c(c(c3c(c2C(=O)C1OC1CC(OC2CC(OC3OC(C)C(C(C3)(C)O)OC(=O)C)C(C(O2)C)O)C(C(O1)C)O)O)O)C)C(=O)C(C(O)C)O,non-mutagenic
+CCn1c(N)nc2c1ccc1c2cccn1,mutagenic
+FC(OC(C(Cl)F)(F)F)F,non-mutagenic
+Cl/C=C(/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)\Cl,non-mutagenic
+COC(=O)Nc1[nH]c2c(n1)cc(cc2)OS(=O)(=O)c1ccc(cc1)F,non-mutagenic
+COc1cc(N)cc(c1N)OC,non-mutagenic
+ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl,non-mutagenic
+CC(Cl)(Cl)C,non-mutagenic
+CCOC(=O)[C@@H](C[C@](C(=O)O)(C[C@H](C(=O)OCC)C[C@@](C(=O)O)(CC)C)C)C[C@](C(=O)O)(C[C@@H](C(=O)OCC)C)C,mutagenic
+Clc1ccc(cc1Cl)C(Cl)(Cl)Cl,mutagenic
+O=NOC(C)(C)C,mutagenic
+O=Nc1ccc(cc1)O,mutagenic
+NC1=C[C@H]2[C@@H](C(=N1)C)Nc1c2cccc1,mutagenic
+C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,mutagenic
+CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C,non-mutagenic
+OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,mutagenic
+Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,mutagenic
+Cc1nc2c(nc1C)cc(c1c2nc(n1C)N)C,mutagenic
+CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)c1ccccc1)cccc3,non-mutagenic
+CCNc1cc2oc(=O)cc(c2cc1C)C,non-mutagenic
+O=NN1CSCC1C(=O)O,non-mutagenic
+CN(c1ccncc1)C,non-mutagenic
+Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagenic
+Clc1ccc2-n3nc(nc3CN=C(c2c1)c1ccccc1Cl)C(=O)N(C)C,non-mutagenic
+OC(=O)CS,non-mutagenic
+CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,mutagenic
+O=C1OC(=O)c2c1cc(cc2)[N+](=O)[O-],mutagenic
+NC(=O)C[C@H]1CO1,mutagenic
+COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,mutagenic
+O[C@@H](c1ccccc1)C#N,non-mutagenic
+CC(=O)Nc1ccc2c(n1)cccc2,non-mutagenic
+OC1=C(C)CCC1=O,non-mutagenic
+CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC,non-mutagenic
+Clc1cc(Cl)nc(n1)N,non-mutagenic
+[O-][N+](=O)c1cccc2c1snc2Cl,mutagenic
+CCN(C(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)N(CC)CC)N)CC,non-mutagenic
+CC(C(=O)NCc1ccccc1)Cl,non-mutagenic
+OCC12SSC3(N(C1=O)C1C(O)C=CC=C1C3)C(=O)N2C,non-mutagenic
+NC1C=CC(=C(c2ccc(c(c2)C)N)c2ccc(cc2)N)C=C1,mutagenic
+OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)O)N,non-mutagenic
+C=C[C@H](c1ccc2c(c1)OCO2)OC(=O)C,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1cc2)[N+](=O)[O-],mutagenic
+OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C,non-mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccncc1)c(c2)F,non-mutagenic
+OCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,non-mutagenic
+Clc1ccc(c(c1)O)Cl,non-mutagenic
+[O-][N+](=O)c1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],mutagenic
+CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H]([C@@H]3[C@@]1(OC(=O)C)C3(C)C)C=C(C[C@@]1([C@H]2C=C(C1=O)C)O)CO,non-mutagenic
+CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCCCC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,non-mutagenic
+OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,non-mutagenic
+C1CC2OC2CCC2C1O2,non-mutagenic
+O=Cc1cccc2c1nccc2,mutagenic
+[O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N,mutagenic
+OC1C(O)C(OC1n1ccc(=O)[nH]c1=O)COP(=O)(O)O,non-mutagenic
+Clc1cc(Cl)c(c(c1)S(=O)(=O)c1cc(Cl)cc(c1O)Cl)O,non-mutagenic
+Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O,mutagenic
+Nc1ccc(c(c1)C)C,mutagenic
+O=C1CCC2(C(=C1)C(C)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C,non-mutagenic
+OC(=O)c1cc(O)c2c(n1)cccc2,non-mutagenic
+N#N=NCC(C(C(C(C(=O)O)O)O)O)O,mutagenic
+CCCCN=NC(OO)(C)C,mutagenic
+[O-][n+]1c2ccccc2nc2c1cccc2,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2,mutagenic
+CC(=C)[C@@H]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2,mutagenic
+COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C,mutagenic
+CC([C@](C(=O)O)([C@H](O)C)O)C,non-mutagenic
+OC(=O)C1=NN(C(=O)[C@H]1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O,non-mutagenic
+NC(=O)C12OC2C(NC1=O)(O)c1ccccc1,non-mutagenic
+Clc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],mutagenic
+CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1O,mutagenic
+c1ccc(cc1)c1ccc(cc1)c1ccccc1,non-mutagenic
+CCCC[C@H](COS(=O)(=O)O)CC,non-mutagenic
+c1ccco1,non-mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)C1NC1c4ccc3,mutagenic
+OCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,non-mutagenic
+CCOC(=O)N(CCCC(=O)c1cccnc1)N=O,mutagenic
+CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)C)cccc3,non-mutagenic
+CCCn1cc2c3c1cccc3C1C(C2)N(C)CC(=C1)C,mutagenic
+Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,mutagenic
+BrC(C(=O)O)Br,mutagenic
+OC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C,non-mutagenic
+NCCN(c1c2ccccc2nc2c1ccc1c2cccc1)CCCl,mutagenic
+C1CCNC(=O)N1N=O,mutagenic
+S=C(Nc1ccccc1)Nc1ccccc1,non-mutagenic
+CCCC(=O)c1cc(O)c(cc1O)O,mutagenic
+CN(CCNC(=O)c1cccc2c1oc1ccccc1c2=O)C,mutagenic
+CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C)C,non-mutagenic
+CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,non-mutagenic
+O=C1C=Cc2c(C1=O)ccc1c2c(C)c2c(c1)cccc2,mutagenic
+COc1ccc(cc1OC)c1[nH]c(c(n1)c1ccc(cc1)C)c1ccc(cc1)C,mutagenic
+O(Cc1cccc2c1cccc2)CC1CO1,mutagenic
+[O-][N+](=O)CCC(=O)O,mutagenic
+[O-][N+](=O)c1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,mutagenic
+O=c1n(CC2CO2)sc2c1cccc2,non-mutagenic
+O=CNc1ccc2-c3c(Cc2c1)cccc3,mutagenic
+CN(c1ccc(cc1)C(=C1C=CC(=N)C=C1)c1ccc(cc1)N(C)C)C,non-mutagenic
+Nc1cc([N+](=O)[O-])c(cc1C)N,mutagenic
+Oc1ccc2c(c1N)cccc2,non-mutagenic
+COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)O,mutagenic
+OCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C,non-mutagenic
+CCn1c(N)nc2c1c(C)cc1c2cccn1,mutagenic
+C[n+]1c2ccccc2cc2c1cccc2N,mutagenic
+ClCCN(c1cccc(c1)/C=C/C(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC(=O)N2)C)C1)C)CCCl,mutagenic
+CN(CCNC(=O)c1ccc2c(n1)c1ncccc1cc2)C,mutagenic
+OS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+c1ccc2c(c1)c1cc3c(cc1cc2)ccc1c3cncc1,mutagenic
+NCCCCC(C(=O)O)N,mutagenic
+[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4ccc3,mutagenic
+COc1ccc(cc1)C(=O)C1OC1c1ccccc1,non-mutagenic
+FC(C(C(Cl)(F)F)(F)F)Cl,non-mutagenic
+COc1cc2OC3C(c2c2c1c1C(O)CC(=O)c1c(=O)o2)C=CO3,mutagenic
+O=CC1(C)OC21CC1(C)C(C)C(OC(=O)C)C3C(C1=CC2=O)O3,mutagenic
+Cc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)C)c1ccc(cc1C)C,mutagenic
+Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CN(N=O)CCCC,mutagenic
+COc1cc(C)cc2c1C(=O)C=C(C2=O)c1c(C)cc2c(c1OC)C(=O)C=CC2=O,non-mutagenic
+O=Cc1ccco1,mutagenic
+CCN(C(=N)N[N+](=O)[O-])N=O,mutagenic
+Cl/C=C/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,non-mutagenic
+Oc1cc(Cl)c(c(c1)Cl)Cl,non-mutagenic
+CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl,mutagenic
+ON1CN(Cl)CN(C1)Cl,non-mutagenic
+CCCC[C@H](C=O)CC,non-mutagenic
+COC(=O)C1=CCCN(C1)N=O,mutagenic
+OCCN(C(=O)Nc1ccccc1)C,non-mutagenic
+CCSCCSP(=S)(OC)OC,non-mutagenic
+O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1C,mutagenic
+OC(COc1cccc2c1cc[nH]2)CNC(C)C,non-mutagenic
+OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1,non-mutagenic
+O=C1C=Cc2c3c1cccc3ccc2,mutagenic
+CCCCCCN(C(=O)N)N=O,mutagenic
+CCOC(=O)C(=C)C,non-mutagenic
+CC1C(C)(C)Nc2c(C1(C)C1C(C)(C)Nc3c(C1(C)C)cccc3)cccc2,non-mutagenic
+CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],mutagenic
+CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C1N2C)C,non-mutagenic
+N#Cc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+CC(Nc1ccccc1)C,non-mutagenic
+O=C1C(=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2)N1CC1,mutagenic
+CC(=O)n1cncc1,non-mutagenic
+O=C=NC[C@@]1(C)C[C@H](N=C=O)CC(C1)(C)C,non-mutagenic
+Nc1nc2c(n1C)ccc1c2ccnc1,mutagenic
+O=C/C=C(\CCC=C(C)C)/C,non-mutagenic
+COc1cc2c(cc1O)CCN[C@@]12CSC2c3c(OC(=O)C)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2N([C@H]([C@@H]1O)Cc1c2c(O)c(c(c1)C)OC)C)OCO4,mutagenic
+c1ccc2-c3cc4ccccc4cc3C3C(c2c1)O3,mutagenic
+BrC(C1=C(Br)C(=O)OC1)Br,mutagenic
+CC1(CO1)C(=O)N,mutagenic
+c1ccc(cc1)Nc1ccccc1,non-mutagenic
+OCc1c2ccc3c(c2cc2c1cccc2)cccc3,mutagenic
+Cc1ccc(cc1N=[N+](c1cc(ccc1C)[N+](=O)[O-])[O-])[N+](=O)[O-],non-mutagenic
+C[C@@H]1CNC(=O)N1c1ncc(s1)[N+](=O)[O-],mutagenic
+CCCC[C@H](COP(=O)(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,non-mutagenic
+ONc1ccc(cc1)N=O,mutagenic
+O=CNc1ccc(cc1)Oc1ccc(cc1)Cl,mutagenic
+ClCC1=C(Cl)C(=O)OC1O,mutagenic
+[O-][N+](=O)c1c(O)c(Cl)cc(c1Cl)Cl,non-mutagenic
+[O-][N+](=O)c1c(O)ccc2c1cccc2,mutagenic
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,non-mutagenic
+Nc1[nH]ccc2-c1c1ccccc1n2,mutagenic
+O=NN(CCCC(=O)c1cccnc1)C,mutagenic
+CCOC(=O)C(C(=O)C)Cl,non-mutagenic
+O=c1cc(C)c2c(o1)ccc1c2C2(C)OOC2(O1)C,mutagenic
+C1CCC(CC1)N=C=NC1CCCCC1,non-mutagenic
+CC1CCC2CC1C2(C)C,non-mutagenic
+[O-][N+](=O)c1cccc2c1ncc1c2c2ccccc2nc1,mutagenic
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,non-mutagenic
+C[n+]1ccsc1N=Nc1c(c2ccccc2)n(c2c1cccc2)C,mutagenic
+CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1,non-mutagenic
+Nc1ccc(cc1Br)c1ccc(c(c1)Br)N,mutagenic
+CC(Cc1ccc(cc1)C(C(=O)O)C)C,non-mutagenic
+CCc1c2ccccc2c(c2c1c1ccccc1cc2)C,non-mutagenic
+Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-],mutagenic
+CNCC(c1ccc(c(c1)O)O)O,non-mutagenic
+Cc1cnccn1,non-mutagenic
+c1ccc2c(c1)cc1c(c2[C@@H]2CO2)cccc1,mutagenic
+c1ccc2c(c1)ccc1c2nccc1,mutagenic
+c1ccc(cc1)Nc1ccc2c(c1)cccc2,non-mutagenic
+OCCN(c1ccc(cc1)N=Nc1ccc(cc1)C)CCO,non-mutagenic
+CNC(=O)N(C(=O)C)O,mutagenic
+Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C,non-mutagenic
+CCC(OC)(C)C,non-mutagenic
+CC/C=C/C=O,mutagenic
+OCc1ccc(cc1)C,non-mutagenic
+CCCCON(C(=O)c1ccc(cc1)Cl)OC(=O)C,mutagenic
+CCCCC(COC(=O)c1ccc(cc1)C(=O)O)CC,non-mutagenic
+CO[C@@H]1C[C@](C)(O)Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc1c2O[C@@H]2O[C@@]1(C)[C@@H]([C@H]([C@H]2O)N(C)C)O,mutagenic
+CCOc1cc(C=O)ccc1O,non-mutagenic
+CNc1ccc(cc1)C(=C1C=CC(=NC)C=C1)c1ccc(cc1)N(C)C,non-mutagenic
+CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C,mutagenic
+O=NN1CC(=O)NC1=O,mutagenic
+Cc1cn2c(s1)nc(c2[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],mutagenic
+OC(=O)CCCCC(=O)O,non-mutagenic
+C=CCN=C=S,mutagenic
+COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O,non-mutagenic
+COC(=O)CCC(=O)OC,non-mutagenic
+COc1ccc(cc1)C(=O)/C=C/c1ccccc1,non-mutagenic
+Clc1ccc2-n3c(CN=C(c2c1)c1ccccc1Cl)nnc3C,non-mutagenic
+OOC(N=NC)(C)C,mutagenic
+O=C(Nc1ccccc1C)CC(=O)C,non-mutagenic
+CCOC(=O)C1=C(C)N=C(C(=C(OCC2COC3(O2)CCCC3)O)C1c1cccc(c1)Cl)C,non-mutagenic
+Cc1ccc2c(c1)C1C(C)c3cc(C)ccc3N(C1=N2)C,mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/OCC(c1ccccc1)O,mutagenic
+CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC,non-mutagenic
+CC(c1cc(cc(c1N)C(C)C)c1ccccc1)C,non-mutagenic
+O=S1(=O)c2cc3ccccc3c3c2c2c1cccc2cc3,mutagenic
+O=Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+O=CC1=C2CC(CC2(O)C(C2(C1(C=O)C2)C)O)(C)C,mutagenic
+Brc1cccc(c1)[N+](=O)[O-],mutagenic
+Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,mutagenic
+ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)CCCCCCc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,non-mutagenic
+Cn1c(N)nc2c1cc1ncccc1n2,non-mutagenic
+COC(=O)C[C@H]1[C@@]2(C)[C@H](OC3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2C3[C@]1(C)C(=O)C=C[C@@]3(C)C(=O)O2,non-mutagenic
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,non-mutagenic
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,mutagenic
+OC1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,mutagenic
+COc1ccc(cc1)C(C=C)O,non-mutagenic
+BrCC(=O)N(Cc1ccccc1)C,non-mutagenic
+Oc1ccc2c(c1)cccn2,non-mutagenic
+S=C=S,non-mutagenic
+CCO[Si](OCC)(OCC)C,non-mutagenic
+O=CN(c1ccc(cc1)c1ccccc1)O,mutagenic
+OCC1=CCN2[C@H]1[C@H](O)CC2,non-mutagenic
+CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)[N+](=O)[O-])cccc2,mutagenic
+CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)C(=O)O,non-mutagenic
+CCN(C(=O)N)N=O,mutagenic
+[O-][N+](=O)c1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)[N+](=O)[O-],mutagenic
+Cc1cccc2c1cc1ccc3c(c1n2)cccc3,mutagenic
+c1ccc2c(-c3cc4C5OC5c5c(-c4cc3C3C2O3)cccc5)c1,mutagenic
+BrC([N+](=O)[O-])(Br)Br,mutagenic
+OCC1OC(CC1O)n1cnc2c1ncn1c2ncc1,non-mutagenic
+O=C(C(=C)C)OCCOCCOCCOC(=O)C(=C)C,non-mutagenic
+NC(=O)OC1CO1,mutagenic
+Clc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+[O-][N+](=O)c1cnc(n1C)C,mutagenic
+CCOc1ccc(cc1N)NC(=O)C,mutagenic
+CN(Cc1ccccc1)C,non-mutagenic
+C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@@H]1C,non-mutagenic
+CCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O,non-mutagenic
+O=C1NCNC(=O)N1,mutagenic
+ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl,non-mutagenic
+CNc1ccc2c(c1C)nc(c(n2)C)C,mutagenic
+ONc1oc(c(c1c1ccccc1)c1ccccc1)C(=O)OC,non-mutagenic
+OC1c2cc3ccccc3c3c2c2c1cccc2cc3,mutagenic
+COC(=O)c1oc(c(c1Cl)Cl)N,non-mutagenic
+C1CC2=CC3C(C=C(C1)O2)O3,non-mutagenic
+CC[N+](=NC)[O-],non-mutagenic
+O=C(C1C(=O)NC(=S)NC1=O)Nc1ccccc1,non-mutagenic
+CCCNc1c(ccc(c1C(=O)O)Cl)[N+](=O)[O-],non-mutagenic
+c1ccc2c(c1)c1ccccc1c1c2cccc1,mutagenic
+O=CCC1CC(C)C(O)/C=C\C=C/CC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,non-mutagenic
+OCc1c(N)cccc1[N+](=O)[O-],non-mutagenic
+[O-][N+](=O)c1c(O)cccc1[N+](=O)[O-],mutagenic
+ClCCOCCCl,mutagenic
+O=CNc1scc(n1)c1ccc(cc1)[N+](=O)[O-],mutagenic
+Cc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,mutagenic
+[O-][N+](=O)c1cccc2c1nsc2,mutagenic
+[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])C,non-mutagenic
+CC(CO)Cl,mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/OC,mutagenic
+CCCCCN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+CCCCN(CCC(=O)C)N=O,mutagenic
+Cc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,mutagenic
+COC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,mutagenic
+[O-][N+](=O)C1=Cc2c3c1cc1cccc4c1c3c(cc2)cc4,mutagenic
+ONS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)c(CCC(O)(C)C)ccc1O,mutagenic
+O=C1c2ccccc2C(=O)c2c1ccc(c2N)N,mutagenic
+O=NN1CCCC[C@H]1C,mutagenic
+Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])O,mutagenic
+OCC1OC(C(C1O)O)n1cnc2c1ncn1c2ncc1,non-mutagenic
+ONc1cc(ccc1C)[N+](=O)[O-],non-mutagenic
+Cc1cccc2c1nn[nH]2,non-mutagenic
+[O-][N+](=O)C(C(O)C)C,non-mutagenic
+CC(=C)OC(=O)C,non-mutagenic
+NCCNC(=O)c1ccc(cn1)Cl,non-mutagenic
+CN([C@@H]1C(=O)C(=C([C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C(=O)N)C,non-mutagenic
+c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1,mutagenic
+CC(=O)Nc1cccc2c1-c1ccccc1C2,mutagenic
+Cc1c(C)c(Br)c(c(c1Br)Br)Br,non-mutagenic
+ClCCN(c1ccc(c2c1oc(c2)[N+](=O)[O-])OC)CCCl,mutagenic
+ONc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,mutagenic
+OCC1OC(SC(=S)N(CC)CC)C(C(C1O)O)O,non-mutagenic
+O=CN(c1ccccc1)O,non-mutagenic
+CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC,mutagenic
+Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1,non-mutagenic
+CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@H](C2=CC(=O)C(=C[C@]12C)Br)F)F)C(=O)COC(=O)C,non-mutagenic
+CC(=C)C(=O)OCCO,non-mutagenic
+OC(COc1cccc2c1OCC(C2)O)CNC(C)C,non-mutagenic
+Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO,mutagenic
+Clc1cccc(c1)c1nc2c(o1)cccc2,non-mutagenic
+Nc1cccc(c1)O,mutagenic
+CCOS(=O)(=O)c1ccccc1,mutagenic
+COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Fc1cc2cccnc2c2c1cccc2,mutagenic
+N/N=C/1\N=NC=C2[C@@H]1C=CC=C2,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl,mutagenic
+CCC(C)C,non-mutagenic
+[N-]=[N+]=NCCC(C(=O)O)N,mutagenic
+OC1C(OC2OC(C(=O)O)C(C(C2O)O)O)C(OC(C1O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C)C,non-mutagenic
+NNc1nncc2c1ccnc2,mutagenic
+[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],mutagenic
+Nc1cccc2c1C(=O)c1ccccc1C2=O,mutagenic
+[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-],mutagenic
+Brc1cc(Br)c(c(c1)c1cc(Br)cc(c1O)Br)OP(=O)(O)O,non-mutagenic
+Cc1cc(C)c2c(c1)c(C)c1c(n2)c2ccccc2cc1,mutagenic
+CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC,non-mutagenic
+COc1ccc(cn1)N=Nc1ccc(cc1)N(C)C,mutagenic
+O=c1oc2cccc3c2c2c1cccc2cc3,non-mutagenic
+NC1=N[C@@H](CS1)C(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])I,mutagenic
+Nc1nc2-c3cccnc3CCc2s1,mutagenic
+Nc1c(C)cccc1O,non-mutagenic
+Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,mutagenic
+[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OCCOCCOCCO,mutagenic
+CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC,non-mutagenic
+CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,non-mutagenic
+CCCCCCCCCCCC(=O)NCCO,non-mutagenic
+CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C,non-mutagenic
+Cc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,mutagenic
+CNc1ccc(cc1)N=Nc1ccccc1,mutagenic
+Nc1cc(C)c(c(c1C)[N+](=O)[O-])N,mutagenic
+CN(C(=O)Nc1ccc(cc1)Cl)C,non-mutagenic
+[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-],non-mutagenic
+CCOC(=O)C(NC(C(=O)N1C2CCCCC2CC1C(=O)O)C)CCc1ccccc1,non-mutagenic
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,non-mutagenic
+C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1,non-mutagenic
+ClC1=C(Cl)C(=O)C(C1=O)(Cl)Cl,non-mutagenic
+CCOC(=O)C(=NNc1ccc(cc1Cl)c1ccc(c(c1)Cl)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,non-mutagenic
+CN(c1ccc(cc1)/C=C/c1ccccc1)C,mutagenic
+Nc1cc(nn1C)C1CC1,mutagenic
+OC(=O)[C@H](Oc1ccc(cc1C)Cl)C,non-mutagenic
+OCCCCN(N=O)CC,mutagenic
+O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c([C@H]3[C@@H]2O3)ccc1,mutagenic
+CCOC(=O)C(=C)C#N,non-mutagenic
+OCCNc1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],mutagenic
+Cc1ccc(cc1)NN=NCc1ccc(cc1)[N+](=O)[O-],mutagenic
+CC(N=C=NC(C)C)C,non-mutagenic
+Nc1ccc(cc1)/C=C/c1ccc(cc1)Cl,mutagenic
+c1ccc(cc1)Nc1cccc2c1cccc2,non-mutagenic
+N#[N+]c1nc[nH]c1C(=O)N,mutagenic
+c1ccc2c(c1)c(OCC1CO1)ccc2,mutagenic
+Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)C)cccc2,non-mutagenic
+O=C1NC2(C(=O)N1CCN1CC1)CCCCC2,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2cccn1,non-mutagenic
+OC[C@@H](CCl)O,mutagenic
+CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C,mutagenic
+CC(=O)c1ccc(c(c1Cl)Cl)Cl,mutagenic
+Cn1c(N)nc2c1cccc2,mutagenic
+OC1COC2(C1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O,non-mutagenic
+c1ccc2c(c1)cc1c3c2cccc3C=C1,mutagenic
+O=Cc1ccc2c(c1)OCO2,non-mutagenic
+COc1ccc2-c3c4OCOc4cc4c3c(C(=O)c2c1)ncc4,mutagenic
+CC(=O)Nc1cc(ccc1N=Nc1cccnc1)N(C)C,non-mutagenic
+CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC,non-mutagenic
+BrCCCCCCCC(=O)O,mutagenic
+Nc1ccc(cc1F)c1ccc(c(c1)F)N,mutagenic
+O=C(c1ccccc1N)OCCc1ccccc1,non-mutagenic
+Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O,mutagenic
+Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2,mutagenic
+OCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,mutagenic
+OC1C=Cc2c(C1O)cc1c(c2)c2ccccc2cc1C,mutagenic
+Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N,mutagenic
+Clc1ccc(cc1Cl)N=Nc1ccc(c(c1)Cl)Cl,non-mutagenic
+Nc1cccc2c1snc2Cl,mutagenic
+c1ccc2c(c1)cc(cc2)OCC1CO1,mutagenic
+O=NN(CCN(C)C)C,mutagenic
+Cc1ccc2-c3c(Cc2c1)cc(cc3)C,non-mutagenic
+COC(=O)c1ccccc1,non-mutagenic
+O=NN(Cc1cccc(c1)C(F)(F)F)C,mutagenic
+O=Cc1cccc(c1Cl)Cl,non-mutagenic
+CCOc1ccc(cc1)NC(=O)N,non-mutagenic
+OCc1ccc(cc1[N+](=O)[O-])N,mutagenic
+O=CN(c1ccc(c(c1)Cl)Cl)O,non-mutagenic
+Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,mutagenic
+Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],mutagenic
+O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C,non-mutagenic
+N#N=NCC(Cn1cnc2c1ncnc2Cl)O,mutagenic
+O=C1c2ccccc2-c2c3c1ccc1-c4ccccc4C(=O)c(c31)cc2,non-mutagenic
+OCc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,mutagenic
+COc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+CCC1OC1c1ccccc1,non-mutagenic
+CC(Oc1ccc(cc1)Nc1ccccc1)C,non-mutagenic
+[O-][N+](=O)c1ccc(o1)/C=N/n1cccn1,mutagenic
+O=C1CC[C@@H]2c3c1c(O)ccc3-c1c3[C@@]2(O)[C@H](O)CC(=O)c3c(cc1)O,mutagenic
+[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2ccc2c1cccc2,mutagenic
+OC(=O)Cc1ccc(c(c1)O)O,mutagenic
+ONC(=O)CNC(=O)c1ccccc1,mutagenic
+FC(=C(F)F)Cl,non-mutagenic
+CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N,non-mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc([N+](=O)[O-])c2c1cccc2,mutagenic
+O1CCN(CC1)SSN1CCOCC1,non-mutagenic
+CC(C(=O)N(c1ccc(cc1)Cl)O)C,mutagenic
+OCCN(c1nc(nc2c1cccc2)c1cccs1)CCO,non-mutagenic
+OCCNCCn1c2-c3ccccc3C(=O)c2c2c(c1=O)cccc2,non-mutagenic
+CCOC(=O)CNC(=O)C=[N+]=[N-],mutagenic
+Nc1ccc2c(c1)ccc1c2cccc1,mutagenic
+C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2,non-mutagenic
+Nc1ccc(cc1)Oc1ccccc1,mutagenic
+NCCCN1CCN(CC1)CCCN,non-mutagenic
+CCOC(=O)N(C)C,mutagenic
+Cc1cccs1,non-mutagenic
+Cl[Si](Cl)(Cl)Cl,non-mutagenic
+CO,non-mutagenic
+Nc1ccc(c(c1)C(F)(F)F)Cl,non-mutagenic
+CC=C,mutagenic
+BrCC(=O)Nc1ccc(cc1)C,non-mutagenic
+CC(NC(=O)/C=C\c1ccc(o1)[N+](=O)[O-])C,mutagenic
+COc1cc(CNC(=O)C(Br)C)ccc1OC,mutagenic
+Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2,mutagenic
+[N-]=[N+]=NC[C@H](C(=O)O)N,mutagenic
+CC(=C/C(=N/Nc1nncc2c1cccc2)/C)C,mutagenic
+CC(=O)NC(C(=O)O)CSCCCl,mutagenic
+[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],mutagenic
+CCCCCCCCCCCCCCCCCC(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-],mutagenic
+CCc1ccco1,non-mutagenic
+Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SCc1ccccc1,mutagenic
+OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,non-mutagenic
+c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2,mutagenic
+N#CC(=Cc1ccccc1Cl)C#N,mutagenic
+Brc1ccc(cc1)C1OC1C(=O)c1ccccc1,non-mutagenic
+ClCCN(P1(=O)OCCC(=O)N1)CCCl,mutagenic
+BrCC(c1ccccc1)Br,mutagenic
+O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2,non-mutagenic
+[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C,non-mutagenic
+Cc1c(N)c(C)c(c(c1C)N)C,non-mutagenic
+c1ncc[nH]1,non-mutagenic
+Cc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3,mutagenic
+BrCC(=O)c1cccc(c1)OC,non-mutagenic
+O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C,mutagenic
+CC(=O)Nc1cccc2c1ncc(c2)F,mutagenic
+Nc1ccc(cc1)/C=C/c1cccc(c1)N,mutagenic
+CC(OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
+O=C1C=C(O)c2c(C1=O)cccc2,mutagenic
+O=C1C=C(O)c2c(C1=O)cccc2,non-mutagenic
+Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3,mutagenic
+[O-][N+](=O)c1cc(ccc1C)C(=O)O,mutagenic
+ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,mutagenic
+On1nnc2c1cccc2,non-mutagenic
+CCc1c(Br)c(Br)c(c(c1Br)Br)Br,non-mutagenic
+O=C1C=CC(=O)C=C1,non-mutagenic
+ClCl,non-mutagenic
+Oc1cccc2c1cccc2,non-mutagenic
+Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O,mutagenic
+O=Cc1ccc2-c1cocc2COC(=O)CC(C)C,mutagenic
+O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2,mutagenic
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,non-mutagenic
+Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,non-mutagenic
+ClCC(CCl)(CCl)CCl,non-mutagenic
+OC1C=Cc2c(C1O)c1sc3c(c1cc2)cccc3,non-mutagenic
+C=Cc1ccncc1,non-mutagenic
+CCCCCCCCC(CCC(CC(C(C(CC(=O)OC)Cl)Cl)Cl)Cl)Cl,non-mutagenic
+COP(=O)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,mutagenic
+CC(NCC(c1ccc2c(c1)cccc2)O)C,non-mutagenic
+N[C@@H]1CC[C@H](CC1)N,non-mutagenic
+ONc1nc(N)nc2c1[nH]cn2,mutagenic
+[O-][N+](=O)c1cccc2c1oc(=O)c1c2cccc1,mutagenic
+Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@@]1(Cl)[C@@]1([C@@]2(Cl)[C@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,non-mutagenic
+NC(C(=O)NCC(=O)O)CS,mutagenic
+CNC(=O)ONC(=O)C,mutagenic
+Cc1ccc(c(c1)N)[N+](=O)[O-],non-mutagenic
+Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1N3)c2,mutagenic
+Fc1ccnc2c1cccc2,mutagenic
+CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC,mutagenic
+Cc1cccc(c1O)C,non-mutagenic
+COCOC,non-mutagenic
+NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N=N#N)N=N#N,mutagenic
+CCOC(=O)CNC(=O)C(Br)(C)C,non-mutagenic
+Oc1ccc(nn1)O,non-mutagenic
+Cc1c(C)cccc1N,mutagenic
+Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+N#Cc1ccccc1C,non-mutagenic
+COc1ccc(cc1)CC=C,non-mutagenic
+COc1cccc2c1C(=O)c1c(O)c3[C@@H](O[C@H]4C[C@H](N)[C@@H]([C@@H](O4)C)O)C[C@](Cc3c(c1C2=O)O)(O)/C(=N/NC(=O)c1ccccc1)/C,mutagenic
+CCOC(=O)NNc1nncc2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCC,mutagenic
+CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,non-mutagenic
+OCC(CO)O,non-mutagenic
+O=Nc1ccc(cc1C)OP(=S)(OC)OC,mutagenic
+O/N=C/C1N(COCCC([N+](=O)[O-])(C)C)C=CN1C,non-mutagenic
+O=C(C1OC1c1ccc(cc1)Oc1ccccc1)c1ccccc1,non-mutagenic
+CN(N=Nc1ccc(cc1)Cl)C,mutagenic
+CCCCCCCCCCCCCCCCCCCC,non-mutagenic
+OC(=O)c1ccccc1Cl,non-mutagenic
+NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C,non-mutagenic
+CCCC/C=C/C=C/C=C/C=C/C=C/OC,mutagenic
+CCCCOS(=O)(=O)C,mutagenic
+[O-][N+](=O)c1ccc2c3c1CCc3ccc2,mutagenic
+Nc1ccccc1,non-mutagenic
+Oc1ccc2c(-c3ccc(c4c3c(C2=O)ccc4)O)c1,mutagenic
+N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl,non-mutagenic
+CCOC(=O)N,mutagenic
+c1ccc(cc1)CN1CCN=N1,mutagenic
+O/N=C/C1N(CCS(=O)(=O)C)C=CN1C,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N,mutagenic
+BrC(C#N)Br,mutagenic
+Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])ccs2,mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1,mutagenic
+O=NN1CCCCCC1,mutagenic
+Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],mutagenic
+FC(c1ccc(cc1)Cl)(F)F,non-mutagenic
+O=CC(=O)C,mutagenic
+Clc1ccc(c(c1)Cl)[N+](=O)[O-],mutagenic
+CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,non-mutagenic
+CC(=O)Oc1c(OC(=O)C)c2c(ccc3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],mutagenic
+CCCCCCCCCCCCc1ccccc1,non-mutagenic
+COCN(c1c(CC)cccc1CC)C(=O)CO,non-mutagenic
+CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)C,non-mutagenic
+Clc1cccc(c1)[N+](=O)[O-],non-mutagenic
+OCc1occ(c(=O)c1)O,mutagenic
+Oc1ccc(cc1)Cl,non-mutagenic
+O=C([C@H]1O[C@@H]1c1ccccc1)c1ccccc1,mutagenic
+ONc1ccc(cc1)Cl,non-mutagenic
+O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1C,non-mutagenic
+Clc1cccc2c1oc1c2cccc1,non-mutagenic
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)Cl,mutagenic
+CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)O,mutagenic
+COC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COCC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC,non-mutagenic
+O=Nn1cc(c2c1cccc2)CC(C(=O)O)O,mutagenic
+COC(=O)Nc1nc2c([nH]1)cccc2,mutagenic
+ClCc1cccc2-c3c4c(-c12)cccc4ccc3,mutagenic
+CCCN(N=O)CCC,mutagenic
+c1ccc(cc1)CNc1ncnc2c1[nH]cn2,non-mutagenic
+OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2,mutagenic
+CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,non-mutagenic
+N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,non-mutagenic
+Clc1cc(N)c(c(n1)C(=O)O)Cl,non-mutagenic
+COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,non-mutagenic
+COc1cc(OC)nc(n1)N,non-mutagenic
+Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C,non-mutagenic
+O=C1NS(=O)(=O)Cc2c1cccc2,non-mutagenic
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,non-mutagenic
+COC(=O)c1ccccc1CS(=O)(=O)N,non-mutagenic
+CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C,mutagenic
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,non-mutagenic
+Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,non-mutagenic
+Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O,non-mutagenic
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,non-mutagenic
+CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,non-mutagenic
+CCCCc1c(=O)nc([nH]c1C)NCC,non-mutagenic
+CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,non-mutagenic
+CCOP(=O)(SC(CC)C)SC(CC)C,non-mutagenic
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,mutagenic
+Cc1ccc(c2c1cccc2)C,non-mutagenic
+CC1=CC1,non-mutagenic
+[O-]C(=O)Cc1cccc2c1cccc2.[Na+],non-mutagenic
+COC1CC(OC2C(C)C=CC=C3COCC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C,non-mutagenic
+CO[C@H]1C[C@H](OC[C@]2(C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,non-mutagenic
+CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,non-mutagenic
+CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O,non-mutagenic
+CSC(=O)c1cccc2c1snn2,non-mutagenic
+OC(=O)c1cccc2c1snn2,mutagenic
+OC(=O)c1ccc(c2c1snn2)O,non-mutagenic
+Oc1cc2nnsc2c(c1)C(=O)O,non-mutagenic
+Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,non-mutagenic
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)O,non-mutagenic
+OC(=O)/C=C\C1C(C1(C)C)C(=O)O,non-mutagenic
+[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].O.O.O.O.O.O.O.O.O.O.O.O.[NH4+],non-mutagenic
+[Mg+2].[Mg+2].[Mg+2].[P-3].[P-3],non-mutagenic
+P,non-mutagenic
+[Al]#P,non-mutagenic
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,non-mutagenic
+COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,non-mutagenic
+Oc1cc(=O)[nH]c(n1)N,non-mutagenic
+CCNC(=O)C(OC(=O)Nc1ccccc1)C,non-mutagenic
+Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,non-mutagenic
+Cc1c(Br)c2c(n1S(=O)(=O)C1=NN=C[N]1)cc(cc2)F,non-mutagenic
+CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,non-mutagenic
+N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O,non-mutagenic
+OCC(C1OC(=O)C(=C1O)O)O,non-mutagenic
+C/C=C(/C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)OC(=O)C)\C,non-mutagenic
+CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,non-mutagenic
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,non-mutagenic
+CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,non-mutagenic
+COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,non-mutagenic
+CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+],non-mutagenic
+CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C,non-mutagenic
+COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,non-mutagenic
+COC(=O)C(N(c1c(C)cccc1C)C(=O)CC(=O)O)C,non-mutagenic
+CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O,non-mutagenic
+Fc1ccc2c(c1)sc(n2)O,non-mutagenic
+Fc1ccc2c(c1)sc(n2)C(O)C,non-mutagenic
+Fc1ccc2c(c1)sc(n2)C(=O)C,mutagenic
+CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C,non-mutagenic
+C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,non-mutagenic
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,non-mutagenic
+O=C1NOCC1(C)C,non-mutagenic
+COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,non-mutagenic
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,non-mutagenic
+Clc1ccccc1S(=O)(=O)N,non-mutagenic
+O=C(NS(=O)(=O)c1ccccc1Cl)NC(=N)/N=C(/O)\N,non-mutagenic
+Clc1ccc(c(n1)C(=O)O)Cl,non-mutagenic
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,non-mutagenic
+CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,non-mutagenic
+O=S1CCOC(=C1C(=O)N)C,non-mutagenic
+OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C,non-mutagenic
+Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,non-mutagenic
+OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,non-mutagenic
+Nc1nc(NC2CC2)nc(n1)N,non-mutagenic
+CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],non-mutagenic
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,non-mutagenic
+CCNC(=O)NC(=O)/C(=N/OC)/C#N,non-mutagenic
+O=C1NCC[n+]2c1cccc2,non-mutagenic
+CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O,non-mutagenic
+CC(=O)O.CCCCCCCCCCCCNC(=N)N,non-mutagenic
+Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,non-mutagenic
+COc1c(Cl)cc(c(c1C(=O)O)Cl)O,non-mutagenic
+N#CC(C(c1ccc(cc1)Cl)C(C)C)c1cccc(c1)Oc1ccccc1,non-mutagenic
+NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,non-mutagenic
+CCOc1snc(n1)C(Cl)(Cl)Cl,non-mutagenic
+CCOc1nc(ns1)C(=O)O,non-mutagenic
+O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1,non-mutagenic
+N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F,non-mutagenic
+NC(=N)c1c(F)c(F)ccc1C(F)(F)F,non-mutagenic
+NC(=O)c1c(F)c(F)ccc1C(F)(F)F,non-mutagenic
+O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O,non-mutagenic
+O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,non-mutagenic
+OC(=O)C1CC1,non-mutagenic
+OCC1CC1,non-mutagenic
+CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,non-mutagenic
+OC(=O)/C=C/C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C,non-mutagenic
+OC(=O)CC(C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C)O,non-mutagenic
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,non-mutagenic
+Cc1cc(nc(n1)N)C1CC1,non-mutagenic
+Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1,non-mutagenic
+OCc1nc(N)nc(c1)C1CC1,non-mutagenic
+Cc1cc(nc(n1)O)C1CC1,non-mutagenic
+OCc1nc(Nc2ccccc2)nc(c1)C1CC1,non-mutagenic
+COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,non-mutagenic
+COCCN(c1c(C)cccc1C)C(=O)CCl,non-mutagenic
+COCCN(c1c(C)cccc1C)C(=O)C(=O)O,non-mutagenic
+COCCN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],non-mutagenic
+[Na]OS(=O)(=O)CC(=O)Nc1c(C)cccc1C,non-mutagenic
+COC(=O)CN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],non-mutagenic
+OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O,non-mutagenic
+COCCN(c1c(C)cccc1C(=O)O)C(=O)CO,non-mutagenic
+CCOc1cc(ccc1OCC)NC(=O)OC(C)C,non-mutagenic
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,non-mutagenic
+CCOc1ccc(cc1)C(COC(=O)c1cccc(c1)Oc1ccccc1)(C)C,non-mutagenic
+CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC,non-mutagenic
+CO/N=C(\c1ccccc1CO)/C(=O)NC,non-mutagenic
+[O-]P(=O)=O.[Na+].[Na+],non-mutagenic
+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1,non-mutagenic
+Oc1cccc2c1OC(C2)(C)C,non-mutagenic
+CNC(=O)Oc1cccc2c1OC(C2O)(C)C,non-mutagenic
+COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],non-mutagenic
+COc1cc(OC)[nH]c(=O)n1,non-mutagenic
+COc1cc(=O)[nH]c(=O)[nH]1,non-mutagenic
+COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O,non-mutagenic
+COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+],non-mutagenic
+COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O,non-mutagenic
+COc1cc(O)nc(n1)Oc1cccc(c1C(=O)[O-])Oc1nc(OC)cc(n1)OC.[Na+],non-mutagenic
+Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F,mutagenic
+Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC,mutagenic
+CCC(=N)C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C,non-mutagenic
+Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC,non-mutagenic
+Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C)\CC,mutagenic
+CCc1oc2c(n1)C(=O)CC(C2)CC(S(=O)(=O)CC)C,non-mutagenic
+CCOc1nc(NC(=O)N)nc(n1)NC,non-mutagenic
+CCOc1nc(NC)nc(n1)N,non-mutagenic
+CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,non-mutagenic
+CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,non-mutagenic
+COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O,non-mutagenic
+CCOc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,non-mutagenic
+OC(=O)c1ccccc1S(=O)(=O)N,non-mutagenic
+CCOc1nc(N)nc(n1)N,non-mutagenic
+CCCSP(=O)(SCCC)OCC,non-mutagenic
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,non-mutagenic
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,non-mutagenic
+OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,non-mutagenic
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,non-mutagenic
+COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,non-mutagenic
+N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,non-mutagenic
+CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O,non-mutagenic
+Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl,non-mutagenic
+CNC(=O)C1=NN=C([CH]1)Br,non-mutagenic
+N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,non-mutagenic
+OCC=C(CCC=C(C)C)C,non-mutagenic
+CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C,non-mutagenic
+Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C,non-mutagenic
+Clc1cc(C)c2c(c1)c(=O)n(c(n2)C1=NN=C([CH]1)Br)C,non-mutagenic
+Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,non-mutagenic
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,non-mutagenic
+Nc1cn[nH]c(=O)c1Cl,non-mutagenic
+Cn1ncc(c(c1=O)Cl)N,non-mutagenic
+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,non-mutagenic
+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,non-mutagenic
+O=C1CCc2c(O1)ccc(c2C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic
+Cc1cc(cc(c1)C(=O)O)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,non-mutagenic
+ClCC[N+](C)(C)C.[Cl-],non-mutagenic
+COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N,non-mutagenic
+OC(=O)c1ccccc1C(F)(F)F,non-mutagenic
+NC(=O)c1ccccc1C(F)(F)F,mutagenic
+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,non-mutagenic
+OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,non-mutagenic
+Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O,non-mutagenic
+OC(=O)CCc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,non-mutagenic
+OC(=O)/C=C/c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,non-mutagenic
+OC(=O)C(Cc1cc(c(cc1Cl)F)n1ncn(c1=O)C(F)F)Cl,non-mutagenic
+OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,non-mutagenic
+FC(n1c(C)n[nH]c1=O)F,non-mutagenic
+OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl,non-mutagenic
+COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,non-mutagenic
+OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O,non-mutagenic
+Clc1cccc(c1)NC(=O)N(C)C,non-mutagenic
+CN(C(=O)Nc1cc(Cl)cc(c1)Cl)C,non-mutagenic
+CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC,non-mutagenic
+CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC,non-mutagenic
+CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC,non-mutagenic
+OC(=O)CC(C1CCCS(=O)(=O)C1)CC(=O)O,non-mutagenic
+OC(=O)CC(C1CCCS(=O)C1)CC(=O)O,non-mutagenic
+CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C,non-mutagenic
+OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C,non-mutagenic
+Clc1[nH]c(=O)c(cc1Cl)Cl,non-mutagenic
+COC(=O)Nc1nc2c([nH]1)cc(cc2)O,non-mutagenic
+CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,non-mutagenic
+CC(c1ccc(cc1)C(C)(C)C)O,non-mutagenic
+O=c1nc[nH]c2c1cccc2,non-mutagenic
+Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,non-mutagenic
+CN=C=S,non-mutagenic
+CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,non-mutagenic
+O=c1ccc(c[nH]1)C(F)(F)F,mutagenic
+Nc1ncn[nH]1,mutagenic
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,non-mutagenic
+OC(=O)c1cccc2c1OC(O2)(F)F,non-mutagenic
+N#CC1=C(C(=O)NC1=O)c1cccc2c1OC(O2)(F)F,non-mutagenic
+NC(=O)C(c1cccc2c1OC(O2)(F)F)O,non-mutagenic
+N#CC1C(=O)NC(=O)C1c1cccc2c1OC(O2)(F)F,non-mutagenic
+N#CC1(OC1(C(=O)N)c1cccc2c1OC(O2)(F)F)C(=O)O,non-mutagenic
+OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,non-mutagenic
+ClOCl.[Cu+2],mutagenic
+[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-],mutagenic
+[Cu].[Cu].O,non-mutagenic
+[O-]S(=O)(=O)[O-].[Cu+2].O.O.O.O.O,non-mutagenic
+[O-]c1cccc2c1nccc2.[O-]c1cccc2c1nccc2.[Cu+2],mutagenic
+[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-],non-mutagenic
+Cl[Cu]Cl,non-mutagenic
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,non-mutagenic
+NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,non-mutagenic
+Clc1cc(ccc1Oc1ccc(c(c1)F)N)C(F)(F)F,mutagenic
+CNC(=O)Nc1cccc(c1)C(F)(F)F,non-mutagenic
+[O-]P(=O)(OC)O,non-mutagenic
+CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,non-mutagenic
+Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O,non-mutagenic
+c1ncn[nH]1,non-mutagenic
+Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1,non-mutagenic
+Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O,non-mutagenic
+CNC(=O)CSP(=O)(OC)OC,mutagenic
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,non-mutagenic
+Fc1c(N)cc(c(c1Cl)F)Cl,non-mutagenic
+NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F,non-mutagenic
+[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+],non-mutagenic
+CC(=O)NC(C(=O)O)CCP(=O)(O)C,non-mutagenic
+OC(=O)CCP(=O)(O)C,non-mutagenic
+OC(=O)CP(=O)(O)C,non-mutagenic
+COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl,non-mutagenic
+OC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C,non-mutagenic
+COc1cc(OC)nc(n1)Cc1n(C)nc(c1C(=O)O)Cl,non-mutagenic
+Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,non-mutagenic
+OC(=O)C(c1ccc(cc1Cl)Cl)Cn1cncn1,non-mutagenic
+OC(=O)Cn1cncn1,non-mutagenic
+Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F,non-mutagenic
+Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,mutagenic
+NC(=O)c1c(Cl)cccc1Cl,non-mutagenic
+OC(=O)c1ncc(cc1Cl)C(F)(F)F,non-mutagenic
+NC(=O)c1c(Cl)ccc(c1Cl)O,non-mutagenic
+CS(=O)c1cc(cnc1C(=O)O)C(F)(F)F,non-mutagenic
+OC(=O)c1ccc(cc1S(=O)(=O)O)C(F)(F)F,non-mutagenic
+Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F,non-mutagenic
+O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,non-mutagenic
+OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,non-mutagenic
+O=C1C(O)CC(C(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)O,non-mutagenic
+OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O,non-mutagenic
+O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C,non-mutagenic
+Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F,non-mutagenic
+Cn1nc(c(c1)C(=O)O)C(F)F,non-mutagenic
+FC(C1=C(C=N[N]1)C(=O)O)F,non-mutagenic
+OC[C@H]1O[C@@H](On2nc(c(c2)C(=O)Nc2ccccc2c2cc(F)c(c(c2)F)F)C(F)F)[C@@H]([C@H]([C@@H]1O)O)O,non-mutagenic
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,non-mutagenic
+COc1nc(C)nc(n1)N,non-mutagenic
+OC(=O)c1sccc1S(=O)(=O)N,non-mutagenic
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,non-mutagenic
+NC(=O)Nc1nc(C)nc(n1)C(=O)C,non-mutagenic
+O=C1NS(=O)(=O)c2c1scc2,non-mutagenic
+Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,non-mutagenic
+COC(=O)c1sccc1S(=O)(=O)N,non-mutagenic
+[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,non-mutagenic
+[O-][N+](=O)NC(=NC)NCc1cnc(s1)Cl,non-mutagenic
+CN1COCN(C1=N)Cc1cnc(s1)Cl,non-mutagenic
+COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,non-mutagenic
+Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F,non-mutagenic
+OC(=O)c1n[nH]c(n1)S(=O)(=O)N,non-mutagenic
+NS(=O)(=O)c1ncn[nH]1,non-mutagenic
+Oc1cccc2c1OC(C2O)(C)C,non-mutagenic
+Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1,non-mutagenic
+N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O,non-mutagenic
+COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)CC(=O)O)C,non-mutagenic
+COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C,non-mutagenic
+OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,non-mutagenic
+CC(N1C(=O)SCN(C1=O)c1ccccc1)C,non-mutagenic
+CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C,non-mutagenic
+CC(NC(=O)Nc1ccccc1)C,non-mutagenic
+CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C,non-mutagenic
+OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl,non-mutagenic
+CCS(=O)C(CC(CC(=O)O)CC(=O)O)C,non-mutagenic
+CCS(=O)(=O)C(CC(CC(=O)O)CC(=O)O)C,non-mutagenic
+Brc1nn(c(c1)C(=O)N)c1ncccc1Cl,non-mutagenic
+C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc(cc1F)C(=O)O,non-mutagenic
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,non-mutagenic
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,non-mutagenic
+[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,non-mutagenic
+CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C,non-mutagenic
+CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,non-mutagenic
+CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O,non-mutagenic
+CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O,non-mutagenic
+CO/N=C(\c1ccccc1COc1cc(O)ccc1C)/C(=O)O,non-mutagenic
+CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C,non-mutagenic
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,non-mutagenic
+Cc1ccc(cc1)C(N)C,non-mutagenic
+[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O,non-mutagenic
+[O-][N+](=O)NC1=NC(CN1Cc1ccc(nc1)Cl)O,non-mutagenic
+[O-][N+](=O)Nc1nccn1Cc1ccc(nc1)Cl,non-mutagenic
+O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl,non-mutagenic
+CCc1noc(c1)NC(=O)c1c(OC)cccc1OC,non-mutagenic
+COc1cccc(c1C(=O)N)OC,non-mutagenic
+O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,non-mutagenic
+[O-]S(=O)(=O)[O-].[Fe+2],non-mutagenic
+CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O,non-mutagenic
+CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,non-mutagenic
+Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F,non-mutagenic
+Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F,non-mutagenic
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,non-mutagenic
+CC1OC(C)OC(OC(O1)C)C,non-mutagenic
+Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,non-mutagenic
+O=C(N(C)C)Nc1ccc(cc1)C(C)C,mutagenic
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,non-mutagenic
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,non-mutagenic
+CCCN(C(=O)SCc1ccccc1)CCC,non-mutagenic
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,non-mutagenic
+[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC,non-mutagenic
+O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,non-mutagenic
+OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C,non-mutagenic
+CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C,non-mutagenic
+C[N+]1(C)CCCCC1.[Cl-],non-mutagenic
+OC1CC[N+](CC1)(C)C.[Cl-],non-mutagenic
+CNC(=O)O/N=C(/C(=O)N(C)C)\SC,non-mutagenic
+CN(C(=O)C#N)C,non-mutagenic
+CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C,non-mutagenic
+CNC(=O)ON=C(SC)C,non-mutagenic
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,non-mutagenic
+CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2],non-mutagenic
+CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,non-mutagenic
+CCCn1c(OCCC)nc2c(c1=O)cccc2,non-mutagenic
+Cc1cc(C)nc(n1)Nc1ccccc1,non-mutagenic
+Cc1cc(C)nc(n1)N,non-mutagenic
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,mutagenic
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,non-mutagenic
+C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,non-mutagenic
+Cc1nnc(c(=O)n1N)c1ccccc1,non-mutagenic
+Cc1n[n+]([O-])c(c(=O)n1N)c1ccccc1,mutagenic
+COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,non-mutagenic
+C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,non-mutagenic
+C#CCOC(c1ccc(cc1)Cl)C(=O)NCCC(=O)O,non-mutagenic
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,non-mutagenic
+FC(C(Oc1cc(Cl)c(cc1Cl)N)(F)F)C(F)(F)F,non-mutagenic
+COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,non-mutagenic
+NC1=NN=C([N]1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,non-mutagenic
+COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,non-mutagenic
+Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,non-mutagenic
+N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F,non-mutagenic
+N#Cc1ccc(cc1)C1(O)N(C(=O)NN=C1c1cccc(c1)C(F)(F)F)c1ccc(cc1)OC(F)(F)C,non-mutagenic
+OC(=O)c1cccc(c1)C(F)(F)F,non-mutagenic
+N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,non-mutagenic
+N#Cc1ccc(cc1)C(=O)O,non-mutagenic
+COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,non-mutagenic
+COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,non-mutagenic
+COc1nccc(c1S(=O)(=O)O)C(F)(F)F,non-mutagenic
+COc1nccc(c1S(=O)(=O)N)C(F)(F)F,non-mutagenic
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O,non-mutagenic
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O,non-mutagenic
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O,non-mutagenic
+Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O,non-mutagenic
+CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl,non-mutagenic
+OCC(C1(Cl)CC1)(Cc1ccccc1Cl)O,non-mutagenic
+COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,non-mutagenic
+COc1cnc(n2c1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)O,non-mutagenic
+FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F,non-mutagenic
+FC(COc1cccc(c1S(=O)(=O)NC1=NN=C[N]1)C(F)(F)F)F,non-mutagenic
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,non-mutagenic
+Clc1nnc(c(c1)O)c1ccccc1,non-mutagenic
+COc1cc(Cl)nnc1c1ccccc1,non-mutagenic
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,non-mutagenic
+NC(=N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,non-mutagenic
+FC(CCc1ccccc1S(=O)(=O)N)(F)F,non-mutagenic
+ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl,non-mutagenic
+O=c1[nH]cc(cc1O)C(F)(F)F,mutagenic
+CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,non-mutagenic
+N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl,non-mutagenic
+Cl/C(=C\[C@H]1[C@H](C1(C)C)C(=O)O)/C(F)(F)F,non-mutagenic
+Cl/C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F,non-mutagenic
+NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,non-mutagenic
+N#CC(c1cccc(c1)Oc1ccccc1)O,non-mutagenic
+OCc1cccc(c1)Oc1ccccc1,non-mutagenic
+OC(=O)C(c1cccc(c1)Oc1ccccc1)O,non-mutagenic
+CC1=NNC(=O)N(C1)N=Cc1cccnc1,non-mutagenic
+CC1=NNC(=O)N(C1)N,non-mutagenic
+O=Cc1cccnc1,non-mutagenic
+O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCO/N=C(\C)/C,non-mutagenic
+CCCOC(=O)NCCC[NH+](C)C.[Cl-],non-mutagenic
+CSc1nnc(c(=O)n1N)C(C)(C)C,non-mutagenic
+O=c1[nH]c(=O)[nH]nc1C(C)(C)C,non-mutagenic
+NC(C(=O)O)Cc1ncn[nH]1,non-mutagenic
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,non-mutagenic
+CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl,non-mutagenic
+CCCN(C(=O)NC=O)CCOc1c(Cl)cc(cc1Cl)Cl,non-mutagenic
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,non-mutagenic
+CNc1nc(C)c(c(n1)O)C,non-mutagenic
+CN(c1nc(C)c(c(n1)O)C)C,non-mutagenic
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,mutagenic
+O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,non-mutagenic
+N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1,non-mutagenic
+OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F,non-mutagenic
+CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,non-mutagenic
+CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,non-mutagenic
+CCc1cc(cc(c1c1c(O)n2n(c1=O)CCOCC2)CC)C(=O)O,non-mutagenic
+CCc1cc(CO)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,non-mutagenic
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,non-mutagenic
+Clc1ccc(cc1)CNC1CCCC1,non-mutagenic
+Clc1ccc2c(c1)oc1-c(n2)cc(c(=O)c1)N,mutagenic
+CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C,non-mutagenic
+CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)CC(O)(C)C,non-mutagenic
+O=C(c1c(C)nn(c1F)C)Nc1ccccc1C(=O)C,non-mutagenic
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,mutagenic
+OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,non-mutagenic
+OC(C(=O)O)Cn1cncn1,non-mutagenic
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,non-mutagenic
+O=C(c1ccccc1NS(=O)(=O)O)N(C)C,non-mutagenic
+COc1nc(NC(=O)N)nc(c1)OC,non-mutagenic
+COc1nc(NC(=O)NOS(=O)Nc2ccccc2C(=O)N(C)C)nc(c1)O,non-mutagenic
+[O-]P([O-])[O-].[K+].[K+].[K+],non-mutagenic
+[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3],non-mutagenic
+OP(O)O,non-mutagenic
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,non-mutagenic
+N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O,non-mutagenic
+ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
+NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
+O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O,non-mutagenic
+[Na]OS(=O)(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
+O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O,non-mutagenic
+CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
+OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1,non-mutagenic
+O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
+CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,non-mutagenic
+OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,non-mutagenic
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,mutagenic
+O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C,non-mutagenic
+OC(=O)c1ccc(cc1N)S(=O)(=O)C,non-mutagenic
+[S-]C(=S)NC.[Na+],mutagenic
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,non-mutagenic
+OC(=O)C(Oc1cccc2c1cccc2)C,non-mutagenic
+CC1=CC[C@@H](CC1)C(=C)C,non-mutagenic
+CNC(=O)Nc1ccc(cc1)C(C)C,non-mutagenic
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,non-mutagenic
+COC(=O)c1ccccc1S(=O)(=O)NC(=O)N,non-mutagenic
+COC(=O)c1ccccc1S(=O)(=O)N,non-mutagenic
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,non-mutagenic
+CN(C(=O)c1cccnc1S(=O)(=O)N)C,non-mutagenic
+NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,non-mutagenic
+O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N,non-mutagenic
+CNC(=O)c1cccnc1S(=O)(=O)N,non-mutagenic
+COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,non-mutagenic
+COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,non-mutagenic
+COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C,non-mutagenic
+COCC(=O)Nc1c(C)cccc1C,non-mutagenic
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,non-mutagenic
+Nc1nc(nc(n1)O)NC(C)(C)C,non-mutagenic
+CCNc1nc(O)nc(n1)NC(C)(C)C,non-mutagenic
+Nc1nc(nc(n1)Cl)NC(C)(C)C,non-mutagenic
+Oc1nc2NC(C(n2c(=O)n1)O)(C)C,non-mutagenic
+CC(Nc1nc(O)nc(n1)O)(C)C,non-mutagenic
+Cn1c(O)nc(nc1=O)NC(C)(C)C,non-mutagenic
+CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC,non-mutagenic
+COP(=S)(SC(C(=O)O)CC(=O)O)OC,non-mutagenic
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O,non-mutagenic
+CNC(=O)Nc1ccc(cc1)Br,non-mutagenic
+NC(=O)Nc1ccc(cc1)Br,non-mutagenic
+CONC(=O)Nc1ccc(cc1)Br,non-mutagenic
+COc1cc(O)nc(n1)NC(=O)N,non-mutagenic
+OCC(c1ccc(cc1)NC(=O)N(C)C)C,non-mutagenic
+O=C(N(C)C)Nc1ccc(cc1)C(O)(C)C,non-mutagenic
+CC(c1ccc(cc1)NC(=O)N)C,non-mutagenic
+CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O,non-mutagenic
+ClCCP(=O)(O)O,non-mutagenic
+OCCP(=O)(O)O,non-mutagenic
+OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,non-mutagenic
+[O-]Cl.[Na+],mutagenic
+FS(=O)(=O)F,non-mutagenic
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,mutagenic
+OC(=O)c1ccc(cc1Cl)S(=O)(=O)C,non-mutagenic
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,non-mutagenic
+CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=N)N)cccc2,non-mutagenic
+CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=O)N)cccc2,non-mutagenic
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,non-mutagenic
+CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,non-mutagenic
+CCc1nn(c(c1Cl)C(=O)Nc1ccc(cc1)C(C(=O)O)(C)C)C,non-mutagenic
+CCc1nn(c(c1Cl)C(=O)N)C,non-mutagenic
+COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC,non-mutagenic
+Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)C,mutagenic
+OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C,non-mutagenic
+Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,non-mutagenic
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,non-mutagenic
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,non-mutagenic
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,non-mutagenic
+CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl,non-mutagenic
+CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1,non-mutagenic
+CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1,non-mutagenic
+OC(=O)C(CC(=O)O)CC(=O)O,non-mutagenic
+O=C(/C=C(/C1CC1)\O)CC(C(=O)O)CC(=O)O,non-mutagenic
+O=C(c1c(O)cc(cc1O)C(=O)O)C1CC1,non-mutagenic
+OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,non-mutagenic
+O[C@@H](C1/C(=C/c2ccc(cc2)Cl)/[C@@H](CC1(C)C)O)Cn1cncn1,non-mutagenic
+OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,non-mutagenic
+COC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,non-mutagenic
+OC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,non-mutagenic
+COCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,non-mutagenic
+OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,non-mutagenic
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,non-mutagenic
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)O,non-mutagenic
+CCONC(=C1C(=O)CC(CC1=O)c1c(C)cc(cc1C)C)CC,non-mutagenic
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,non-mutagenic
+CCS(=O)(=O)c1cccnc1S(=O)(=O)N,non-mutagenic
+COc1cc(OC)nc(n1)N(c1ncccc1S(=O)(=O)CC)C(=O)N,non-mutagenic
+CCO[C@H]1[C@@H](OC)[C@H](OC2C[C@@H]3[C@@H](C2)[C@@H]2C=C4C([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,non-mutagenic
+CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)OC2CC[C@@H]([C@H](O2)C)NC)O[C@H]([C@@H]1OC)C,non-mutagenic
+O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2CC[C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C(=O)[C@@H]1C,non-mutagenic
+O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2C=C([C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C)C(=O)[C@@H]1C,non-mutagenic
+NC1=C(Cl)C(=O)c2c(C1=O)cccc2,non-mutagenic
+ClC(=C(Cl)Cl)CS(=O)(=O)O,non-mutagenic
+COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,non-mutagenic
+COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1c(C)scc1C(=O)O,non-mutagenic
+COC(=O)c1csc(c1S(=O)(=O)N)C,non-mutagenic
+COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc([nH]c1=O)OC)C,non-mutagenic
+O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,non-mutagenic
+FC(Oc1ccc(cc1)N)(F)F,non-mutagenic
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,non-mutagenic
+CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,non-mutagenic
+Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,non-mutagenic
+O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C,non-mutagenic
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,non-mutagenic
+Nc1ccc(cc1Cl)C(F)(F)F,non-mutagenic
+CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C,non-mutagenic
+N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1,non-mutagenic
+COc1ccc(cc1[O-])[N+](=O)[O-].[Na+],non-mutagenic
+[O-][N+](=O)c1ccccc1[O-].[Na+],non-mutagenic
+[O-]c1ccc(cc1)[N+](=O)[O-].[Na+],non-mutagenic
+CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C,non-mutagenic
+OC[C@H]1O[C@@H](OCc2ccc(cc2)NS(=O)(=O)N(C)C)C[C@@H]([C@@H]([C@@H]1O)O)O,non-mutagenic
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,non-mutagenic
+OCc1ccc(cc1)NS(=O)(=O)N(C)C,non-mutagenic
+OCC1OC(Oc2cc(C)ccc2NS(=O)(=O)N(C)C)C(C(C1O)O)O,non-mutagenic
+Cc1ccc(c(c1)O)NS(=O)(=O)N(C)C,non-mutagenic
+O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,non-mutagenic
+CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,non-mutagenic
+CCC[N+](CC1COC2(O1)CCC(CC2)C(C)(C)C)(CC)[O-],non-mutagenic
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,non-mutagenic
+CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,non-mutagenic
+COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,non-mutagenic
+OC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,non-mutagenic
+OC1CCC2(CC1)NC(=O)C(C2O)(O)c1cc(C)ccc1C,non-mutagenic
+COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C,non-mutagenic
+Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,non-mutagenic
+Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,mutagenic
+Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,non-mutagenic
+CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,non-mutagenic
+O=C1NC(=O)N[C@@]1(C)c1ccccc1,non-mutagenic
+O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1,non-mutagenic
+CSC1=N[C@@](C(=O)N1)(C)c1ccccc1,non-mutagenic
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,non-mutagenic
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,non-mutagenic
+CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,non-mutagenic
+CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C,non-mutagenic
+O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,non-mutagenic
+O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C,non-mutagenic
+O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,non-mutagenic
+N#CCNC(=O)c1cnccc1C(F)(F)F,non-mutagenic
+OC(=O)c1cnccc1C(F)(F)F,non-mutagenic
+NC(=O)c1cnccc1C(F)(F)F,non-mutagenic
+O=C(c1cnccc1C(F)(F)F)NCC(=O)O,non-mutagenic
+O=C(c1cnccc1C(F)(F)F)NCC(=O)N,non-mutagenic
+Oc1ncc(c(c1)C(F)(F)F)C(=O)O,non-mutagenic
+CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,non-mutagenic
+CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1,non-mutagenic
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,non-mutagenic
+CC(C[N+]1([O-])CCCCC1)Cc1ccc(cc1)C(C)(C)C,non-mutagenic
+Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,non-mutagenic
+Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F,non-mutagenic
+C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,non-mutagenic
+Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,non-mutagenic
+OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C,non-mutagenic
+OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl,mutagenic
+N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,non-mutagenic
+NC(=O)N=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,non-mutagenic
+CC(c1ccc(nc1)C(F)(F)F)O,non-mutagenic
+CCc1ccc(nc1)C(F)(F)F,non-mutagenic
+CC(S(=O)(=N)C)c1ccc(nc1)C(F)(F)F,non-mutagenic
+CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F,non-mutagenic
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,non-mutagenic
+CNC(=O)Oc1cccc(c1)N=CN(C)C.Cl,non-mutagenic
+c1coc(c1)c1nc2c([nH]1)cccc2,non-mutagenic
+CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,non-mutagenic
+CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,non-mutagenic
+CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C,non-mutagenic
+[O-]P(=O)([O-])[O-].[Fe+3],non-mutagenic
+Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,non-mutagenic
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,non-mutagenic
+Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,non-mutagenic
+C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,non-mutagenic
+C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl,non-mutagenic
+O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,non-mutagenic
+O[C@H]1CCCC[C@@H]1NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,non-mutagenic
+O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,non-mutagenic
+OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,non-mutagenic
+C[C@@H]1NC(=O)S[C@H]1c1ccc(cc1)Cl,non-mutagenic
+O[C@@H]1CC[C@@H](CC1)NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,non-mutagenic
+O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,non-mutagenic
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,non-mutagenic
+Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,non-mutagenic
+Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,non-mutagenic
+COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+],non-mutagenic
+COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,non-mutagenic
+COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,non-mutagenic
+OC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,non-mutagenic
+COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,non-mutagenic
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic
+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)C,non-mutagenic
+O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)CO,non-mutagenic
+O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O,non-mutagenic
+OC(=O)Cc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic
+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(O)C,non-mutagenic
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O,non-mutagenic
+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,non-mutagenic
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+N#Cc1nn(c(c1S(=O)(=O)O)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+Cc1cc(=O)[nH]o1,non-mutagenic
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,non-mutagenic
+Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,non-mutagenic
+C=CCSC(=O)n1c(N)c(c(=O)n1C(C)C)c1ccccc1C,non-mutagenic
+Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C,non-mutagenic
+OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,non-mutagenic
+COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,non-mutagenic
+O=c1[nH]cc(cc1Cl)C(F)(F)F,non-mutagenic
+Cn1cc(cc(c1=O)Cl)C(F)(F)F,non-mutagenic
+COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,non-mutagenic
+Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,non-mutagenic
+CNc1nc(OCC(F)(F)F)nc(n1)N,non-mutagenic
+FC(COc1nc(N)nc(n1)N)(F)F,non-mutagenic
+O=C1NS(=O)(=O)c2c1cccc2C,non-mutagenic
+NCP(=O)(O)O,non-mutagenic
+CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,non-mutagenic
+OC(=O)C(F)(F)F,non-mutagenic
+CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,non-mutagenic
+OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1,non-mutagenic
+Oc1cc2O[C@@H](Cc2c2c1c(=O)c1c(n2C)cccc1)[C@@]1(C)CO1,mutagenic
+C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C,non-mutagenic
+COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2,mutagenic
+N1[C@@H]2[C@H]1c1cscc1-c1c2csc1,mutagenic
+CCCC[C@H](COC(=O)COc1ccc(cc1Cl)Cl)CC,non-mutagenic
+CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC.Cl.O,non-mutagenic
+F[C@H](C(C(Cl)(F)F)(F)F)Cl,non-mutagenic
+Nc1cc(N)c(cc1/N=N/c1ccccc1)C,mutagenic
+Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,mutagenic
+C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,non-mutagenic
+OC(=O)C1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@H]1C(=O)NC(C)(C)C)C,non-mutagenic
+OC(=O)COc1ccc(cc1Cl)Cl.OCCNCCO,non-mutagenic
+C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O,non-mutagenic
+OC(=O)CC[C@@H](C(=O)O)N.[K+].O,non-mutagenic
+Cc1nccc2c1[nH]c1c2cccc1.Cl,mutagenic
+O=NN1CCO[C@H](C1)O,mutagenic
+O1CCO[C@@H]2CCCC[C@H]2OCCOCCO[C@H]2[C@H](OCC1)CCCC2,non-mutagenic
+COc1cc(ccc1/N=N/c1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,mutagenic
+CC([C@H]1c2cc(C(=O)C)c(cc2C([C@@H]1C)(C)C)C)C,non-mutagenic
+CO[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,mutagenic
+CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,mutagenic
+O=C1c2ccccc2C(=O)c2c1ccc(c2O)C,mutagenic
+C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1,non-mutagenic
+CCCC[C@H]1CO1,non-mutagenic
+O=C1[C@@H]2O[C@@H]2[C@@H]2c3c1c1=C(O)C=C[C@H]4c1c(c3=C(C=C2)O)C(=O)[C@H]1[C@@H]4O1,mutagenic
+COc1ccc(cc1N)N,mutagenic
+OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O.[Na+],non-mutagenic
+[O-][N+](=C1CCCC1)[O-],mutagenic
+CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1.[Na+],non-mutagenic
+O[C@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,mutagenic
+O[C@@H](COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C,non-mutagenic
+OC(=O)[C@H](CC(=O)c1cccc(c1N)O)N,non-mutagenic
+NCC[C@H](N)C,non-mutagenic
+Nc1nc(C)c2c(c1)[nH]c1c2cccc1,mutagenic
+OC(=O)[C@H]1N[C@@H](C)c2c(C1)c1ccccc1[nH]2,non-mutagenic
+C/C=C/C=O,mutagenic
+Nc1ccc2c(c1)cc1c([n+]2C)cccc1.Cl,mutagenic
+CCCCNCCCNCCCNC(=O)c1csc(n1)c1csc(n1)CCNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([C@@H]([C@H](NC(=O)[C@H]([C@H](c1nc[nH]c1)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O)O)O)NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C)O)C,mutagenic
+CCOc1ccc(cc1)/N=[N+](/c1ccc(cc1)OCC)\[O-],non-mutagenic
+O=CC1=C[C@]2(O)CC(C[C@@H]2[C@H](C=C1C=O)C)(C)C,mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,mutagenic
+Nc1ccc(c(c1)C)N,mutagenic
+COc1ccc(c(c1)/N=N/c1c(O)ccc2c1cccc2)OC,mutagenic
+CN(c1ccc(cc1)/N=N/c1cccc2c1cccc2)C,mutagenic
+O=c1[nH]c(=O)n(cc1F)[C@H]1CCCO1,non-mutagenic
+O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1.[K+],non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,non-mutagenic
+c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)O3)cccc4,mutagenic
+Br[C@H]([C@H](Br)C)CO[P@](=O)(OC[C@@H]([C@H](Br)C)Br)OC[C@@H]([C@H](Br)C)Br,mutagenic
+OC[C@H]1O[C@H](C(=O)[C@@H]1O)n1cnc2=C(NCN=c12)N,non-mutagenic
+OC(=O)C[C@H](C(=O)O)O,non-mutagenic
+C=CCc1ccccc1OC[C@@H](CNC(C)C)O,non-mutagenic
+O=C(Cc1cnc(nc1N)C)N/C(=C(/SC(=O)c1ccccc1)\CCOC(=O)c1ccccc1)/C.Cl,non-mutagenic
+OC(=O)/C=C\C(=O)O.[Na+].[Na+],non-mutagenic
+COC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],mutagenic
+CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,non-mutagenic
+ON1c2ccccc2C(=O)[C@@]1(C)c1ccccc1,non-mutagenic
+c1ccc(cc1)CN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
+O[C@H]1[C@H](O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],mutagenic
+Cl[C@@H](c1ccccc1)C(=O)NCc1ccccc1,mutagenic
+O(C[C@@H]1OC1)CCOC[C@@H]1OC1,mutagenic
+OC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,mutagenic
+N#CC(/N=N/C(C#N)(C)C)(C)C,non-mutagenic
+CCC(=O)O.[Na+],non-mutagenic
+CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+].O,mutagenic
+Br[C@H]1[C@H](Cl)[C@H](Br)[C@@H]([C@H]([C@H]1Br)Br)Br,non-mutagenic
+Cl[C@H]1O[C@H]1CBr,mutagenic
+CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@@H]([C@]1(C)O)O)C)C)C)(C)O,non-mutagenic
+CNP1(=NP(=NP(=N1)(NC)NC)(NC)NC)NC,non-mutagenic
+CCOS(=O)(=O)C,mutagenic
+OC(=O)[C@H](CC[S@](=O)(=N)C)N,non-mutagenic
+[N-]=[N+]=CC(=O)NCC(=O)NN,mutagenic
+CC(=O)Nc1cccc(c1)N,mutagenic
+Nc1cccc(c1C)N.Cl.Cl,mutagenic
+OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N,non-mutagenic
+[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])F,mutagenic
+COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cncc2)C,mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,mutagenic
+ClC/C=C/Cl,mutagenic
+Nc1ccccc1c1ccccc1.Cl,mutagenic
+N[C@H](C(=O)O)CS/C=C/Cl,non-mutagenic
+CNC1Cc2cccc3c2c(C1)ccc3.Cl,mutagenic
+c1ccc2c(n1)[C@@H]1O[C@@H]1[C@@H]1[C@H]2O1,non-mutagenic
+CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,mutagenic
+[O-][N+](=O)c1cccc2c1[nH]nc2,mutagenic
+OC(=O)c1cc2ccccc2cc1O,non-mutagenic
+O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,non-mutagenic
+N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C,non-mutagenic
+NC(=O)Nc1cc(ccc1O)[C@@H](CNC(C)(C)C)O.Cl,non-mutagenic
+O=CC(=C(C)C)Cl,mutagenic
+OC(=O)C([C@@](C([C@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,non-mutagenic
+[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-],non-mutagenic
+Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2,mutagenic
+c1ccc2-c3c4c(-c2c1)cccc4ccc3,mutagenic
+Fc1ccc2-c3c([C@H](c2c1)C)cccc3,mutagenic
+ClCCN([P@]1(=O)OCCCN1CCCl)CCCl,mutagenic
+OCCN(c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,mutagenic
+ONc1nc(N)nc2c1nc[nH]2,mutagenic
+OC(=O)C/C(=C\C(=O)O)/C(=O)O,non-mutagenic
+O=NN(C)C,mutagenic
+CNC(=O)O/N=C/C(SC)(C)C,non-mutagenic
+O=Cc1c2ccccc2cc2c1cccc2,non-mutagenic
+OS(=O)(=O)O.COc1ccc(cc1N)N,mutagenic
+CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,non-mutagenic
+CCc1c2ccc3c(c2cc2c1cccc2)[C@@H]1O[C@@H]1[C@@H]([C@H]3O)O,mutagenic
+[O-][N+](=O)[C@@H](CC)C,non-mutagenic
+O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1,non-mutagenic
+Cc1ccc(cc1)/N=N/NCc1ccccc1,mutagenic
+CCC/C=C(/C=O)\CC,non-mutagenic
+OC[C@H]1O[C@@H](O[C@@]23C=C(C)C4([C@]([C@@H]3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C,mutagenic
+Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O.[Na+].[Na+],mutagenic
+N[C@@H]1CCC[C@H](C1)N,non-mutagenic
+O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2,mutagenic
+C1CCC(CC1)[N@@]1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
+Cl[C@@H](C=C)CCl,non-mutagenic
+COc1ccccc1N.Cl,mutagenic
+BrC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,mutagenic
+C/N=N/O.[K+],mutagenic
+CN(c1ccc(cc1)/N=N/c1ccc2c(c1)scn2)C,mutagenic
+C/C(=C\C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)/CC/C=C(\CCC=C(C)C)/C,non-mutagenic
+O[C@H]([C@H](C(=O)O)O)C(=O)O.[Na+].[Na+],non-mutagenic
+OS(=O)(=O)c1cc2ccc(c(c2c(c1)S(=O)(=O)O)/N=N/c1ccc(cc1C)c1ccc(c(c1)C)/N=N/c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)O.[Na+].[Na+],mutagenic
+C=CS(=O)(=O)C,non-mutagenic
+CC(C[C@H](O)C)C,non-mutagenic
+COC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,mutagenic
+O=C/C=C/c1ccccc1,non-mutagenic
+Brc1ccccc1c1ccccc1,non-mutagenic
+COc1ccc(cc1)CNC(=O)[C@H](Br)C,mutagenic
+CSCC[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+Cc1cc(ccc1N)/N=N/c1ccccc1C,mutagenic
+[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,mutagenic
+OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].O,non-mutagenic
+C[C@]1(OC1)c1ccccc1,mutagenic
+C[C@@H]1c2ccccc2-c2c1cc(C)c(c2)C,mutagenic
+CCCCCC[C@@H]1OC1,non-mutagenic
+O=C1C=CC(=[N+]=[N-])C=C1,mutagenic
+COC1(CCCC1)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H]1S[C@H]1C2,non-mutagenic
+CN(/N=N/c1ccc(cc1)[N+](=O)[O-])C,mutagenic
+OC[C@H](COP(=O)(O)O)O.[K+].[K+],non-mutagenic
+COc1cc(ccc1O)C[C@H]1CO1,mutagenic
+N[C@H](C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,mutagenic
+O[C@H]1C=CC=C[C@@H]1O,mutagenic
+CC/N=N/O.[K+],mutagenic
+OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)C[C@@H](O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,mutagenic
+CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)COC(=O)C,mutagenic
+C1COCCO[C@@H]2CCCC[C@H]2OCCOCCOCCO[C@H]2[C@H](OCCO1)CCCC2,non-mutagenic
+CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.Cl,non-mutagenic
+O[I](=O)(=O)=O.NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,non-mutagenic
+CCc1cc2ccccc2c2c1c1[C@@H]3O[C@@H]3[C@@H]([C@H](c1cc2)O)O,mutagenic
+NC[C@@H](C(=O)N[C@@H]1C[C@@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)O,non-mutagenic
+C[C@H]1CN(C)[C@H]2[C@H](C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,non-mutagenic
+OS(=O)(=O)O.OC[P+](CO)(CO)CO,non-mutagenic
+Fc1ccc2-c3c(-c4c2c1ccc4)c1ccccc1cc3,mutagenic
+Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],non-mutagenic
+COC1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,mutagenic
+O=C1OC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C,non-mutagenic
+Cc1ccc(cc1)/N=N/c1c(O)ccc2c1cccc2,non-mutagenic
+O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,non-mutagenic
+OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,mutagenic
+CCCCCCCCCCSCn1cc[n+](c1)C.Cl,mutagenic
+Nc1c2ccccc2nc2c1cccc2,mutagenic
+CC(=O)[C@H](C(=O)Nc1ccccc1)/N=N/c1ccc(cc1Cl)c1ccc(c(c1)Cl)/N=N/[C@@H](C(=O)Nc1ccccc1)C(=O)C,non-mutagenic
+COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C,non-mutagenic
+O/C=C\1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@]2(C)O)C,non-mutagenic
+OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1nc(N)[nH]c2=O,non-mutagenic
+O/N=C/1\C=C/C(=N/O)/C=C1,mutagenic
+COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,mutagenic
+c1ccc(nc1)c1ccccn1,mutagenic
+[O-][N+](=O)CC,non-mutagenic
+CC(=O)O[C@@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,mutagenic
+Nc1ccc(cc1)Cl.Cl,mutagenic
+ClC(/C(=C(\C(=O)O)/Cl)/C(=O)O)Cl,mutagenic
+O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.Br,non-mutagenic
+NC1CCCCC1.OCCCN[P@](=O)(N(CCCl)CCCl)O,mutagenic
+O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1,non-mutagenic
+ClCCc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,non-mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)cc(cc1)[N+](=O)[O-],mutagenic
+COc1ccc2c3c1C(=O)N(C)C(=O)c3ccc2,non-mutagenic
+[O-]/[N+](=N\c1ccc2-c3c(Cc2c1)cccc3)/c1ccc2-c3c(Cc2c1)cccc3,non-mutagenic
+Cc1cc(O)c(c(=O)o1)C(=O)C.[Na+],non-mutagenic
+O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2nc2ccc3c(c2c1)cccc3,mutagenic
+OS(=O)(=O)c1ccc2c(c1)c(/N=N/c1ccc(c(c1)C(=O)O)O)ccc2/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,mutagenic
+O=CCC=O,mutagenic
+Cc1nsc(c1)N.Cl,mutagenic
+CCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
+O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,non-mutagenic
+CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C,non-mutagenic
+OS(=O)(=O)O.OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@@H]([C@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2ncc(s2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)OC(=O)N)O.OC[C@@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2ncc(s2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)OC(=O)N)O,mutagenic
+O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@]1(C)CC[C@]1([C@H]2CC(C)(C)CC1)C(=O)O)C,non-mutagenic
+CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,non-mutagenic
+Cc1ccc(cc1/N=[N+](/c1cc(ccc1C)[N+](=O)[O-])\[O-])[N+](=O)[O-],non-mutagenic
+c1ccc2c(c1)cc(cc2)OC[C@H]1CO1,mutagenic
+O=C1c2cc3ccccc3cc2-c2c1cccc2,mutagenic
+CNc1ccc(cc1)/N=N/c1ccccc1,mutagenic
+CCN(c1ccc(c(c1)O)N=O)CC.Cl,non-mutagenic
+C[C@@H](c1ccccc1)Br,non-mutagenic
+COc1cc(CNC(=O)[C@H](Br)C)ccc1O,mutagenic
+OC(=O)c1ccccc1.[Na+],non-mutagenic
+OC(=O)[C@@H]1CC(N(C1(C)C)O)(C)C,non-mutagenic
+Cc1ccc2c(-c3ccccc3[C@H]2C)c1,mutagenic
+O=C1CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1[C@]12CCC(=O)O1)C)C,non-mutagenic
+CC[C@H]([C@@H](N(C(=O)[C@@H](C(C)C)NC(=O)[C@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C(=O)N[C@@H](c1nccs1)Cc1ccccc1)C)OC)OC)C,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,mutagenic
+O=c1cn[nH]c(=O)[nH]1.OCCNCCO,mutagenic
+CNC[C@H](c1ccc(c(c1)O)O)O.Cl,non-mutagenic
+CC(=O)Nc1ccc(c2c1c(O)c(/N=N/c1ccc(c3c1cc(cc3)S(=O)(=O)O)/N=N\c1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],non-mutagenic
+Nc1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=N)c1,non-mutagenic
+c1ccc(cc1)c1ccc(cc1)C[C@H]1CO1,mutagenic
+BrC[C@H](c1ccccc1)Br,mutagenic
+CCC/N=N/O.[K+],mutagenic
+NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C.Cl.O.O,non-mutagenic
+OCc1c(O[C@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,mutagenic
+CCC(=O)c1c2cccc(c2c(c2c1cccc2O)O)O,mutagenic
+c1ccc2c(c1)c(OC[C@H]1CO1)ccc2,mutagenic
+OOCc1cn([C@H]2C[C@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,mutagenic
+OCC[C@H](CCC=C(C)C)C,non-mutagenic
+C[C@H]([C@@H](CBr)Br)Cl,mutagenic
+Oc1nc(=O)n(c(=O)n1Cl)Cl.[Na+],non-mutagenic
+COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1CCCC2,mutagenic
+CS(=O)(=O)O.CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC,mutagenic
+COC(=O)[C@@H](NC(=O)C)CSC[C@H](Br)C,mutagenic
+O=[S@@]1OC[C@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,non-mutagenic
+ClCC(=O)NCc1ccccc1,mutagenic
+Fc1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,mutagenic
+O=C1C=C(N2CC2)C(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,mutagenic
+C[C@H](C(=O)NCc1ccc(cc1)Cl)Br,mutagenic
+OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C,non-mutagenic
+O=C(OC(C)(C)C)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,mutagenic
+Cc1ccc(cc1)C[C@@H]1OC1,mutagenic
+COc1cc(N)ccc1N,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2nccc1,mutagenic
+C[C@H](C=O)CC,non-mutagenic
+OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,mutagenic
+OC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,non-mutagenic
+OS(=O)(=O)O.OCc1c2ccc3c(c2cc2c1cccc2)cccc3.[Na+],mutagenic
+CCCCCCCC/C=C/CCCCCCCC(=O)O.NCCO,non-mutagenic
+OC(=O)[C@@H]1CSSC(C(=O)N1)(C)C,non-mutagenic
+CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3,mutagenic
+CCCCCCCOc1ccccc1NC(=O)O[C@@H](CN(CC)CC)C.Cl,non-mutagenic
+COc1ccc(cc1)N.Cl,mutagenic
+O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,non-mutagenic
+O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2,non-mutagenic
+CN(c1ccc(cc1)/N=N/c1cccnc1)C,non-mutagenic
+N[C@H](C(=O)O)CCCCNC[C@@H](C(=O)O)N,non-mutagenic
+COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,non-mutagenic
+OC(=O)CCC(=O)O.[Na+].[Na+],non-mutagenic
+O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C,non-mutagenic
+Cc1c2[C@H]3O[C@H]3c3c(-c2cc2c1cccc2)cccc3,mutagenic
+Nc1ncnc2c1nc[nH]2,mutagenic
+C1CCCCC[C@H]2[C@H](CCCC1)O2,non-mutagenic
+C[C@H]1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,non-mutagenic
+O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc2cccc3c2c1C=C3,mutagenic
+CN[C@@H](C(=O)N([C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)[C@H](c1ccc(cc1)O)C(=O)N)CC(=O)O,non-mutagenic
+N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(Cl)Cl,non-mutagenic
+Nc1nc(N)c2c(n1)[nH]cn2,non-mutagenic
+OC(=O)[C@@H]1N[C@@H](c2ccccc2)c2c(C1)c1ccccc1[nH]2,non-mutagenic
+CC(C[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,non-mutagenic
+O=CC[C@H]1C[C@@H](C)[C@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@H](C)[C@H]([C@](C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,non-mutagenic
+O=C/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,mutagenic
+[O-][N+](=O)c1cc2c(c3c1cccc3)ccc1c2cccc1,mutagenic
+Cc1cccc(c1)N.Cl,non-mutagenic
+O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C,non-mutagenic
+CC(=O)N(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,mutagenic
+O=C1c2ccccc2-c2c(C1=O)c1ccccc1cc2,non-mutagenic
+ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1.Cl.Cl,mutagenic
+CC(=C[C@H]1[C@H](C1(C)C)C(=O)O)C,non-mutagenic
+Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@]1(O)C=CO[C@@H]1O2)CCC(O)(C)C,mutagenic
+Cc1ccc(cc1)/N=N/N(C)C,mutagenic
+COc1ccc(cc1)C[C@@H]1OC1,mutagenic
+COc1cc(CNC(=O)[C@H](Br)C)ccc1OC,mutagenic
+n1ccc(cc1)c1ccncc1,mutagenic
+O[C@@H]1OC(=O)C=C1CCl,mutagenic
+Cc1cccc2c1-c1ccccc1[C@@H]2C,mutagenic
+O=c1n(/N=C/c2ccccc2)nnc2c1[nH]c1c2cccc1,mutagenic
+Clc1ccc(cc1)O[C@@H](C(=O)C(C)(C)C)n1cncc1,non-mutagenic
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(CC)c(=O)[nH]c1=O,non-mutagenic
+OC(=O)[C@H](c1ccc(cc1)Oc1nccs1)C,non-mutagenic
+CCNCC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C.Cl,non-mutagenic
+C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Cl.Cl,non-mutagenic
+OCCNc1ccc(cc1)/N=N/c1ccc(cc1)NCCO,mutagenic
+CC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,mutagenic
+CC[C@H](OS(=O)(=O)C)C,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccc3c(c2c1)cccc3,mutagenic
+COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)C(=O)OC)O)C,non-mutagenic
+Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)ccc(c2)S(=O)(=O)O.[Na+].[Na+],non-mutagenic
+N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1.Cl,mutagenic
+c1ccc(cc1)Cc1ccccc1OC[C@H]1CO1,mutagenic
+OCCNC(=O)[C@H](O)C,mutagenic
+O=CC[C@H](CCC=C(C)C)C,non-mutagenic
+Cc1ccc(cc1)S(=O)(=O)O.CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,non-mutagenic
+COc1cc2-c3c4OCOc4cc4c3[C@@H](Cc2cc1OC)N(C)CC4,mutagenic
+Fc1ccc(cc1)[C@@H]1O[C@H]1C(=O)c1ccccc1,non-mutagenic
+C1C[C@@H]2O[C@H]2CC[C@@H]2[C@H]1O2,non-mutagenic
+ONc1ncnc2c1nc[nH]2,mutagenic
+N#C/C=C/C#N,non-mutagenic
+OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C,non-mutagenic
+Nc1cccc2c1cccn2,mutagenic
+N[C@@H]1C[C@@H](O[C@@H]([C@H]1O)C)O[C@@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,mutagenic
+COc1ccc(cc1)CC[C@@H]1OC1,mutagenic
+Cc1ccccc1O.Cc1cccc(c1)O.Cc1ccc(cc1)O,non-mutagenic
+O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2nccc1,mutagenic
+CO[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl,mutagenic
+ClCCN([P@@](=O)(OCCC(=O)O)N)CCCl,mutagenic
+COc1ccc(cc1)/C(=C\C(=O)O)/Br.[Na+],mutagenic
+CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,mutagenic
+O=CC1=C[C@@]2(O)CC(CC2[C@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1Cl,mutagenic
+O[C@H]1C=Cc2c([C@@H]1O)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+C[C@H]([C@H]1C(=O)N2[C@H]1SC(=C2C(=O)O)[C@H]1CCCO1)O.[Na+],non-mutagenic
+S=C=NCCc1ccccc1,mutagenic
+CC/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,mutagenic
+CC(C1=C/C(=C/C=C/2\C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)/C=C(C1=O)C(C)(C)C)(C)C,non-mutagenic
+CC[C@]1(OCCc2c1[nH]c1c2cccc1[C@H](O)C)CC(=O)O,non-mutagenic
+C=C1CC[C@H]2C[C@@H]1C2(C)C,non-mutagenic
+C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O.OC(=O)COc1ccc(cc1Cl)Cl,non-mutagenic
+OC/C(=C(/CO)\Br)/Br,mutagenic
+O[C@@H]1C=C[C@@H]2[C@H]([C@H]1O)O2,mutagenic
+O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2[C@H](C)S1)C(=O)O)C,non-mutagenic
+N#Cc1ccc(cc1)[C@]1(C)OC1,mutagenic
+CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl.Cl.Cl.O,mutagenic
+OC/C=C/Cl,mutagenic
+Cn1sc(cc1=O)Cl.Cn1sccc1=O,mutagenic
+c1ccc2c(c1)c(OC[C@H]1CO1)ns2,mutagenic
+CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C)C(=O)C,non-mutagenic
+O1C[C@@H]1COc1ccc(cc1)Cc1ccccc1,mutagenic
+CN(c1ccc(cc1)/N=N/c1ccccc1)CCC#N,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,mutagenic
+CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C\c1scnc1C,non-mutagenic
+CC(=CCc1ccc(c2c1oc1cc3O[C@@H]4[C@@](c3c(c1c2=O)O)(O)C=CO4)O)C,mutagenic
+CC(=O)OC/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C,non-mutagenic
+O=CC1=C2CC(C[C@@H]2[C@H]([C@@]2([C@@]1(C=O)C2)C)O)(C)C,mutagenic
+Nc1ccc(c(c1)N)C,mutagenic
+COc1nsc2c1cc(OC[C@H]1CO1)cc2,mutagenic
+Cc1cc(C)c(cc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],non-mutagenic
+Clc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,mutagenic
+[N-]=[N+]=CC(=O)NCC(=O)N,mutagenic
+N#Cc1cc(c2ccncc2)c([nH]c1=O)C,non-mutagenic
+CCOP(=O)(O/C(=C/Br)/c1ccc(cc1Cl)Cl)OCC,non-mutagenic
+OC(=O)COc1ccc(cc1Cl)Cl.CNC,non-mutagenic
+OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+],non-mutagenic
+COc1cc(ccc1OC)Cc1cnc(nc1N)N,mutagenic
+CCOC(=O)CNC(=O)CCCCSc1ncnc2c1nc[nH]2,non-mutagenic
+CCOCCOC(=O)/C=C/c1ccc(cc1)OC,non-mutagenic
+C[C@@]1(CO1)[C@H]1CO1,mutagenic
+NC(=O)[C@H]1CO1,mutagenic
+NC(=N)N/N=C/1\C=C/C(=N\NC(=S)N)/C=C1,mutagenic
+Cl[C@@H](c1ccccc1)C(=O)Cl,mutagenic
+Nc1ccc(cc1)/N=N/c1ccc(cc1)N,mutagenic
+OC/C=C(\CCC=C(C)C)/C,non-mutagenic
+Clc1ccc(c(c1)C)N,mutagenic
+OC(=O)[C@H](CSC(=C(Cl)Cl)Cl)N,mutagenic
+Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,non-mutagenic
+BrCc1cc(=O)oc2c1ccc(c2)OC(=O)C,non-mutagenic
+C[n+]1ccsc1/N=N/c1c(c2ccccc2)n(c2c1cccc2)C.Cl,mutagenic
+CCNC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O,non-mutagenic
+O[C@@H]1CC[C@]2([C@H](C1)CC(=O)[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,non-mutagenic
+OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O.[Na+],mutagenic
+OCCCCCl,mutagenic
+Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,mutagenic
+N[C@H](C(=O)NCC(=O)O)CS,mutagenic
+[O-][N+](=O)c1ccc(cc1)COc1ccccc1,non-mutagenic
+O/N=c/1\[nH]c2c(n1C)cc(cn2)c1ccccc1,mutagenic
+Clc1cc(ccc1/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],non-mutagenic
+C[C@]12CC[C@@H](C2(C)C)C[C@@]1(C)O,non-mutagenic
+ClC[C@](CBr)(Br)C,non-mutagenic
+COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3,mutagenic
+Oc1ccc2c(c1/N=N/c1ccc3c(c1S(=O)(=O)O)cccc3)cccc2.[Na+],non-mutagenic
+[O-][N+](=O)C,non-mutagenic
+O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N,non-mutagenic
+C[C@H](C(=O)N)Br,mutagenic
+Oc1c2c(O[C@@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,non-mutagenic
+C[C@H](CN1C[C@@H](OC1=O)C)O,non-mutagenic
+CN(C1Cc2cccc3c2c(C1)ccc3)C.Cl,mutagenic
+CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cn[nH]2)C,mutagenic
+CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C,non-mutagenic
+c1cc(OC[C@H]2CO2)c2c(c1)cns2,mutagenic
+CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC,non-mutagenic
+OCCN(c1ccc(cc1)C)CCO,mutagenic
+O=C1C2=C(N)CCC(=C2C(=O)c2c1cccc2)N,mutagenic
+CSC(/C=N/O)(C)C,non-mutagenic
+OC[C@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O.OC[C@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCNC(=N)N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,mutagenic
+OC(=O)CCC(=O)O.[Na+],non-mutagenic
+Br[C@@H](C=O)CBr,mutagenic
+CC(=O)/C=C/c1ccccc1,mutagenic
+Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl.[O-][N+](=O)O,non-mutagenic
+Cc1cnc(c(n1)C)C,non-mutagenic
+C[C@H](NC(=O)c1cccnc1)CNC(=O)c1cccnc1,non-mutagenic
+O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2,mutagenic
+O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@H](C2CC2)O)C)C)/C1,non-mutagenic
+CCOC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,non-mutagenic
+O[C@@H](COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,non-mutagenic
+c1ccc2c(c1)cc1c(c2)cccc1,mutagenic
+CCCCCOc1cccc(c1)NC(=O)O[C@@H]1CCCC[C@H]1N1CCCC1,non-mutagenic
+ClCC1=C(Cl)C(=O)O[C@H]1O,mutagenic
+O=c1[nH][nH]c2c1cccc2,non-mutagenic
+CCOC(=O)[C@H](Br)C,mutagenic
+COc1nsc2c1ccc(c2)OC[C@H]1CO1,mutagenic
+COc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,mutagenic
+CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC=O,non-mutagenic
+OCCC[C@@]1(O)CC[C@@H]2[C@@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,non-mutagenic
+C[C@@H]1O[C@@H](C)CN(C1)N=O,mutagenic
+O=C([C@@H]1CS[C@@H](C(=O)N1)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1c[nH]cn1,non-mutagenic
+c1ccc2c(-c3ccccc3[C@@H]3[C@H]2O3)c1,mutagenic
+c1ccc(cc1)c1ccc(cc1)OC[C@@H]1OC1,mutagenic
+O=CC1=C[C@H]2CC(C[C@@H]2[C@@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,mutagenic
+CC(=S)N,non-mutagenic
+SC[C@@H](C(=O)O)NC(=O)C(S)(C)C,non-mutagenic
+OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1,non-mutagenic
+Nc1ccc(c(c1C)N)/N=N/c1ccccc1,mutagenic
+Nc1ccc2c(c1)c1ccccc1[nH]2,mutagenic
+OC(=O)C(CC(=O)O)(CC(=O)O)O.CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,non-mutagenic
+O=C1CC[C@H](N1)C(=O)N1CSC[C@H]1C(=O)O,non-mutagenic
+O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,mutagenic
+c1ccc(cc1)N/N=N/c1ccccc1,mutagenic
+N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,non-mutagenic
+CN1C[C@@H](O)c2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,mutagenic
+Nc1ccc2c(c1/N=N/c1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,non-mutagenic
+[O-][N+](=O)c1cc(ccc1c1ccccc1)[N+](=O)[O-],mutagenic
+OP(=O)(O)O.COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,non-mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,mutagenic
+C[C@H]1CC[C@H]2[C@@H]([C@@]3([C@@H]1C=CC3=O)C)OC(=O)C2=C,non-mutagenic
+COCCOCO/N=C\1/[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@](C2)(C)OC)O)[C@@H](C(=O)O[C@@H]([C@@]([C@@H]([C@@H]1C)O)(C)O)CC)C,non-mutagenic
+CCN(c1ccc(cc1)/N=N/c1ccccc1)CC,non-mutagenic
+COc1ccc(c(c1)OC)N.Cl,mutagenic
+O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)c1ccc3c(c1cc2)cccc3,mutagenic
+O[C@@H]1OC(=O)C(=C1Cl)Cl,mutagenic
+NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C,mutagenic
+C[C@@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C,non-mutagenic
+COC(=O)[C@]12C[C@]2(C=O)C(=C[C@H]2[C@H]1CC(C2)(C)C)C=O,mutagenic
+OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],mutagenic
+c1ccc2c(n1)c1c(cc2)CC[C@H]2[C@@H]1O2,mutagenic
+CCOP(=O)(N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1)OCC,mutagenic
+Cc1ccccc1N.Cl,mutagenic
+c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)O3,mutagenic
+c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3,mutagenic
+O/N=c/1\[nH]c2c(n1C)ccc1c2cccn1,mutagenic
+OC(=O)O.N.N,non-mutagenic
+O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N.Cl.Cl,non-mutagenic
+Nc1ccc(c(c1)S(=O)(=O)O)N,non-mutagenic
+[O-]/[N+](=N\c1ccc(c(c1)[N+](=O)[O-])C)/c1ccc(c(c1)[N+](=O)[O-])C,non-mutagenic
+COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,non-mutagenic
+Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1,mutagenic
+Nc1ccc(c(c1)Cl)Cl,non-mutagenic
+O[C@@H](COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,non-mutagenic
+Clc1ccc(cc1)[S@](=O)C,non-mutagenic
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(O)c(nc1=O)N,non-mutagenic
+N=C(NC(=N)N)NCCc1ccccc1,non-mutagenic
+O[C@@H]1C=Cc2c([C@@H]1O)ccc1c2cccc1,mutagenic
+CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C,mutagenic
+COP(=S)(SCC(=O)NCC=O)OC,non-mutagenic
+Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O,mutagenic
+OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O.[Na+],non-mutagenic
+CN(c1ccc(cc1)/N=N/S(=O)(=O)O)C.[Na+],mutagenic
+CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O.CCCCCCCCCCCCCCCCCC(=O)O,non-mutagenic
+O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CNC(C)(C)C,non-mutagenic
+COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C,non-mutagenic
+O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl,non-mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1N[C@H]1c4ccc3,mutagenic
+C/N=N/O,mutagenic
+CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)c/c(=N\CC)/c(c2)C,non-mutagenic
+O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)cc(c1c2ccc2c1cccc2)C,non-mutagenic
+CC(C[C@@H]1NC(=O)CNC1=O)C,non-mutagenic
+CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1.Cl,non-mutagenic
+ClNc1nc(NCl)nc(n1)NCl,non-mutagenic
+C[C@@H]1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,non-mutagenic
+COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C,mutagenic
+Nc1cc(cc(c1O)Cl)[N+](=O)[O-].Cl,mutagenic
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O,non-mutagenic
+OC(=O)/C=C/C(=O)O,non-mutagenic
+O=NN(N(C(=O)/C(=N/O)/C(=O)C)c1ccccc1)C,mutagenic
+CC(=O)OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,mutagenic
+COc1nsc2c1cccc2OC[C@H]1CO1,mutagenic
+CNNC,non-mutagenic
+[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagenic
+N#C[C@@H]1COCC[N@]1[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,non-mutagenic
+C[C@@H](c1ccccc1)N(C)C,non-mutagenic
+OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,non-mutagenic
+CCc1cccc2c1[nH]c1c2CCO[C@@]1(C)CC,non-mutagenic
+COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C,non-mutagenic
+C=CCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
+O=C1CC[C@H](N1C)c1cccnc1,non-mutagenic
+CCCCC/C=C/C=C/C=O,non-mutagenic
+Clc1ccc(cc1)C[C@@H]1OC1,mutagenic
+C/C=C/C=C/C(=O)O.[K+],non-mutagenic
+O=C/C=C(/CCC=C(C)C)\C,non-mutagenic
+c1ccc2c(c1)ccc1c2cc2cccc3c2c1[C@@H]1O[C@H]31,mutagenic
+CN(c1ccc(cc1)/N=N/c1ccccc1)C,mutagenic
+OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1.[Na+].[Na+],non-mutagenic
+O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O.CNc1ccc(cc1)C(=O)C,non-mutagenic
+Cc1cccc2-c3c([C@H](c12)C)cccc3,mutagenic
+SC[C@@H](C(=O)O)NC(=O)C(SC)(C)C,non-mutagenic
+Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,non-mutagenic
+CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C.O,non-mutagenic
+O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,non-mutagenic
+Nc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N,mutagenic
+COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C,non-mutagenic
+NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O.Cl,non-mutagenic
+CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C,non-mutagenic
+Cc1ccccc1/N=N/c1ccc(cc1)N(C)C,non-mutagenic
+O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,non-mutagenic
+CCCCC[C@](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O)(O)C,non-mutagenic
+O=C/C=C/c1ccco1,non-mutagenic
+CCCCCCCCCCCCCCCCCC(=O)O.[Li+],non-mutagenic
+COc1cc2O[C@@H]3[C@@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@@H]1[C@H](O3)O1,mutagenic
+Cc1ccccc1/N=N/c1c(O)ccc2c1cccc2,mutagenic
+CCCC[N+](=O)[O-],non-mutagenic
+[O-][N+](=O)c1nc[nH]c1c1ccccc1,mutagenic
+N[C@H](C(=O)O)CSCCCl,mutagenic
+OC(=O)O.[Ca+2],non-mutagenic
+OS(=O)(=O)O.Cc1ccc(cc1)[N+]#N,mutagenic
+Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,mutagenic
+O[Cl](=O)(=O)=O.CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,mutagenic
+O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O.[Na+].[Na+],non-mutagenic
+C=CC(=O)OCCOC(=O)C=C,non-mutagenic
+O[C@H]1[C@H](O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],mutagenic
+C/C=C/C=C/C=O,mutagenic
+CC(=C/C(=N/N=c/1\[nH]ncc2c1cccc2)/C)C.Cl,mutagenic
+COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,mutagenic
+OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@@H]([C@@H]([C@H]1O)O)NC,mutagenic
+Cc1cc(N)c(cc1N)C,mutagenic
+O=c1cn[nH]c(=O)[nH]1.NCCO,mutagenic
+COc1cc(c(cc1/N=N/c1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+],non-mutagenic
+O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)/C=C\C(=O)O,non-mutagenic
+O[C@@H](COc1ccc(cc1)NC(=O)C)CNC(C)C,non-mutagenic
+O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2c(C)ccc1C,mutagenic
+CCCCC/C(=C\c1ccccc1)/C=O,non-mutagenic
+CN(CC(=O)O)C.Cl,non-mutagenic
+Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1O3)c2,mutagenic
+O=C([C@]1(C)OC1)NCc1ccccc1,mutagenic
+ClCCNC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,mutagenic
+Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@@H]1C=CO[C@@H]1O2)CCC(O)(C)C,mutagenic
+O[C@@H]1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,mutagenic
+COc1cc2O[C@@H]3[C@@](c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,mutagenic
+CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,mutagenic
+Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O,non-mutagenic
+C[C@H](C(=O)NCc1ccccc1)Br,mutagenic
+CC(=O)Nc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]cc2,mutagenic
+Nc1c2ccccc2nc2c1cccc2.Cl.O,mutagenic
+O=C1C=C/C(=N/C(=O)C)/C=C1,non-mutagenic
+C[C@H]([C@H](O)C)O,non-mutagenic
+c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)[C@@H]1[C@H]2O1,mutagenic
+ClCCN(C(=O)N[C@@H]1CC[C@H](CC1)C)N=O,mutagenic
+OC[C@@H]1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O,non-mutagenic
+ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC.Cl.Cl,mutagenic
+COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C,non-mutagenic
+CC/N=[N+](/CC)\[O-],non-mutagenic
+Cc1cc(C)cc(c1)/N=N/c1c(O)ccc2c1cccc2,non-mutagenic
+OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O.O,mutagenic
+CCCCCCC[C@@H]1CCC(=O)O1,non-mutagenic
+CC(N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-])C,mutagenic
+CCSCCOP(=S)(OC)OC.CCSCCSP(=O)(OC)OC,non-mutagenic
+Clc1cc(ccc1/N=N/c1ccc(cc1)CCNCC[N+](C)(C)C)[N+](=O)[O-],mutagenic
+CCO[P@@](=O)(N(C)C)C#N,non-mutagenic
+CC(c1cc(/C=C/c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C,non-mutagenic
+OC(=O)CS.[Na+],non-mutagenic
+NC[C@]1(C)C[C@H](N)CC(C1)(C)C,non-mutagenic
+CCN(c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-])CC,mutagenic
+O[C@@H]1OC(=O)C(=C1C)Cl,mutagenic
+NNc1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C.Cl,non-mutagenic
+CCOc1ccccc1OC[C@@H]1CNCCO1.Cl,non-mutagenic
+ClN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
+OC(=O)CC[C@@H](C(=O)O)N.O.N,non-mutagenic
+Sc1ncnc2c1[nH]cn2.O,mutagenic
+SCCC(=O)N1[C@@H](CS[C@H]1c1ccccc1O)C(=O)O,non-mutagenic
+COc1cc(ccc1OC)C[C@H]1CO1,mutagenic
+CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl.Cl.Cl.O,mutagenic
+CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)OC(=O)C)[N@@]2N1C(=O)c2c(C1=O)cccc2)C)C,mutagenic
+OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1.[Na+],mutagenic
+C[n+]1c2ccccc2cc2c1cccc2N.Cl,mutagenic
+CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,mutagenic
+Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N,non-mutagenic
+CCOC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)C)CCc1ccccc1,non-mutagenic
+O(Cc1cccc2c1cccc2)C[C@H]1CO1,mutagenic
+CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OC,non-mutagenic
+Cc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
+OC(=O)CCC(=O)OC[C@@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl.[Na+],non-mutagenic
+ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC.Cl.Cl,mutagenic
+Cc1ccc(cc1)/N=N/NCc1ccc(cc1)[N+](=O)[O-],mutagenic
+CN/N=N/C,mutagenic
+CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+],mutagenic
+O=C(NNC(=O)OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C,non-mutagenic
+C/C(=C\C)/C#N,non-mutagenic
+[N-]=[N+]=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,mutagenic
+OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,non-mutagenic
+[O-]/[N+](=N\c1ccc(c(c1)N)C)/c1ccc(c(c1)N)C,mutagenic
+CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC[C@@H](CCCC)CC,non-mutagenic
+Nc1ccc2c(c1/N=N/c1ccc(cc1)[N+](=O)[O-])cccc2,mutagenic
+OC(=O)C(CC(=O)O)(CC(=O)O)O.[Na+].[Na+].[Na+],non-mutagenic
+COC(=O)[C@@H]1c2cc3c(c(c2[C@@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,mutagenic
+C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,non-mutagenic
+O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O,non-mutagenic
+C[C@H]1CS1,non-mutagenic
+O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,non-mutagenic
+Nc1ccc(c(c1)N)/N=N/c1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)/N=N/c1c(O)c2cc(/N=N/c3ccc(cc3N)N)ccc2cc1S(=O)(=O)O,mutagenic
+O=C([C@]1(C)OC1)Nc1ccccc1,mutagenic
+Oc1ccc2c(c1)CCC1C2CC[C@]2([C@]31CC[C@@]2([C@@H](C3)O)O)C,non-mutagenic
+O[C@@H]1c2ccccc2-c2c([C@H]1O)c1ccccc1cc2,non-mutagenic
+OC(=O)[C@@H](CCl)Cl,non-mutagenic
+COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,mutagenic
+CC(NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
+OCCNc1ccc(cc1[N+](=O)[O-])N,mutagenic
+ClCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,mutagenic
+C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1.OC(=O)/C=C\C(=O)O,non-mutagenic
+C/C=C\c1cc(OC)c(cc1OC)OC,mutagenic
+O[C@@H]1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+CN(/N=N/c1ccc(cc1)C(=O)O)C.[K+],non-mutagenic
+O=c1n(C[C@H]2CO2)sc2c1ccc(c2)OC[C@H]1CO1,mutagenic
+CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl.Cl,mutagenic
+CN1CCc2c3[C@H]1[C@H](O)c1ccccc1-c3c1c(c2)OCO1,mutagenic
+CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C,non-mutagenic
+OO[C@]12C=C[C@@H]3[C@@H]([C@@]2(C)CC[C@@H](C1)O)CC[C@]1([C@H]3CC[C@H]1[C@@H](CCCC(C)C)C)C,mutagenic
+OC[C@H]1CCCO1,non-mutagenic
+[O-][N+](=O)c1cc(C(=O)O)c(c2c1C(=O)c1ccccc1C2=O)N,mutagenic
+O=C1CCCC2=C1C(C)(C)[C@@H](C2(C)C)C,non-mutagenic
+OCCOc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)OCCO)OCCO,non-mutagenic
+Cc1ccccc1/N=N/c1ccc(c(c1N)C)N,mutagenic
+ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC.Cl.Cl,mutagenic
+CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC.[Na+],mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],mutagenic
+c1ccc(cc1)/N=N/c1ccccc1,mutagenic
+O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,mutagenic
+CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,mutagenic
+CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cccc2)C,mutagenic
+c1cc2cc3ccc4c(c3c3c2c(c1)[C@H]1O[C@@H]31)cccc4,mutagenic
+CCOC(=O)CNC(=O)[C@H](Br)C,mutagenic
+CCCCCCCCOC(=O)C(=C)C,non-mutagenic
+Oc1ccc2c(c1/N=N/c1ccccc1)cccc2,mutagenic
+Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)/N=N/c1ccccc1C,mutagenic
+O[C@@H](COc1cccc2c1OC[C@H](C2)O)CNC(C)C,non-mutagenic
+Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1.Cl,mutagenic
+OC(=O)COc1ccc(cc1Cl)Cl.[Na+],non-mutagenic
+COc1ccccc1/N=N/c1c(O)ccc2c1cccc2,mutagenic
+O=c1[nH]cc(cc1N)c1ccncc1,non-mutagenic
+CC(O[P@@](=O)(F)C)C,non-mutagenic
+CC(CC(C)(C)C)(CC(C)(C)C)S,non-mutagenic
+Cl/C=C(\C(Cl)Cl)/Cl,mutagenic
+Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O,non-mutagenic
+OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncn1c2ncc1,non-mutagenic
+O=NN1CCCC1,mutagenic
+[O-][N+](=O)c1cc(O)c(cc1Cl)N,mutagenic
+C=CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,mutagenic
+OC(=O)C([C@](C([C@@](C([C@@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,non-mutagenic
+O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2C,mutagenic
+N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C.O.O.O,non-mutagenic
+CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC,mutagenic
+O[C@H]1C[C@@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)O)C)C)/C1,non-mutagenic
+O[Cl](=O)(=O)=O.C[N+]1=CC=C(CC1)c1ccccc1,mutagenic
+OC(=O)O.N,non-mutagenic
+COc1nsc2c1c(ccc2)[N+](=O)[O-],mutagenic
+O=NN(CC(=O)COC(=O)C)C,mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](O)C,mutagenic
+CCCC[C@H](COC(=O)c1ccc(cc1)C(=O)OC[C@@H](CCCC)CC)CC,non-mutagenic
+CN(CCNC(=O)n1c2ccccc2c(=O)c2c1cccc2)C,mutagenic
+CC(=O)/C=C/c1ccc2c(c1)OCO2,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2NC[C@@H](COc1cccc2c1cccc2)O,non-mutagenic
+CC1=CC[C@H](CC1)C(O)(C)C,non-mutagenic
+c1ccc2c(c1)cnc1c2cccc1,mutagenic
+CO[C@@H]1OC1(C)C,mutagenic
+O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,non-mutagenic
+C1C/C=C/CC[C@H]2[C@H](CC/C=C/1)O2,non-mutagenic
+C([C@@H]1OC1)Cc1ccccc1,mutagenic
+C/C(=N\O)/CC,mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1O[C@H]1c4ccc3,mutagenic
+[O-][N+](=O)c1ccc2c(c1)cc(c(c2)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+O=C([C@@H]1OC1)NCc1ccccc1,mutagenic
+C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-].O.O,non-mutagenic
+O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O,mutagenic
+C([C@@H]1OC1)C[C@@H]1OC1,mutagenic
+Cc1cc(ccc1/N=N/c1ccccc1)N(C)C,mutagenic
+CCOC(=O)[C@@H](C(=O)C)Cl,non-mutagenic
+OC[C@H]1O[C@@H](O[C@]23CCC4[C@@](C2)(CC3=C)CCC2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@@H](CO)C([C@H](C2O)O)O)[C@@H]([C@H](C1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O,mutagenic
+O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc(C)c2c1cccc2,non-mutagenic
+OC(=O)c1ccccc1O.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,non-mutagenic
+N1[C@@H]2[C@H]1c1cccc3c1-c1c2cccc1[C@H]1[C@@H]3N1,mutagenic
+CNC(=O)ON.Cl,mutagenic
+NC(=O)/N=N/C(=O)N,mutagenic
+ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl.Cl.Cl.O,mutagenic
+OC[C@H](CNC(=O)c1c(I)c(N(C(=O)C)C[C@H](CN(c2c(I)c(C(=O)NC[C@@H](CO)O)c(c(c2I)C(=O)NC[C@@H](CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NC[C@@H](CO)O)I)O,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(O)c(nc1=O)N,non-mutagenic
+Cc1ccccc1C.Cc1cccc(c1)C.Cc1ccc(cc1)C,non-mutagenic
+O[C@H](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[C@@H](COC(=O)C(=C)C)O)(C)C,non-mutagenic
+O=C(N[C@H](C(=O)O)C)COc1ccc(cc1Cl)Cl,non-mutagenic
+C[C@H](C(=O)Nc1ccccc1)Br,mutagenic
+O[C@@H]1COC(=C(C1=O)O)C,mutagenic
+O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1,mutagenic
+COC(=O)C1=C(CC)[C@@H](OC1=O)C,mutagenic
+Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C,non-mutagenic
+Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O,non-mutagenic
+C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O,non-mutagenic
+Nc1cc(N)c(cc1/N=N/c1ccccc1C)C,mutagenic
+CC[S@@](=O)CCSP(=O)(OC)OC,mutagenic
+c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,mutagenic
+O=C1C(=C(Cl)C(=O)c2c1c(O)ccc2O)Cl,mutagenic
+C1CCC[C@H]2[C@@H](CC1)O2,non-mutagenic
+CNc1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C,mutagenic
+O=c1oc2c([nH]1)cccc2,non-mutagenic
+Nc1ccc2c(c1/N=N/c1ccccc1)cccc2,non-mutagenic
+CO[P@](=O)(NC(=O)C)SC,non-mutagenic
+CO[C@@H](C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,mutagenic
+[O-][N+](=O)c1ccc2c(c1)[nH]nc2,mutagenic
+CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1.[Na+],non-mutagenic
+[N-]=[N+]=C1C=NC(=O)NC1=O,mutagenic
+Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@]1(Cl)[C@@]1([C@@]2(Cl)[C@@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,non-mutagenic
+CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1.Cl,non-mutagenic
+CCCCSCC[C@@H](C(=O)O)N,non-mutagenic
+COc1cc(ccc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,non-mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,mutagenic
+C[C@H](CN(C[C@H](O)C)CCN(C[C@H](O)C)C[C@H](O)C)O,non-mutagenic
+CCN/N=N/CC,mutagenic
+COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Cc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,mutagenic
+COc1ccc(cc1)/N=[N+](/c1ccc(cc1)OC)\[O-],mutagenic
+O(Cc1ccccc1)C[C@H]1OC1,mutagenic
+ON1C(C)(C)C[C@@H](C1(C)C)C(=O)N,non-mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](c1ccccc1)O,mutagenic
+Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1OC1,mutagenic
+ClCCNCCCNc1c2ccccc2nc2c1cccc2.Cl.Cl.O,mutagenic
+OC(=O)O.[K+].[K+],non-mutagenic
+OC(=O)C[C@@H](C(=O)O)N.[Na+].[Na+],non-mutagenic
+O[C@@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,mutagenic
+C=CCC[C@H]1CO1,mutagenic
+Cc1ccc(c(c1)[N+](=O)[O-])/N=N/c1c(O)ccc2c1cccc2,mutagenic
+CC(=O)Oc1ccccc1C(=O)O,non-mutagenic
+CC1(C)[C@H]2CC[C@]3([C@@H]1C2)CO3,non-mutagenic
+ONc1ccc(cc1)/N=N/c1ccccc1,mutagenic
+BrCC(=O)NCc1ccccc1,mutagenic
+Nc1ccc(cc1)/N=N/c1ccccc1,mutagenic
+Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-],non-mutagenic
+O=C([C@@H]1OC1)Nc1ccccc1,mutagenic
+OC/C=C\[C@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,non-mutagenic
+O1[C@@H]2[C@H]1c1cscc1-c1c2csc1,mutagenic
+OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCNCCCNC(=N)C[C@@H]2CC[C@H](CC2)Cl)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,mutagenic
+c1ccc2c(-c3cc4[C@@H]5N[C@@H]5c5c(-c4cc3[C@@H]3[C@H]2N3)cccc5)c1,mutagenic
+O=Nn1cc(c2c1cccc2)C[C@@H](C(=O)O)O,mutagenic
+Cl[C@@H]1[C@]2(Cl)C3C4C5[C@@]1(Cl)C([C@]2(Cl)C5C3C1C4O1)(Cl)Cl,mutagenic
+CCCCN(CCCCO)N=O,mutagenic
+COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,non-mutagenic
+O=c1cn[nH]c(=O)[nH]1.CCCCCCCC/C=C\CCCCCCCCN,mutagenic
+O[C@@H]([C@H]1CO1)CO,mutagenic
+c1ccc2c(c1)c(CC[C@H]1CO1)ccc2,mutagenic
+ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,mutagenic
+COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N,non-mutagenic
+Nc1ccc(c(c1)Cl)C.Cl,non-mutagenic
+COCN(c1c(CC)cccc1CC)C(=O)CCl,mutagenic
+CN1CCc2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,mutagenic
+O=C/C(=C/c1ccccc1)/C,non-mutagenic
+Oc1cc(O)cc(c1)O.O.O,non-mutagenic
+OO[C@@H]1C=C2C[C@@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]([C@@]1(C)CC2)[C@@H](CCCC(C)C)C)C,mutagenic
+COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3CCO4)cc(c1c2=O)OC)O,non-mutagenic
+OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)[C@H]3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@H]([C@H]([C@@H]1O)O)O,mutagenic
+c1ccc(cc1)c1ccccc1OC[C@H]1CO1,mutagenic
+BrCCSC[C@@H](C(=O)OC)NC(=O)C,mutagenic
+Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1N3)c2,mutagenic
+Cc1ccc(cc1)N(C)C,mutagenic
+CNC(=O)Oc1ccc(cc1)c1ccccc1,mutagenic
+C[C@@H]1CCC[C@@H](N1CCC[C@](c1ccccn1)(c1ccccc1)O)C.Cl,non-mutagenic
+BrC[C@H](CO[P@@](=O)(OC[C@@H](CBr)Br)O)Br,mutagenic
+O=Nc1ccc2c(c1)cccc2,mutagenic
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@@H]3[N@@]4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,non-mutagenic
+c1cc2ccc3c4c2c(c1)ccc4ccc3,mutagenic
+NCC(=O)O.Cl,non-mutagenic
+COc1cc(/N=N/c2ccccc2)ccc1N,mutagenic
+C=CCOc1ccccc1OC[C@@H](CNC(C)C)O,non-mutagenic
+C/C(=N\O)/C(=O)C,non-mutagenic
+c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1,mutagenic
+COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[N@@]2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2,non-mutagenic
+OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl,mutagenic
+Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O.O,mutagenic
+ClCc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,mutagenic
+C[C@H]([C@@H](CCl)Br)Br,mutagenic
+CNCc1ccc(o1)CSCCN/C(=N/S(=O)(=O)C)/NC[C@@H](c1ccc(cc1)O)O,non-mutagenic
+COC[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)cn3C,mutagenic
+CC(=O)N[C@H](C(=O)O)CSCCCl,mutagenic
+CC([C@@H]1CC[C@@]2(CC1)OC2)(C)C,non-mutagenic
+CC(=O)/C=C/C1=C(C)CCCC1(C)C,non-mutagenic
+Cc1ccc(cc1C)S(=O)(=O)O.[Na+],non-mutagenic
+CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O.Cl,non-mutagenic
+c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)N3)cccc5,mutagenic
+CCc1cc(N)cc(c1Cc1c(C)cc(cc1CC)N)C,non-mutagenic
+CC(=O)CC(=O)C,non-mutagenic
+[CH-]1N=c2c(=C([N+]1=O)N)ncn2C,mutagenic
+C/C=C(\C=O)/Cl,mutagenic
+NC(=N)NC(=O)c1nc(Cl)c(nc1N)N.Cl,mutagenic
+O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1,non-mutagenic
+CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+],non-mutagenic
+ClC[C@@]12[C@H](Cl)[C@H]([C@H](C2(CCl)CCl)CC1(Cl)Cl)Cl,non-mutagenic
+OC(=O)COc1ccc(cc1Cl)Cl.CC(N)C,non-mutagenic
+C=C[C@@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Br,non-mutagenic
+O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2cc2ccccc2c1C,mutagenic
+Nc1cc(N)c(cc1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/N=N/c1ccc(cc1)S(=O)(=O)O,mutagenic
+COc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl.O.O,non-mutagenic
+Nc1ccc(cc1)Cc1ccc(cc1)N.Cl.Cl,mutagenic
+OC(=O)[C@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,mutagenic
+[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,mutagenic
+Br[C@H](C(C)(C)C)C(=O)Nc1ccccc1,non-mutagenic
+ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC.Cl.Cl,mutagenic
+CN(c1cc/c(=N\N)/[nH]n1)C[C@H](O)C,mutagenic
+CC[C@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,non-mutagenic
+C[C@H](CO)Cl,mutagenic
+Cc1ccc(cc1N)/N=N/c1ccc(c(c1)N)C,mutagenic
+CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2[C@@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC,non-mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)cc(c1c2cc2ccccc2c1)C,mutagenic
+OC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C,non-mutagenic
+O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)OCc1oc(=O)oc1C)(C)C.Cl,non-mutagenic
+O1C[C@@H]1Cc1ccccc1,mutagenic
+C[n+]1c2ccccc2c(c2c1cccc2)N.Cl,mutagenic
+CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
+CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,non-mutagenic
+O=CC1=CC[C@H](CC1)C(=C)C,non-mutagenic
+O[Cl](=O)(=O)=O.N=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N,mutagenic
+C[C@@]1(CO1)C=C,non-mutagenic
+[N-]=[N+]=NCc1ccccc1,mutagenic
+CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C,non-mutagenic
+CCOP(=O)(OCC)OCC,non-mutagenic
+C[C@H](C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,mutagenic
+O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O,non-mutagenic
+O=CC1=C[C@@]2(O)CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,mutagenic
+C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N@@]3[C@H]2[C@H](OC1=O)CC3,mutagenic
+CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1OC(=O)[C@@H]2OC(=O)C,non-mutagenic
+CC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,mutagenic
+OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Na+],non-mutagenic
+O=C1NC(=O)[C@](N1)(c1ccc(cc1)O)c1ccccc1,non-mutagenic
+C1C[N@@]2CC[N@]1CC2,non-mutagenic
+BrC[C@H]([C@H](O[P@](=O)(O[C@@H]([C@@H](CBr)Br)C)O[C@@H]([C@@H](CBr)Br)C)C)Br,mutagenic
+Nc1ccc2c(c1)cc1c(c2)cccc1,mutagenic
+Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC,non-mutagenic
+COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)ccc1O,non-mutagenic
+OCCN1CN(CCO)CN(C1)CCO,mutagenic
+O=c1c2ccccc2[nH]c2c1cccc2,non-mutagenic
+ClCC=CCCl,mutagenic
+[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc(c1)[N+](=O)[O-],mutagenic
+CCC(c1cc(N2Nc3c(N2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,non-mutagenic
+C[C@]1(OC1)c1ccc(cc1)c1ccccc1,mutagenic
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3[N@]4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O,non-mutagenic
+O[C@@H]1C[C@@]23[C@](C1)(O3)C=CC=C2,non-mutagenic
+COc1ccccc1C[C@H]1CO1,mutagenic
+ClCC(=O)O[C@H](P(=O)(OC)OC)C(Cl)(Cl)Cl,non-mutagenic
+Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2,mutagenic
+O=c1ccc2c([nH]1)ccc1c2nc(n1C)N,mutagenic
+ClCCN([P@](=O)(O)N)CCCl,mutagenic
+OC(=O)[C@H](c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,non-mutagenic
+c1ccc2c(c1)c1ccccc1cc2,mutagenic
+CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,non-mutagenic
+CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,non-mutagenic
+C1CC[C@@]2(CO1)CO2,mutagenic
+[O-]/[N+](=N\c1ccccc1)/c1ccccc1,mutagenic
+Nc1ncc2c(n1)nc[nH]2,non-mutagenic
+Cn1cnc(c1Sc1ncnc2c1nc[nH]2)[N+](=O)[O-],mutagenic
+[O-]/[N+](=N\c1ccc(c(c1)Cl)Cl)/c1ccc(c(c1)Cl)Cl,non-mutagenic
+OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl,non-mutagenic
+NC(=O)O[C@H]1CO1,mutagenic
+O/N=c\1/[nH]c2c(n1C)ccc1c2nc(C)cn1,mutagenic
+COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,mutagenic
+OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN,mutagenic
+CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)/c2ccc(cc2)N(C)C)/C=C1)/Cc1cccc(c1)S(=O)(=O)O.[Na+],mutagenic
+OC(CN=[N+]=[N-])CN=[N+]=[N-],mutagenic
+Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,non-mutagenic
+CN(/N=N/c1ccc(cc1)Cl)C,mutagenic
+Clc1nnc(c2c1cccc2)Cl,non-mutagenic
+Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,mutagenic
+CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cc1ccc(cc1)S(=O)(=O)O,mutagenic
+O=CC1=C[C@@]2([C@]([C@H]1C=O)(C)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O,non-mutagenic
+Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)Br)Br,non-mutagenic
+C[n+]1c2ccccc2cc2c1cccc2.Cl,mutagenic
+COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C,mutagenic
+OC1=CC(=O)C1=O,non-mutagenic
+[O-][N+](=O)c1cc(ccc1Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccccc1)[N+](=O)[O-].[Na+],mutagenic
+O=Cc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,mutagenic
+C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C1CCCC1,mutagenic
+OC(=O)CC[C@@H](C(=O)O)N.[K+],non-mutagenic
+CC(=O)Nc1ccc(cc1)/N=N/c1cc(C)ccc1O,mutagenic
+OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,mutagenic
+CNC[C@@H](c1ccc(c(c1)O)O)O,non-mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)c2ccccc2cc1C,mutagenic
+OC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2,non-mutagenic
+COc1cc(/N=N/c2ccc(cc2)N)c(cc1/N=N/c1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C.[Na+],mutagenic
+CSCC[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCNC(=N)N)[C@H](CC)C)C)CCC(=O)N)CO)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CO)CO,non-mutagenic
+COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1CCO[C@H]1O2,non-mutagenic
+CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1,non-mutagenic
+Cc1cc(ccc1/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+Cc1ccc(cc1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,non-mutagenic
+O=C1C=C(O)C(=O)c2c1cccc2,mutagenic
+Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O.[Na+].[Na+],non-mutagenic
+CCCCCCCCCCCC(=O)OCCS(=O)(=O)O.[Na+],non-mutagenic
+C[C@@H](C(C)(C)C)O[P@@](=O)(Cl)C,non-mutagenic
+OC(=O)/C=C\C(=O)O.COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,non-mutagenic
+Oc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,mutagenic
+C1[N@@]2C[N@@]3C[N@]1C[N@](C2)C3,mutagenic
+CC(=O)[C@@H]1C(=O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,non-mutagenic
+O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C,non-mutagenic
+CCC/C=C/C(=O)O[C@@H]1C(C)(C)C[C@@H]2[C@]1(O)C=C(C=O)[C@@]13[C@@]2(C1)C(=O)O[C@@H]3O,mutagenic
+C/C=C/c1ccc(c(c1)OC)O,non-mutagenic
+CC(C[C@@H](C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,non-mutagenic
+Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3,mutagenic
+C[N+](Cc1ccccc1)(C)C.Cl,non-mutagenic
+CN(/N=N/c1ccc(cc1)Br)C,mutagenic
+[O-][N+](=O)c1ccc(o1)/C(=N\O)/N,mutagenic
+[O-][N+](=O)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O,mutagenic
+Oc1ccc2c(c1/N=N/c1ccccc1)ccc(c2)S(=O)(=O)O,non-mutagenic
+Oc1ccc2c(c1/N=N/c1ccccc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+Nc1ccc(c(c1)N)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O,mutagenic
+C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,non-mutagenic
+Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,mutagenic
+Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,mutagenic
+Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,mutagenic
+COc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,mutagenic
+O=C(c1ccccc1)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+CN(c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,non-mutagenic
+Cc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,mutagenic
+Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O,non-mutagenic
+Cc1ccc(c(c1)C)/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,mutagenic
+Cl/C=C/C[N@+]12C[N@]3C[N@@](C2)C[N@@](C1)C3,mutagenic
+ClCCN(CCCl)CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,mutagenic
+Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2N)/N=N/c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)O,mutagenic
+ClCCCN(C)C,mutagenic
+Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,mutagenic
+C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C,non-mutagenic
+N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1,mutagenic
+Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2,non-mutagenic
+Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,mutagenic
+[N-]=[N+]=CC(=O)OC[C@@H](C(=O)O)N,mutagenic
+O=c1[nH]ncc2c1cccc2,non-mutagenic
+CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C,mutagenic
+C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,non-mutagenic
+Nc1[nH]c(=O)c2c(n1)[nH]nn2,non-mutagenic
+CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1OC(=O)C(=C1O)O)O,non-mutagenic
+ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl,mutagenic
+OC[C@H]([C@H](CO)O)O,non-mutagenic
+CC1(C)[C@@H]2C[C@H]3[C@]([C@H]1C2)(C)O3,non-mutagenic
+C/C(=C/1\C(=O)[C@H]2N(C1=O)C([C@H]1[C@@H]2c2c[nH]c3c2c(C1)ccc3)(C)C)/O,non-mutagenic
+CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O,mutagenic
+CC(CC(=O)O[C@H]1C[C@@]2(OC(=O)C)[C@@H](C=C1C)O[C@@H]1[C@]3([C@@]2(C)[C@H](OC(=O)C)[C@H]1O)OC3)C,non-mutagenic
+CCCCCC[C@@H]([C@H]1C2=C(C[C@@H](CC3=C([C@H]1O)C(=O)OC3=O)[C@H]([C@@H]1CC=CC(=O)O1)O)C(=O)OC2=O)O,non-mutagenic
+CC(=O)OC[C@@]12CCC(=C[C@H]1O[C@@H]1[C@@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)CO3)C,non-mutagenic
+OC[C@@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@@]3([C@@]2(C)[C@H](O)[C@H]1O)OC3,non-mutagenic
+COc1ccc2c(c1)[nH]c1c2CC[N@@]2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC,non-mutagenic
+ClC[C@@H]1[C@H](CCl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,non-mutagenic
+Clc1ccc2c(c1)C(=NC=C1N2C=NN1)c1ccccc1,non-mutagenic
+C=C[C@@H]1C[C@@H]2C[C@H]1C=C2,non-mutagenic
+O=C1O[C@H]2CC[N@]3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,non-mutagenic
+O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O,non-mutagenic
+Brc1cccc2c1cc1ccc3c(c1c2)cccc3,mutagenic
+COc1cc(cc(c1O)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C,non-mutagenic
+OC[C@]12O[C@@H]1[C@H]1[C@@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/C=C/c1ccccc1)C)c1ccccc1,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(O)nc2c1nc(N)[nH]c2=O,non-mutagenic
+OC[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)CO)O,non-mutagenic
+CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C,non-mutagenic
+CN(/N=N/c1[nH]cnc1C(=O)N)C,mutagenic
+C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCC(=O)O)C)CCC[C@@H](CCCC(C)C)C,non-mutagenic
+O=c1cn[nH]c(=O)[nH]1,mutagenic
+OC(=O)[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C,non-mutagenic
+CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,non-mutagenic
+BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O,mutagenic
+Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C,non-mutagenic
+Sc1ncnc2c1[nH]cn2,mutagenic
+COc1ccc2c(c1)[nH]c1c2CC[N@@]2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC,non-mutagenic
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O,non-mutagenic
+Fc1c[nH]c(=O)[nH]c1=O,non-mutagenic
+C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C,non-mutagenic
+OC[C@]12[C@@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)C[C@@H]1O)CO3,non-mutagenic
+COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O,non-mutagenic
+COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O,non-mutagenic
+Nc1cccc2c1c(=O)[nH][nH]c2=O,non-mutagenic
+O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C,non-mutagenic
+OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O,non-mutagenic
+O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C,non-mutagenic
+OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C,non-mutagenic
+Cc1cc(=O)[nH]c(=S)[nH]1,non-mutagenic
+C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N,non-mutagenic
+OC(=O)CCCC[C@@H]1SC[C@H]2[C@H]1NC(=O)N2,non-mutagenic
+Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N,non-mutagenic
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(Br)c(=O)[nH]c1=O,non-mutagenic
+OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N,non-mutagenic
+OC(=O)[C@H](Cc1ccc(c(c1)O)O)N,mutagenic
+Cc1c[nH]c(=S)[nH]c1=O,non-mutagenic
+C/C=C/C(=O)O[C@H]1C[C@H]2[C@]3([C@]1(C)[C@@]1(C)CC(=O)C(=C[C@@H]1O2)C)CO3,non-mutagenic
+CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C,non-mutagenic
+N[C@@H](C(=O)O)Cc1ccccc1,non-mutagenic
+C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,non-mutagenic
+[O-][n+]1c[nH]c2-c(c1N)ncn2,mutagenic
+CO[C@H]([C@H]1Cc2cc3cc(O[C@H]4C[C@H](O[C@H]5C[C@H](O)[C@H]([C@@H](O5)C)OC)[C@@H]([C@@H](O4)C)OC(=O)C)c(c(c3c(c2C(=O)[C@H]1O[C@H]1C[C@H](O[C@@H]2C[C@H](O[C@@H]3O[C@@H](C)[C@H]([C@@](C3)(C)O)OC(=O)C)[C@@H]([C@@H](O2)C)O)[C@@H]([C@@H](O1)C)O)O)O)C)C(=O)[C@@H]([C@@H](O)C)O,non-mutagenic
+O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C,non-mutagenic
+OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O,mutagenic
+O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@H]3C[C@@H]3[C@@H]2[C@H](C)[C@@H]2[N@@]3C[C@H](CC2)C)C)C1)C,non-mutagenic
+O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,non-mutagenic
+C/C/1=C\CCC(=C)C2C(CC1)C(C2)(C)C,non-mutagenic
+OC[C@H]([C@H]1OC(=O)C(=C1O)O)O,non-mutagenic
+Cc1n[nH]c(=O)[nH]c1=O,non-mutagenic
+OC[C@H]1O[C@H](C[C@H]1O)n1ccc(=O)[nH]c1=O,non-mutagenic
+OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N,non-mutagenic
+OC(=O)[C@H](O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,mutagenic
+CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2.OC(=O)/C=C\C(=O)O,non-mutagenic
+OC(=O)CCC(=O)O.CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,non-mutagenic
+OS(=O)(=O)O.Nc1ccc(c(c1)C)N,mutagenic
+C[n+]1cccc(c1)OC(=O)N(C)C.Br,non-mutagenic
+CC[n+]1c2ccccc2nc2c1cccc2.CCOS(=O)(=O)O,mutagenic
+CC[C@@H](NCCN[C@@H](CO)CC)CO.Cl.Cl,non-mutagenic
+O[C@@H]1C2=C(C)C3([C@@](C(=O)C2=CC1(C)C)(C)O)CC3,mutagenic
+OC[C@]1(C)C=C2C(=C(C)C3([C@@](C2=O)(C)O)CC3)[C@H]1O,mutagenic
+Oc1ccc2c(c1N)cccc2.Cl,non-mutagenic
+CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2.Cl,non-mutagenic
+CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C(=O)C,non-mutagenic
+OC1=NS(=O)(=O)c2c1cccc2.[Na+],non-mutagenic
+[O-][N+](=O)N(C(=N)NN=O)CCC,mutagenic
+CN(CC[C@H](c1ccccn1)c1ccccc1)C.OC(=O)/C=C\C(=O)O,non-mutagenic
+Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],non-mutagenic
+O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C,mutagenic
+OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+],non-mutagenic
+NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O,non-mutagenic
+Nc1ccccc1.Cl,non-mutagenic
+OC(=O)CC[C@@H](C(=O)O)N.[Na+],non-mutagenic
+OS(=O)(=O)O.COc1cc2N(C)[C@H]3[C@@]4(c2cc1[C@]1(C[C@H]2C[N@@](CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CC[N@@]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,non-mutagenic
+OC(=O)O.[Na+],non-mutagenic
+N/N=c/1\sc2c(n1C)cccc2.Cl,mutagenic
+COc1c2N(C)[C@@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O,non-mutagenic
+OC[C@H](C(=O)NNCc1ccc(c(c1O)O)O)N.Cl,mutagenic
+CCCCCCCCCCCCOS(=O)(=O)O.[Na+],non-mutagenic
+OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+],non-mutagenic
+N1[C@H]([C@H]1c1ccccc1)c1ccccc1,mutagenic
+OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O.[Na+].[Na+],mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)nc2N.O,non-mutagenic
+COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC.Cl,non-mutagenic
+OC(=O)C1=NN(C(=O)[C@H]1/N=N/c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O.[Na+].[Na+].[Na+],non-mutagenic
+CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1,non-mutagenic
+COc1cc(ccc1N)c1ccc(c(c1)OC)N.Cl.Cl,mutagenic
+CN([C@H]1C(=C(C(=O)N)C(=O)[C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C.Cl,non-mutagenic
+OS(=O)(=O)O.O=CN1c2cc(OC)c(cc2[C@]23[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3[N@@](CC2)CC=C1)CC)[C@]1(C[C@H]2C[N@@](CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC,non-mutagenic
+COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C,mutagenic
+CCNc1nc(NC(C)C)[nH]c(=O)n1,non-mutagenic
+O[C@@H]1[C@@H]2C[C@@]34[C@@H]5[C@H]1[C@@]1(C(=C2O)C(=O)c2c(C1=O)c(O)c(cc2O)C)C[C@@H]([C@H]5O)C(=C3C(=O)c1c(C4=O)c(O)c(cc1O)C)O,non-mutagenic
+ON1CN(Cl)CN(C1)Cl.[K+],non-mutagenic
+Cc1cc(ccc1N)/N=N/c1ccccc1C.Cl,mutagenic
+C[N+]1(C)CCOCC1.Cl,non-mutagenic
+Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C(O)[C@H]4[C@H]([C@@H]3[C@H]3[C@@H]([C@@H]1C(=C1[C@@]43C(=O)c3c(C1=O)c(O)cc(c3)C)O)O)O)C2=O,non-mutagenic
+COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C.Cl,mutagenic
+OC(=O)[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,mutagenic
+Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O,non-mutagenic
+C=Cc1cccc(c1)C.C=Cc1ccc(cc1)C,non-mutagenic
+OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC.Cl,mutagenic
+On1nnc2c1cccc2.O,non-mutagenic
+ClCCN(P1(=O)OCC(=O)CO1)CCCl,mutagenic
+CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O,non-mutagenic
+Clc1ccc2c(c1)C(=NCCN2C)c1ccccc1.Cl,non-mutagenic
+OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C,non-mutagenic
+C[n+]1c2ccccc2nc2c1cccc2.COS(=O)(=O)O,mutagenic
+NC(=N)C(/N=N/C(C(=N)N)(C)C)(C)C.Cl.Cl,mutagenic
+ClCC[N+](CCCl)(C)[O-].Cl,mutagenic
+N/N=C/1\N=NC=C2[C@@H]1C=CC=C2.Cl,mutagenic
+CCNC(=O)CC[C@@H](C(=O)O)N,non-mutagenic
+CC[C@H]1C[N@]2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.Cl.Cl,non-mutagenic
+[O-][N+](=O)c1ccc(s1)NC(=O)NCCCl,mutagenic
+CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC.Cl,non-mutagenic
+O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O.[Na+].[Na+],non-mutagenic
+NCCc1c[nH]c2c1cccc2.Cl,non-mutagenic
+CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O.Cl,non-mutagenic
+ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C)CCCl,non-mutagenic
+OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,mutagenic
+CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NC(=O)CCC,non-mutagenic
+CNNCc1ccc(cc1)C(=O)NC(C)C.Cl,non-mutagenic
+CCOC(=O)NNc1nncc2c1cccc2.Cl,mutagenic
+O[C@@H]([C@@H](C(=O)O)O)C(=O)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,non-mutagenic
+CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,non-mutagenic
+ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC.Cl.Cl,mutagenic
+ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC.Cl.Cl,mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C.O,non-mutagenic
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(C=O)c(=O)[nH]c1=O,non-mutagenic
+O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],non-mutagenic
+C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,mutagenic
+NCC(=O)Nc1ccccc1.Cl,mutagenic
+O=c1[nH]cnc2c1cccc2,non-mutagenic
+CCC1=C(C[C@H]2NCCc3c2cc(OC)c(c3)OC)C[C@@H]2[N@@](C1)CCc1c2cc(c(c1)OC)OC,non-mutagenic
+OP(=O)(O)O.OP(=O)(O)O.CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,mutagenic
+CC(C1=CC2=CC[C@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)C,non-mutagenic
+Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.[Na+].[Na+],non-mutagenic
+Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O.Cl,non-mutagenic
+Nc1ccc(cc1)c1ccc(cc1)N.Cl.Cl,mutagenic
+CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O.[Na+],non-mutagenic
+O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.N,non-mutagenic
+OC(=O)c1ccccc1O.[Na+],non-mutagenic
+CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C.Cl,non-mutagenic
+OS(=O)(=O)O.CNc1ccc(cc1)O.CNc1ccc(cc1)O,mutagenic
+O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],non-mutagenic
+C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,mutagenic
+CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,non-mutagenic
+CC(CCC[C@H]([C@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CCCC2)C)C,non-mutagenic
+O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@@H]3CC[C@@H]1O)C,non-mutagenic
+OCc1c(CO)cnc(c1O)C.Cl,non-mutagenic
+Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N.Cl,mutagenic
+Cc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c(cc2c1cccc2)C(=O)O.[Na+].[Na+],non-mutagenic
+NNc1ccccc1.Cl,mutagenic
+CN.Cl,non-mutagenic
+O[C@H](COc1cccc(c1C)C)CNC(C)(C)C.Cl,non-mutagenic
+NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1,non-mutagenic
+Oc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl,non-mutagenic
+CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@H](C2)OC(=O)C)C)C,non-mutagenic
+CNC[C@@H](c1cccc(c1)O)O.Cl,non-mutagenic
+N=c1nc[nH][nH]1,non-mutagenic
+CCn1c2ccc(cc2c2c1cccc2)N.Cl,mutagenic
+OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(I)c(=N)[nH]c1=O,non-mutagenic
+OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Ca+2],non-mutagenic
+Nc1ccc(cc1)N.Cl.Cl,mutagenic
+OP(=O)(O)O.OP(=O)(O)O.NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,mutagenic
+COc1ccc(cc1)CN(c1ncccn1)CCN(C)C.Cl,non-mutagenic
+CC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)OC(=O)C)O)[C@@H](OC(=O)[C@@H]2CC[C@@H]3[C@H](C2)O[C@@]2([C@]43CO4)OC[C@H]([C@H](C2)OC(=O)/C=C/c2ccccc2)C)O[C@H]([C@H]1O)C,non-mutagenic
+OS(=O)(=O)O.CCN(c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccccc1)CC,mutagenic
+CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C.Cl,non-mutagenic
+COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)OC)c1OC,non-mutagenic
+OS(=O)(=O)c1cc2cc(c(c(c2c(c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)O)N)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)S(=O)(=O)O.[Na+].[Na+],mutagenic
+OC(=O)C(Cl)(Cl)Cl.[Na+],non-mutagenic
+OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[C@H]1[C@@H]2O1)C.Br.O.O.O,non-mutagenic
+CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl,non-mutagenic
+Cc1cc(ccc1/N=N/c1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O.[Na+].[Na+],mutagenic
+COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,mutagenic
+Nc1ccc2-c3n(Cc2c1)c(=O)c1c(n3)cccc1,mutagenic
+c1ccc2c(c1)c(ccc2)C[C@H]1CO1,mutagenic
+OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N.Cl,non-mutagenic
+COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=O)C=C1N)O)C(=O)c1c(C3=O)c(O)ccc1O,mutagenic
+SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,mutagenic
+Oc1ncnc(n1)O,non-mutagenic
+OC1=CC(=O)C1=O.[Na+],non-mutagenic
+OC(=O)[C@H](O)C.[Na+],non-mutagenic
+Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N.[Na+].[Na+],non-mutagenic
+Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,mutagenic
+N/N=C/1\N=NC=C2[C@H]1C=CC=C2,mutagenic
+O[C@H]([C@H](C(=O)O)O)C(=O)O.[K+],non-mutagenic
+O[C@H]([C@H](C(=O)O)O)C(=O)O.CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,mutagenic
+Nc1ccn(c(=O)n1)[C@@H]1C=C([C@H]([C@H]1O)O)CO,non-mutagenic
diff --git a/models/mutagenicity/crossvalidation/0/test/classification b/models/mutagenicity/crossvalidation/0/test/classification
new file mode 100644
index 0000000..d02d3d0
--- /dev/null
+++ b/models/mutagenicity/crossvalidation/0/test/classification
@@ -0,0 +1,831 @@
+OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O,1,0.15065692099411473,0.37315260281540913,0.5238095238095238,10
+OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1,1,0.29211902504663745,0.3078809749533625,0.6,6
+Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3,1,0.0,1.0,1.0,7
+Oc1ccc(cc1)c1ccc(cc1C)N,1,0.0,0.6666666666666666,0.6666666666666666,2
+Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,0,0.8784397542078547,0.12156024579214535,1.0,7
+O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,0,0.8962632849959751,0.10373671500402487,1.0,10
+[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-],1,0.03325150309930455,0.9667484969006954,1.0,84
+ClC(C1=C(Cl)C(=O)OC1O)Br,1,0.0,0.5384615384615384,0.5384615384615384,2
+O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-],1,0.0,0.8666666666666667,0.8666666666666667,6
+NCCNc1cccc2c1cccc2,1,0.07876856524953331,0.3378981014171334,0.4166666666666667,217
+OCCN(c1ccc(c(c1)Cl)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCO,1,0.0,0.65,0.65,5
+OCc1nc(N)nc(c1)C1CC1,0,0.5833333333333334,0.0,0.5833333333333334,2
+c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4,1,0.28449571052854533,0.6321709561381214,0.9166666666666666,17
+Nc1ccc(c(c1C)N)/N=N/c1ccccc1,1,0.0,1.0,1.0,7
+Cc1cc(ccc1/N=N/c1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O.[Na+].[Na+],1,0.4427712181910963,0.5201917447718666,0.9629629629629629,107
+N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1,1,0.08431993022749523,0.838756992849428,0.9230769230769231,11
+CNC(=O)Nc1ccccc1,0,0.6153846153846154,0.0,0.6153846153846154,4
+OC(=O)c1cc(O)c(c(c1)O)O,0,0.3208174107066716,0.07918258929332837,0.4,43
+C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O,0,0.29738562091503273,0.2859477124183007,0.5833333333333334,4
+CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C,0,0.3895257563068379,0.08106247898727977,0.47058823529411764,22
+CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,0,0.9444444444444445,0.0,0.9444444444444444,2
+c1ccc2c(n1)c1ccc3c(c1cc2)cccn3,1,0.11853990748568118,0.6087328197870461,0.7272727272727273,11
+Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,1,0.15082266910420475,0.6184081001265644,0.7692307692307693,5
+Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O,1,0.14514549224937828,0.4262830791791931,0.5714285714285714,24
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2,1,0.11426633348546054,0.8857336665145394,1.0,9
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diff --git a/models/mutagenicity/crossvalidation/0/test/dependent_variables b/models/mutagenicity/crossvalidation/0/test/dependent_variables
new file mode 100644
index 0000000..5f9aff5
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diff --git a/models/mutagenicity/crossvalidation/0/test/independent_variables b/models/mutagenicity/crossvalidation/0/test/independent_variables
new file mode 100644
index 0000000..30296ec
--- /dev/null
+++ b/models/mutagenicity/crossvalidation/0/test/independent_variables
@@ -0,0 +1,831 @@
+OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O,8;1-1-1;2-2-1;,1;1-2-1;1-1-8;2-2-1;2-3-8;,1;1-2-1;1-1-8;2-2-1;2-2-8;,1;1-2-1;1-1-8;2-1-1;2-2-8;,1;1-1-1;1-1-8;2-2-1;2-1-8;,8;1-2-1;2-3-1;2-1-8;,1;1-2-1;1-2-8;2-2-1;2-1-8;2-1-19;,8;1-1-1;2-2-1;2-1-8;,1;1-1-1;1-1-19;2-1-1;2-1-3;2-1-6;2-2-8;,19;1-1-1;1-1-3;1-1-6;2-1-1;2-2-3;2-1-9;,3;1-2-3;1-1-19;2-1-1;2-2-3;2-1-6;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;,1;1-1-3;2-2-3;,6;1-1-9;1-1-19;2-1-1;2-1-3;,9;1-1-6;2-1-19;
+OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1,8;1-1-1;2-1-1;2-1-3;,1;1-1-1;1-1-3;1-1-8;2-3-3;2-1-8;,3;1-1-1;1-2-3;2-1-1;2-3-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-1-1;2-4-3;,3;1-1-1;1-2-3;2-1-1;2-3-3;2-1-8;2-1-14;,3;1-2-3;1-1-14;2-1-1;2-3-3;,14;1-1-3;2-2-3;,3;1-3-3;2-4-3;2-1-14;,3;1-3-3;2-4-3;,3;1-2-3;2-4-3;
+Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-3-3;,3;1-1-1;1-2-3;2-2-1;2-3-3;2-1-8;,1;1-1-1;1-1-3;1-1-8;2-1-1;2-3-3;2-1-8;,8;1-2-1;2-2-1;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-3-3;2-1-8;,3;1-3-3;2-1-1;2-4-3;,3;1-3-3;2-2-1;2-4-3;,3;1-1-1;1-2-3;2-4-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;
+Oc1ccc(cc1)c1ccc(cc1C)N,8;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-3-3;2-1-1;2-4-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;,3;1-2-3;2-1-1;2-2-3;2-1-19;,3;1-1-1;1-2-3;2-3-3;,1;1-1-3;2-2-3;,19;1-1-3;2-2-3;
+Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-2-3;2-1-12;,3;1-2-3;2-1-1;2-2-3;2-1-8;,8;1-1-3;1-1-12;2-2-3;2-2-8;2-1-9;,12;1-3-8;1-1-9;2-3-3;,9;1-1-12;2-3-8;
+O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,8;1-1-1;2-2-1;,1;1-2-1;1-1-8;2-1-5;2-1-8;,1;1-1-1;1-1-5;2-2-1;2-1-8;,5;1-2-1;2-4-1;,1;1-3-1;1-1-5;2-1-1;,1;1-1-1;2-2-1;2-1-5;,1;1-1-1;1-1-8;2-1-1;2-1-3;2-1-8;,8;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;1-1-28;2-1-2;2-2-3;,3;1-2-3;2-1-2;2-2-3;2-1-28;,3;1-1-2;1-2-3;2-1-1;2-2-3;2-1-8;2-1-9;,2;1-1-1;1-1-3;1-1-9;2-2-3;,9;1-1-2;2-1-1;2-1-3;,1;1-1-2;2-1-3;2-1-9;,28;1-1-2;1-1-3;2-2-3;2-1-9;2-1-28;,2;1-1-9;1-2-28;2-1-1;2-1-3;,9;1-1-2;2-2-28;,28;1-1-1;1-1-2;2-3-1;2-1-9;2-1-28;,1;1-3-1;1-1-28;2-1-2;,1;1-1-1;2-2-1;2-1-28;
+[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-],32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-3-3;,3;1-3-3;2-5-3;,3;1-3-3;2-4-3;2-1-19;,3;1-2-3;2-3-3;2-1-19;,3;1-2-3;1-1-19;2-3-3;2-1-9;2-1-32;,3;1-3-3;2-4-3;,3;1-3-3;2-5-3;2-1-19;,3;1-2-3;2-2-3;
+ClC(C1=C(Cl)C(=O)OC1O)Br,15;1-1-1;2-1-2;2-1-14;,1;1-1-2;1-1-14;1-1-15;2-1-1;2-1-2;,2;1-2-1;1-1-2;2-1-2;2-2-8;2-1-14;2-2-15;,2;1-2-2;1-1-15;2-2-1;2-1-8;2-1-9;,15;1-1-2;2-2-2;,2;1-1-2;1-1-8;1-1-9;2-1-1;2-1-2;2-1-15;,9;1-1-2;2-1-2;2-1-8;,8;1-1-1;1-1-2;2-2-2;2-1-8;2-1-9;,1;1-1-2;1-2-8;2-1-1;2-2-2;,8;1-1-1;2-1-2;2-1-8;,14;1-1-1;2-1-2;2-1-15;
+O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-],9;1-1-2;2-2-3;,2;1-2-3;1-1-9;2-4-3;,3;1-1-2;1-2-3;2-1-2;2-3-3;2-1-9;2-1-19;,3;1-1-2;1-2-3;2-1-2;2-3-3;2-1-9;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-1-1;2-1-2;2-2-3;2-1-9;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;,1;1-1-3;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-1-2;2-2-3;2-1-9;2-1-32;
+NCCNc1cccc2c1cccc2,5;1-1-1;2-1-1;,1;1-1-1;1-1-5;2-1-19;,1;1-1-1;1-1-19;2-1-3;2-1-5;,19;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-19;2-1-1;2-3-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-3-3;2-4-3;2-1-19;
+OCCN(c1ccc(c(c1)Cl)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCO,8;1-1-1;2-1-1;,1;1-1-1;1-1-8;2-1-19;,1;1-1-1;1-1-19;2-1-1;2-1-3;2-1-8;,19;1-2-1;1-1-3;2-2-1;2-2-3;,3;1-2-3;1-1-19;2-2-1;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;2-1-6;,3;1-2-3;1-1-6;2-2-3;2-1-6;2-1-15;,3;1-2-3;1-1-15;2-2-3;2-1-6;,3;1-2-3;2-2-3;2-1-15;2-1-19;,15;1-1-3;2-2-3;,6;1-1-3;1-1-6;2-3-3;,3;1-2-3;1-1-6;2-2-3;2-1-6;2-2-15;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;
+OCc1nc(N)nc(c1)C1CC1,8;1-1-1;2-1-3;,1;1-1-3;1-1-8;2-1-3;2-1-11;,3;1-1-1;1-1-3;1-1-11;2-2-3;2-1-8;,11;1-2-3;2-1-1;2-1-3;2-1-11;2-1-19;,3;1-2-11;1-1-19;2-2-3;,19;1-1-3;2-2-11;,3;1-1-1;1-1-3;1-1-11;2-2-1;2-2-3;,3;1-2-3;2-2-1;2-2-11;,1;1-2-1;1-1-3;2-2-1;2-1-3;2-1-11;,1;1-2-1;2-2-1;2-1-3;
+c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-3-3;2-5-3;,3;1-3-3;2-4-3;2-1-11;,3;1-2-3;2-4-3;,3;1-3-3;2-3-3;2-1-11;,3;1-2-3;1-1-11;2-5-3;,11;1-2-3;2-4-3;,3;1-2-3;1-1-11;2-4-3;,3;1-2-3;2-2-3;2-1-11;
+Nc1ccc(c(c1C)N)/N=N/c1ccccc1,19;1-1-3;2-2-3;,3;1-2-3;1-1-19;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;2-1-6;,3;1-2-3;1-1-6;2-2-3;2-1-6;2-1-19;,3;1-2-3;1-1-19;2-1-1;2-2-3;2-1-6;,3;1-1-1;1-2-3;2-2-3;2-2-19;,1;1-1-3;2-2-3;,6;1-1-3;1-1-6;2-3-3;,3;1-2-3;1-1-6;2-2-3;2-1-6;,3;1-2-3;2-2-3;
+Cc1cc(ccc1/N=N/c1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O.[Na+].[Na+],1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-6;,3;1-2-3;2-1-1;2-3-3;,3;1-3-3;2-4-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;2-1-6;,3;1-2-3;1-1-6;2-1-1;2-2-3;2-1-6;,6;1-1-3;1-1-6;2-3-3;,3;1-2-3;1-1-6;2-2-3;2-1-6;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-1-8;2-2-32;,3;1-2-3;2-1-2;2-2-3;2-1-6;,2;1-1-3;1-2-32;2-2-3;,32;1-1-2;2-1-3;2-1-32;,8;1-1-3;2-2-3;,3;1-2-3;1-1-6;2-2-3;2-1-6;2-2-19;,3;1-2-3;1-1-19;2-1-1;2-2-3;2-1-6;,19;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-1-1;2-2-3;2-1-10;,3;1-2-3;1-1-10;2-2-3;2-1-8;2-2-9;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-6;2-1-10;,10;1-1-3;1-1-8;1-2-9;2-2-3;,9;1-1-10;2-1-3;2-1-8;2-1-9;,8;1-1-10;2-1-3;2-2-9;,21;
+N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1,7;1-1-6;2-1-6;,6;1-1-6;1-1-7;2-1-3;,6;1-1-3;1-1-6;2-2-3;2-1-7;,3;1-2-3;1-1-6;2-2-3;2-1-6;,3;1-2-3;2-2-3;2-1-6;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-4-3;,3;1-3-3;2-3-3;2-1-11;2-1-19;,3;1-2-3;2-3-3;2-1-6;,3;1-2-3;1-1-19;2-5-3;,19;1-2-3;2-4-3;,3;1-2-3;1-1-19;2-3-3;2-1-8;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-30;,3;1-2-3;2-2-3;2-1-8;2-1-19;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-19;,8;1-1-1;1-1-3;2-2-3;,1;1-1-8;2-1-3;,19;1-1-3;1-1-30;2-1-1;2-2-3;2-2-9;,30;1-1-1;1-2-9;1-1-19;2-1-3;,9;1-1-30;2-1-1;2-1-9;2-1-19;,1;1-1-30;2-2-9;2-1-19;,11;1-2-3;2-4-3;,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;
+CNC(=O)Nc1ccccc1,1;1-1-28;2-1-2;,28;1-1-1;1-1-2;2-1-9;2-1-28;,2;1-1-9;1-2-28;2-1-1;2-1-3;,9;1-1-2;2-2-28;,28;1-1-2;1-1-3;2-2-3;2-1-9;2-1-28;,3;1-2-3;1-1-28;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-2-3;
+OC(=O)c1cc(O)c(c(c1)O)O,32;1-1-2;2-1-3;2-1-32;,2;1-1-3;1-2-32;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-2-32;,3;1-2-3;2-1-2;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-2-3;2-1-8;,8;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-2-3;2-2-8;
+C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O,1;1-1-1;2-1-3;2-1-8;,1;1-1-1;1-1-3;1-1-8;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-3-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-3-3;2-6-3;,3;1-3-3;2-1-1;2-4-3;,3;1-2-3;2-2-3;,8;1-1-1;2-1-1;2-1-3;
+CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C,1;1-1-1;2-2-1;,1;1-3-1;2-1-2;2-1-19;,1;1-1-1;1-1-2;1-1-19;2-2-1;2-1-3;2-2-32;,2;1-1-1;1-2-32;2-1-1;2-1-19;,32;1-1-2;2-1-1;2-1-32;,19;1-1-1;1-1-3;2-1-1;2-1-2;2-2-3;,3;1-2-3;1-1-19;2-1-1;2-2-3;2-1-15;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-3-16;,3;1-2-3;2-1-1;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-2-3;2-1-19;,15;1-1-3;2-2-3;,1;1-1-3;1-3-16;2-2-3;,16;1-1-1;2-1-3;2-2-16;
+CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,1;1-1-5;2-2-1;,5;1-3-1;2-1-1;,1;1-1-1;1-1-5;2-2-1;2-1-19;,1;1-1-1;1-1-19;2-1-1;2-1-3;2-1-5;,19;1-2-1;1-1-3;2-1-1;2-2-3;2-1-11;,3;1-1-3;1-1-11;1-1-19;2-2-1;2-2-3;,3;1-2-3;2-1-3;2-1-11;2-1-19;,3;1-2-3;2-2-3;,3;1-2-3;2-1-3;2-1-11;,3;1-1-3;1-1-11;2-2-3;,11;1-2-3;2-2-3;2-1-19;,1;1-1-3;1-1-19;2-1-1;2-3-3;,3;1-1-1;1-2-3;2-1-3;2-1-18;2-1-19;,3;1-1-3;1-1-18;2-1-1;2-2-3;,18;1-2-3;2-2-3;,3;1-1-3;1-1-18;2-2-3;,3;1-2-3;2-1-1;2-1-3;2-1-18;,15;
+c1ccc2c(n1)c1ccc3c(c1cc2)cccn3,3;1-1-3;1-1-11;2-2-3;,3;1-2-3;2-1-3;2-1-11;,3;1-2-3;2-3-3;,3;1-3-3;2-3-3;2-1-11;,3;1-2-3;1-1-11;2-5-3;,11;1-2-3;2-3-3;,3;1-3-3;2-4-3;2-1-11;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-4-3;,3;1-3-3;2-5-3;
+Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,19;1-1-3;2-2-3;,3;1-2-3;1-1-19;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-3-3;,8;1-2-3;2-4-3;,3;1-2-3;1-1-8;2-3-3;2-2-15;,3;1-2-3;1-1-15;2-2-3;2-1-8;,15;1-1-3;2-2-3;,3;1-2-3;2-2-3;2-2-15;,3;1-2-3;1-1-15;2-2-3;
+Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-1-9;2-2-11;,3;1-1-3;1-1-11;2-2-1;2-2-3;,11;1-1-1;1-2-3;2-1-1;2-1-3;2-1-9;2-1-11;,1;1-1-1;1-1-11;2-1-1;2-2-3;2-1-8;,1;1-2-1;1-1-8;2-1-6;2-1-11;,1;1-1-1;1-1-6;2-1-1;2-1-6;2-1-8;,6;1-1-1;1-1-6;2-1-1;2-1-7;,6;1-1-6;1-1-7;2-1-1;,7;1-1-6;2-1-6;,8;1-1-1;2-2-1;,3;1-1-9;1-2-11;2-1-1;2-2-3;,9;1-1-3;2-2-11;,11;1-2-3;2-1-3;2-2-9;2-1-11;,3;1-1-3;1-1-9;1-1-11;2-1-1;2-2-3;,9;1-1-3;2-1-3;2-1-11;
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2,32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,3;1-2-3;1-1-19;2-3-3;2-1-9;2-1-32;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-3-3;2-6-3;,3;1-3-3;2-4-3;2-1-19;,3;1-3-3;2-1-2;2-4-3;,3;1-1-2;1-2-3;2-1-1;2-1-2;2-3-3;,3;1-1-1;1-2-3;2-1-1;2-1-2;2-2-3;,3;1-2-3;2-1-1;2-3-3;,1;1-1-1;1-1-3;2-1-2;2-2-3;,1;1-1-1;1-1-2;2-1-2;2-1-3;,2;1-1-1;1-1-2;2-1-1;2-1-3;,2;1-1-2;1-1-3;2-1-1;2-2-3;
+OCc1ccccc1N=Nc1ccc(cc1)N(C)C,8;1-1-1;2-1-3;,1;1-1-3;1-1-8;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-6;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-6;,3;1-2-3;1-1-6;2-1-1;2-2-3;2-1-6;,6;1-1-3;1-1-6;2-3-3;,3;1-2-3;1-1-6;2-2-3;2-1-6;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-1;2-2-3;,19;1-2-1;1-1-3;2-2-3;,1;1-1-19;2-1-1;2-1-3;
+N#N=NCC(C(C(C(C(=O)O)O)O)O)O,7;1-1-6;2-1-6;,6;1-1-6;1-1-7;2-1-1;,6;1-1-1;1-1-6;2-1-1;2-1-7;,1;1-1-1;1-1-6;2-1-1;2-1-6;2-1-8;,1;1-2-1;1-1-8;2-1-1;2-1-6;2-1-8;,1;1-2-1;1-1-8;2-2-1;2-2-8;,1;1-2-1;1-1-8;2-1-1;2-1-2;2-2-8;,1;1-1-1;1-1-2;1-1-8;2-1-1;2-1-8;2-2-32;,2;1-1-1;1-2-32;2-1-1;2-1-8;,32;1-1-2;2-1-1;2-1-32;,8;1-1-1;2-1-1;2-1-2;,8;1-1-1;2-2-1;
+Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,16;1-1-3;2-2-3;,3;1-2-3;1-1-16;2-2-3;,3;1-2-3;2-2-3;2-1-16;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-3-3;2-1-8;,1;1-1-1;1-2-3;1-1-8;2-4-3;2-1-11;,3;1-1-1;1-2-3;2-1-1;2-3-3;2-1-8;2-1-16;,3;1-2-3;2-2-3;,3;1-2-3;1-1-16;2-1-1;2-2-3;,1;1-1-1;1-1-11;2-3-3;2-1-8;2-1-11;,11;1-1-1;1-1-3;1-1-11;2-1-1;2-1-3;2-1-11;,3;1-2-11;2-1-1;2-1-3;2-1-11;,11;1-2-3;2-2-11;,3;1-2-11;2-1-3;2-1-11;,11;1-1-3;1-1-11;2-1-1;2-1-3;2-1-11;,8;1-1-1;2-1-1;2-2-3;
+OC1COC(C(C1O)O)Nc1ccc(cc1)C(=O)O,8;1-1-1;2-2-1;,1;1-2-1;1-1-8;2-1-1;2-2-8;,1;1-1-1;1-1-8;2-2-1;2-1-8;,8;1-2-1;2-2-1;2-1-19;,1;1-1-1;1-1-8;1-1-19;2-2-1;2-1-3;2-1-8;,1;1-2-1;1-1-8;2-1-1;2-2-8;2-1-19;,1;1-2-1;1-1-8;2-2-1;2-2-8;,19;1-1-1;1-1-3;2-1-1;2-2-3;2-1-8;,3;1-2-3;1-1-19;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-2-32;,2;1-1-3;1-2-32;2-2-3;,32;1-1-2;2-1-3;2-1-32;
+CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1;1-1-1;2-1-2;2-1-8;,1;1-1-1;1-1-2;1-1-8;2-1-3;2-2-32;,2;1-1-1;1-2-32;2-1-1;2-1-8;,32;1-1-2;2-1-1;2-1-32;,8;1-1-1;1-1-3;2-1-1;2-1-2;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-15;,3;1-2-3;2-2-3;2-1-8;2-1-15;,3;1-2-3;1-1-15;2-2-3;2-1-15;,15;1-1-3;2-2-3;,3;1-2-3;2-2-3;2-2-15;,3;1-2-3;1-1-15;2-2-3;2-1-8;
+CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1,1;1-1-1;2-1-8;,1;1-1-1;1-1-8;2-1-2;,8;1-1-1;1-1-2;2-2-1;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-1-1;2-1-8;,9;1-1-2;2-1-1;2-1-8;,1;1-1-2;1-1-8;2-1-3;2-1-8;2-1-9;,8;1-1-1;1-1-3;2-1-2;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-3-3;,3;1-3-3;2-3-3;2-2-9;,3;1-2-3;1-1-9;2-4-3;,3;1-2-3;2-2-3;2-1-8;2-1-9;,9;1-2-3;2-4-3;,3;1-2-3;2-2-3;2-2-9;,3;1-2-3;1-1-9;2-3-3;,9;1-1-3;2-2-3;,3;1-3-3;2-3-3;2-1-9;,3;1-2-3;2-2-3;
+Oc1ncnc(n1)O,8;1-1-3;2-2-11;,3;1-1-8;1-2-11;2-2-3;,11;1-2-3;2-1-8;2-2-11;,3;1-2-11;2-2-3;,11;1-2-3;2-2-8;2-2-11;
+O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2,9;1-1-2;2-1-1;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-1-3;2-3-15;,1;1-1-2;1-3-15;2-1-9;2-1-28;,15;1-1-1;2-1-2;2-2-15;,28;1-1-2;1-1-3;2-1-1;2-1-3;2-1-9;2-1-18;,3;1-1-3;1-1-18;1-1-28;2-1-2;2-2-3;2-1-11;,18;1-1-3;1-1-11;2-2-3;2-1-28;,11;1-1-3;1-1-18;2-3-3;,3;1-2-3;1-1-11;2-3-3;2-1-18;,3;1-3-3;2-2-3;2-1-11;2-1-18;2-1-28;,3;1-2-3;2-1-1;2-3-3;,3;1-1-1;1-2-3;2-2-3;,1;1-1-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-11;
+COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1,1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-4-3;2-1-9;,3;1-3-3;2-1-2;2-3-3;2-1-11;,3;1-2-3;1-1-11;2-5-3;,11;1-2-3;2-3-3;,3;1-1-3;1-1-11;2-2-3;,3;1-2-3;2-2-3;2-1-11;,3;1-3-3;2-4-3;,3;1-3-3;2-1-2;2-4-3;2-1-11;,3;1-1-2;1-2-3;2-4-3;2-1-8;2-1-9;,2;1-2-3;1-1-9;2-4-3;,9;1-1-2;2-2-3;,3;1-2-3;1-1-8;2-1-2;2-2-3;2-1-8;,8;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-8;,3;1-2-3;2-3-3;2-1-8;
+[O-][N+](=O)c1ccc(c(c1)O)N,32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-2-3;2-1-19;,3;1-2-3;2-2-3;2-1-8;2-1-19;,8;1-1-3;2-2-3;,19;1-1-3;2-2-3;
+O1C2C1C1N=NC2C2C1O2,8;1-2-1;2-4-1;,1;1-2-1;1-1-8;2-3-1;2-1-6;2-1-8;,1;1-2-1;1-1-6;2-2-1;2-1-6;2-2-8;,6;1-1-1;1-1-6;2-3-1;
+Oc1ccc2c(c1)[nH]c1c2ccnc1C,8;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;2-1-11;,3;1-2-3;1-1-11;2-4-3;,3;1-2-3;2-2-3;2-1-8;2-1-11;,11;1-2-3;2-4-3;,3;1-2-3;1-1-11;2-1-1;2-3-3;2-1-11;,3;1-2-3;2-2-3;2-1-11;,3;1-1-3;1-1-11;2-2-3;,11;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-1-3;1-1-11;2-2-3;2-1-11;,1;1-1-3;2-1-3;2-1-11;
+c1ccc(cc1)c1ccc(cc1)CC[C@@H]1OC1,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-2-3;,1;1-1-1;1-1-3;2-1-1;2-2-3;,1;1-2-1;2-1-1;2-1-3;2-1-8;,1;1-2-1;1-1-8;2-2-1;2-1-8;,8;1-2-1;2-3-1;,1;1-1-1;1-1-8;2-2-1;2-1-8;
+[O-]C(=O)Cc1cccc2c1cccc2.[Na+],32;1-1-2;2-1-1;2-1-32;,2;1-1-1;1-2-32;2-1-3;,1;1-1-2;1-1-3;2-2-3;2-2-32;,3;1-1-1;1-2-3;2-1-2;2-3-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-3-3;2-1-1;2-4-3;,21;
+Clc1c(O)cc(c(c1Cl)Cl)Cl,15;1-1-3;2-2-3;,3;1-2-3;1-1-15;2-2-3;2-1-8;2-1-15;,3;1-2-3;1-1-8;2-2-3;2-1-15;,8;1-1-3;2-2-3;,3;1-2-3;2-2-3;2-1-8;2-1-15;,3;1-2-3;1-1-15;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-2-3;2-2-15;
+Nc1ccc(c(c1)C(F)(F)F)Cl,19;1-1-3;2-2-3;,3;1-2-3;1-1-19;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-15;2-3-16;,3;1-2-3;2-1-1;2-2-3;2-1-19;,1;1-1-3;1-3-16;2-2-3;,16;1-1-1;2-1-3;2-2-16;,15;1-1-3;2-2-3;
+Cc1ccc(o1)C=O,1;1-1-3;2-1-3;2-1-9;,3;1-1-1;1-1-3;1-1-9;2-2-3;,3;1-2-3;2-1-1;2-1-3;2-1-9;,3;1-2-3;2-1-2;2-1-3;2-1-9;,3;1-1-2;1-1-3;1-1-9;2-2-3;2-1-9;,9;1-2-3;2-1-1;2-1-2;2-2-3;,2;1-1-3;1-1-9;2-1-3;2-1-9;,9;1-1-2;2-1-3;
+N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1,7;1-1-4;2-1-1;,4;1-1-1;1-1-7;2-1-1;2-1-3;,1;1-1-1;1-1-3;1-1-4;2-1-1;2-2-3;2-1-7;2-1-19;,1;1-2-1;1-1-19;2-2-1;2-2-3;2-1-4;,1;1-3-1;2-1-1;2-1-19;,1;1-1-1;2-2-1;,19;1-1-1;1-1-3;2-2-1;2-2-3;,3;1-2-3;1-1-19;2-1-1;2-2-3;2-1-15;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-3-16;,3;1-2-3;2-1-1;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-2-3;2-1-19;,15;1-1-3;2-2-3;,1;1-1-3;1-3-16;2-2-3;,16;1-1-1;2-1-3;2-2-16;,3;1-1-1;1-2-3;2-1-1;2-2-3;2-1-4;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-3-3;,3;1-2-3;2-1-1;2-2-3;2-1-8;,8;1-2-3;2-4-3;
+OC(COc1ccc(cc1)NC(=O)C)CNC(C)C,8;1-1-1;2-2-1;,1;1-2-1;1-1-8;2-1-5;2-1-8;,1;1-1-1;1-1-8;2-1-1;2-1-3;2-1-8;,8;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;1-1-28;2-1-2;2-2-3;,28;1-1-2;1-1-3;2-1-1;2-2-3;2-1-9;,2;1-1-1;1-1-9;1-1-28;2-1-3;,9;1-1-2;2-1-1;2-1-28;,1;1-1-2;2-1-9;2-1-28;,1;1-1-1;1-1-5;2-2-1;2-1-8;,5;1-2-1;2-3-1;,1;1-2-1;1-1-5;2-1-1;,1;1-1-1;2-1-1;2-1-5;
+NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N,19;1-1-2;2-1-3;2-1-19;,2;1-1-3;1-2-19;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-2-19;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-2-3;,8;1-1-1;1-1-3;2-1-1;2-2-3;,1;1-1-1;1-1-8;2-1-1;2-1-3;,1;1-2-1;2-1-1;2-1-8;,1;1-2-1;2-2-1;
+CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,1;1-1-2;2-1-9;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-1-3;,9;1-1-2;2-1-1;2-1-28;,28;1-1-2;1-1-3;2-1-1;2-2-3;2-1-9;,3;1-2-3;1-1-28;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-3-3;,8;1-2-3;2-4-3;
+NCCC#N,5;1-1-1;2-1-1;,1;1-1-1;1-1-5;2-1-4;,1;1-1-1;1-1-4;2-1-5;2-1-7;,4;1-1-1;1-1-7;2-1-1;,7;1-1-4;2-1-1;
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+O=Nc1ccc(cc1)c1ccccc1,9;1-1-6;2-1-3;,6;1-1-3;1-1-9;2-2-3;,3;1-2-3;1-1-6;2-2-3;2-1-9;,3;1-2-3;2-2-3;2-1-6;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-2-3;2-2-3;
+NN(Cc1ccccc1)Cc1ccccc1,5;1-1-5;2-2-1;,5;1-2-1;1-1-5;2-2-3;,1;1-1-3;1-1-5;2-1-1;2-2-3;2-1-5;,3;1-1-1;1-2-3;2-2-3;2-1-5;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,1;1-1-1;2-1-8;,1;1-1-1;1-1-8;2-1-12;,8;1-1-1;1-1-12;2-1-1;2-1-8;2-1-10;2-1-18;,12;1-2-8;1-1-10;1-1-18;2-3-1;,18;1-1-12;2-2-8;2-1-10;,10;1-1-1;1-1-12;2-2-8;2-1-10;2-1-18;,1;1-2-10;2-2-12;
+O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2C,8;1-1-1;2-2-1;,1;1-2-1;1-1-8;2-1-1;2-1-3;2-2-8;,1;1-2-1;1-1-8;2-2-1;2-1-3;2-2-8;,8;1-2-1;2-3-1;2-1-3;,1;1-1-1;1-1-3;1-1-8;2-2-1;2-2-3;2-1-8;,3;1-1-1;1-2-3;2-2-1;2-3-3;2-1-8;,3;1-1-1;1-2-3;2-2-1;2-2-3;2-1-8;,1;1-1-1;1-1-3;1-1-8;2-1-1;2-2-3;2-1-8;,8;1-1-1;2-1-1;2-1-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-5-3;,3;1-3-3;2-2-1;2-4-3;,3;1-1-1;1-2-3;2-3-3;,1;1-1-3;2-2-3;,3;1-2-3;2-1-1;2-3-3;,3;1-3-3;2-1-1;2-4-3;,3;1-2-3;2-2-3;
+OCCNc1ccc(cc1[N+](=O)[O-])N,8;1-1-1;2-1-1;,1;1-1-1;1-1-8;2-1-19;,1;1-1-1;1-1-19;2-1-3;2-1-8;,19;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-19;2-1-1;2-2-3;2-1-19;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;,3;1-2-3;2-2-3;2-2-19;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-19;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;,19;1-1-3;2-2-3;
+CSCCl,1;1-1-10;2-1-1;,10;1-2-1;2-1-15;,1;1-1-10;1-1-15;2-1-1;,15;1-1-1;2-1-10;
+C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C,2;1-1-2;2-1-1;,2;1-1-1;1-1-2;2-1-3;2-1-8;,1;1-1-2;1-1-3;1-1-8;2-2-2;2-2-3;,3;1-1-1;1-2-3;2-1-2;2-3-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-3-3;,3;1-3-3;2-4-3;2-1-8;,3;1-3-3;2-1-1;2-4-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,8;1-1-1;1-1-3;2-2-3;,1;1-1-8;2-1-3;,8;1-1-1;1-1-2;2-1-1;2-1-2;2-1-3;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-1-1;,9;1-1-2;2-1-1;2-1-8;,1;1-1-2;2-1-8;2-1-9;
+[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1[nH]2)[N+](=O)[O-],32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-4-3;,3;1-3-3;2-4-3;2-1-11;,3;1-2-3;2-3-3;2-1-19;,11;1-2-3;2-4-3;
+[O-][N+](=O)c1cc(ccc1O)c1ccc(c(c1)[N+](=O)[O-])O,32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,3;1-2-3;1-1-19;2-2-3;2-1-8;2-1-9;2-1-32;,3;1-2-3;2-3-3;2-1-19;,3;1-3-3;2-4-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-2-3;2-1-19;,8;1-1-3;2-2-3;
+ClCC1=CC(=O)OC1,15;1-1-1;2-1-2;,1;1-1-2;1-1-15;2-1-1;2-1-2;,2;1-2-1;1-1-2;2-1-2;2-1-8;2-1-15;,2;1-2-2;2-2-1;2-1-8;2-1-9;,2;1-1-2;1-1-8;1-1-9;2-1-1;2-1-2;,9;1-1-2;2-1-2;2-1-8;,8;1-1-1;1-1-2;2-2-2;2-1-9;,1;1-1-2;1-1-8;2-1-1;2-2-2;
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+CC1=CC(C)(C)Nc2c1cccc2,1;1-1-2;2-1-2;2-1-3;,2;1-1-1;1-1-2;1-1-3;2-1-1;2-2-3;,2;1-1-1;1-1-2;2-3-1;2-1-3;2-1-19;,1;1-2-1;1-1-2;1-1-19;2-1-2;2-1-3;,1;1-1-1;2-1-1;2-1-2;2-1-19;,19;1-1-1;1-1-3;2-2-1;2-1-2;2-2-3;,3;1-2-3;1-1-19;2-1-1;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-1-1;2-1-2;2-2-3;2-1-19;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-19;
+Cc1cc(O)nc(n1)S,1;1-1-3;2-1-3;2-1-11;,3;1-1-1;1-1-3;1-1-11;2-2-3;,3;1-2-3;2-1-1;2-1-8;2-2-11;,3;1-1-3;1-1-8;1-1-11;2-2-3;,8;1-1-3;2-1-3;2-1-11;,11;1-2-3;2-1-3;2-1-8;2-1-10;2-1-11;,3;1-1-10;1-2-11;2-2-3;,11;1-2-3;2-1-1;2-1-3;2-1-10;2-1-11;,10;1-1-3;2-2-11;
+[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3CCCC1,32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,3;1-2-3;1-1-19;2-3-3;2-1-9;2-1-32;,3;1-2-3;2-3-3;2-1-19;,3;1-3-3;2-4-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-3-3;2-1-1;2-4-3;,3;1-3-3;2-6-3;,3;1-3-3;2-4-3;2-1-19;,3;1-1-1;1-2-3;2-2-1;2-3-3;,1;1-1-1;1-1-3;2-1-1;2-2-3;,1;1-2-1;2-1-1;2-1-3;
+Cc1cc(O)c(c(=O)o1)C(=O)C,1;1-1-3;2-1-3;2-1-9;,3;1-1-1;1-1-3;1-1-9;2-2-3;,3;1-2-3;2-1-1;2-1-3;2-1-8;2-1-9;,3;1-2-3;1-1-8;2-1-2;2-2-3;,8;1-1-3;2-2-3;,3;1-1-2;1-2-3;2-1-1;2-1-3;2-1-8;2-3-9;,3;1-1-3;1-2-9;2-1-2;2-2-3;,9;1-1-3;2-1-3;2-1-9;,9;1-2-3;2-1-1;2-2-3;2-1-9;,2;1-1-1;1-1-3;1-1-9;2-2-3;,9;1-1-2;2-1-1;2-1-3;,1;1-1-2;2-1-3;2-1-9;
+N[C@H](C(=O)O)CS/C=C/Cl,5;1-1-1;2-1-1;2-1-2;,1;1-1-1;1-1-2;1-1-5;2-1-10;2-2-32;,2;1-1-1;1-2-32;2-1-1;2-1-5;,32;1-1-2;2-1-1;2-1-32;,1;1-1-1;1-1-10;2-2-2;2-1-5;,10;1-1-1;1-1-2;2-1-1;2-1-2;,2;1-1-2;1-1-10;2-1-1;2-1-15;,2;1-1-2;1-1-15;2-1-10;,15;1-1-2;2-1-2;
+OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,8;1-1-1;2-2-1;2-1-2;,1;1-2-1;1-1-2;1-1-8;2-4-1;2-1-2;2-1-11;,1;1-1-1;1-1-11;2-1-1;2-1-2;2-1-3;2-1-8;2-1-11;,11;1-1-1;1-1-3;1-1-11;2-1-1;2-1-3;2-1-11;,11;1-1-3;1-1-11;2-1-1;2-1-3;2-1-11;,3;1-2-11;2-1-3;2-1-11;,11;1-2-3;2-2-11;,3;1-2-11;2-1-1;2-1-3;2-1-11;,2;1-2-1;1-1-2;2-3-1;2-1-3;2-1-8;,2;1-1-2;1-1-3;2-2-1;2-2-3;,3;1-1-2;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-2-3;,15;1-1-3;2-2-3;,1;1-1-1;1-1-2;2-2-1;2-1-2;,1;1-2-1;2-3-1;2-1-2;,1;1-4-1;2-2-1;2-1-2;2-1-8;,1;1-1-1;2-3-1;
+NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C,5;1-1-5;2-1-1;,5;1-1-1;1-1-5;2-2-1;2-1-2;,1;1-2-1;1-1-2;1-1-5;2-1-3;2-1-5;2-2-32;,2;1-1-1;1-2-32;2-2-1;2-1-5;,32;1-1-2;2-1-1;2-1-32;,1;1-1-1;1-1-3;2-1-1;2-1-2;2-2-3;2-1-5;,3;1-1-1;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;2-1-8;,8;1-1-3;2-2-3;,1;1-1-1;2-1-1;2-1-2;2-1-5;
+COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-1-3;2-1-11;,3;1-1-3;1-1-8;1-1-11;2-1-1;2-2-3;,11;1-2-3;2-1-3;2-2-8;2-1-11;,3;1-1-8;1-2-11;2-3-3;,8;1-2-3;2-2-3;2-2-11;,3;1-2-3;1-1-8;2-1-2;2-3-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-2-8;2-2-32;,2;1-1-3;1-2-32;2-2-3;,32;1-1-2;2-1-3;2-1-32;,3;1-2-3;2-2-8;2-2-11;,21;
+[CH2-][N+](=O)[O-],2;1-1-19;2-1-9;2-1-32;,19;1-1-2;1-1-9;1-1-32;,9;1-1-19;2-1-2;2-1-32;,32;1-1-19;2-1-2;2-1-9;
+CC(=O)/C=C/c1ccc2c(c1)OCO2,1;1-1-2;2-1-2;2-1-9;,2;1-1-1;1-1-2;1-1-9;2-1-2;,9;1-1-2;2-1-1;2-1-2;,2;1-2-2;2-1-1;2-1-3;2-1-9;,2;1-1-2;1-1-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-8;,3;1-2-3;2-1-2;2-2-3;2-1-8;,8;1-1-1;1-1-3;2-2-3;2-1-8;,1;1-2-8;2-2-3;
+COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O,1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-8;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-2-3;2-1-8;,8;1-1-3;2-2-3;,1;1-1-1;1-1-3;1-1-8;2-1-2;2-3-3;,1;1-1-1;1-1-2;2-2-3;2-1-8;2-1-9;,2;1-1-1;1-1-3;1-1-9;2-1-1;2-2-3;,9;1-1-2;2-1-1;2-1-3;,3;1-1-2;1-2-3;2-1-1;2-2-3;2-2-8;2-1-9;,3;1-2-3;1-1-8;2-1-1;2-1-2;2-2-3;,8;1-1-1;1-1-3;2-1-1;2-3-3;,3;1-2-3;2-2-3;2-2-8;,3;1-2-3;1-1-8;2-1-1;2-2-3;,3;1-2-3;1-1-8;2-1-2;2-2-3;,8;1-1-1;1-1-3;2-1-1;2-2-3;2-1-8;,1;1-1-1;1-2-8;2-2-1;2-1-3;2-1-8;,8;1-2-1;2-3-1;2-1-8;,1;1-2-1;1-1-8;2-2-1;2-2-8;,1;1-1-1;1-1-8;2-2-1;2-1-8;,8;1-2-1;2-2-1;2-1-8;,1;1-1-1;1-2-8;2-3-1;2-1-8;,1;1-2-1;1-1-8;2-2-1;2-1-8;,1;1-1-1;2-1-1;2-1-8;,1;1-2-1;1-1-8;2-1-1;2-3-8;,8;1-1-1;2-2-1;
+CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,1;1-1-30;2-2-9;2-1-19;,30;1-1-1;1-2-9;1-1-19;2-1-3;,9;1-1-30;2-1-1;2-1-9;2-1-19;,19;1-1-3;1-1-30;2-1-1;2-2-3;2-2-9;,3;1-2-3;1-1-19;2-2-3;2-1-30;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-3-3;,19;1-2-3;2-4-3;,3;1-2-3;1-1-19;2-5-3;,3;1-3-3;2-3-3;2-1-11;2-1-19;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-4-3;,11;1-2-3;2-4-3;
+O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N,9;1-1-2;2-1-1;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-1-1;2-1-3;,28;1-1-2;1-1-3;2-1-1;2-2-3;2-1-9;,3;1-2-3;1-1-28;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;,1;1-1-1;1-1-2;2-1-1;2-1-9;2-1-28;,1;1-2-1;2-2-2;2-1-5;,1;1-1-1;1-1-2;1-1-5;2-1-1;2-2-32;,2;1-1-1;1-2-32;2-1-1;2-1-5;,32;1-1-2;2-1-1;2-1-32;,5;1-1-1;2-1-1;2-1-2;
+[N-]=[N+]=CC(=O)NCC(=O)NN,6;1-1-6;2-1-2;,6;1-1-2;1-1-6;2-1-2;,2;1-1-2;1-1-6;2-1-6;2-1-9;2-1-28;,2;1-1-2;1-1-9;1-1-28;2-1-1;2-1-6;,9;1-1-2;2-1-2;2-1-28;,28;1-1-1;1-1-2;2-2-2;2-1-9;,1;1-1-2;1-1-28;2-1-2;2-1-9;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-1-5;2-1-28;,9;1-1-2;2-1-1;2-1-28;,28;1-1-2;1-1-5;2-1-1;2-1-9;,5;1-1-28;2-1-2;
+[O-][N+](=O)c1cccc(c1N)N,32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-19;2-1-32;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;,3;1-2-3;1-1-19;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-2-19;,19;1-1-3;2-2-3;
+OCc1ccc(c2c1sc1ccccc1c2=O)NCC[N+](CC)(CC)[O-],8;1-1-1;2-1-3;,1;1-1-3;1-1-8;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-8;2-1-18;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-1-1;2-3-3;,3;1-3-3;2-3-3;2-1-9;2-1-18;2-1-19;,3;1-2-3;1-1-18;2-1-1;2-4-3;,18;1-2-3;2-4-3;,3;1-2-3;1-1-18;2-4-3;,3;1-2-3;2-2-3;2-1-18;,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-3-3;2-1-9;2-1-18;,3;1-2-3;1-1-9;2-4-3;,9;1-1-3;2-2-3;,19;1-1-1;1-1-3;2-1-1;2-2-3;,1;1-1-1;1-1-19;2-1-3;2-1-31;,1;1-1-1;1-1-31;2-2-1;2-1-19;2-1-32;,31;1-3-1;1-1-32;2-3-1;,1;1-1-1;1-1-31;2-2-1;2-1-32;,1;1-1-1;2-1-31;,32;1-1-31;2-3-1;
+CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O,1;1-1-1;2-1-2;,1;1-1-1;1-1-2;2-1-2;2-1-3;,2;1-1-1;1-1-2;1-1-3;2-2-1;2-3-3;,3;1-1-2;1-2-3;2-1-1;2-1-2;2-2-3;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-2-3;2-1-12;,8;1-1-3;1-1-12;2-2-3;2-2-8;2-1-9;,12;1-3-8;1-1-9;2-1-3;,9;1-1-12;2-3-8;,8;1-1-12;2-2-8;2-1-9;
+CC1=CC[C@H](CC1)C(O)(C)C,1;1-1-2;2-1-1;2-1-2;,2;1-2-1;1-1-2;2-2-1;,2;1-1-1;1-1-2;2-3-1;,1;1-1-1;1-1-2;2-2-1;2-1-2;,1;1-3-1;2-3-1;2-1-2;2-1-8;,1;1-2-1;2-2-1;2-1-2;,1;1-3-1;1-1-8;2-2-1;,8;1-1-1;2-3-1;,1;1-1-1;2-2-1;2-1-8;
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+O[Cl](=O)(=O)=O.N=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N,8;1-1-15;2-3-9;,15;1-1-8;1-3-9;,9;1-1-15;2-1-8;2-2-9;,6;1-1-3;2-2-3;,3;1-2-3;1-1-6;2-2-3;,3;1-2-3;2-2-3;2-1-6;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-3-3;2-1-9;,3;1-2-3;1-1-9;2-3-3;2-1-11;,3;1-2-3;2-2-3;2-1-6;2-1-9;,9;1-2-3;2-4-3;,3;1-2-3;1-1-11;2-4-3;2-1-9;,11;1-2-3;2-4-3;,3;1-3-3;2-4-3;2-1-11;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-3-3;2-4-3;2-1-19;,3;1-2-3;1-1-19;2-3-3;,3;1-2-3;2-2-3;2-1-9;2-1-19;,19;1-1-3;2-2-3;
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl,32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,3;1-2-3;2-2-3;2-2-19;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-15;2-1-32;,3;1-2-3;1-1-15;2-2-3;2-2-19;,15;1-1-3;2-2-3;
+CNC(=O)Nc1ccc(cc1)Br,1;1-1-28;2-1-2;,28;1-1-1;1-1-2;2-1-9;2-1-28;,2;1-1-9;1-2-28;2-1-1;2-1-3;,9;1-1-2;2-2-28;,28;1-1-2;1-1-3;2-2-3;2-1-9;2-1-28;,3;1-2-3;1-1-28;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-2-3;2-1-14;,3;1-2-3;1-1-14;2-2-3;,14;1-1-3;2-2-3;
+CCCCCCCCCCO,1;1-1-1;2-1-1;,1;1-2-1;2-1-1;,1;1-2-1;2-2-1;,1;1-2-1;2-1-1;2-1-8;,1;1-1-1;1-1-8;2-1-1;,8;1-1-1;2-1-1;
+CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C,1;1-1-2;2-1-8;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-1-1;,9;1-1-2;2-1-1;2-1-8;,8;1-1-1;1-1-2;2-1-1;2-1-3;2-1-8;2-1-9;,1;1-1-3;1-2-8;2-2-2;2-1-3;2-1-9;,3;1-1-1;1-1-3;1-1-9;2-2-3;2-2-8;,3;1-2-3;2-1-1;2-1-3;2-1-9;,3;1-2-3;2-1-3;2-1-9;2-1-19;,3;1-1-3;1-1-9;1-1-19;2-2-3;2-1-9;2-1-32;,9;1-2-3;2-1-1;2-2-3;2-1-19;,19;1-1-3;1-1-9;1-1-32;2-1-3;2-1-9;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;
+BrCc1ccc2-c3c4c(-c2c1)cccc4ccc3,14;1-1-1;2-1-3;,1;1-1-3;1-1-14;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-14;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-5-3;,3;1-3-3;2-6-3;,3;1-2-3;2-1-1;2-3-3;,3;1-2-3;2-2-3;,3;1-3-3;2-4-3;
+c1ccc(cc1)c1ccc(cc1)CC1CO1,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-2-3;,1;1-1-1;1-1-3;2-1-1;2-2-3;2-1-8;,1;1-2-1;1-1-8;2-1-1;2-1-3;2-1-8;,1;1-1-1;1-1-8;2-2-1;2-1-8;,8;1-2-1;2-3-1;
+OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O,8;1-1-1;2-1-2;,1;1-1-2;1-1-8;2-1-9;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-1-1;2-1-3;2-1-8;,9;1-1-2;2-1-1;2-1-28;,28;1-1-1;1-1-2;1-1-3;2-2-1;2-2-3;2-1-9;,3;1-2-3;1-1-28;2-3-1;2-1-2;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-28;,1;1-1-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,1;1-1-1;1-1-28;2-1-2;2-1-3;2-1-10;,1;1-1-1;1-1-10;2-1-1;2-1-28;,10;1-2-1;2-2-1;,1;1-1-1;1-1-10;2-1-1;2-1-2;2-1-8;,1;1-1-1;1-1-2;1-1-8;2-1-10;2-2-32;,2;1-1-1;1-2-32;2-1-1;2-1-8;,32;1-1-2;2-1-1;2-1-32;,8;1-1-1;2-1-1;2-1-2;
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-1-2;2-2-3;,8;1-1-3;2-2-3;,3;1-1-2;1-2-3;2-1-2;2-3-3;2-1-8;2-1-9;,3;1-1-2;1-2-3;2-1-2;2-3-3;2-1-9;,3;1-2-3;2-1-1;2-1-2;2-2-3;,2;1-2-3;1-1-9;2-4-3;,9;1-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;,3;1-2-3;2-1-2;2-2-3;
+Fc1ccccn1,16;1-1-3;2-1-3;2-1-11;,3;1-1-3;1-1-11;1-1-16;2-2-3;,3;1-2-3;2-1-3;2-1-11;2-1-16;,3;1-2-3;2-2-3;,3;1-2-3;2-1-3;2-1-11;,3;1-1-3;1-1-11;2-2-3;,11;1-2-3;2-2-3;2-1-16;
+OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,8;1-1-1;2-1-1;,1;1-1-1;1-1-8;2-1-1;2-1-28;,1;1-2-1;1-1-28;2-1-2;2-1-3;2-2-8;,1;1-1-1;1-1-3;1-1-8;2-1-1;2-2-3;2-1-28;,3;1-1-1;1-2-3;2-1-1;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;,8;1-1-1;2-1-1;2-1-3;,28;1-1-1;1-1-2;2-3-1;2-1-9;,2;1-1-1;1-1-9;1-1-28;2-1-1;2-2-15;,9;1-1-2;2-1-1;2-1-28;,1;1-1-2;1-2-15;2-1-9;2-1-28;,15;1-1-1;2-1-2;2-1-15;
+Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N,15;1-1-3;2-2-3;,3;1-2-3;1-1-15;2-2-3;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-3-3;2-1-11;,3;1-2-3;2-2-3;2-1-11;2-1-15;,11;1-2-3;2-4-3;,3;1-2-3;2-2-3;2-1-11;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-19;,19;1-1-3;2-2-3;
+C[N+]1(C)CCCCC1.[Cl-],1;1-1-31;2-3-1;,31;1-4-1;2-2-1;,1;1-1-1;1-1-31;2-4-1;,1;1-2-1;2-1-1;2-1-31;,1;1-2-1;2-2-1;,15;
+CN(CCOC(=O)C(=C)C)C,1;1-1-5;2-2-1;,5;1-3-1;2-1-1;,1;1-1-1;1-1-5;2-2-1;2-1-8;,1;1-1-1;1-1-8;2-1-2;2-1-5;,8;1-1-1;1-1-2;2-1-1;2-1-2;2-1-9;,2;1-1-2;1-1-8;1-1-9;2-2-1;2-1-2;,9;1-1-2;2-1-2;2-1-8;,2;1-1-1;1-2-2;2-1-8;2-1-9;,2;1-1-2;2-1-1;2-1-2;,1;1-1-2;2-2-2;
+CCCOC(=O)c1ccc(cc1)O,1;1-1-1;2-1-1;,1;1-2-1;2-1-8;,1;1-1-1;1-1-8;2-1-1;2-1-2;,8;1-1-1;1-1-2;2-1-1;2-1-3;2-1-9;,2;1-1-3;1-1-8;1-1-9;2-1-1;2-2-3;,9;1-1-2;2-1-3;2-1-8;,3;1-1-2;1-2-3;2-2-3;2-1-8;2-1-9;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-2-3;,8;1-1-3;2-2-3;
+Clc1ccc(c(c1)Cl)Cl,15;1-1-3;2-2-3;,3;1-2-3;1-1-15;2-2-3;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-2-3;2-1-15;,3;1-2-3;2-2-3;2-2-15;
+C1CN1c1nc(nc(n1)N1CC1)N1CC1,1;1-1-1;1-1-19;2-1-1;2-1-3;2-1-19;,19;1-2-1;1-1-3;2-2-1;2-2-11;,3;1-2-11;1-1-19;2-2-1;2-2-3;,11;1-2-3;2-2-11;2-2-19;
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+Cc1ccc(c(c1)C)O,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-1;2-2-3;,8;1-1-3;2-2-3;
+OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,32;1-1-2;2-1-1;2-1-32;,2;1-1-1;1-2-32;2-2-1;,1;1-2-1;1-1-2;2-5-1;2-2-32;,1;1-3-1;2-4-1;2-3-2;2-1-8;,1;1-2-1;1-1-2;1-1-8;2-4-1;2-2-2;,1;1-3-1;2-5-1;2-1-2;2-1-8;,1;1-4-1;2-4-1;2-2-2;,1;1-1-1;1-1-2;2-4-1;2-1-2;,2;1-2-1;1-1-2;2-3-1;2-1-8;,2;1-1-2;2-2-1;,1;1-2-1;1-1-2;1-1-8;2-3-1;2-1-2;,1;1-2-1;2-4-1;2-1-2;2-1-8;,8;1-1-1;2-2-1;2-1-2;,1;1-2-1;2-2-1;2-1-2;2-1-8;,1;1-2-1;2-3-1;,2;1-1-1;1-1-2;2-3-1;2-1-8;,2;1-1-1;1-1-2;2-2-1;2-1-8;,1;1-1-1;1-1-2;1-1-8;2-2-1;2-2-2;,1;1-3-1;1-1-2;2-2-1;2-1-2;2-2-8;2-1-9;,1;1-1-1;2-2-1;2-1-2;,2;1-1-1;1-1-8;1-1-9;2-4-1;,9;1-1-2;2-1-1;2-1-8;,8;1-1-1;1-1-2;2-3-1;2-1-2;2-1-9;,8;1-1-1;2-1-1;2-1-2;
+OC1CC(C)(C)N(C(C1)(C)C)O,8;1-1-1;2-2-1;,1;1-2-1;1-1-8;2-2-1;,1;1-2-1;2-3-1;2-1-8;2-1-31;,1;1-3-1;1-1-31;2-2-1;2-1-8;,1;1-1-1;2-2-1;2-1-31;,31;1-2-1;1-1-8;2-6-1;,8;1-1-31;2-2-1;
+Nc1cccc(c1)C(F)(F)F,19;1-1-3;2-2-3;,3;1-2-3;1-1-19;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-3-16;,3;1-2-3;2-1-1;2-2-3;2-1-19;,1;1-1-3;1-3-16;2-2-3;,16;1-1-1;2-1-3;2-2-16;
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+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,7;1-1-4;2-1-3;,4;1-1-3;1-1-7;2-2-3;,3;1-2-3;1-1-4;2-2-3;2-1-7;2-2-15;,3;1-2-3;1-1-15;2-2-3;2-2-4;,15;1-1-3;2-2-3;,3;1-2-3;1-1-15;2-2-3;2-1-4;2-1-15;,3;1-2-3;1-1-15;2-2-3;2-2-15;
+ClCC1(C(Cl)Cl)C2C(C(C1(C(Cl)Cl)C(C2Cl)Cl)Cl)Cl,15;1-1-1;2-1-1;,1;1-1-1;1-1-15;2-3-1;,1;1-4-1;2-5-1;2-3-15;,1;1-1-1;1-2-15;2-3-1;,15;1-1-1;2-1-1;2-1-15;,1;1-3-1;2-5-1;2-2-15;,1;1-2-1;1-1-15;2-3-1;2-1-15;,1;1-2-1;1-1-15;2-4-1;2-1-15;,1;1-4-1;2-5-1;2-4-15;,15;1-1-1;2-2-1;
+O/N=C/c1ccccn1,9;1-1-6;2-1-2;,6;1-1-2;1-1-9;2-1-3;,2;1-1-3;1-1-6;2-1-3;2-1-9;2-1-11;,3;1-1-2;1-1-3;1-1-11;2-2-3;2-1-6;,3;1-2-3;2-1-2;2-1-3;2-1-11;,3;1-2-3;2-2-3;,3;1-2-3;2-1-3;2-1-11;,3;1-1-3;1-1-11;2-2-3;,11;1-2-3;2-1-2;2-2-3;
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3N4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O,8;1-1-1;2-1-1;,1;1-1-1;1-1-8;2-1-1;2-1-8;,1;1-2-1;1-1-8;2-2-1;2-2-8;,8;1-2-1;2-3-1;2-1-8;,1;1-1-1;1-2-8;2-3-1;2-1-8;,1;1-2-1;1-1-8;2-2-1;2-1-2;,1;1-2-1;2-2-1;2-1-8;,1;1-2-1;2-3-1;2-1-2;,1;1-3-1;1-1-2;2-4-1;2-1-2;,2;1-2-1;1-1-2;2-5-1;,2;1-1-1;1-1-2;2-3-1;,1;1-1-1;1-1-2;2-2-1;2-1-2;,1;1-3-1;2-4-1;2-1-2;,1;1-3-1;2-5-1;2-1-2;,1;1-2-1;2-3-1;,1;1-2-1;2-4-1;,1;1-4-1;2-5-1;,1;1-3-1;2-6-1;,1;1-2-1;2-3-1;2-1-5;,1;1-2-1;1-1-5;2-5-1;,1;1-3-1;2-6-1;2-1-5;,1;1-3-1;2-3-1;2-1-5;,1;1-1-1;2-2-1;,5;1-3-1;2-5-1;,1;1-1-1;1-1-5;2-4-1;,1;1-3-1;2-1-1;2-1-5;,1;1-2-1;2-2-1;2-1-5;,1;1-1-1;2-3-1;,1;1-1-1;1-1-2;2-2-1;2-1-2;2-1-8;,1;1-1-1;2-2-1;2-1-2;,1;1-2-1;1-1-8;2-1-1;2-3-8;,1;1-2-1;1-1-8;2-3-1;2-2-8;,1;1-2-1;1-1-8;2-2-1;2-1-8;,1;1-1-1;2-1-1;2-1-8;,1;1-2-1;1-1-8;2-2-1;2-3-8;,8;1-1-1;2-2-1;
+O=C1OCC1(C)C,9;1-1-2;2-1-1;2-1-8;,2;1-1-1;1-1-8;1-1-9;2-4-1;,8;1-1-1;1-1-2;2-2-1;2-1-9;,1;1-1-1;1-1-8;2-2-1;2-2-2;,1;1-3-1;1-1-2;2-2-8;2-1-9;,1;1-1-1;2-2-1;2-1-2;
+CCC/C=C(/C=O)\CC,1;1-1-1;2-1-1;,1;1-2-1;2-1-2;,1;1-1-1;1-1-2;2-1-1;2-1-2;,2;1-1-1;1-1-2;2-2-1;2-1-2;,2;1-1-1;1-2-2;2-2-1;2-1-9;,2;1-1-2;1-1-9;2-1-1;2-1-2;,9;1-1-2;2-1-2;,1;1-1-1;1-1-2;2-2-2;,1;1-1-1;2-1-2;
+C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,1;1-1-1;2-1-1;2-1-28;,1;1-2-1;1-1-28;2-2-2;2-1-3;2-1-10;,28;1-1-1;1-2-2;2-2-1;2-2-9;2-1-10;2-1-28;,2;1-1-9;1-2-28;2-2-1;2-1-2;,9;1-1-2;2-2-28;,28;1-1-1;1-1-2;2-2-1;2-1-9;2-1-28;,1;1-2-1;1-1-28;2-2-1;2-1-2;,1;1-2-1;2-2-1;2-1-28;,1;1-2-1;2-2-1;,2;1-1-9;1-1-10;1-1-28;2-2-1;2-1-2;,9;1-1-2;2-1-10;2-1-28;,10;1-1-1;1-1-2;2-1-1;2-1-3;2-1-9;2-1-28;,1;1-1-1;1-1-3;1-1-10;2-1-1;2-1-2;2-2-3;2-1-28;,3;1-1-1;1-2-3;2-1-1;2-2-3;2-1-10;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-2-3;,15;1-1-3;2-2-3;
+COc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)OC,1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-6;,3;1-2-3;1-1-6;2-2-3;2-1-6;2-1-8;,3;1-2-3;2-2-3;2-1-6;2-1-8;,6;1-1-3;1-1-6;2-3-3;,3;1-2-3;1-1-6;2-3-3;2-1-6;2-1-8;,3;1-2-3;1-1-8;2-2-3;2-1-6;,8;1-1-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-3-3;2-4-3;2-1-6;,3;1-2-3;2-2-3;
+[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-],32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,3;1-2-3;1-1-19;2-3-3;2-1-9;2-1-32;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-3-3;2-6-3;,3;1-3-3;2-1-1;2-4-3;2-1-19;,3;1-1-1;1-2-3;2-2-1;2-3-3;,1;1-1-1;1-1-3;2-1-1;2-2-3;,1;1-2-1;2-1-1;2-1-3;
+OCCn1c(CO)ncc1[N+](=O)[O-],8;1-1-1;2-1-1;,1;1-1-1;1-1-8;2-1-11;,1;1-1-1;1-1-11;2-2-3;2-1-8;,11;1-1-1;1-2-3;2-2-1;2-1-3;2-1-11;2-1-19;,3;1-1-1;1-2-11;2-1-1;2-2-3;2-1-8;,1;1-1-3;1-1-8;2-2-11;,8;1-1-1;2-1-3;,11;1-2-3;2-1-1;2-1-3;2-1-11;,3;1-1-3;1-1-11;2-1-3;2-1-11;2-1-19;,3;1-1-3;1-1-11;1-1-19;2-1-1;2-1-3;2-1-9;2-1-11;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-1-3;2-1-11;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;
+O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O,9;1-1-6;2-1-19;,6;1-1-9;1-1-19;2-2-1;,19;1-2-1;1-1-6;2-2-1;2-1-2;2-1-9;,1;1-1-1;1-1-2;1-1-19;2-1-1;2-1-3;2-1-6;2-2-32;,2;1-1-1;1-2-32;2-1-1;2-1-19;,32;1-1-2;2-1-1;2-1-32;,1;1-1-1;1-1-3;2-1-2;2-2-3;2-1-19;,3;1-1-1;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,1;1-1-1;1-1-19;2-3-1;2-1-6;2-1-8;,1;1-3-1;1-1-8;2-2-1;2-1-8;2-1-19;,8;1-1-1;2-3-1;,1;1-2-1;2-3-1;2-1-8;,1;1-2-1;2-2-1;2-1-8;,1;1-2-1;1-1-8;2-2-1;2-1-8;,1;1-2-1;1-1-8;2-2-1;2-2-8;,1;1-2-1;1-1-8;2-3-1;2-2-8;,8;1-1-1;2-2-1;
+N1C2C1c1cccc3c1-c1c2cccc1C1C3N1,5;1-2-1;2-2-1;2-2-3;,1;1-1-1;1-1-3;1-1-5;2-1-1;2-3-3;2-1-5;,3;1-1-1;1-2-3;2-1-1;2-3-3;2-1-5;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-3-3;2-2-1;2-4-3;
+COc1c2N(C)[C@@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O,1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-8;2-1-19;,3;1-2-3;1-1-19;2-3-1;2-2-3;2-1-8;,19;1-2-1;1-1-3;2-1-1;2-2-3;2-1-28;,1;1-1-19;2-1-1;2-1-3;,1;1-1-1;1-1-19;1-1-28;2-3-1;2-1-2;2-2-3;2-1-8;,1;1-2-1;1-1-3;1-1-8;2-1-1;2-2-3;2-1-8;2-1-19;2-1-28;,3;1-1-1;1-2-3;2-2-1;2-2-3;2-1-8;2-1-19;,3;1-2-3;2-1-1;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-8;2-1-15;,15;1-1-3;2-2-3;,8;1-1-1;2-2-1;2-1-3;,1;1-2-1;1-1-8;2-1-1;2-1-2;2-1-3;2-1-8;2-1-10;2-1-28;,1;1-1-1;1-1-2;1-1-10;1-1-28;2-2-1;2-1-2;2-1-8;2-1-9;2-1-10;2-1-28;,28;1-2-1;1-1-2;2-3-1;2-1-2;2-1-9;2-1-10;2-1-19;,2;1-1-1;1-1-9;1-1-28;2-3-1;2-1-10;2-1-28;,9;1-1-2;2-1-1;2-1-28;,1;1-1-1;1-1-2;1-1-10;1-1-28;2-1-1;2-1-2;2-1-9;2-1-10;2-1-28;,1;1-1-1;2-1-2;2-1-10;2-1-28;,10;1-1-1;1-1-10;2-2-1;2-1-2;2-1-28;,28;1-2-1;1-1-2;2-2-1;2-1-2;2-1-9;2-1-10;,1;1-1-28;2-1-1;2-1-2;,8;1-1-1;2-2-1;
+OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,8;1-1-1;2-1-1;,1;1-1-1;1-1-8;2-1-8;,1;1-1-1;1-1-8;2-1-3;2-1-8;,8;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-3-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-4-3;2-1-11;,3;1-3-3;2-3-3;2-1-8;2-1-9;2-1-11;,3;1-2-3;1-1-9;2-1-2;2-2-3;2-1-11;,9;1-1-3;2-2-3;,3;1-1-2;1-1-3;1-1-11;2-1-3;2-1-9;2-1-11;2-2-32;,11;1-1-3;1-1-11;2-1-2;2-3-3;,11;1-2-3;1-1-11;2-5-3;,3;1-2-3;1-1-11;2-3-3;2-1-11;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-2-3;,15;1-1-3;2-2-3;,2;1-1-3;1-2-32;2-1-3;2-1-11;,32;1-1-2;2-1-3;2-1-32;
+C[C@]12CC[C@@H](C2(C)C)C[C@@]1(C)O,1;1-1-1;2-3-1;,1;1-4-1;2-6-1;2-1-8;,1;1-2-1;2-4-1;,1;1-2-1;2-3-1;,1;1-3-1;2-5-1;,1;1-4-1;2-5-1;,1;1-2-1;2-4-1;2-1-8;,1;1-3-1;1-1-8;2-4-1;,1;1-1-1;2-2-1;2-1-8;,8;1-1-1;2-3-1;
+CCCSC(=O)Cl,1;1-1-1;2-1-1;,1;1-2-1;2-1-10;,1;1-1-1;1-1-10;2-1-1;2-1-2;,10;1-1-1;1-1-2;2-1-1;2-1-9;2-1-15;,2;1-1-9;1-1-10;1-1-15;2-1-1;,9;1-1-2;2-1-10;2-1-15;,15;1-1-2;2-1-9;2-1-10;
+C=CC(=O)OCCCCCCOC(=O)C=C,2;1-1-2;2-1-2;,2;1-2-2;2-1-8;2-1-9;,2;1-1-2;1-1-8;1-1-9;2-1-1;2-1-2;,9;1-1-2;2-1-2;2-1-8;,8;1-1-1;1-1-2;2-1-1;2-1-2;2-1-9;,1;1-1-1;1-1-8;2-1-1;2-1-2;,1;1-2-1;2-1-1;2-1-8;,1;1-2-1;2-2-1;
+O=C(c1ccccc1)Nc1snc2c1cccc2,9;1-1-2;2-1-3;2-1-28;,2;1-1-3;1-1-9;1-1-28;2-3-3;,3;1-1-2;1-2-3;2-2-3;2-1-9;2-1-28;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,28;1-1-2;1-1-3;2-2-3;2-1-9;2-1-18;,3;1-1-3;1-1-18;1-1-28;2-1-2;2-2-3;2-1-11;,18;1-1-3;1-1-11;2-2-3;2-1-28;,11;1-1-3;1-1-18;2-3-3;,3;1-2-3;1-1-11;2-3-3;2-1-18;,3;1-3-3;2-2-3;2-1-11;2-1-18;2-1-28;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;2-1-11;
+CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C,1;1-1-8;2-1-1;,8;1-2-1;2-2-1;,1;1-2-1;1-1-8;2-2-1;2-1-2;2-1-8;,1;1-2-1;1-1-2;1-1-8;2-3-1;2-3-8;2-1-9;,1;1-3-1;1-1-8;2-1-1;2-1-2;2-1-8;,8;1-1-1;2-3-1;,1;1-1-1;2-2-1;2-1-8;,2;1-1-1;1-1-8;1-1-9;2-3-1;2-1-8;,9;1-1-2;2-1-1;2-1-8;,8;1-1-1;1-1-2;2-1-1;2-1-2;2-1-9;,1;1-1-2;1-1-8;2-1-1;2-2-2;,2;1-2-1;1-1-2;2-2-1;2-1-5;2-1-8;,2;1-1-1;1-1-2;2-2-1;2-1-5;,1;1-1-2;1-1-5;2-2-1;2-1-2;,5;1-3-1;2-2-1;2-2-2;,1;1-1-1;1-1-2;1-1-5;2-4-1;2-1-2;2-1-8;,1;1-2-1;1-1-8;2-1-1;2-2-2;2-1-5;,1;1-2-1;2-1-1;2-1-5;2-1-8;,1;1-1-1;1-1-5;2-3-1;,8;1-1-1;1-1-2;2-2-1;2-1-2;2-1-9;,2;1-1-2;1-1-8;1-1-9;2-2-1;2-1-2;,9;1-1-2;2-1-2;2-1-8;,2;1-1-1;1-2-2;2-1-1;2-1-8;2-1-9;,2;1-1-1;1-1-2;2-1-1;2-1-2;,1;1-1-2;2-1-2;,1;1-1-2;2-2-2;,8;1-1-1;2-2-1;2-1-2;,1;1-1-1;2-1-1;2-1-8;
+C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC,2;1-1-2;2-1-2;,2;1-2-2;2-1-8;2-1-9;,2;1-1-2;1-1-8;1-1-9;2-1-1;2-1-2;,9;1-1-2;2-1-2;2-1-8;,8;1-1-1;1-1-2;2-1-1;2-1-2;2-1-9;,1;1-1-1;1-1-8;2-3-1;2-1-2;,1;1-4-1;2-1-1;2-3-8;,1;1-2-1;2-3-1;,1;1-1-1;2-1-1;
+CCCC[C@H](COC(=O)C=C)CC,1;1-1-1;2-1-1;,1;1-2-1;2-1-1;,1;1-2-1;2-2-1;,1;1-2-1;2-3-1;,1;1-3-1;2-2-1;2-1-8;,1;1-1-1;1-1-8;2-2-1;2-1-2;,8;1-1-1;1-1-2;2-1-1;2-1-2;2-1-9;,2;1-1-2;1-1-8;1-1-9;2-1-1;2-1-2;,9;1-1-2;2-1-2;2-1-8;,2;1-2-2;2-1-8;2-1-9;,2;1-1-2;2-1-2;
+O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,8;1-1-1;2-1-1;2-1-2;,1;1-1-1;1-1-2;1-1-8;2-1-2;2-1-3;2-1-8;,2;1-1-1;1-1-2;2-1-1;2-1-3;2-1-8;,2;1-1-2;1-1-3;2-1-1;2-2-3;,3;1-1-2;1-2-3;2-1-1;2-1-2;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-1-2;2-2-3;2-1-8;,1;1-1-1;1-1-3;1-1-8;2-1-2;2-2-3;2-1-8;,8;1-1-1;2-1-1;2-1-3;,3;1-2-3;2-1-1;2-3-3;,3;1-3-3;2-5-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-3-3;2-4-3;,3;1-3-3;2-6-3;,3;1-2-3;2-1-2;2-3-3;
+CC(=O)NCc1onc(n1)c1ccc(o1)[N+](=O)[O-],1;1-1-2;2-1-9;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-1-1;,9;1-1-2;2-1-1;2-1-28;,28;1-1-1;1-1-2;2-1-1;2-1-3;2-1-9;,1;1-1-3;1-1-28;2-1-2;2-1-9;2-1-11;,3;1-1-1;1-1-9;1-1-11;2-1-3;2-1-11;2-1-28;,9;1-1-3;1-1-11;2-1-1;2-1-3;2-1-11;,11;1-1-3;1-1-9;2-2-3;2-1-11;,3;1-1-3;1-2-11;2-2-3;2-2-9;,11;1-2-3;2-1-1;2-1-3;2-1-9;2-1-11;,3;1-2-3;1-1-9;2-2-3;2-2-11;,3;1-2-3;2-2-3;2-1-9;,3;1-2-3;2-1-3;2-1-9;2-1-19;,3;1-1-3;1-1-9;1-1-19;2-2-3;2-1-9;2-1-32;,9;1-2-3;2-3-3;2-1-19;,19;1-1-3;1-1-9;1-1-32;2-1-3;2-1-9;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;
+[O-][N+](=O)c1ccc2c(c1)cn[nH]2,32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-3-3;2-1-11;,3;1-3-3;2-2-3;2-2-11;,3;1-2-3;2-3-3;2-1-19;,3;1-1-3;1-1-11;2-2-3;2-1-11;,11;1-1-3;1-1-11;2-2-3;,11;1-1-3;1-1-11;2-3-3;
+CC1(OC1)c1ccc(cc1)c1ccccc1,1;1-1-1;2-1-1;2-1-3;2-1-8;,1;1-2-1;1-1-3;1-1-8;2-1-1;2-2-3;2-1-8;,8;1-2-1;2-3-1;2-1-3;,1;1-1-1;1-1-8;2-2-1;2-1-3;2-1-8;,3;1-1-1;1-2-3;2-2-1;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-2-3;2-2-3;
+Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-3-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-1-1;2-4-3;,3;1-3-3;2-2-3;2-1-9;2-2-11;2-1-19;,3;1-1-3;1-1-11;1-1-19;2-2-3;2-1-11;,19;1-1-3;2-1-3;2-1-11;,11;1-1-3;1-1-11;2-1-1;2-2-3;2-1-19;,11;1-1-1;1-1-3;1-1-11;2-2-1;2-2-3;2-1-9;,3;1-1-3;1-1-9;1-1-11;2-1-1;2-2-3;2-1-11;,9;1-1-3;2-1-3;2-1-11;,1;1-2-1;1-1-11;2-1-3;2-1-11;,1;1-1-1;2-1-1;2-1-11;
+CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O,1;1-1-28;2-1-2;,28;1-1-1;1-1-2;2-1-3;2-1-9;,2;1-1-3;1-1-9;1-1-28;2-1-1;2-2-3;,9;1-1-2;2-1-3;2-1-28;,3;1-1-2;1-2-3;2-2-3;2-1-9;2-2-28;,3;1-2-3;2-2-2;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-2-32;,3;1-2-3;2-1-1;2-1-2;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-28;,3;1-2-3;1-1-28;2-1-1;2-2-2;2-2-3;,28;1-1-2;1-1-3;2-3-3;2-1-9;,2;1-1-3;1-1-9;1-1-28;2-2-3;2-1-11;,3;1-1-2;1-1-3;1-1-11;2-2-3;2-1-9;2-1-11;2-1-28;,3;1-2-3;2-1-2;2-2-11;2-1-14;,3;1-1-3;1-1-11;1-1-14;2-1-3;2-1-11;,11;1-1-3;1-1-11;2-3-3;2-1-14;,11;1-2-3;1-1-11;2-1-2;2-3-3;2-1-11;,3;1-1-3;1-2-11;2-3-3;2-1-11;2-1-15;,11;1-2-3;2-2-3;2-1-11;,3;1-1-3;1-1-11;2-2-3;,3;1-2-3;2-1-3;2-1-11;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-1-3;2-2-11;,15;1-1-3;2-2-3;,14;1-1-3;2-1-3;2-1-11;,1;1-1-3;2-2-3;,2;1-1-3;1-2-32;2-2-3;,32;1-1-2;2-1-3;2-1-32;
+O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C,9;1-1-2;2-1-3;,2;1-1-3;1-1-9;2-2-3;,3;1-1-2;1-2-3;2-3-3;2-1-8;2-1-9;,3;1-2-3;1-1-8;2-1-2;2-2-3;2-1-8;,8;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-8;,3;1-1-1;1-2-3;2-2-1;2-3-3;2-1-8;,3;1-3-3;2-1-1;2-4-3;,3;1-3-3;2-1-2;2-4-3;2-1-8;,3;1-2-3;1-1-8;2-4-3;,3;1-3-3;2-1-1;2-4-3;2-1-8;,3;1-1-1;1-2-3;2-3-3;,3;1-2-3;2-1-1;2-3-3;,1;1-1-3;2-2-3;,1;1-2-1;1-1-3;2-2-3;,1;1-1-1;2-1-1;2-1-3;
+CNc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,1;1-1-19;2-1-3;,19;1-1-1;1-1-3;2-2-3;,3;1-2-3;1-1-19;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-3-3;,19;1-2-3;2-4-3;,3;1-2-3;1-1-19;2-5-3;,3;1-3-3;2-3-3;2-1-11;2-1-19;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-4-3;,11;1-2-3;2-4-3;
+Cc1ccc(c(c1)N)C,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-1-1;2-2-3;,3;1-2-3;2-1-1;2-2-3;2-1-19;,19;1-1-3;2-2-3;
+ClC(C(=O)C)Cl,15;1-1-1;2-1-2;2-1-15;,1;1-1-2;1-2-15;2-1-1;2-1-9;,2;1-2-1;1-1-9;2-2-15;,9;1-1-2;2-2-1;,1;1-1-2;2-1-1;2-1-9;
+COc1ccccc1N=Nc1c(O)ccc2c1cccc2,1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-6;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-6;,3;1-2-3;1-1-6;2-2-3;2-1-6;2-1-8;,6;1-1-3;1-1-6;2-3-3;,3;1-2-3;1-1-6;2-3-3;2-1-6;2-1-8;,3;1-2-3;1-1-8;2-2-3;2-1-6;,8;1-1-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-3-3;2-4-3;2-1-6;
+OC(=O)C(CC(=O)c1ccccc1N)N,32;1-1-2;2-1-1;2-1-32;,2;1-1-1;1-2-32;2-1-1;2-1-5;,1;1-1-1;1-1-2;1-1-5;2-1-2;2-2-32;,1;1-1-1;1-1-2;2-1-2;2-1-3;2-1-5;2-1-9;,2;1-1-1;1-1-3;1-1-9;2-1-1;2-2-3;,9;1-1-2;2-1-1;2-1-3;,3;1-1-2;1-2-3;2-1-1;2-2-3;2-1-9;2-1-19;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-1-2;2-2-3;,19;1-1-3;2-2-3;,5;1-1-1;2-1-1;2-1-2;
+BrCC(CBr)Cl,14;1-1-1;2-1-1;,1;1-1-1;1-1-14;2-1-1;2-1-15;,1;1-2-1;1-1-15;2-2-14;,15;1-1-1;2-2-1;
+CC(=C)OC(=O)C,1;1-1-2;2-1-2;2-1-8;,2;1-1-1;1-1-2;1-1-8;2-1-2;,2;1-1-2;2-1-1;2-1-8;,8;1-2-2;2-2-1;2-1-2;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-1-2;,9;1-1-2;2-1-1;2-1-8;,1;1-1-2;2-1-8;2-1-9;
+O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,9;1-1-2;2-2-1;,2;1-2-1;1-1-9;2-4-1;2-2-15;,1;1-2-1;1-1-2;1-1-15;2-5-1;2-1-9;2-2-15;,15;1-1-1;2-2-1;2-1-2;,1;1-3-1;1-1-15;2-5-1;2-1-2;2-3-15;,1;1-3-1;1-1-15;2-5-1;2-4-15;,15;1-1-1;2-3-1;,1;1-2-1;1-2-15;2-4-1;2-2-15;,15;1-1-1;2-2-1;2-1-15;
+NC(=O)c1cccc(c1)[N+](=O)[O-],28;1-1-2;2-1-3;2-1-9;,2;1-1-3;1-1-9;1-1-28;2-2-3;,9;1-1-2;2-1-3;2-1-28;,3;1-1-2;1-2-3;2-2-3;2-1-9;2-1-28;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,3;1-2-3;2-1-2;2-2-3;2-1-19;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;
+Cc1cc(ccc1N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-6;,3;1-2-3;2-1-1;2-3-3;,3;1-3-3;2-4-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;2-1-6;,3;1-2-3;1-1-6;2-1-1;2-2-3;2-1-6;,6;1-1-3;1-1-6;2-3-3;,3;1-2-3;1-1-6;2-2-3;2-1-6;2-1-8;2-1-10;,3;1-2-3;1-1-8;2-3-3;2-1-6;,8;1-1-3;2-2-3;,3;1-3-3;2-4-3;2-2-8;,3;1-2-3;1-1-8;2-3-3;,3;1-2-3;2-2-3;2-1-8;2-1-10;,3;1-2-3;1-1-10;2-2-3;2-1-8;2-2-9;,3;1-2-3;2-3-3;2-1-10;,3;1-2-3;1-1-10;2-2-3;2-1-6;2-1-8;2-2-9;,10;1-1-3;1-1-8;1-2-9;2-2-3;,9;1-1-10;2-1-3;2-1-8;2-1-9;,8;1-1-10;2-1-3;2-2-9;
+Nc1ccccc1O,19;1-1-3;2-2-3;,3;1-2-3;1-1-19;2-2-3;2-1-8;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-2-3;2-1-19;,8;1-1-3;2-2-3;
+CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C,1;1-1-2;2-1-9;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-1-3;,9;1-1-2;2-1-1;2-1-28;,28;1-1-2;1-1-3;2-1-1;2-2-3;2-1-9;,3;1-2-3;1-1-28;2-2-2;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-1-2;1-2-3;2-1-2;2-3-3;2-1-9;2-1-28;,2;1-2-3;1-1-9;2-4-3;,9;1-1-2;2-2-3;,3;1-1-2;1-2-3;2-1-2;2-3-3;2-1-9;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;
+COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC.Cl,1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;2-1-8;,3;1-1-1;1-2-3;2-1-1;2-2-3;,1;1-1-1;1-1-3;2-3-3;2-1-5;,1;1-1-1;1-1-3;1-1-5;2-1-1;2-3-3;,5;1-2-1;2-2-1;2-1-3;,1;1-1-1;1-1-5;2-1-1;2-1-3;,1;1-1-1;1-1-3;2-2-3;2-1-5;,3;1-1-1;1-2-3;2-2-1;2-2-3;,3;1-1-1;1-2-3;2-2-1;2-2-3;2-1-5;,3;1-2-3;1-1-8;2-2-3;2-1-8;,8;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-2-8;,15;
+C[C@H](CN(C[C@H](O)C)N=O)O,1;1-1-1;2-1-1;2-1-8;,1;1-2-1;1-1-8;2-1-19;,1;1-1-1;1-1-19;2-2-1;2-1-6;2-1-8;,19;1-2-1;1-1-6;2-2-1;2-1-9;,8;1-1-1;2-2-1;,6;1-1-9;1-1-19;2-2-1;,9;1-1-6;2-1-19;
+Cc1ccc2c(c1)cccc2[N+](=O)[O-],1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;2-1-19;,3;1-3-3;2-4-3;,3;1-2-3;2-1-1;2-3-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-3-3;2-1-9;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;
+BrCc1ccccc1[N+](=O)[O-],14;1-1-1;2-1-3;,1;1-1-3;1-1-14;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-14;2-1-19;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-1-1;2-2-3;2-1-9;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;
+NC(=S)Nc1ccccc1,28;1-1-2;2-1-18;2-1-28;,2;1-1-18;1-2-28;2-1-3;,18;1-1-2;2-2-28;,28;1-1-2;1-1-3;2-2-3;2-1-18;2-1-28;,3;1-2-3;1-1-28;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-2-3;
+CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,1;1-1-1;2-1-1;,1;1-2-1;2-1-1;,1;1-2-1;2-2-1;,1;1-2-1;2-1-1;2-1-5;,1;1-1-1;1-1-5;2-3-1;,5;1-3-1;2-3-1;2-2-3;,1;1-1-1;1-1-3;1-1-5;2-2-1;2-3-3;2-1-5;,3;1-1-1;1-2-3;2-1-1;2-3-3;2-1-5;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-1-1;2-4-3;
+Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O,19;1-1-3;2-2-3;,3;1-2-3;1-1-19;2-1-2;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-3-3;2-1-19;,8;1-2-3;2-4-3;,3;1-2-3;1-1-8;2-3-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-2-8;,3;1-2-3;1-1-8;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-1-2;2-3-3;2-1-8;2-1-9;,3;1-1-2;1-2-3;2-1-2;2-3-3;2-1-9;2-1-19;,2;1-2-3;1-1-9;2-4-3;,9;1-1-2;2-2-3;,3;1-1-2;1-2-3;2-1-2;2-3-3;2-1-9;,3;1-2-3;2-1-2;2-2-3;,8;1-1-3;2-2-3;
+O=NN(C(=O)N)CCC(=O)O,9;1-1-6;2-1-28;,6;1-1-9;1-1-28;2-1-1;2-1-2;,28;1-1-1;1-1-2;1-1-6;2-1-1;2-2-9;2-1-28;,2;1-1-9;1-2-28;2-1-1;2-1-6;,9;1-1-2;2-2-28;,28;1-1-2;2-1-9;2-1-28;,1;1-1-1;1-1-28;2-2-2;2-1-6;,1;1-1-1;1-1-2;2-1-28;2-2-32;,2;1-1-1;1-2-32;2-1-1;,32;1-1-2;2-1-1;2-1-32;
+O=C1C(=O)c2c3c1cccc3ccc2,9;1-1-2;2-1-2;2-1-3;,2;1-1-2;1-1-3;1-1-9;2-3-3;2-1-9;,3;1-1-2;1-2-3;2-1-2;2-3-3;2-1-9;,3;1-3-3;2-2-2;2-4-3;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;
+N#Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],7;1-1-4;2-1-3;,4;1-1-3;1-1-7;2-2-3;,3;1-2-3;1-1-4;2-2-3;2-1-7;,3;1-2-3;2-2-3;2-1-4;,3;1-2-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-1-2;2-2-3;,2;1-1-2;1-1-3;2-3-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;
+N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)Cl,7;1-1-4;2-1-2;,4;1-1-2;1-1-7;2-1-2;2-1-3;,2;1-1-2;1-1-3;1-1-4;2-1-2;2-2-3;2-1-7;,2;1-2-2;2-1-2;2-1-3;2-1-4;,2;1-2-2;2-1-2;2-1-3;,2;1-1-2;1-1-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,3;1-1-2;1-2-3;2-1-2;2-2-3;2-1-4;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-2-3;,15;1-1-3;2-2-3;
+O[C@H]([C@H](C(=O)O)O)C(=O)O.[Na+].[Na+],8;1-1-1;2-1-1;2-1-2;,1;1-1-1;1-1-2;1-1-8;2-1-2;2-1-8;2-2-32;,2;1-1-1;1-2-32;2-1-1;2-1-8;,32;1-1-2;2-1-1;2-1-32;,21;
+ClCCN([P@]1(=O)NCCCO1)CCCl,15;1-1-1;2-1-1;,1;1-1-1;1-1-15;2-1-5;,1;1-1-1;1-1-5;2-1-1;2-1-12;2-1-15;,5;1-2-1;1-1-12;2-2-1;2-1-5;2-1-8;2-1-9;,12;1-2-5;1-1-8;1-1-9;2-4-1;,9;1-1-12;2-2-5;2-1-8;,5;1-1-1;1-1-12;2-1-1;2-1-5;2-1-8;2-1-9;,1;1-1-1;1-1-5;2-1-1;2-1-12;,1;1-2-1;2-1-5;2-1-8;,1;1-1-1;1-1-8;2-1-1;2-1-12;,8;1-1-1;1-1-12;2-1-1;2-2-5;2-1-9;
+C[C@@H]1CC[C@H](C(=O)C1)C(C)C,1;1-1-1;2-2-1;,1;1-3-1;2-1-1;2-1-2;,1;1-2-1;2-3-1;,1;1-2-1;2-2-1;2-1-2;,1;1-2-1;1-1-2;2-4-1;2-1-9;,2;1-2-1;1-1-9;2-3-1;,9;1-1-2;2-2-1;,1;1-1-1;1-1-2;2-3-1;2-1-9;
+CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C,1;1-1-2;2-1-9;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-1-3;,9;1-1-2;2-1-1;2-1-28;,28;1-1-2;1-1-3;2-1-1;2-2-3;2-1-9;,3;1-2-3;1-1-28;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;
+On1nnc2c1cccc2.O,8;1-1-11;2-1-3;2-1-11;,11;1-1-3;1-1-8;1-1-11;2-2-3;2-1-11;,11;1-2-11;2-2-3;2-1-8;,11;1-1-3;1-1-11;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-2-3;2-2-11;,3;1-2-3;1-1-11;2-2-3;2-1-8;2-2-11;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;2-2-3;,8;
+OCC1OC(CC1O)n1c(O)nc2c1nc(N)nc2O,8;1-1-1;2-1-1;,1;1-1-1;1-1-8;2-1-1;2-1-8;,1;1-2-1;1-1-8;2-2-1;2-2-8;,8;1-2-1;2-3-1;2-1-11;,1;1-1-1;1-1-8;1-1-11;2-2-1;2-2-3;,1;1-2-1;2-1-1;2-2-8;2-1-11;,1;1-2-1;1-1-8;2-2-1;2-1-8;,8;1-1-1;2-2-1;,11;1-1-1;1-2-3;2-1-1;2-1-3;2-2-8;2-2-11;,3;1-1-8;1-2-11;2-1-1;2-2-3;,8;1-1-3;2-2-11;,11;1-2-3;2-2-3;2-1-8;2-1-11;,3;1-2-3;1-1-11;2-1-3;2-1-8;2-3-11;,3;1-1-3;1-2-11;2-1-1;2-3-3;2-1-11;,11;1-2-3;2-1-3;2-2-11;2-1-19;,3;1-2-11;1-1-19;2-2-3;,19;1-1-3;2-2-11;,11;1-2-3;2-1-3;2-1-8;2-1-11;2-1-19;,3;1-1-3;1-1-8;1-1-11;2-2-3;2-1-11;,8;1-1-3;2-1-3;2-1-11;
+CCc1ccccc1O,1;1-1-1;2-1-3;,1;1-1-1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-2-3;,8;1-1-3;2-2-3;
+NN1C(=O)c2c(C1=O)cccc2,5;1-1-28;2-2-2;,28;1-2-2;1-1-5;2-2-3;2-2-9;,2;1-1-3;1-1-9;1-1-28;2-1-2;2-2-3;2-1-5;,9;1-1-2;2-1-3;2-1-28;,3;1-1-2;1-2-3;2-1-2;2-2-3;2-1-9;2-1-28;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;
+Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-6;,3;1-2-3;1-1-6;2-1-1;2-1-2;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-1-2;2-2-3;2-1-6;,3;1-2-3;2-2-1;2-2-3;,1;1-1-1;1-1-2;1-1-3;2-1-1;2-3-3;2-1-6;2-1-19;,2;1-1-1;1-1-6;1-1-19;2-2-1;2-3-3;,6;1-1-2;1-1-3;2-1-1;2-2-3;2-1-19;,19;1-1-1;1-1-2;1-1-3;2-1-1;2-2-3;2-1-6;,1;1-1-19;2-1-2;2-1-3;,3;1-2-3;1-1-19;2-2-1;2-1-2;2-2-3;,3;1-1-1;1-2-3;2-2-1;2-2-3;2-1-19;,1;1-2-1;1-1-3;2-1-2;2-3-3;,1;1-1-1;2-1-1;2-1-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-19;
+[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1,32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-2-3;,8;1-1-1;1-1-3;2-1-1;2-2-3;2-1-8;,1;1-1-1;1-2-8;2-1-1;2-1-3;2-1-8;,8;1-2-1;2-2-1;2-1-8;,1;1-1-1;1-1-8;2-1-1;2-2-8;
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(C=O)c(=O)[nH]c1=O,8;1-1-1;2-1-1;,1;1-1-1;1-1-8;2-1-1;2-1-8;,1;1-2-1;1-1-8;2-2-1;2-2-8;,8;1-2-1;2-3-1;2-1-11;,1;1-1-1;1-1-8;1-1-11;2-2-1;2-2-3;,1;1-2-1;2-1-1;2-2-8;2-1-11;,1;1-2-1;1-1-8;2-2-1;2-1-8;,8;1-1-1;2-2-1;,11;1-1-1;1-2-3;2-1-1;2-1-3;2-1-8;2-1-9;2-1-11;,3;1-1-3;1-1-11;2-1-1;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-2-9;2-2-11;,2;1-1-3;1-1-9;2-2-3;,9;1-1-2;2-1-3;,3;1-1-3;1-1-9;1-1-11;2-1-2;2-2-3;,9;1-1-3;2-1-3;2-1-11;,11;1-2-3;2-1-3;2-2-9;2-1-11;,3;1-1-9;1-2-11;2-1-1;2-2-3;,9;1-1-3;2-2-11;
+CC(c1ccc(cc1)NC(=O)N)C,1;1-1-1;2-1-1;2-1-3;,1;1-2-1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-1;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;1-1-28;2-1-2;2-2-3;,28;1-1-2;1-1-3;2-2-3;2-1-9;2-1-28;,2;1-1-9;1-2-28;2-1-3;,9;1-1-2;2-2-28;,28;1-1-2;2-1-9;2-1-28;
+CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C,1;1-1-2;2-1-9;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-1-3;,9;1-1-2;2-1-1;2-1-28;,28;1-1-2;1-1-3;2-1-1;2-2-3;2-1-9;,3;1-2-3;1-1-28;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-2-3;2-1-30;,3;1-2-3;1-1-30;2-3-3;2-2-9;,30;1-2-3;1-2-9;2-4-3;,9;1-1-30;2-2-3;2-1-9;
+[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3,32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,3;1-2-3;1-1-19;2-3-3;2-1-9;2-1-32;,3;1-2-3;2-3-3;2-1-19;,3;1-3-3;2-4-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-3-3;2-6-3;,3;1-3-3;2-4-3;2-1-19;
+CC/C=C/CC/C=C/C=O,1;1-1-1;2-1-2;,1;1-1-1;1-1-2;2-1-2;,2;1-1-1;1-1-2;2-2-1;,1;1-1-1;1-1-2;2-2-2;,2;1-1-1;1-1-2;2-1-1;2-1-2;,2;1-2-2;2-1-1;2-1-9;,2;1-1-2;1-1-9;2-1-2;,9;1-1-2;2-1-2;
+N1CC1,5;1-2-1;2-2-1;,1;1-1-1;1-1-5;2-1-1;2-1-5;
+OC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,32;1-1-2;2-1-1;2-1-32;,2;1-1-1;1-2-32;2-1-1;2-2-16;,1;1-1-1;1-1-2;1-2-16;2-1-1;2-1-15;2-1-16;2-2-32;,1;1-2-1;1-1-15;1-1-16;2-1-1;2-1-2;2-4-16;,1;1-2-1;1-2-16;2-2-1;2-2-15;2-2-16;,1;1-2-1;1-1-15;1-1-16;2-1-1;2-1-15;2-4-16;,1;1-1-1;1-1-15;1-2-16;2-1-1;2-1-15;2-1-16;,15;1-1-1;2-1-1;2-2-16;,16;1-1-1;2-1-1;2-1-15;2-1-16;,15;1-1-1;2-2-1;2-1-16;,16;1-1-1;2-2-1;2-1-15;,16;1-1-1;2-2-1;2-1-16;,16;1-1-1;2-1-1;2-1-2;2-1-16;
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+BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3,14;1-1-1;2-1-3;,1;1-1-3;1-1-14;2-2-3;,3;1-1-1;1-2-3;2-3-3;2-1-14;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-5-3;,3;1-3-3;2-6-3;,3;1-3-3;2-1-1;2-4-3;,3;1-2-3;2-2-3;
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+O1CCOCCOc2c(OCCOCC1)cccc2,8;1-2-1;2-2-1;,1;1-1-1;1-1-8;2-1-1;2-1-8;,1;1-1-1;1-1-8;2-1-3;2-1-8;,8;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-8;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;
+[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,3;1-2-3;2-2-3;2-1-19;
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+c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-5-3;,3;1-3-3;2-4-3;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-4-3;,3;1-3-3;2-4-3;2-1-11;,3;1-2-3;2-4-3;,11;1-2-3;2-4-3;
+[O-][N+](=O)c1ccc(s1)NC(=O)NCCCl,32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-1-3;2-1-18;,9;1-1-19;2-1-3;2-1-32;,3;1-1-3;1-1-18;1-1-19;2-2-3;2-1-9;2-1-32;,3;1-2-3;2-1-3;2-1-18;2-1-19;,3;1-2-3;2-1-3;2-1-18;2-1-28;,3;1-1-3;1-1-18;1-1-28;2-1-2;2-2-3;,18;1-2-3;2-2-3;2-1-19;2-1-28;,28;1-1-2;1-1-3;2-1-3;2-1-9;2-1-18;2-1-28;,2;1-1-9;1-2-28;2-1-1;2-1-3;,9;1-1-2;2-2-28;,28;1-1-1;1-1-2;2-1-1;2-1-9;2-1-28;,1;1-1-1;1-1-28;2-1-2;2-1-15;,1;1-1-1;1-1-15;2-1-28;,15;1-1-1;2-1-1;
+CCCCOC(=O)/C=C\C(=O)OCCCC,1;1-1-1;2-1-1;,1;1-2-1;2-1-1;,1;1-2-1;2-1-1;2-1-8;,1;1-1-1;1-1-8;2-1-1;2-1-2;,8;1-1-1;1-1-2;2-1-1;2-1-2;2-1-9;,2;1-1-2;1-1-8;1-1-9;2-1-1;2-1-2;,9;1-1-2;2-1-2;2-1-8;,2;1-2-2;2-1-2;2-1-8;2-1-9;
+C=CC=C,2;1-1-2;2-1-2;,2;1-2-2;2-1-2;
+OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,32;1-1-2;2-1-3;2-1-32;,2;1-1-3;1-2-32;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-2-15;2-2-32;,3;1-2-3;1-1-15;2-1-2;2-2-3;2-1-15;,15;1-1-3;2-2-3;
+N#CCc1cn(c2c1cccc2)N=O,7;1-1-4;2-1-1;,4;1-1-1;1-1-7;2-1-3;,1;1-1-3;1-1-4;2-2-3;2-1-7;,3;1-1-1;1-2-3;2-2-3;2-1-4;2-1-11;,3;1-1-3;1-1-11;2-1-1;2-2-3;2-1-6;,11;1-2-3;1-1-6;2-3-3;2-1-9;,3;1-2-3;1-1-11;2-4-3;2-1-6;,3;1-3-3;2-1-1;2-3-3;2-1-11;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-11;,6;1-1-9;1-1-11;2-2-3;,9;1-1-6;2-1-11;
+Br/C(=C\c1ccccc1)/[N+](=O)[O-],14;1-1-2;2-1-2;2-1-19;,2;1-1-2;1-1-14;1-1-19;2-1-3;2-1-9;2-1-32;,2;1-1-2;1-1-3;2-2-3;2-1-14;2-1-19;,3;1-1-2;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,19;1-1-2;1-1-9;1-1-32;2-1-2;2-1-14;,9;1-1-19;2-1-2;2-1-32;,32;1-1-19;2-1-2;2-1-9;
+COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-1-3;2-1-11;,3;1-1-3;1-1-8;1-1-11;2-1-1;2-2-3;,11;1-2-3;2-1-3;2-1-8;2-1-11;2-1-28;,3;1-2-11;1-1-28;2-1-2;2-2-3;,3;1-1-3;1-1-8;1-1-11;2-2-3;,3;1-2-3;2-2-8;2-2-11;,8;1-1-3;2-1-3;2-1-11;,28;1-1-2;1-1-3;2-1-9;2-2-11;2-1-28;,2;1-1-9;1-2-28;2-1-3;2-1-30;,9;1-1-2;2-2-28;,28;1-1-2;1-1-30;2-1-3;2-3-9;2-1-28;,30;1-1-3;1-2-9;1-1-28;2-1-2;2-1-3;2-1-11;,9;1-1-30;2-1-3;2-1-9;2-1-28;,3;1-1-3;1-1-11;1-1-30;2-1-2;2-2-3;2-2-9;2-1-28;,11;1-2-3;2-2-3;2-1-30;,3;1-1-3;1-1-11;2-2-3;,3;1-2-3;2-1-3;2-1-11;,3;1-2-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-1-3;2-1-9;2-1-11;2-1-28;2-1-30;,2;1-1-3;1-1-9;1-1-28;2-2-1;2-2-3;,9;1-1-2;2-1-3;2-1-28;,28;1-2-1;1-1-2;2-1-3;2-1-9;,1;1-1-28;2-1-1;2-1-2;
+C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C,1;1-1-6;2-1-1;2-1-2;,6;1-2-1;1-1-2;2-2-2;,2;1-2-2;1-1-6;2-2-1;2-2-2;,2;1-2-2;2-2-2;2-1-6;,2;1-2-2;2-3-2;,2;1-3-2;2-2-2;2-2-3;,2;1-1-2;1-2-3;2-2-2;2-4-3;,3;1-1-2;1-2-3;2-1-2;2-3-3;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-1;2-2-3;,19;1-2-1;1-1-3;2-2-3;,1;1-1-19;2-1-1;2-1-3;,3;1-2-3;2-2-3;
+C[C@@H]1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,1;1-1-1;2-1-1;2-1-5;,1;1-2-1;1-1-5;2-1-1;2-1-19;,5;1-2-1;2-3-1;,1;1-1-1;1-1-5;2-1-1;2-1-19;,1;1-1-1;1-1-19;2-1-1;2-1-3;2-1-5;,19;1-2-1;1-1-3;2-2-1;2-2-3;,1;1-1-1;1-1-19;2-2-1;2-1-3;2-1-5;,3;1-2-3;1-1-19;2-2-1;2-2-3;2-1-16;,3;1-2-3;2-2-3;2-1-11;2-1-19;,3;1-2-3;1-1-11;2-1-1;2-4-3;,3;1-3-3;2-1-1;2-3-3;2-1-9;2-1-11;,3;1-1-1;1-2-3;2-3-3;2-1-16;,3;1-2-3;1-1-16;2-1-1;2-2-3;2-1-19;,16;1-1-3;2-2-3;,1;1-1-3;2-2-3;,3;1-2-3;1-1-9;2-1-2;2-3-3;,9;1-1-3;2-2-3;,3;1-1-2;1-2-3;2-1-3;2-1-9;2-1-11;2-2-32;,3;1-1-3;1-1-11;2-1-1;2-1-2;2-2-3;,11;1-1-1;1-2-3;2-2-1;2-3-3;,1;1-2-1;1-1-11;2-2-1;2-2-3;,1;1-2-1;2-2-1;2-1-11;,2;1-1-3;1-2-32;2-2-3;,32;1-1-2;2-1-3;2-1-32;
+COC(=O)CC(=O)C,1;1-1-8;2-1-2;,8;1-1-1;1-1-2;2-1-1;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-1-1;2-1-2;,9;1-1-2;2-1-1;2-1-8;,1;1-2-2;2-1-1;2-1-8;2-2-9;,2;1-2-1;1-1-9;2-1-2;,9;1-1-2;2-2-1;,1;1-1-2;2-1-1;2-1-9;
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+CCOC(=O)[C@@H](C[C@](C(=O)O)(C[C@H](C(=O)OCC)C[C@@](C(=O)O)(CC)C)C)C[C@](C(=O)O)(C[C@@H](C(=O)OCC)C)C,1;1-1-1;2-1-8;,1;1-1-1;1-1-8;2-1-2;,8;1-1-1;1-1-2;2-2-1;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-3-1;,9;1-1-2;2-1-1;2-1-8;,1;1-2-1;1-1-2;2-2-1;2-1-8;2-1-9;,1;1-2-1;2-3-1;2-2-2;,1;1-3-1;1-1-2;2-2-1;2-2-32;,2;1-1-1;1-2-32;2-3-1;,32;1-1-2;2-1-1;2-1-32;,1;1-2-1;2-2-1;2-1-2;,1;1-1-1;2-1-1;,1;1-1-1;2-2-1;2-1-2;,1;1-2-1;1-1-2;2-1-1;2-1-8;2-1-9;,1;1-1-1;2-1-1;2-1-2;
+CC(c1cccc(c1O)C(C)(C)C)(C)C,1;1-1-1;2-2-1;2-1-3;,1;1-3-1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-3-1;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;1-1-8;2-2-1;2-2-3;,8;1-1-3;2-2-3;
+Cc1c2ccccc2c(c2c1cccc2)[C@@H]1CO1,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-4-3;,3;1-3-3;2-1-1;2-4-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-4-3;2-1-8;,1;1-1-1;1-1-3;1-1-8;2-1-1;2-2-3;2-1-8;,1;1-1-1;1-1-8;2-1-1;2-1-3;2-1-8;,8;1-2-1;2-2-1;2-1-3;
+O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,9;1-1-2;2-2-1;,2;1-2-1;1-1-9;2-2-1;,1;1-1-1;1-1-2;2-2-1;2-1-9;,1;1-2-1;2-1-1;2-1-2;2-1-28;,1;1-2-1;1-1-28;2-2-1;2-1-2;,28;1-1-1;1-1-2;2-2-1;2-1-9;2-1-28;,2;1-1-9;1-2-28;2-2-1;2-1-2;,9;1-1-2;2-2-28;,28;1-1-1;1-2-2;2-2-1;2-2-9;2-1-10;2-1-28;,2;1-1-9;1-1-10;1-1-28;2-2-1;2-1-2;,9;1-1-2;2-1-10;2-1-28;,10;1-1-1;1-1-2;2-1-1;2-1-3;2-1-9;2-1-28;,1;1-1-1;1-1-3;1-1-10;2-1-1;2-1-2;2-2-3;2-1-28;,1;1-2-1;1-1-28;2-2-2;2-1-3;2-1-10;,1;1-1-1;2-1-1;2-1-28;,3;1-1-1;1-2-3;2-1-1;2-2-3;2-1-10;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-2-3;,15;1-1-3;2-2-3;
+CN[C@H](Cc1ccccc1)C,1;1-1-5;2-1-1;,5;1-2-1;2-2-1;,1;1-2-1;1-1-5;2-1-1;2-1-3;,1;1-1-1;1-1-3;2-1-1;2-2-3;2-1-5;,3;1-1-1;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,1;1-1-1;2-1-1;2-1-5;
+OC(COc1ccccc1C1CCCC1)CNC(C)(C)C,8;1-1-1;2-2-1;,1;1-2-1;1-1-8;2-1-5;2-1-8;,1;1-1-1;1-1-8;2-1-1;2-1-3;2-1-8;,8;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-8;2-2-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-1;2-2-3;2-1-8;,1;1-2-1;1-1-3;2-2-1;2-2-3;,1;1-2-1;2-2-1;2-1-3;,1;1-2-1;2-2-1;,1;1-1-1;1-1-5;2-2-1;2-1-8;,5;1-2-1;2-4-1;,1;1-3-1;1-1-5;2-1-1;,1;1-1-1;2-2-1;2-1-5;
+Oc1ccc(cc1)Nc1ccc2c(c1)cccc2,8;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-3-3;,19;1-2-3;2-4-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-2-3;2-3-3;2-1-19;,3;1-2-3;2-2-3;
+Clc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,15;1-1-3;2-2-3;,3;1-2-3;1-1-15;2-2-3;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-1-6;,2;1-1-3;1-1-6;2-2-3;2-1-11;,6;1-1-2;1-1-11;2-2-3;2-1-11;,11;1-1-3;1-1-6;1-1-11;2-1-2;2-1-3;2-1-8;2-1-11;,11;1-2-11;2-2-3;2-1-6;,11;1-1-3;1-1-11;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-3-3;2-2-11;,3;1-2-3;1-1-11;2-2-3;2-1-8;2-2-11;,3;1-1-3;1-1-8;1-1-11;2-1-3;2-1-6;2-2-11;,8;1-1-3;2-1-3;2-1-11;,11;1-2-3;2-4-3;,3;1-2-3;1-1-11;2-4-3;,3;1-3-3;2-3-3;2-2-11;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-11;
+CC(S)C,1;1-1-1;2-1-1;2-1-10;,1;1-2-1;1-1-10;,10;1-1-1;2-2-1;
+Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3,15;1-1-2;2-1-2;,2;1-1-2;1-1-15;2-1-1;,2;1-1-1;1-1-2;2-1-15;2-1-31;,1;1-1-2;1-1-31;2-3-1;2-1-2;,31;1-4-1;2-1-2;2-3-5;,1;1-1-5;1-1-31;2-5-1;,5;1-3-1;2-2-5;2-1-31;,1;1-2-5;2-4-1;
+c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,3;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-3-3;2-1-8;,1;1-1-1;1-1-3;1-1-8;2-1-1;2-3-3;2-1-8;,8;1-2-1;2-2-1;2-2-3;,3;1-3-3;2-2-1;2-4-3;,3;1-3-3;2-5-3;,3;1-2-3;2-3-3;,3;1-2-3;2-4-3;,3;1-3-3;2-4-3;,3;1-2-3;2-1-1;2-3-3;
+Clc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,15;1-1-3;2-2-3;,3;1-2-3;1-1-15;2-2-3;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-1-6;,2;1-1-3;1-1-6;2-2-3;2-1-11;,6;1-1-2;1-1-11;2-2-3;2-1-11;,11;1-1-3;1-1-6;1-1-11;2-1-2;2-1-3;2-1-9;2-1-11;,11;1-2-11;2-2-3;2-1-6;,11;1-1-3;1-1-11;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-3-3;2-2-11;,3;1-2-3;1-1-11;2-2-3;2-1-9;2-2-11;,3;1-1-3;1-1-9;1-1-11;2-1-3;2-1-6;2-2-11;,9;1-1-3;2-1-3;2-1-11;,11;1-2-3;2-4-3;,3;1-2-3;1-1-11;2-4-3;,3;1-3-3;2-3-3;2-2-11;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-11;
+CC(=O)Nc1ccc(cc1)C(=O)[C@@H]1O[C@H]1c1ccccc1,1;1-1-2;2-1-9;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-1-3;,9;1-1-2;2-1-1;2-1-28;,28;1-1-2;1-1-3;2-1-1;2-2-3;2-1-9;,3;1-2-3;1-1-28;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-1-1;2-2-3;2-1-9;,2;1-1-1;1-1-3;1-1-9;2-1-1;2-2-3;2-1-8;,9;1-1-2;2-1-1;2-1-3;,1;1-1-1;1-1-2;1-1-8;2-1-1;2-2-3;2-1-8;2-1-9;,8;1-2-1;2-2-1;2-1-2;2-1-3;,1;1-1-1;1-1-3;1-1-8;2-1-1;2-1-2;2-2-3;2-1-8;,3;1-1-1;1-2-3;2-1-1;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;
+CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C,1;1-1-1;2-1-8;,1;1-1-1;1-1-8;2-1-2;,8;1-1-1;1-1-2;2-2-1;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-1-1;2-1-8;,9;1-1-2;2-1-1;2-1-8;,1;1-1-2;1-1-8;2-1-3;2-1-8;2-1-9;,8;1-1-1;1-1-3;2-1-2;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-15;,3;1-2-3;2-3-3;2-1-8;,3;1-3-3;2-3-3;2-1-11;2-1-16;,3;1-2-3;1-1-16;2-3-3;,3;1-2-3;2-2-3;2-1-15;2-1-16;,3;1-2-3;1-1-15;2-2-3;2-1-8;,15;1-1-3;2-2-3;,16;1-1-3;2-2-3;,3;1-2-3;1-1-11;2-3-3;2-1-11;2-1-15;,11;1-1-3;1-1-11;2-1-1;2-3-3;,11;1-1-1;1-1-3;1-1-11;2-2-3;2-1-8;,3;1-1-3;1-1-8;1-1-11;2-2-1;2-1-3;2-1-11;2-1-15;,3;1-2-3;1-1-15;2-1-3;2-1-8;2-2-11;,8;1-1-1;1-1-3;2-1-3;2-1-11;2-2-16;,1;1-1-8;1-2-16;2-1-3;,16;1-1-1;2-1-8;2-1-16;,1;1-1-11;2-1-3;2-1-11;
+CBr,1;1-1-14;,14;1-1-1;
+Nc1ccc(cc1)/C=C/c1ccc(cc1)N,19;1-1-3;2-2-3;,3;1-2-3;1-1-19;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-1-2;2-2-3;,2;1-1-2;1-1-3;2-3-3;
+COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC,1;1-1-8;2-1-1;,8;1-2-1;2-1-1;,1;1-1-1;1-1-8;2-1-1;2-1-19;,1;1-1-1;1-1-19;2-1-1;2-1-3;2-1-8;,19;1-2-1;1-1-3;2-2-1;2-2-3;,3;1-2-3;1-1-19;2-2-1;2-2-3;2-1-8;,3;1-2-3;2-2-3;2-1-19;2-1-28;,3;1-2-3;1-1-28;2-1-2;2-2-3;2-1-11;,28;1-1-2;1-1-3;2-1-1;2-2-3;2-1-9;,2;1-1-1;1-1-9;1-1-28;2-1-3;,9;1-1-2;2-1-1;2-1-28;,1;1-1-2;2-1-9;2-1-28;,3;1-2-3;1-1-11;2-2-3;2-2-11;2-1-28;,3;1-2-3;2-2-3;2-1-8;2-1-11;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-19;,8;1-1-1;1-1-3;2-2-3;,1;1-1-8;2-1-3;,11;1-1-3;1-2-11;2-4-3;,11;1-1-3;1-1-11;2-3-3;2-1-11;,3;1-2-3;1-1-11;2-2-3;2-2-11;2-1-15;,3;1-2-3;1-1-11;2-2-3;2-2-11;2-1-14;,3;1-2-3;1-1-14;2-2-3;2-1-11;,14;1-1-3;2-2-3;,3;1-2-3;2-2-3;2-1-14;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-2-3;2-1-11;2-1-19;,15;1-1-3;2-2-3;,19;1-1-3;2-2-3;
+CCCCN(CCCC(=O)O)N=O,1;1-1-1;2-1-1;,1;1-2-1;2-1-1;,1;1-2-1;2-1-1;2-1-19;,1;1-1-1;1-1-19;2-2-1;2-1-6;,19;1-2-1;1-1-6;2-2-1;2-1-9;,1;1-2-1;2-1-2;2-1-19;,1;1-1-1;1-1-2;2-1-1;2-2-32;,2;1-1-1;1-2-32;2-1-1;,32;1-1-2;2-1-1;2-1-32;,6;1-1-9;1-1-19;2-2-1;,9;1-1-6;2-1-19;
+Cc1ccc(cc1)S(=O)(=O)O.CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-10;,3;1-2-3;1-1-10;2-2-3;2-1-8;2-2-9;,10;1-1-3;1-1-8;1-2-9;2-2-3;,9;1-1-10;2-1-3;2-1-8;2-1-9;,8;1-1-10;2-1-3;2-2-9;,1;1-1-1;2-1-8;,1;1-1-1;1-1-8;2-1-1;,8;1-2-1;2-2-1;,1;1-1-1;1-1-8;2-2-1;2-1-8;,1;1-2-1;1-1-8;2-2-8;,1;1-1-1;1-1-8;2-1-1;2-1-3;2-1-8;,8;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;1-1-28;2-1-2;2-2-3;,28;1-1-2;1-1-3;2-1-1;2-2-3;2-1-9;,2;1-1-1;1-1-9;1-1-28;2-1-1;2-1-3;,9;1-1-2;2-1-1;2-1-28;,1;1-1-1;1-1-2;2-1-9;2-1-10;2-1-28;,1;1-1-1;1-1-10;2-2-1;2-1-2;,10;1-3-1;2-1-1;,1;1-1-10;2-2-1;,8;1-1-1;2-2-1;
+C[C@]1(OC1)c1ccccc1,1;1-1-1;2-1-1;2-1-3;2-1-8;,1;1-2-1;1-1-3;1-1-8;2-1-1;2-2-3;2-1-8;,8;1-2-1;2-3-1;2-1-3;,1;1-1-1;1-1-8;2-2-1;2-1-3;2-1-8;,3;1-1-1;1-2-3;2-2-1;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;
+C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,2;1-1-2;2-1-1;,2;1-1-1;1-1-2;2-2-1;2-1-3;,1;1-2-1;1-1-2;1-1-3;2-1-2;2-2-3;,3;1-1-1;1-2-3;2-2-1;2-1-2;2-1-3;2-2-9;,3;1-2-3;2-1-1;2-3-3;,3;1-3-3;2-3-3;2-1-9;,3;1-1-1;1-2-3;2-1-1;2-2-3;2-1-8;,1;1-1-1;1-1-3;2-1-1;2-2-3;2-1-8;,1;1-2-1;1-1-8;2-2-1;2-2-3;2-1-8;,8;1-1-1;1-1-3;2-2-1;2-2-3;,3;1-2-3;1-1-8;2-2-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;2-1-9;,3;1-2-3;1-1-9;2-4-3;,9;1-2-3;2-3-3;2-1-9;,3;1-1-3;1-2-9;2-1-1;2-2-3;,9;1-1-3;2-1-3;2-1-9;,1;1-3-1;1-1-8;2-1-1;2-1-2;2-1-8;,8;1-1-1;1-1-2;2-4-1;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-1-1;,9;1-1-2;2-1-1;2-1-8;,1;1-1-2;2-1-8;2-1-9;,1;1-1-1;2-2-1;2-1-8;,1;1-1-1;2-1-1;2-1-2;2-1-3;
+O=NN1CCOC(C1)O,9;1-1-6;2-1-19;,6;1-1-9;1-1-19;2-2-1;,19;1-2-1;1-1-6;2-2-1;2-1-9;,1;1-1-1;1-1-19;2-1-1;2-1-6;2-1-8;,1;1-1-1;1-1-8;2-1-1;2-1-19;,8;1-2-1;2-2-1;2-1-8;,1;1-1-1;1-2-8;2-1-1;2-1-19;,1;1-1-1;1-1-19;2-1-1;2-1-6;2-2-8;,8;1-1-1;2-1-1;2-1-8;
+OC(=O)CCC(=O)O.[Na+].[Na+],32;1-1-2;2-1-1;2-1-32;,2;1-1-1;1-2-32;2-1-1;,1;1-1-1;1-1-2;2-1-2;2-2-32;,21;
+Clc1ccnc2c1cccc2,15;1-1-3;2-2-3;,3;1-2-3;1-1-15;2-3-3;,3;1-2-3;2-1-3;2-1-11;2-1-15;,3;1-1-3;1-1-11;2-2-3;,11;1-2-3;2-3-3;,3;1-2-3;1-1-11;2-4-3;,3;1-3-3;2-3-3;2-1-11;2-1-15;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-11;
+OC(=O)/C=C\C(=O)O.[Na+].[Na+],32;1-1-2;2-1-2;2-1-32;,2;1-1-2;1-2-32;2-1-2;,2;1-2-2;2-1-2;2-2-32;,21;
+Nc1ncnc2c1cnn2CC(CN=N#N)O,19;1-1-3;2-1-3;2-1-11;,3;1-1-3;1-1-11;1-1-19;2-3-3;,11;1-2-3;2-1-3;2-1-11;2-1-19;,3;1-2-11;2-2-3;,11;1-2-3;2-1-3;2-2-11;,3;1-1-3;1-2-11;2-1-1;2-3-3;2-1-11;,3;1-3-3;2-4-11;2-1-19;,3;1-1-3;1-1-11;2-2-3;2-1-11;,11;1-1-3;1-1-11;2-1-1;2-2-3;,11;1-1-1;1-1-3;1-1-11;2-1-1;2-2-3;2-1-11;,1;1-1-1;1-1-11;2-1-1;2-1-3;2-1-8;2-1-11;,1;1-2-1;1-1-8;2-1-6;2-1-11;,1;1-1-1;1-1-6;2-1-1;2-1-6;2-1-8;,6;1-1-1;1-1-6;2-1-1;2-1-7;,6;1-1-6;1-1-7;2-1-1;,7;1-1-6;2-1-6;,8;1-1-1;2-2-1;
+CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)C(=O)O,1;1-1-2;2-1-8;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-1-1;,9;1-1-2;2-1-1;2-1-8;,8;1-1-1;1-1-2;2-3-1;2-1-9;,1;1-2-1;1-1-8;2-1-1;2-1-2;2-2-8;2-1-19;,1;1-1-1;1-1-8;1-1-19;2-2-1;2-1-3;2-1-8;,8;1-2-1;2-2-1;2-1-19;,1;1-1-1;1-1-8;2-2-1;2-1-8;,1;1-2-1;1-1-8;2-1-1;2-1-2;2-2-8;,1;1-2-1;1-1-8;2-2-1;2-1-2;2-2-8;,19;1-1-1;1-1-3;2-1-1;2-2-3;2-1-8;,3;1-2-3;1-1-19;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-2-32;,2;1-1-3;1-2-32;2-2-3;,32;1-1-2;2-1-3;2-1-32;
+COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C,1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-2-3;2-3-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-1-2;2-2-3;,3;1-2-3;2-1-1;2-3-3;,1;1-1-1;1-1-2;1-1-3;2-2-3;2-2-32;,2;1-1-1;1-2-32;2-1-1;2-1-3;,32;1-1-2;2-1-1;2-1-32;,1;1-1-1;2-1-2;2-1-3;
+CCCCCCCCBr,1;1-1-1;2-1-1;,1;1-2-1;2-1-1;,1;1-2-1;2-2-1;,1;1-2-1;2-1-1;2-1-14;,1;1-1-1;1-1-14;2-1-1;,14;1-1-1;2-1-1;
+Nc1ccc(cc1C)NOS(=O)(=O)O,19;1-1-3;2-2-3;,3;1-2-3;1-1-19;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;2-1-31;,3;1-2-3;1-1-31;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;2-1-31;,3;1-1-1;1-2-3;2-2-3;2-1-19;,1;1-1-3;2-2-3;,31;1-1-3;1-1-8;2-2-3;2-1-10;,8;1-1-10;1-1-31;2-1-3;2-1-8;2-2-9;,10;1-2-8;1-2-9;2-1-31;,9;1-1-10;2-2-8;2-1-9;,8;1-1-10;2-1-8;2-2-9;
+CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1,1;1-1-9;2-1-6;,9;1-1-1;1-1-6;2-1-2;,6;1-1-2;1-1-9;2-1-1;2-1-2;2-1-3;,2;1-1-2;1-1-3;1-1-6;2-1-3;2-2-9;2-1-11;2-1-28;,3;1-1-2;1-1-3;1-1-11;2-1-2;2-1-3;2-1-6;2-1-18;,3;1-1-3;1-1-18;2-1-2;2-1-3;2-1-11;,18;1-2-3;2-1-3;2-1-11;2-1-19;,3;1-1-11;1-1-18;1-1-19;2-2-3;,11;1-2-3;2-1-2;2-1-3;2-1-18;2-1-19;,19;1-1-3;2-1-11;2-1-18;,2;1-1-2;1-1-9;1-1-28;2-1-1;2-1-3;2-1-6;,9;1-1-2;2-1-2;2-1-28;,28;1-1-1;1-1-2;2-1-1;2-2-2;2-1-9;,1;1-1-1;1-1-2;1-1-28;2-1-2;2-1-9;2-1-10;2-2-28;,2;1-1-1;1-1-9;1-1-28;2-2-1;2-1-2;2-1-28;,9;1-1-2;2-1-1;2-1-28;,28;1-1-1;1-2-2;2-2-1;2-2-2;2-1-9;2-1-10;,1;1-1-1;1-1-10;1-1-28;2-1-1;2-3-2;2-1-28;,10;1-2-1;2-1-1;2-1-2;2-1-28;,1;1-1-2;1-1-10;2-2-1;2-1-2;,2;1-2-1;1-1-2;2-1-2;2-2-10;2-1-28;,2;1-2-2;1-1-28;2-3-1;2-1-2;2-2-32;,2;1-1-2;1-2-32;2-1-2;2-1-28;,32;1-1-2;2-1-2;2-1-32;,1;1-1-2;1-1-10;2-1-1;2-2-2;,10;1-1-1;1-1-2;2-1-2;2-1-3;2-1-9;,2;1-1-3;1-1-9;1-1-10;2-1-1;2-1-3;2-1-9;,9;1-1-2;2-1-3;2-1-10;,3;1-1-2;1-1-3;1-1-9;2-2-3;2-1-9;2-1-10;,3;1-2-3;2-1-2;2-1-3;2-1-9;,3;1-2-3;2-1-3;2-1-9;,3;1-1-3;1-1-9;2-2-3;,9;1-2-3;2-1-2;2-2-3;
+Cc1cnc2c(c1)cccc2,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-1-3;2-1-11;,3;1-1-3;1-1-11;2-1-1;2-2-3;,11;1-2-3;2-3-3;,3;1-2-3;1-1-11;2-4-3;,3;1-3-3;2-3-3;2-1-11;,3;1-2-3;2-1-1;2-3-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-11;
+O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2,8;1-2-1;2-2-1;,1;1-1-1;1-1-8;2-1-1;2-1-8;,8;1-2-1;2-3-1;,1;1-2-1;1-1-8;2-3-1;2-1-8;,1;1-2-1;2-2-1;2-1-8;,1;1-2-1;2-2-1;
+CC/C=C/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,1;1-1-1;2-1-2;,1;1-1-1;1-1-2;2-1-2;,2;1-1-1;1-1-2;2-1-1;2-1-2;,2;1-2-2;2-1-1;2-1-2;,2;1-2-2;2-2-2;,2;1-2-2;2-1-2;2-1-9;,2;1-1-2;1-1-9;2-1-1;2-1-2;,9;1-1-1;1-1-2;2-1-1;2-1-2;,1;1-1-1;1-1-9;2-1-1;2-1-2;2-1-8;,1;1-2-1;1-1-8;2-1-8;2-1-9;,1;1-1-1;1-1-8;2-1-1;2-1-8;,8;1-1-1;2-1-1;,8;1-1-1;2-2-1;
+COC(=O)Nc1nc2c([nH]1)ccc(c2)O,1;1-1-8;2-1-2;,8;1-1-1;1-1-2;2-1-9;2-1-28;,2;1-1-8;1-1-9;1-1-28;2-1-1;2-1-3;,9;1-1-2;2-1-8;2-1-28;,28;1-1-2;1-1-3;2-1-8;2-1-9;2-2-11;,3;1-2-11;1-1-28;2-1-2;2-2-3;,11;1-2-3;2-2-3;2-1-11;2-1-28;,3;1-2-3;1-1-11;2-3-3;2-1-11;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-2-3;,3;1-2-3;2-2-3;2-1-8;2-1-11;,8;1-1-3;2-2-3;
+c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-5-3;,3;1-3-3;2-6-3;,3;1-2-3;2-4-3;,3;1-3-3;2-4-3;
+Brc1ccccc1,14;1-1-3;2-2-3;,3;1-2-3;1-1-14;2-2-3;,3;1-2-3;2-2-3;2-1-14;,3;1-2-3;2-2-3;
+CCCCOC[C@H]1CO1,1;1-1-1;2-1-1;,1;1-2-1;2-1-1;,1;1-2-1;2-1-1;2-1-8;,1;1-1-1;1-1-8;2-2-1;,8;1-2-1;2-2-1;,1;1-1-1;1-1-8;2-2-1;2-1-8;,1;1-2-1;1-1-8;2-1-1;2-2-8;,8;1-2-1;2-3-1;
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccc3c(c2c1)cccc3,8;1-1-1;2-1-1;2-1-2;,1;1-1-1;1-1-2;1-1-8;2-1-2;2-1-3;2-1-8;,2;1-1-1;1-1-2;2-1-1;2-1-3;2-1-8;,2;1-1-2;1-1-3;2-1-1;2-2-3;,3;1-1-2;1-2-3;2-1-1;2-1-2;2-3-3;,3;1-1-1;1-2-3;2-1-1;2-1-2;2-2-3;2-1-8;,1;1-1-1;1-1-3;1-1-8;2-1-2;2-2-3;2-1-8;,8;1-1-1;2-1-1;2-1-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-3-3;2-1-2;2-4-3;,3;1-2-3;2-4-3;,3;1-3-3;2-5-3;,3;1-2-3;2-2-3;
+CCCOc1cc(c(cc1N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C)OC)c1cc(OCCC)c(cc1OC)N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C,1;1-1-1;2-1-1;,1;1-2-1;2-1-8;,1;1-1-1;1-1-8;2-1-1;2-1-3;,8;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-19;,3;1-2-3;2-3-3;2-1-8;,3;1-3-3;2-4-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-3-3;,3;1-2-3;2-2-3;2-1-8;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-6;2-1-8;,19;1-1-3;1-1-6;2-1-2;2-2-3;,6;1-1-2;1-1-19;2-2-2;2-1-3;,2;1-2-2;1-1-6;2-1-1;2-2-9;2-1-19;2-1-28;,2;1-1-2;1-1-9;1-1-28;2-1-2;2-1-3;2-1-6;,9;1-1-2;2-1-2;2-1-28;,28;1-1-2;1-1-3;2-1-2;2-2-3;2-1-9;,3;1-2-3;1-1-28;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;,2;1-1-1;1-1-2;1-1-9;2-1-2;2-1-6;,9;1-1-2;2-1-1;2-1-2;,1;1-1-2;2-1-2;2-1-9;,8;1-1-1;1-1-3;2-2-3;,1;1-1-8;2-1-3;
+CC(=O)C(=O)C,1;1-1-2;2-1-2;2-1-9;,2;1-1-1;1-1-2;1-1-9;2-1-1;2-1-9;,9;1-1-2;2-1-1;2-1-2;
+CO[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl,1;1-1-8;2-1-1;,8;1-2-1;2-1-2;2-1-8;,1;1-1-2;1-2-8;2-2-1;2-2-2;,8;1-1-1;1-1-2;2-2-2;2-1-8;2-1-9;,2;1-1-2;1-1-8;1-1-9;2-1-1;2-1-2;2-1-15;,9;1-1-2;2-1-2;2-1-8;,2;1-2-2;1-1-15;2-2-1;2-1-8;2-1-9;,2;1-2-1;1-1-2;2-1-2;2-2-8;2-3-15;,1;1-1-2;1-2-15;2-1-1;2-1-2;,15;1-1-1;2-1-2;2-1-15;,15;1-1-2;2-2-2;
+CC(=O)[C@H](C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=N[C@@H](C(=O)Nc1ccccc1)C(=O)C,1;1-1-2;2-1-1;2-1-9;,2;1-2-1;1-1-9;2-1-2;2-1-6;,9;1-1-2;2-2-1;,1;1-2-2;1-1-6;2-1-1;2-1-6;2-2-9;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-1-2;2-1-3;2-1-6;,9;1-1-2;2-1-1;2-1-28;,28;1-1-2;1-1-3;2-1-1;2-2-3;2-1-9;,3;1-2-3;1-1-28;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-2-3;,6;1-1-1;1-1-6;2-2-2;2-1-3;,6;1-1-3;1-1-6;2-1-1;2-2-3;,3;1-2-3;1-1-6;2-2-3;2-1-6;2-1-15;,3;1-2-3;2-2-3;2-1-6;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-2-3;2-3-3;2-1-15;,3;1-2-3;1-1-15;2-2-3;2-1-6;,15;1-1-3;2-2-3;
+CC/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,1;1-1-1;2-1-2;,1;1-1-1;1-1-2;2-1-2;,2;1-1-1;1-1-2;2-1-1;2-1-2;,2;1-2-2;2-1-1;2-1-2;,2;1-2-2;2-2-2;,2;1-2-2;2-1-2;2-1-9;,2;1-1-2;1-1-9;2-1-1;2-1-2;,9;1-1-1;1-1-2;2-1-1;2-1-2;,1;1-1-1;1-1-9;2-1-1;2-1-2;2-1-8;,1;1-2-1;1-1-8;2-1-8;2-1-9;,1;1-1-1;1-1-8;2-1-1;2-1-8;,8;1-1-1;2-1-1;,8;1-1-1;2-2-1;
+ClCc1cccc2-c3c4c(-c12)cccc4ccc3,15;1-1-1;2-1-3;,1;1-1-3;1-1-15;2-2-3;,3;1-1-1;1-2-3;2-3-3;2-1-15;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-5-3;,3;1-3-3;2-6-3;,3;1-3-3;2-1-1;2-5-3;,3;1-3-3;2-4-3;
+OCc1cc2cccc3-c4c(-c(c1)c23)cccc4,8;1-1-1;2-1-3;,1;1-1-3;1-1-8;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-3-3;,3;1-3-3;2-4-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-3-3;2-5-3;,3;1-3-3;2-6-3;
+O[C@H]([C@H](C(=O)O)O)C(=O)O.[K+],8;1-1-1;2-1-1;2-1-2;,1;1-1-1;1-1-2;1-1-8;2-1-2;2-1-8;2-2-32;,2;1-1-1;1-2-32;2-1-1;2-1-8;,32;1-1-2;2-1-1;2-1-32;,22;
+FC(COc1cccc(c1S(=O)(=O)NC1=NN=C[N]1)C(F)(F)F)F,16;1-1-1;2-1-1;2-1-16;,1;1-1-1;1-2-16;2-1-8;,1;1-1-1;1-1-8;2-1-3;2-2-16;,8;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-30;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-3-16;2-1-30;,3;1-2-3;1-1-30;2-1-1;2-2-3;2-1-8;2-2-9;2-1-19;,30;1-1-3;1-2-9;1-1-19;2-2-3;2-1-33;,9;1-1-30;2-1-3;2-1-9;2-1-19;,19;1-1-30;1-1-33;2-1-3;2-1-6;2-2-9;2-1-19;,33;1-1-6;1-2-19;2-1-2;2-1-6;2-1-30;,6;1-1-6;1-1-33;2-1-2;2-2-19;,6;1-1-2;1-1-6;2-1-19;2-1-33;,2;1-1-6;1-1-19;2-1-6;2-1-33;,19;1-1-2;1-1-33;2-2-6;2-1-19;,1;1-1-3;1-3-16;2-2-3;,16;1-1-1;2-1-3;2-2-16;
+CCOc1ccc(cc1)N(C(=O)C)O,1;1-1-1;2-1-8;,1;1-1-1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;1-1-28;2-1-2;2-2-3;2-1-8;,28;1-1-2;1-1-3;1-1-8;2-1-1;2-2-3;2-1-9;,2;1-1-1;1-1-9;1-1-28;2-1-3;2-1-8;,9;1-1-2;2-1-1;2-1-28;,1;1-1-2;2-1-9;2-1-28;,8;1-1-28;2-1-2;2-1-3;
+ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,15;1-1-1;2-1-3;,1;1-1-3;1-1-15;2-2-3;,3;1-1-1;1-2-3;2-3-3;2-1-15;,3;1-2-3;2-1-1;2-3-3;,3;1-3-3;2-4-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-3-3;2-6-3;,3;1-3-3;2-1-1;2-5-3;,3;1-3-3;2-5-3;,3;1-2-3;2-4-3;
+CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],1;1-1-10;2-1-3;,10;1-1-1;1-1-3;2-2-3;,3;1-2-3;1-1-10;2-1-1;2-2-3;2-1-19;,3;1-2-3;2-2-3;2-1-10;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,3;1-2-3;2-2-3;2-2-19;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-10;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;
+O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O,9;1-1-2;2-2-3;,2;1-2-3;1-1-9;2-4-3;,3;1-1-2;1-2-3;2-1-2;2-3-3;2-1-9;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,3;1-1-2;1-2-3;2-1-2;2-3-3;2-1-8;2-1-9;,3;1-2-3;1-1-8;2-1-2;2-2-3;2-1-8;,8;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-2-3;2-2-8;,3;1-2-3;1-1-8;2-2-3;2-1-8;,3;1-2-3;2-1-2;2-2-3;2-1-8;
+Nc1cccc(c1C)N.Cl.Cl,19;1-1-3;2-2-3;,3;1-2-3;1-1-19;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-2-19;,1;1-1-3;2-2-3;,15;
+CCCCC(COC(=O)c1ccc(cc1)C(=O)O)CC,1;1-1-1;2-1-1;,1;1-2-1;2-1-1;,1;1-2-1;2-2-1;,1;1-2-1;2-3-1;,1;1-3-1;2-2-1;2-1-8;,1;1-1-1;1-1-8;2-2-1;2-1-2;,8;1-1-1;1-1-2;2-1-1;2-1-3;2-1-9;,2;1-1-3;1-1-8;1-1-9;2-1-1;2-2-3;,9;1-1-2;2-1-3;2-1-8;,3;1-1-2;1-2-3;2-2-3;2-1-8;2-1-9;,3;1-2-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-2-32;,2;1-1-3;1-2-32;2-2-3;,32;1-1-2;2-1-3;2-1-32;
+Cc1ccc(cc1)OC[C@@H]1OC1,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-2-3;,8;1-1-1;1-1-3;2-1-1;2-2-3;,1;1-1-1;1-1-8;2-1-1;2-1-3;2-1-8;,1;1-2-1;1-1-8;2-1-1;2-2-8;,8;1-2-1;2-3-1;,1;1-1-1;1-1-8;2-2-1;2-1-8;
+O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,8;1-1-1;2-1-1;2-1-3;,1;1-1-1;1-1-3;1-1-8;2-1-1;2-2-3;2-1-8;,3;1-1-1;1-2-3;2-1-1;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;2-1-8;,8;1-1-1;1-1-3;2-2-3;2-1-8;,1;1-2-8;2-2-3;,1;1-2-1;1-1-8;2-1-1;2-1-3;2-2-8;,1;1-1-1;1-1-8;2-2-1;2-1-8;,8;1-2-1;2-3-1;
+CC(C(=O)NCc1ccccc1)NCc1ccccc1,1;1-1-1;2-1-2;2-1-5;,1;1-1-1;1-1-2;1-1-5;2-1-1;2-1-9;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-2-1;2-1-5;,9;1-1-2;2-1-1;2-1-28;,28;1-1-1;1-1-2;2-1-1;2-1-3;2-1-9;,1;1-1-3;1-1-28;2-1-2;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,5;1-2-1;2-1-1;2-1-2;2-1-3;,1;1-1-3;1-1-5;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-5;
+Fc1ccc(c(c1)F)N,16;1-1-3;2-2-3;,3;1-2-3;1-1-16;2-2-3;,3;1-2-3;2-2-3;2-1-16;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-16;,3;1-2-3;1-1-16;2-2-3;2-1-19;,3;1-2-3;2-2-3;2-2-16;,19;1-1-3;2-2-3;
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+O=NN(Cc1ccc(cc1)F)C,9;1-1-6;2-1-19;,6;1-1-9;1-1-19;2-2-1;,19;1-2-1;1-1-6;2-1-3;2-1-9;,1;1-1-3;1-1-19;2-1-1;2-2-3;2-1-6;,3;1-1-1;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-16;,3;1-2-3;1-1-16;2-2-3;,16;1-1-3;2-2-3;,1;1-1-19;2-1-1;2-1-6;
+Nc1nccs1,19;1-1-3;2-1-11;2-1-18;,3;1-1-11;1-1-18;1-1-19;2-2-3;,11;1-2-3;2-1-3;2-1-18;2-1-19;,3;1-1-3;1-1-11;2-1-3;2-1-18;,3;1-1-3;1-1-18;2-1-3;2-1-11;,18;1-2-3;2-1-3;2-1-11;2-1-19;
+O=CN(c1ccc(c(c1)Cl)Cl)O,9;1-1-2;2-1-28;,2;1-1-9;1-1-28;2-1-3;2-1-8;,28;1-1-2;1-1-3;1-1-8;2-2-3;2-1-9;,3;1-2-3;1-1-28;2-1-2;2-2-3;2-1-8;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-2-3;2-1-15;,3;1-2-3;2-2-3;2-1-15;2-1-28;,15;1-1-3;2-2-3;,8;1-1-28;2-1-2;2-1-3;
+[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,32;1-1-11;2-2-3;,11;1-2-3;1-1-32;2-1-3;2-1-11;2-1-19;,3;1-2-11;2-2-3;2-1-32;,11;1-2-3;2-1-3;2-2-11;,3;1-1-3;1-2-11;2-1-1;2-3-3;2-1-11;,3;1-2-3;1-1-11;2-1-3;2-3-11;2-1-19;,3;1-1-3;1-1-11;1-1-19;2-2-3;2-1-11;2-1-32;,19;1-1-3;2-1-3;2-1-11;,11;1-2-3;2-2-3;2-1-11;,3;1-2-11;2-1-1;2-2-3;,11;1-1-1;1-2-3;2-4-3;2-2-11;,1;1-3-3;1-1-11;2-8-3;,3;1-1-1;1-2-3;2-4-3;2-1-11;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;
+OC(=O)Cn1c(C)ncc1[N+](=O)[O-],32;1-1-2;2-1-1;2-1-32;,2;1-1-1;1-2-32;2-1-11;,1;1-1-2;1-1-11;2-2-3;2-2-32;,11;1-1-1;1-2-3;2-1-1;2-1-2;2-1-3;2-1-11;2-1-19;,3;1-1-1;1-2-11;2-1-1;2-2-3;,1;1-1-3;2-2-11;,11;1-2-3;2-1-1;2-1-3;2-1-11;,3;1-1-3;1-1-11;2-1-3;2-1-11;2-1-19;,3;1-1-3;1-1-11;1-1-19;2-1-1;2-1-3;2-1-9;2-1-11;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-1-3;2-1-11;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;
+C=CCC1=C(C)[C@@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,2;1-1-2;2-1-1;,2;1-1-1;1-1-2;2-1-2;,1;1-2-2;2-3-2;,2;1-1-1;1-2-2;2-3-1;2-1-2;2-1-9;,2;1-2-1;1-1-2;2-2-1;2-1-2;2-1-8;,1;1-1-2;2-1-1;2-1-2;,1;1-1-1;1-1-2;1-1-8;2-1-1;2-3-2;,1;1-1-1;1-1-2;2-2-2;2-1-8;2-1-9;,2;1-1-1;1-1-2;1-1-9;2-2-1;2-1-2;,9;1-1-2;2-1-1;2-1-2;,8;1-1-1;1-1-2;2-2-1;2-1-2;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-3-1;,9;1-1-2;2-1-1;2-1-8;,1;1-2-1;1-1-2;2-4-1;2-1-2;2-1-8;2-1-9;,1;1-2-1;1-1-2;2-4-1;2-2-2;,1;1-4-1;2-2-1;2-2-2;,1;1-1-1;2-3-1;,2;1-1-1;1-1-2;2-4-1;,2;1-2-1;1-1-2;2-1-1;
+CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)C,1;1-1-2;2-1-1;2-1-2;,2;1-2-1;1-1-2;2-2-1;,2;1-1-2;2-2-1;,1;1-2-1;1-1-2;2-3-1;2-2-2;,1;1-2-1;2-1-1;2-2-2;,1;1-1-1;1-1-2;2-2-1;2-1-2;,2;1-2-1;1-1-2;2-2-1;2-1-2;,1;1-1-1;1-2-2;2-2-1;2-4-2;,1;1-2-1;1-1-2;2-1-1;2-4-2;,2;1-1-1;1-1-2;2-3-1;2-1-2;,2;1-1-1;1-2-2;2-1-1;2-1-2;2-1-9;,1;1-1-2;2-2-2;,2;1-2-2;1-1-9;2-2-1;2-2-2;,9;1-1-2;2-2-2;,2;1-1-1;1-2-2;2-2-1;2-2-2;2-1-9;,2;1-1-1;1-2-2;2-3-1;2-2-2;2-1-9;,2;1-1-1;1-1-2;1-1-9;2-3-1;2-1-2;,9;1-1-2;2-1-1;2-1-2;,1;1-2-1;1-1-2;2-2-2;2-1-9;,1;1-1-1;1-1-2;2-1-1;2-3-2;,1;1-1-1;2-1-1;2-1-2;
+C#CCc1ccc(o1)COC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,4;1-1-4;2-1-1;,4;1-1-1;1-1-4;2-1-3;,1;1-1-3;1-1-4;2-1-3;2-1-4;2-1-9;,3;1-1-1;1-1-3;1-1-9;2-2-3;2-1-4;,3;1-2-3;2-1-1;2-1-3;2-1-9;,3;1-1-1;1-1-3;1-1-9;2-2-3;2-1-8;,9;1-2-3;2-2-1;2-2-3;,1;1-1-3;1-1-8;2-1-2;2-1-3;2-1-9;,8;1-1-1;1-1-2;2-1-1;2-1-3;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-3-1;,9;1-1-2;2-1-1;2-1-8;,1;1-2-1;1-1-2;2-4-1;2-1-2;2-1-8;2-1-9;,1;1-2-1;1-1-2;2-4-1;2-2-2;,1;1-4-1;2-2-1;2-2-2;,1;1-1-1;2-3-1;,2;1-1-1;1-1-2;2-4-1;,2;1-2-1;1-1-2;2-1-1;,1;1-1-2;2-1-1;2-1-2;
+Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O,16;1-1-3;2-2-3;,3;1-2-3;1-1-16;2-2-3;2-1-11;,3;1-2-3;2-2-3;2-1-15;2-1-16;,3;1-2-3;1-1-15;2-1-2;2-2-3;,15;1-1-3;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-1-15;2-2-32;,3;1-2-3;2-1-2;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-3-3;2-1-11;2-1-16;,11;1-2-3;1-1-11;2-3-3;2-1-9;2-1-11;,11;1-1-3;1-1-11;2-1-1;2-2-3;2-1-11;,3;1-1-1;1-2-11;2-1-1;2-1-3;2-1-11;,11;1-1-1;1-2-3;2-1-1;2-1-9;2-2-11;2-2-16;,3;1-1-9;1-2-11;2-1-1;2-2-3;2-1-11;,9;1-1-3;2-2-11;,1;1-1-11;1-2-16;2-2-3;,16;1-1-1;2-1-11;2-1-16;,1;1-1-3;2-2-11;,2;1-1-3;1-2-32;2-2-3;,32;1-1-2;2-1-3;2-1-32;
+O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O,9;1-1-2;2-2-3;,2;1-2-3;1-1-9;2-4-3;,3;1-1-2;1-2-3;2-1-2;2-3-3;2-1-9;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,3;1-1-2;1-2-3;2-1-2;2-3-3;2-1-8;2-1-9;,3;1-2-3;1-1-8;2-2-2;2-2-3;,8;1-1-3;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-2-8;2-2-32;,3;1-2-3;1-1-8;2-1-2;2-2-3;,3;1-2-3;2-1-2;2-2-3;2-1-8;,2;1-1-3;1-2-32;2-2-3;,32;1-1-2;2-1-3;2-1-32;
+ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3,15;1-1-1;2-1-3;,1;1-1-3;1-1-15;2-2-3;,3;1-1-1;1-2-3;2-3-3;2-1-15;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-5-3;,3;1-3-3;2-6-3;,3;1-3-3;2-1-1;2-4-3;,3;1-2-3;2-2-3;
+C=C1CC23CC1CCC3C1(C(CC2)C(C)(CCC1)C(=O)O)C,2;1-1-2;2-2-1;,2;1-2-1;1-1-2;2-3-1;,1;1-1-1;1-1-2;2-4-1;2-1-2;,1;1-4-1;2-4-1;2-1-2;,1;1-2-1;2-4-1;2-1-2;,1;1-2-1;1-1-2;2-3-1;2-1-2;,1;1-2-1;2-2-1;2-1-2;,1;1-2-1;2-3-1;,1;1-3-1;2-7-1;,1;1-4-1;2-5-1;,1;1-3-1;2-6-1;2-1-2;,1;1-2-1;2-4-1;,1;1-3-1;1-1-2;2-3-1;2-2-32;,1;1-1-1;2-2-1;2-1-2;,1;1-2-1;2-3-1;2-1-2;,1;1-2-1;2-2-1;,2;1-1-1;1-2-32;2-3-1;,32;1-1-2;2-1-1;2-1-32;,1;1-1-1;2-3-1;
+CC(ON(C(=O)c1ccccc1)OC(=O)C)C,1;1-1-1;2-1-1;2-1-8;,1;1-2-1;1-1-8;2-1-28;,8;1-1-1;1-1-28;2-2-1;2-1-2;2-1-8;,28;1-1-2;1-2-8;2-1-1;2-1-2;2-1-3;2-1-9;,2;1-1-3;1-1-9;1-1-28;2-2-3;2-2-8;,9;1-1-2;2-1-3;2-1-28;,3;1-1-2;1-2-3;2-2-3;2-1-9;2-1-28;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,8;1-1-2;1-1-28;2-1-1;2-1-2;2-1-8;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-1-28;,9;1-1-2;2-1-1;2-1-8;,1;1-1-2;2-1-8;2-1-9;
+BrC(C(C)(C)C)C(=O)Nc1ccccc1,14;1-1-1;2-1-1;2-1-2;,1;1-1-1;1-1-2;1-1-14;2-3-1;2-1-9;2-1-28;,1;1-4-1;2-1-2;2-1-14;,1;1-1-1;2-3-1;,2;1-1-1;1-1-9;1-1-28;2-1-1;2-1-3;2-1-14;,9;1-1-2;2-1-1;2-1-28;,28;1-1-2;1-1-3;2-1-1;2-2-3;2-1-9;,3;1-2-3;1-1-28;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-2-3;
+[O-][N+](=O)c1ccc(o1)/C=N/n1c(=O)cc(cc1c1ccccc1)c1ccccc1,32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-1-3;2-1-9;,9;1-1-19;2-1-3;2-1-32;,3;1-1-3;1-1-9;1-1-19;2-2-3;2-1-9;2-1-32;,3;1-2-3;2-1-3;2-1-9;2-1-19;,3;1-2-3;2-1-2;2-1-3;2-1-9;,3;1-1-2;1-1-3;1-1-9;2-2-3;2-1-6;,9;1-2-3;2-1-2;2-2-3;2-1-19;,2;1-1-3;1-1-6;2-1-3;2-1-9;2-1-11;,6;1-1-2;1-1-11;2-3-3;,11;1-2-3;1-1-6;2-1-2;2-3-3;2-1-9;,3;1-1-3;1-1-9;1-1-11;2-2-3;2-1-6;,9;1-1-3;2-1-3;2-1-11;,3;1-2-3;2-2-3;2-1-9;2-1-11;,3;1-3-3;2-4-3;,3;1-2-3;2-3-3;2-1-11;,3;1-2-3;1-1-11;2-4-3;2-1-6;,3;1-3-3;2-3-3;2-1-11;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;
+O=CC1=CC[C@H](CC1)C(=C)C,9;1-1-2;2-1-2;,2;1-1-2;1-1-9;2-1-1;2-1-2;,2;1-1-1;1-2-2;2-2-1;2-1-9;,2;1-1-1;1-1-2;2-2-1;2-1-2;,1;1-1-1;1-1-2;2-1-1;2-2-2;,1;1-2-1;1-1-2;2-2-1;2-2-2;,1;1-2-1;2-1-1;2-2-2;,2;1-2-1;1-1-2;2-2-1;,2;1-1-2;2-2-1;,1;1-1-2;2-1-1;2-1-2;
+COc1c2cc(OC)ccc2nc2c1cco2,1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-4-3;,3;1-3-3;2-3-3;2-1-8;2-1-11;,3;1-2-3;2-3-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-4-3;,11;1-2-3;2-3-3;2-1-9;,3;1-1-3;1-1-9;1-1-11;2-4-3;,3;1-3-3;2-2-3;2-1-8;2-1-9;2-1-11;,3;1-2-3;2-2-3;2-1-9;,3;1-1-3;1-1-9;2-2-3;,9;1-2-3;2-2-3;2-1-11;
+OCCNc1ccc(cc1)N=Nc1ccc(cc1)NCCO,8;1-1-1;2-1-1;,1;1-1-1;1-1-8;2-1-19;,1;1-1-1;1-1-19;2-1-3;2-1-8;,19;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-19;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;2-1-6;,3;1-2-3;1-1-6;2-2-3;2-1-6;,6;1-1-3;1-1-6;2-3-3;
+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,9;1-1-2;2-1-1;2-1-8;,2;1-1-1;1-1-8;1-1-9;2-3-1;,1;1-2-1;1-1-2;2-4-1;2-1-2;2-1-8;2-1-9;,1;1-2-1;1-1-2;2-4-1;2-2-2;,1;1-4-1;2-2-1;2-2-2;,1;1-1-1;2-3-1;,2;1-1-1;1-1-2;2-3-1;2-1-15;,2;1-1-1;1-1-2;1-1-15;2-1-1;2-3-16;,1;1-1-2;1-3-16;2-1-2;2-1-15;,16;1-1-1;2-1-2;2-2-16;,15;1-1-2;2-1-1;2-1-2;,8;1-1-1;1-1-2;2-1-1;2-1-3;2-1-9;,1;1-1-3;1-1-8;2-1-2;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-8;2-2-16;,3;1-2-3;1-1-16;2-1-1;2-2-3;2-1-16;,16;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-2-16;,1;1-1-3;2-2-3;
+OC(=O)CCC(=O)OC[C@@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl.[Na+],32;1-1-2;2-1-1;2-1-32;,2;1-1-1;1-2-32;2-1-1;,1;1-1-1;1-1-2;2-1-2;2-2-32;,1;1-1-1;1-1-2;2-1-2;2-1-8;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-2-1;,9;1-1-2;2-1-1;2-1-8;,8;1-1-1;1-1-2;2-2-1;2-1-9;,1;1-1-1;1-1-8;2-1-1;2-1-2;2-1-28;,1;1-2-1;1-1-28;2-1-2;2-1-3;2-2-8;,1;1-1-1;1-1-3;1-1-8;2-1-1;2-2-3;2-1-28;,3;1-1-1;1-2-3;2-1-1;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;,8;1-1-1;2-1-1;2-1-3;,28;1-1-1;1-1-2;2-3-1;2-1-9;,2;1-1-1;1-1-9;1-1-28;2-1-1;2-2-15;,9;1-1-2;2-1-1;2-1-28;,1;1-1-2;1-2-15;2-1-9;2-1-28;,15;1-1-1;2-1-2;2-1-15;,21;
+C=Cc1cccc(c1)C.C=Cc1ccc(cc1)C,2;1-1-2;2-1-3;,2;1-1-2;1-1-3;2-2-3;,3;1-1-2;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-1-2;2-2-3;,1;1-1-3;2-2-3;
+Fc1ccc2c(c1)sc(n2)O,16;1-1-3;2-2-3;,3;1-2-3;1-1-16;2-2-3;,3;1-2-3;2-2-3;2-1-16;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-3-3;2-1-18;,3;1-2-3;1-1-18;2-3-3;2-1-11;,3;1-2-3;2-2-3;2-1-16;2-1-18;,18;1-2-3;2-2-3;2-1-8;2-1-11;,3;1-1-8;1-1-11;1-1-18;2-2-3;,11;1-2-3;2-2-3;2-1-8;2-1-18;,8;1-1-3;2-1-11;2-1-18;
+CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2,1;1-1-1;2-1-3;,1;1-1-1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-3-3;,3;1-2-3;2-1-1;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-2-1;2-2-3;2-1-9;,2;1-1-1;1-1-3;1-1-9;2-1-1;2-2-3;,9;1-1-2;2-1-1;2-1-3;,1;1-1-1;1-1-2;2-2-3;2-1-9;,1;1-1-1;1-1-3;2-1-2;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-1-2;2-3-3;,3;1-3-3;2-1-1;2-4-3;,3;1-3-3;2-1-1;2-5-3;,3;1-3-3;2-5-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-3-3;2-4-3;
+O=C(c1ccccc1O)OCc1ccccc1,9;1-1-2;2-1-3;2-1-8;,2;1-1-3;1-1-8;1-1-9;2-1-1;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-2-8;2-1-9;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-1-2;2-2-3;,8;1-1-3;2-2-3;,8;1-1-1;1-1-2;2-2-3;2-1-9;,1;1-1-3;1-1-8;2-1-2;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;
+COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],1;1-1-8;2-1-2;,8;1-1-1;1-1-2;2-1-3;2-1-9;,2;1-1-3;1-1-8;1-1-9;2-1-1;2-1-3;2-1-9;,9;1-1-2;2-1-3;2-1-8;,3;1-1-2;1-1-3;1-1-9;2-2-3;2-1-8;2-1-9;2-1-15;,9;1-2-3;2-1-2;2-2-3;2-1-19;,3;1-1-3;1-1-9;1-1-19;2-2-3;2-1-9;2-1-15;2-1-32;,3;1-2-3;1-1-15;2-1-3;2-1-9;2-1-15;2-1-19;,3;1-2-3;1-1-15;2-1-2;2-1-3;2-1-9;2-1-15;,15;1-1-3;2-2-3;,19;1-1-3;1-1-9;1-1-32;2-1-3;2-1-9;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;
+CCOc1ccccc1N,1;1-1-1;2-1-8;,1;1-1-1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-19;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-8;,19;1-1-3;2-2-3;
+C=CC(=O)OCC(COC(=O)C=C)(C)C,2;1-1-2;2-1-2;,2;1-2-2;2-1-8;2-1-9;,2;1-1-2;1-1-8;1-1-9;2-1-1;2-1-2;,9;1-1-2;2-1-2;2-1-8;,8;1-1-1;1-1-2;2-1-1;2-1-2;2-1-9;,1;1-1-1;1-1-8;2-3-1;2-1-2;,1;1-4-1;2-2-8;,1;1-1-1;2-3-1;
+Brc1ccc(cc1)[N+](=O)[O-],14;1-1-3;2-2-3;,3;1-2-3;1-1-14;2-2-3;,3;1-2-3;2-2-3;2-1-14;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;
+CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC,1;1-1-1;2-1-9;,1;1-1-1;1-1-9;2-1-6;,9;1-1-1;1-1-6;2-1-1;2-1-2;,6;1-1-2;1-1-9;2-2-1;2-1-2;,2;1-1-1;1-1-2;1-1-6;2-1-1;2-2-2;2-1-9;,2;1-3-2;2-3-1;2-1-6;2-2-9;,2;1-1-1;1-1-2;1-1-9;2-1-1;2-2-2;,9;1-1-2;2-1-1;2-1-2;,1;1-1-1;1-1-2;2-2-1;2-1-2;2-1-8;2-1-9;,1;1-3-1;1-1-8;2-2-1;2-2-2;,8;1-1-1;2-3-1;,1;1-3-1;2-3-1;2-1-8;2-1-29;,1;1-2-1;2-3-1;,1;1-2-1;2-1-1;2-1-29;,1;1-1-1;1-1-29;2-2-1;2-1-9;,29;1-2-1;1-1-9;2-2-1;,9;1-1-29;2-2-1;,1;1-1-1;1-1-29;2-3-1;2-1-9;,1;1-1-1;1-1-2;2-1-1;2-1-2;2-1-6;,1;1-2-1;2-1-2;,1;1-1-1;2-1-1;
+OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,8;1-1-1;2-1-1;2-1-2;,1;1-1-1;1-1-2;1-1-8;2-1-2;2-1-3;2-1-8;,2;1-1-1;1-1-2;2-1-1;2-1-3;2-1-8;,2;1-1-2;1-1-3;2-1-1;2-2-3;,3;1-1-2;1-2-3;2-1-1;2-1-2;2-3-3;,3;1-1-1;1-2-3;2-1-1;2-1-2;2-2-3;2-1-8;,1;1-1-1;1-1-3;1-1-8;2-1-2;2-2-3;2-1-8;,8;1-1-1;2-1-1;2-1-3;,3;1-2-3;2-1-1;2-3-3;,3;1-3-3;2-5-3;,3;1-3-3;2-6-3;,3;1-3-3;2-1-2;2-5-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-2-3;2-4-3;,3;1-3-3;2-4-3;
+O1C[C@@H]1c1ccccc1,8;1-2-1;2-2-1;2-1-3;,1;1-1-1;1-1-8;2-1-1;2-1-3;2-1-8;,1;1-1-1;1-1-3;1-1-8;2-1-1;2-2-3;2-1-8;,3;1-1-1;1-2-3;2-1-1;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;
+OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C,8;1-1-1;2-2-1;,1;1-2-1;1-1-8;2-2-1;2-3-8;,1;1-2-1;1-1-8;2-2-1;2-2-8;,1;1-2-1;1-1-8;2-1-1;2-2-8;,1;1-1-1;1-1-8;2-2-1;2-1-8;,8;1-2-1;2-3-1;2-1-8;,1;1-2-1;1-2-8;2-2-1;2-1-8;2-1-19;,8;1-1-1;2-2-1;2-1-8;,1;1-1-1;1-1-19;2-1-1;2-1-3;2-2-8;,19;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-19;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;,1;1-1-3;2-2-3;
+N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,7;1-1-4;2-1-3;,4;1-1-3;1-1-7;2-2-3;,3;1-2-3;1-1-4;2-2-3;2-1-7;,3;1-2-3;2-2-3;2-1-4;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-1-2;2-2-3;,1;1-1-2;1-1-3;2-3-3;2-1-9;,2;1-1-1;1-1-3;1-1-9;2-3-3;,9;1-1-2;2-1-1;2-1-3;,3;1-1-2;1-2-3;2-1-1;2-2-3;2-1-9;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-3-16;,3;1-2-3;2-1-1;2-1-2;2-2-3;,1;1-1-3;1-3-16;2-2-3;,16;1-1-1;2-1-3;2-2-16;
+c1ccc2-c3ccc4c(c3C3C(c2c1)O3)cccc4,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-1-1;2-4-3;,3;1-3-3;2-4-3;,3;1-1-1;1-2-3;2-1-1;2-4-3;2-1-8;,1;1-1-1;1-1-3;1-1-8;2-1-1;2-3-3;2-1-8;,3;1-1-1;1-2-3;2-1-1;2-3-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,8;1-2-1;2-2-1;2-2-3;
+N1[C@@H]2[C@H]1c1cscc1-c1c2csc1,5;1-2-1;2-2-1;2-2-3;,1;1-1-1;1-1-3;1-1-5;2-1-1;2-3-3;2-1-5;,3;1-1-1;1-2-3;2-1-1;2-2-3;2-1-5;2-1-18;,3;1-1-3;1-1-18;2-1-1;2-2-3;,18;1-2-3;2-2-3;,3;1-1-3;1-1-18;2-3-3;,3;1-3-3;2-1-1;2-3-3;2-1-18;
+Cc1ccc(cc1)C[C@@H]1OC1,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-2-3;,1;1-1-1;1-1-3;2-1-1;2-2-3;2-1-8;,1;1-2-1;1-1-8;2-1-1;2-1-3;2-1-8;,8;1-2-1;2-3-1;,1;1-1-1;1-1-8;2-2-1;2-1-8;
+CSCCC(C(=O)O)N,1;1-1-10;2-1-1;,10;1-2-1;2-1-1;,1;1-1-1;1-1-10;2-2-1;,1;1-2-1;2-1-2;2-1-5;2-1-10;,1;1-1-1;1-1-2;1-1-5;2-1-1;2-2-32;,2;1-1-1;1-2-32;2-1-1;2-1-5;,32;1-1-2;2-1-1;2-1-32;,5;1-1-1;2-1-1;2-1-2;
+Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1,15;1-1-3;2-2-3;,3;1-2-3;1-1-15;2-1-3;2-1-11;2-1-15;,3;1-1-3;1-1-11;2-1-3;2-1-11;2-1-15;,11;1-1-3;1-1-11;2-1-2;2-2-3;,11;1-1-2;1-1-3;1-1-11;2-3-3;2-2-9;,3;1-1-3;1-1-9;1-1-11;2-1-2;2-1-3;2-1-11;2-1-15;,9;1-1-3;2-1-3;2-1-11;,3;1-2-3;1-1-15;2-1-3;2-1-9;2-1-11;2-1-15;,2;1-1-3;1-1-9;1-1-11;2-3-3;2-1-11;,9;1-1-2;2-1-3;2-1-11;,3;1-1-2;1-2-3;2-2-3;2-1-9;2-1-11;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;
+O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,9;1-1-2;2-1-1;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-1-1;2-1-11;,1;1-1-2;1-1-11;2-2-3;2-1-9;2-1-28;,11;1-1-1;1-2-3;2-1-2;2-1-3;2-1-11;2-1-19;,3;1-1-3;1-1-11;2-1-1;2-1-3;2-1-11;,3;1-1-3;1-1-11;2-1-3;2-1-11;,11;1-2-3;2-1-3;2-1-11;2-1-19;,3;1-2-11;1-1-19;2-1-1;2-2-3;2-1-9;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-2-11;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;,28;1-1-1;1-1-2;2-1-1;2-1-3;2-1-9;,1;1-1-3;1-1-28;2-1-2;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;
+Nc1cccc2c1snc2Cl,19;1-1-3;2-2-3;,3;1-2-3;1-1-19;2-2-3;2-1-18;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-2-3;2-1-11;2-1-15;2-1-18;,3;1-2-3;1-1-18;2-3-3;2-1-11;2-1-19;,18;1-1-3;1-1-11;2-3-3;,11;1-1-3;1-1-18;2-2-3;2-1-15;,3;1-1-3;1-1-11;1-1-15;2-2-3;2-1-18;,15;1-1-3;2-1-3;2-1-11;
+O=NOC(C)(C)C,9;1-1-6;2-1-9;,6;1-2-9;2-1-1;,9;1-1-1;1-1-6;2-3-1;2-1-9;,1;1-3-1;1-1-9;2-1-6;,1;1-1-1;2-2-1;2-1-9;
+Cc1c2cccc(c2nc2c1ccc1c2cccc1)C,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-4-3;,3;1-3-3;2-1-1;2-3-3;2-1-11;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-1-1;2-4-3;,11;1-2-3;2-4-3;,3;1-2-3;1-1-11;2-5-3;,3;1-3-3;2-4-3;,3;1-3-3;2-4-3;2-1-11;
+OC(=O)CCl,32;1-1-2;2-1-1;2-1-32;,2;1-1-1;1-2-32;2-1-15;,1;1-1-2;1-1-15;2-2-32;,15;1-1-1;2-1-2;
+CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C,1;1-1-5;2-1-1;2-1-12;,5;1-2-1;1-1-12;2-2-5;2-1-8;,12;1-3-5;1-1-8;2-6-1;2-1-11;,8;1-1-11;1-1-12;2-1-3;2-3-5;2-1-11;,11;1-1-3;1-1-8;1-1-11;2-2-3;2-1-11;2-1-12;,11;1-2-11;2-2-3;2-1-8;,11;1-1-3;1-1-11;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-2-3;2-2-11;,3;1-2-3;1-1-11;2-2-3;2-1-8;2-2-11;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;2-2-3;
+BrCC(c1ccccc1)Br,14;1-1-1;2-1-1;,1;1-1-1;1-1-14;2-1-3;2-1-14;,1;1-1-1;1-1-3;1-1-14;2-2-3;2-1-14;,3;1-1-1;1-2-3;2-1-1;2-2-3;2-1-14;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,14;1-1-1;2-1-1;2-1-3;
+CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C.O,1;1-1-5;2-2-1;,5;1-3-1;2-2-1;,1;1-1-1;1-1-5;2-2-1;2-1-19;,1;1-1-1;1-1-19;2-1-1;2-1-3;2-1-5;,19;1-2-1;1-1-3;2-2-1;2-2-3;,3;1-2-3;1-1-19;2-2-1;2-2-3;2-1-8;2-1-16;,3;1-2-3;1-1-16;2-2-3;2-1-19;,16;1-1-3;2-2-3;,3;1-2-3;2-3-3;2-1-16;,3;1-3-3;2-3-3;2-1-9;2-1-11;,3;1-2-3;1-1-11;2-1-1;2-4-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-11;2-1-19;,8;1-1-1;1-1-3;2-1-1;2-2-3;,1;1-1-1;1-1-8;2-1-1;2-1-3;2-1-11;,1;1-2-1;1-1-11;2-2-3;2-1-8;,11;1-1-1;1-2-3;2-2-1;2-3-3;,3;1-1-3;1-1-11;2-1-1;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-1-3;2-1-9;2-1-11;2-2-32;,3;1-2-3;1-1-9;2-1-2;2-3-3;,9;1-1-3;2-2-3;,2;1-1-3;1-2-32;2-2-3;,32;1-1-2;2-1-3;2-1-32;,1;1-1-1;2-1-1;2-1-11;,8;
+O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C,9;1-1-2;2-1-8;2-1-28;,2;1-1-8;1-1-9;1-1-28;2-2-1;,28;1-1-1;1-1-2;2-1-1;2-1-8;2-1-9;,1;1-1-1;1-1-28;2-1-1;2-1-2;,1;1-2-1;2-2-1;2-1-28;,1;1-3-1;2-2-1;,1;1-2-1;2-5-1;,1;1-4-1;2-1-1;2-1-28;,1;1-1-1;1-1-28;2-3-1;2-1-2;,8;1-1-1;1-1-2;2-1-1;2-1-9;2-1-28;,1;1-1-1;1-1-8;2-1-2;2-1-8;,8;1-1-1;1-1-2;2-1-1;2-1-2;2-1-9;,2;1-1-2;1-1-8;1-1-9;2-2-1;2-1-2;,9;1-1-2;2-1-2;2-1-8;,2;1-1-1;1-2-2;2-1-8;2-1-9;,2;1-1-2;2-1-1;2-1-2;,1;1-1-2;2-2-2;,1;1-1-1;2-3-1;,1;1-1-1;2-2-1;
+OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O,8;1-1-1;2-2-1;,1;1-2-1;1-1-8;2-2-1;2-1-8;,1;1-1-1;1-1-8;2-2-1;2-1-8;,8;1-2-1;2-3-1;2-1-8;,1;1-2-1;1-2-8;2-4-1;2-1-2;2-1-8;,1;1-3-1;2-2-1;2-1-2;2-3-8;,1;1-1-1;1-1-2;2-3-1;2-1-9;,2;1-2-1;1-1-9;2-3-1;2-1-8;,9;1-1-2;2-2-1;,1;1-2-1;1-1-2;1-1-8;2-2-1;2-1-3;2-2-8;2-1-9;,8;1-1-1;2-2-1;2-1-2;,1;1-1-1;1-1-3;2-1-1;2-1-2;2-2-3;2-1-8;,3;1-1-1;1-2-3;2-1-1;2-2-3;2-1-11;,3;1-1-3;1-1-11;2-2-1;2-2-3;,11;1-1-1;1-2-3;2-3-3;,3;1-2-3;1-1-11;2-1-1;2-4-3;,3;1-3-3;2-1-1;2-3-3;2-1-11;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-11;,1;1-1-11;2-2-3;,8;1-1-1;2-2-1;2-1-8;
+Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-3-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-3-3;2-6-3;,3;1-3-3;2-1-1;2-4-3;,3;1-3-3;2-5-3;,3;1-2-3;2-4-3;,3;1-2-3;2-2-3;
+CC1=CC(=O)C(=CC1=O)C,1;1-1-2;2-2-2;,2;1-1-1;1-2-2;2-2-2;2-1-9;,2;1-2-2;2-1-1;2-2-2;2-1-9;,2;1-2-2;1-1-9;2-1-1;2-2-2;,9;1-1-2;2-2-2;
+[O-][N+](=O)c1ccc(o1)c1cscn1,32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-1-3;2-1-9;,9;1-1-19;2-1-3;2-1-32;,3;1-1-3;1-1-9;1-1-19;2-2-3;2-1-9;2-1-32;,3;1-2-3;2-1-3;2-1-9;2-1-19;,3;1-2-3;2-2-3;2-1-9;,3;1-2-3;1-1-9;2-3-3;2-1-11;,9;1-2-3;2-3-3;2-1-19;,3;1-2-3;1-1-11;2-2-3;2-1-9;2-1-18;,3;1-1-3;1-1-18;2-2-3;2-1-11;,18;1-2-3;2-1-3;2-1-11;,3;1-1-11;1-1-18;2-2-3;,11;1-2-3;2-2-3;2-1-18;
+C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O,2;1-1-2;2-1-1;,2;1-1-1;1-1-2;2-2-1;,1;1-2-1;1-1-2;2-2-1;2-1-2;2-1-5;,1;1-1-1;1-1-5;2-3-1;2-1-2;,5;1-3-1;2-4-1;,1;1-1-1;1-1-5;2-3-1;,1;1-2-1;2-2-1;2-1-5;,1;1-3-1;2-3-1;2-1-2;,1;1-2-1;2-3-1;2-1-5;,1;1-2-1;1-1-5;2-3-1;2-1-3;2-1-8;,1;1-1-1;1-1-3;1-1-8;2-1-1;2-2-3;2-1-5;,3;1-1-1;1-2-3;2-1-1;2-3-3;2-1-8;,3;1-2-3;2-1-1;2-1-3;2-1-11;,3;1-1-3;1-1-11;2-2-3;,11;1-2-3;2-3-3;,3;1-2-3;1-1-11;2-4-3;,3;1-3-3;2-1-1;2-3-3;2-1-11;,3;1-2-3;2-3-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-2-3;,8;1-1-1;1-1-3;2-2-3;,1;1-1-8;2-1-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;2-1-11;,8;1-1-1;2-1-1;2-1-3;
+ONC(=O)c1ccc2c(c1)cccc2,8;1-1-28;2-1-2;,28;1-1-2;1-1-8;2-1-3;2-1-9;,2;1-1-3;1-1-9;1-1-28;2-2-3;2-1-8;,9;1-1-2;2-1-3;2-1-28;,3;1-1-2;1-2-3;2-2-3;2-1-9;2-1-28;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-2-3;2-1-2;2-3-3;,3;1-2-3;2-2-3;
+CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCC(CC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,1;1-1-1;2-1-1;,1;1-2-1;2-1-1;,1;1-2-1;2-2-1;,1;1-2-1;2-3-1;,1;1-3-1;2-2-1;2-1-8;,1;1-2-1;1-1-8;2-3-1;2-1-2;2-1-8;,1;1-2-1;1-1-8;2-2-1;2-1-2;2-1-8;,8;1-1-1;1-1-2;2-3-1;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-2-1;,9;1-1-2;2-1-1;2-1-8;,1;1-1-1;1-1-2;2-1-1;2-1-2;2-1-8;2-1-9;,1;1-2-1;1-1-2;2-2-2;2-2-32;,2;1-1-1;1-2-32;2-2-1;,32;1-1-2;2-1-1;2-1-32;,1;1-1-1;1-1-2;2-1-1;2-1-2;2-2-32;,2;1-1-1;1-2-32;2-1-1;,1;1-2-1;2-3-1;2-1-8;,1;1-3-1;2-2-1;,1;1-2-1;2-2-1;2-1-8;,1;1-2-1;1-1-8;2-2-1;,1;1-2-1;2-2-1;2-2-8;,1;1-2-1;1-1-8;2-2-1;2-1-5;,1;1-2-1;1-1-5;2-1-1;2-1-8;,5;1-1-1;2-2-1;,1;1-1-1;2-1-1;2-1-5;,8;1-1-1;2-2-1;,1;1-1-1;2-2-1;
+CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C,1;1-1-5;2-2-1;,5;1-3-1;2-1-1;,1;1-1-1;1-1-5;2-3-1;,1;1-2-1;2-1-5;2-1-19;,1;1-1-1;1-1-19;2-1-1;2-1-3;,19;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-19;2-1-1;2-4-3;,3;1-3-3;2-3-3;2-1-11;2-1-19;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-4-3;,11;1-2-3;2-4-3;,3;1-2-3;1-1-11;2-4-3;2-1-19;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-11;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;
+COc1cc(N=Nc2ccccc2)ccc1[N+](=O)[O-],1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-19;,3;1-2-3;2-2-3;2-1-6;2-1-8;,3;1-2-3;1-1-6;2-2-3;2-1-6;,6;1-1-3;1-1-6;2-3-3;,3;1-2-3;2-2-3;2-1-6;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-8;2-1-9;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;
+COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,1;1-1-8;2-1-2;,8;1-1-1;1-1-2;2-1-9;2-1-28;,2;1-1-8;1-1-9;1-1-28;2-1-1;2-1-6;,9;1-1-2;2-1-8;2-1-28;,28;1-1-2;1-1-6;2-1-2;2-1-8;2-1-9;,6;1-1-2;1-1-28;2-1-2;2-1-3;,2;1-1-3;1-1-6;2-1-3;2-1-11;2-1-28;,3;1-1-2;1-1-3;1-1-11;2-1-3;2-1-6;2-1-11;2-1-32;,3;1-1-3;1-1-11;2-1-2;2-1-3;2-1-11;2-1-32;,11;1-2-3;1-1-32;2-3-3;,32;1-1-11;2-2-3;,3;1-2-3;1-1-11;2-3-3;2-1-11;2-1-32;,11;1-2-3;1-1-32;2-1-2;2-3-3;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;2-2-3;
+c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-1-1;2-4-3;,3;1-2-3;2-4-3;,3;1-3-3;2-4-3;,3;1-3-3;2-5-3;,3;1-2-3;2-1-1;2-3-3;,3;1-1-1;1-2-3;2-1-1;2-3-3;2-1-5;,1;1-1-1;1-1-3;1-1-5;2-1-1;2-3-3;2-1-5;,3;1-2-3;2-1-1;2-2-3;,5;1-2-1;2-2-1;2-2-3;
+Cc1ccccc1O,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-2-3;,8;1-1-3;2-2-3;
+O=C1OCCN1P(=O)(N1CCOC1=O)Cl,9;1-1-2;2-1-8;2-1-28;,2;1-1-8;1-1-9;1-1-28;2-2-1;2-1-12;,8;1-1-1;1-1-2;2-1-1;2-1-9;2-1-28;,1;1-1-1;1-1-8;2-1-2;2-1-28;,1;1-1-1;1-1-28;2-1-2;2-1-8;2-1-12;,28;1-1-1;1-1-2;1-1-12;2-1-1;2-1-8;2-2-9;2-1-15;2-1-28;,12;1-1-9;1-1-15;1-2-28;2-2-1;2-2-2;,9;1-1-12;2-1-15;2-2-28;,15;1-1-12;2-1-9;2-2-28;
+[O-][N+](=O)c1cccc(c1)S(=O)(=O)O,32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-10;,3;1-2-3;1-1-10;2-2-3;2-1-8;2-2-9;,3;1-2-3;2-2-3;2-1-10;2-1-19;,10;1-1-3;1-1-8;1-2-9;2-2-3;,9;1-1-10;2-1-3;2-1-8;2-1-9;,8;1-1-10;2-1-3;2-2-9;
+C[N+]1=CC=C(CC1)c1ccccc1,1;1-1-6;2-1-1;2-1-2;,6;1-2-1;1-1-2;2-1-1;2-1-2;,2;1-1-2;1-1-6;2-2-1;2-1-2;,2;1-2-2;2-1-1;2-1-3;2-1-6;,2;1-1-1;1-1-2;1-1-3;2-1-1;2-1-2;2-2-3;,1;1-1-1;1-1-2;2-1-2;2-1-3;2-1-6;,1;1-1-1;1-1-6;2-1-1;2-2-2;,3;1-1-2;1-2-3;2-1-1;2-1-2;2-2-3;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;
+COc1cc(OC)c2c(c1)OC1C2C=CO1,1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-2-8;,3;1-2-3;1-1-8;2-2-1;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-1-2;2-2-3;2-2-8;,8;1-1-1;1-1-3;2-1-1;2-2-3;2-1-9;,1;1-1-1;1-1-8;1-1-9;2-2-2;2-2-3;,1;1-1-1;1-1-2;1-1-3;2-1-2;2-2-3;2-1-8;2-1-9;,2;1-1-1;1-1-2;2-1-1;2-1-3;2-1-9;,2;1-1-2;1-1-9;2-2-1;,9;1-1-1;1-1-2;2-1-1;2-1-2;2-1-8;
+CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C,1;1-1-2;2-1-2;2-1-9;,2;1-1-1;1-1-2;1-1-9;2-2-2;,9;1-1-2;2-1-1;2-1-2;,2;1-3-2;2-2-1;2-3-9;2-1-28;,2;1-1-1;1-1-2;1-1-9;2-1-1;2-2-2;2-1-28;,1;1-1-1;1-1-2;1-1-28;2-2-1;2-2-2;2-1-3;2-1-9;,28;1-2-1;1-1-2;2-4-1;2-2-2;2-1-9;,2;1-1-2;1-1-9;1-1-28;2-2-1;2-2-2;,9;1-1-2;2-1-2;2-1-28;,1;1-3-1;1-1-28;2-3-1;2-1-2;,1;1-3-1;2-3-1;2-2-3;2-1-28;,1;1-2-1;1-1-3;2-2-1;2-1-2;2-2-3;2-1-28;,3;1-1-1;1-2-3;2-2-1;2-2-3;2-1-11;,3;1-1-3;1-1-11;2-1-1;2-2-3;,11;1-2-3;2-3-3;,3;1-2-3;1-1-11;2-4-3;,3;1-3-3;2-2-1;2-3-3;2-1-11;,3;1-1-1;1-2-3;2-1-1;2-3-3;,1;1-1-1;1-1-3;2-2-1;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-11;,1;1-1-1;2-2-1;2-1-28;
+C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C,2;1-1-2;2-1-1;,2;1-1-1;1-1-2;2-2-1;2-1-8;,1;1-2-1;1-1-2;1-1-8;2-1-1;2-2-2;,8;1-1-1;1-1-2;2-2-1;2-1-2;2-1-3;2-1-9;,2;1-1-3;1-1-8;1-1-9;2-1-1;2-2-3;,9;1-1-2;2-1-3;2-1-8;,3;1-1-2;1-2-3;2-2-3;2-1-8;2-1-9;2-1-19;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-1-2;2-2-3;,19;1-1-3;2-2-3;,1;1-2-1;2-1-1;2-2-2;2-1-8;,1;1-1-1;1-1-2;2-1-1;2-1-2;,2;1-1-1;1-1-2;2-3-1;,2;1-2-1;1-1-2;2-1-1;,1;1-1-2;2-1-1;2-1-2;,1;1-1-1;2-1-1;2-1-2;2-1-8;
+COCOC,1;1-1-8;2-1-1;,8;1-2-1;2-1-8;,1;1-2-8;2-2-1;
+CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,1;1-1-2;2-1-3;2-1-9;,2;1-1-1;1-1-3;1-1-9;2-2-3;,9;1-1-2;2-1-1;2-1-3;,3;1-1-2;1-2-3;2-1-1;2-2-3;2-1-9;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-6;,3;1-2-3;1-1-6;2-1-1;2-1-2;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-6;2-1-28;,3;1-2-3;2-1-1;2-1-2;2-2-3;,1;1-1-3;1-1-28;2-2-2;2-2-3;,28;1-1-1;1-2-2;2-3-3;2-1-6;2-1-9;,2;1-1-3;1-1-6;1-1-28;2-1-1;2-1-2;2-3-3;,6;1-1-2;1-1-3;2-3-3;2-1-28;,3;1-1-2;1-2-3;2-1-2;2-2-3;2-1-6;2-1-28;,3;1-1-2;1-2-3;2-1-2;2-2-3;2-1-9;2-1-28;,2;1-1-3;1-1-9;1-1-28;2-1-1;2-1-2;2-2-3;,9;1-1-2;2-1-3;2-1-28;,3;1-2-3;2-2-3;
+CCNc1nc(N)nc(n1)Cl,1;1-1-1;2-1-19;,1;1-1-1;1-1-19;2-1-3;,19;1-1-1;1-1-3;2-1-1;2-2-11;,3;1-2-11;1-1-19;2-1-1;2-2-3;,11;1-2-3;2-2-11;2-2-19;,3;1-2-11;1-1-19;2-2-3;,19;1-1-3;2-2-11;,11;1-2-3;2-2-11;2-1-15;2-1-19;,3;1-2-11;1-1-15;2-2-3;,15;1-1-3;2-2-11;
+[O-][N+](=O)c1c(C)cccc1C,32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,3;1-2-3;1-1-19;2-2-1;2-2-3;2-1-9;2-1-32;,3;1-1-1;1-2-3;2-2-3;2-1-19;,1;1-1-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;
+CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,1;1-1-1;2-1-8;,1;1-1-1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-1-1;2-2-11;,3;1-1-8;1-2-11;2-1-1;2-2-3;,11;1-2-3;2-1-8;2-2-11;2-1-28;,3;1-2-11;1-1-28;2-1-2;2-2-3;,11;1-2-3;2-2-11;2-1-19;2-1-28;,3;1-2-11;1-1-19;2-1-1;2-2-3;,11;1-2-3;2-1-8;2-2-11;2-1-19;,19;1-1-1;1-1-3;2-2-11;,1;1-1-19;2-1-3;,28;1-1-2;1-1-3;2-1-9;2-2-11;2-1-28;,2;1-1-9;1-2-28;2-1-3;2-1-30;,9;1-1-2;2-2-28;,28;1-1-2;1-1-30;2-1-3;2-3-9;2-1-28;,30;1-1-3;1-2-9;1-1-28;2-1-2;2-2-3;,9;1-1-30;2-1-3;2-1-9;2-1-28;,3;1-2-3;1-1-30;2-1-2;2-2-3;2-2-9;2-1-28;,3;1-2-3;2-2-3;2-1-30;,3;1-2-3;2-2-3;,3;1-2-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-1-30;2-2-32;,2;1-1-3;1-2-32;2-2-3;,32;1-1-2;2-1-3;2-1-32;
+OC(=O)C1CC(N(C1(C)C)O)(C)C,32;1-1-2;2-1-1;2-1-32;,2;1-1-1;1-2-32;2-2-1;,1;1-2-1;1-1-2;2-3-1;2-1-31;2-2-32;,1;1-2-1;2-3-1;2-1-2;2-1-31;,1;1-3-1;1-1-31;2-2-1;2-1-8;,31;1-2-1;1-1-8;2-6-1;,1;1-3-1;1-1-31;2-2-1;2-1-2;2-1-8;,1;1-1-1;2-2-1;2-1-31;,8;1-1-31;2-2-1;
+CCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,1;1-1-1;2-1-8;,1;1-1-1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-3-3;,3;1-2-3;2-1-2;2-2-3;2-1-8;,3;1-1-2;1-2-3;2-2-1;2-2-3;2-1-9;,2;1-1-1;1-1-3;1-1-9;2-1-1;2-2-3;,9;1-1-2;2-1-1;2-1-3;,1;1-1-1;1-1-2;2-2-3;2-1-9;,1;1-1-1;1-1-3;2-1-2;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-1-2;2-3-3;,3;1-3-3;2-1-1;2-4-3;,3;1-3-3;2-5-3;2-1-8;,3;1-3-3;2-5-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-3-3;2-4-3;
+O[C@@H](c1ccccc1)C#N,8;1-1-1;2-1-3;2-1-4;,1;1-1-3;1-1-4;1-1-8;2-2-3;2-1-7;,3;1-1-1;1-2-3;2-2-3;2-1-4;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,4;1-1-1;1-1-7;2-1-3;2-1-8;,7;1-1-4;2-1-1;
+CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O.[Na+],1;1-1-1;2-1-1;,1;1-2-1;2-1-1;,1;1-2-1;2-2-1;,1;1-2-1;2-2-1;2-1-8;,1;1-2-1;1-1-8;2-1-1;2-1-2;,1;1-1-1;1-1-2;2-1-1;2-1-2;2-1-8;,2;1-1-1;1-1-2;2-2-1;,1;1-1-1;1-1-2;2-1-1;2-1-2;,1;1-2-1;2-1-1;2-1-2;,1;1-1-1;1-1-2;2-1-1;2-2-32;,2;1-1-1;1-2-32;2-1-1;,32;1-1-2;2-1-1;2-1-32;,8;1-1-1;2-2-1;,21;
+CC1(OC1)c1ccc(cc1)Br,1;1-1-1;2-1-1;2-1-3;2-1-8;,1;1-2-1;1-1-3;1-1-8;2-1-1;2-2-3;2-1-8;,8;1-2-1;2-3-1;2-1-3;,1;1-1-1;1-1-8;2-2-1;2-1-3;2-1-8;,3;1-1-1;1-2-3;2-2-1;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-14;,3;1-2-3;1-1-14;2-2-3;,14;1-1-3;2-2-3;
+Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O,15;1-1-3;2-2-3;,3;1-2-3;1-1-15;2-2-3;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-3-3;,8;1-2-3;2-4-3;,3;1-2-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-1-15;2-2-32;,3;1-2-3;1-1-15;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-8;2-1-15;,2;1-1-3;1-2-32;2-2-3;,32;1-1-2;2-1-3;2-1-32;
+CC(C(C)(C)C)OP(=O)(F)C,1;1-1-1;2-1-1;2-1-8;,1;1-2-1;1-1-8;2-3-1;2-1-12;,1;1-4-1;2-1-1;2-1-8;,1;1-1-1;2-3-1;,8;1-1-1;1-1-12;2-3-1;2-1-9;2-1-16;,12;1-1-1;1-1-8;1-1-9;1-1-16;2-1-1;,9;1-1-12;2-1-1;2-1-8;2-1-16;,16;1-1-12;2-1-1;2-1-8;2-1-9;,1;1-1-12;2-1-8;2-1-9;2-1-16;
+COc1cccc(c1)N,1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;,3;1-2-3;2-2-3;2-1-8;2-1-19;,19;1-1-3;2-2-3;
+OC(=O)CP(=O)(O)C,32;1-1-2;2-1-1;2-1-32;,2;1-1-1;1-2-32;2-1-12;,1;1-1-2;1-1-12;2-1-1;2-1-8;2-1-9;2-2-32;,12;1-2-1;1-1-8;1-1-9;2-1-2;,9;1-1-12;2-2-1;2-1-8;,8;1-1-12;2-2-1;2-1-9;,1;1-1-12;2-1-1;2-1-8;2-1-9;
+Fc1ccc2c(c1)sc(n2)C(O)C,16;1-1-3;2-2-3;,3;1-2-3;1-1-16;2-2-3;,3;1-2-3;2-2-3;2-1-16;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-3-3;2-1-18;,3;1-2-3;1-1-18;2-3-3;2-1-11;,3;1-2-3;2-2-3;2-1-16;2-1-18;,18;1-2-3;2-1-1;2-2-3;2-1-11;,3;1-1-1;1-1-11;1-1-18;2-1-1;2-2-3;2-1-8;,11;1-2-3;2-1-1;2-2-3;2-1-18;,1;1-1-1;1-1-3;1-1-8;2-1-11;2-1-18;,8;1-1-1;2-1-1;2-1-3;,1;1-1-1;2-1-3;2-1-8;
+Clc1ccc(cc1)c1nc2c(o1)cccc2,15;1-1-3;2-2-3;,3;1-2-3;1-1-15;2-2-3;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;2-3-3;,3;1-3-3;2-2-3;2-1-9;2-1-11;,3;1-1-3;1-1-9;1-1-11;2-4-3;,11;1-2-3;2-3-3;2-1-9;,3;1-2-3;1-1-11;2-3-3;2-1-9;,3;1-2-3;1-1-9;2-3-3;2-1-11;,9;1-2-3;2-3-3;2-1-11;,3;1-2-3;2-2-3;2-1-9;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-11;
+Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl,15;1-1-2;2-1-2;,2;1-1-2;1-1-15;2-1-10;2-1-15;,2;1-1-2;1-1-10;1-1-15;2-1-1;2-1-15;,10;1-1-1;1-1-2;2-1-1;2-1-2;2-1-15;,1;1-1-1;1-1-10;2-2-2;2-1-28;,1;1-1-1;1-1-2;1-1-28;2-1-2;2-1-10;2-2-32;,2;1-1-1;1-2-32;2-1-1;2-1-28;,32;1-1-2;2-1-1;2-1-32;,28;1-1-1;1-1-2;2-2-1;2-1-2;2-1-9;,2;1-1-1;1-1-9;1-1-28;2-1-1;,9;1-1-2;2-1-1;2-1-28;,1;1-1-2;2-1-9;2-1-28;,15;1-1-2;2-1-2;2-1-10;
+c1ccc2c(c1)cc1c(c2)c2cnccc2cc1,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-2-3;2-4-3;,3;1-3-3;2-5-3;,3;1-3-3;2-4-3;2-1-11;,3;1-1-3;1-1-11;2-3-3;,11;1-2-3;2-2-3;,3;1-1-3;1-1-11;2-2-3;,3;1-2-3;2-2-3;2-1-11;
+Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2,8;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-2-3;2-1-6;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-3-3;2-4-3;2-1-6;,3;1-2-3;1-1-6;2-3-3;2-1-6;2-1-8;,6;1-1-3;1-1-6;2-3-3;,3;1-2-3;1-1-6;2-2-3;2-1-6;,3;1-2-3;2-2-3;2-1-6;,3;1-2-3;2-2-3;
+OCC=O,8;1-1-1;2-1-2;,1;1-1-2;1-1-8;2-1-9;,2;1-1-1;1-1-9;2-1-8;,9;1-1-2;2-1-1;
+CCCCN(CCCCO)N=O,1;1-1-1;2-1-1;,1;1-2-1;2-1-1;,1;1-2-1;2-1-1;2-1-19;,1;1-1-1;1-1-19;2-2-1;2-1-6;,19;1-2-1;1-1-6;2-2-1;2-1-9;,1;1-2-1;2-1-1;2-1-8;,1;1-1-1;1-1-8;2-1-1;,8;1-1-1;2-1-1;,6;1-1-9;1-1-19;2-2-1;,9;1-1-6;2-1-19;
+ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C)CCCl,15;1-1-1;2-1-1;,1;1-1-1;1-1-15;2-1-19;,1;1-1-1;1-1-19;2-1-1;2-1-3;2-1-15;,19;1-2-1;1-1-3;2-2-1;2-2-3;,3;1-2-3;1-1-19;2-2-1;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-3;,3;1-2-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-1-2;2-2-3;2-1-19;,2;1-1-2;1-1-3;2-1-2;2-2-3;,2;1-2-2;2-1-3;2-1-8;2-1-9;,2;1-1-2;1-1-8;1-1-9;2-1-1;2-1-2;,9;1-1-2;2-1-2;2-1-8;,8;1-1-1;1-1-2;2-2-1;2-1-2;2-1-9;,1;1-2-1;1-1-8;2-2-1;2-1-2;,1;1-2-1;2-2-1;2-1-8;,1;1-2-1;2-4-1;,1;1-4-1;2-5-1;,1;1-3-1;2-5-1;,1;1-2-1;2-3-1;2-1-8;,1;1-2-1;2-3-1;,1;1-3-1;2-6-1;,1;1-2-1;2-3-1;2-1-28;,1;1-3-1;1-1-28;2-3-1;2-1-2;,1;1-3-1;2-5-1;2-1-28;,1;1-2-1;2-2-1;2-1-2;,1;1-1-1;1-1-2;2-1-1;2-1-9;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-2-1;,9;1-1-2;2-1-1;2-1-28;,28;1-1-1;1-1-2;2-4-1;2-1-9;,1;1-1-1;2-2-1;2-1-28;,1;1-1-1;2-3-1;
+Clc1cccc(n1)Cl,15;1-1-3;2-1-3;2-1-11;,3;1-1-3;1-1-11;1-1-15;2-2-3;,3;1-2-3;2-1-3;2-1-11;2-1-15;,3;1-2-3;2-2-3;,11;1-2-3;2-2-3;2-2-15;
+CCl,1;1-1-15;,15;1-1-1;
+OC(=O)c1ccc(c2c1snn2)O,32;1-1-2;2-1-3;2-1-32;,2;1-1-3;1-2-32;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-1-18;2-2-32;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-2-3;2-1-8;2-1-11;2-1-18;,3;1-2-3;1-1-18;2-1-2;2-2-3;2-2-11;,18;1-1-3;1-1-11;2-2-3;2-1-11;,11;1-1-11;1-1-18;2-2-3;,11;1-1-3;1-1-11;2-2-3;2-1-18;,8;1-1-3;2-2-3;
+CCOC(=O)N(CCCC(=O)c1cccnc1)N=O,1;1-1-1;2-1-8;,1;1-1-1;1-1-8;2-1-2;,8;1-1-1;1-1-2;2-1-1;2-1-9;2-1-28;,2;1-1-8;1-1-9;1-1-28;2-2-1;2-1-6;,9;1-1-2;2-1-8;2-1-28;,28;1-1-1;1-1-2;1-1-6;2-1-1;2-1-8;2-2-9;,1;1-1-1;1-1-28;2-1-1;2-1-2;2-1-6;,1;1-2-1;2-1-2;2-1-28;,1;1-1-1;1-1-2;2-1-1;2-1-3;2-1-9;,2;1-1-1;1-1-3;1-1-9;2-1-1;2-2-3;,9;1-1-2;2-1-1;2-1-3;,3;1-1-2;1-2-3;2-1-1;2-1-3;2-1-9;2-1-11;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-1-3;2-1-11;,3;1-1-3;1-1-11;2-2-3;,11;1-2-3;2-2-3;,3;1-1-3;1-1-11;2-1-2;2-2-3;,6;1-1-9;1-1-28;2-1-1;2-1-2;,9;1-1-6;2-1-28;
+CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C,1;1-1-1;2-1-8;,1;1-1-1;1-1-8;2-1-1;,8;1-2-1;2-2-1;2-1-8;,1;1-1-1;1-2-8;2-3-1;2-2-3;,8;1-1-1;1-1-3;2-1-1;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-2-1;2-2-3;,3;1-1-1;1-2-3;2-3-1;2-2-3;2-1-8;,1;1-3-1;1-1-3;2-2-3;2-2-8;,1;1-1-1;2-2-1;2-1-3;,3;1-2-3;2-1-1;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-2-3;2-1-30;,3;1-2-3;2-2-3;2-1-8;,8;1-1-3;1-1-30;2-1-1;2-2-3;2-2-9;,30;1-1-1;1-1-8;1-2-9;2-1-3;,9;1-1-30;2-1-1;2-1-8;2-1-9;,1;1-1-30;2-1-8;2-2-9;
+COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O,1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-2-8;,3;1-2-3;1-1-8;2-2-3;2-1-8;,8;1-1-3;2-2-3;,3;1-2-3;2-2-3;2-1-8;2-1-9;,3;1-2-3;1-1-9;2-4-3;,3;1-3-3;2-3-3;2-1-8;2-2-9;,3;1-2-3;1-1-8;2-3-3;2-1-8;,3;1-2-3;1-1-9;2-3-3;,9;1-1-3;2-2-3;,3;1-2-3;2-2-3;2-2-9;,9;1-2-3;2-4-3;,3;1-3-3;2-3-3;2-1-9;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-2-3;
+Clc1cccc(c1)NC(=O)N(C)C,15;1-1-3;2-2-3;,3;1-2-3;1-1-15;2-2-3;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;1-1-28;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-15;2-1-28;,28;1-1-2;1-1-3;2-2-3;2-1-9;2-1-28;,2;1-1-9;1-2-28;2-2-1;2-1-3;,9;1-1-2;2-2-28;,28;1-2-1;1-1-2;2-1-9;2-1-28;,1;1-1-28;2-1-1;2-1-2;
+CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,1;1-1-1;2-1-1;2-1-5;,1;1-2-1;1-1-5;2-1-1;2-1-19;,5;1-2-1;2-3-1;,1;1-1-1;1-1-5;2-1-1;2-1-19;,1;1-1-1;1-1-19;2-1-1;2-1-3;2-1-5;,19;1-2-1;1-1-3;2-2-1;2-2-3;,1;1-1-1;1-1-19;2-2-1;2-1-3;2-1-5;,3;1-2-3;1-1-19;2-2-1;2-2-3;2-1-16;,3;1-2-3;2-2-3;2-1-11;2-1-19;,3;1-2-3;1-1-11;2-5-3;,11;1-3-3;2-5-3;,3;1-1-3;1-1-11;2-1-2;2-3-3;,3;1-1-2;1-2-3;2-1-3;2-1-9;2-1-11;2-2-32;,3;1-2-3;1-1-9;2-1-2;2-3-3;,9;1-1-3;2-2-3;,3;1-3-3;2-3-3;2-1-9;2-1-11;,3;1-2-3;2-3-3;2-1-16;,3;1-2-3;1-1-16;2-2-3;2-1-19;,16;1-1-3;2-2-3;,2;1-1-3;1-2-32;2-2-3;,32;1-1-2;2-1-3;2-1-32;,3;1-2-3;1-1-11;2-4-3;2-1-16;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;2-2-3;2-1-16;,3;1-2-3;1-1-16;2-2-3;,3;1-2-3;2-2-3;2-2-16;,3;1-2-3;1-1-16;2-2-3;2-1-11;
+CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O,1;1-1-1;2-1-1;2-1-8;,1;1-2-1;1-1-8;2-1-1;2-1-2;,1;1-2-1;2-2-1;2-1-8;,1;1-2-1;2-1-1;2-1-2;,1;1-1-1;1-1-2;2-2-1;2-1-9;,2;1-2-1;1-1-9;2-2-1;,9;1-1-2;2-2-1;,1;1-2-1;2-2-1;,1;1-2-1;2-1-1;2-1-3;,1;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-1-1;2-2-3;2-2-8;2-1-9;,2;1-1-3;1-1-8;1-1-9;2-1-1;2-2-3;,9;1-1-2;2-1-3;2-1-8;,8;1-1-1;1-1-2;2-2-1;2-1-3;2-1-9;,3;1-2-3;1-1-8;2-1-2;2-2-3;,8;1-1-3;2-2-3;,3;1-2-3;2-2-3;2-2-8;,3;1-2-3;1-1-8;2-2-3;,3;1-2-3;2-1-1;2-2-3;2-1-8;
+CCc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,1;1-1-1;2-1-3;,1;1-1-1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-1;2-3-3;,3;1-1-1;1-2-3;2-2-1;2-3-3;2-1-8;,1;1-1-1;1-1-3;1-1-8;2-1-1;2-3-3;2-1-8;,8;1-2-1;2-2-1;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-3-3;2-1-8;,3;1-3-3;2-1-1;2-4-3;,3;1-2-3;2-4-3;,3;1-3-3;2-4-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;
+O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2,9;1-1-2;2-1-2;2-1-3;,2;1-1-2;1-1-3;1-1-9;2-3-3;2-1-6;,3;1-1-2;1-2-3;2-1-2;2-2-3;2-1-6;2-1-9;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-6;,3;1-2-3;1-1-6;2-2-2;2-2-3;,6;1-1-2;1-1-3;2-1-2;2-3-3;,2;1-1-2;1-1-3;1-1-6;2-3-3;2-1-9;2-1-11;,3;1-1-2;1-1-3;1-1-11;2-1-2;2-2-3;2-1-6;2-1-8;,11;1-2-3;2-1-2;2-3-3;,3;1-2-3;1-1-11;2-4-3;,3;1-3-3;2-3-3;2-1-8;2-1-11;,3;1-2-3;1-1-8;2-1-2;2-2-3;2-1-11;,8;1-1-3;2-2-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;2-1-11;
+OCCBr,8;1-1-1;2-1-1;,1;1-1-1;1-1-8;2-1-14;,1;1-1-1;1-1-14;2-1-8;,14;1-1-1;2-1-1;
+N#CCC[C@H](C#N)C,7;1-1-4;2-1-1;,4;1-1-1;1-1-7;2-1-1;,1;1-1-1;1-1-4;2-1-1;2-1-7;,1;1-2-1;2-1-1;2-2-4;,1;1-2-1;1-1-4;2-1-1;2-1-7;,4;1-1-1;1-1-7;2-2-1;,1;1-1-1;2-1-1;2-1-4;
+ClNc1nc(NCl)nc(n1)NCl,15;1-1-19;2-1-3;,19;1-1-3;1-1-15;2-2-11;,3;1-2-11;1-1-19;2-2-3;2-1-15;,11;1-2-3;2-2-11;2-2-19;
+COC(=O)c1ccc(cc1)O,1;1-1-8;2-1-2;,8;1-1-1;1-1-2;2-1-3;2-1-9;,2;1-1-3;1-1-8;1-1-9;2-1-1;2-2-3;,9;1-1-2;2-1-3;2-1-8;,3;1-1-2;1-2-3;2-2-3;2-1-8;2-1-9;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-2-3;,8;1-1-3;2-2-3;
+O=C1C=CC(=NC(=O)C)C=C1,9;1-1-2;2-2-2;,2;1-2-2;1-1-9;2-2-2;,2;1-2-2;2-2-2;2-1-9;,2;1-2-2;2-2-2;2-1-28;,2;1-2-2;1-1-28;2-3-2;,28;1-2-2;2-1-1;2-2-2;2-1-9;,2;1-1-1;1-1-9;1-1-28;2-1-2;,9;1-1-2;2-1-1;2-1-28;,1;1-1-2;2-1-9;2-1-28;
+COc1ccc(cc1)C(=O)C1OC1c1ccccc1,1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-1-1;2-2-3;2-1-9;,2;1-1-1;1-1-3;1-1-9;2-1-1;2-2-3;2-1-8;,9;1-1-2;2-1-1;2-1-3;,1;1-1-1;1-1-2;1-1-8;2-1-1;2-2-3;2-1-8;2-1-9;,8;1-2-1;2-2-1;2-1-2;2-1-3;,1;1-1-1;1-1-3;1-1-8;2-1-1;2-1-2;2-2-3;2-1-8;,3;1-1-1;1-2-3;2-1-1;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;
+Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C,16;1-1-3;2-2-3;,3;1-2-3;1-1-16;2-2-3;,3;1-2-3;2-2-3;2-1-16;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-11;,1;1-1-3;1-1-11;2-4-3;,11;1-1-1;1-2-3;2-3-3;2-1-11;2-1-19;,3;1-2-11;1-1-19;2-3-1;2-2-3;,11;1-2-3;2-2-3;2-1-11;2-1-19;,3;1-2-3;1-1-11;2-3-3;2-1-11;,3;1-2-3;1-1-11;2-1-1;2-3-3;2-1-11;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;2-2-3;,19;1-2-1;1-1-3;2-2-1;2-2-11;,1;1-1-1;1-1-19;2-2-1;2-1-3;,1;1-2-1;2-1-1;2-2-19;,1;1-2-1;1-1-19;2-3-1;2-1-3;,3;1-2-11;1-1-19;2-2-1;2-2-3;,11;1-2-3;2-1-3;2-1-11;2-1-19;,3;1-1-3;1-1-11;2-2-3;,3;1-2-3;2-1-8;2-2-11;,3;1-1-3;1-1-8;1-1-11;2-2-3;,11;1-2-3;2-1-3;2-1-8;2-1-11;2-1-19;,8;1-1-3;2-1-3;2-1-11;,1;1-1-19;2-1-1;2-1-3;
+Oc1ccc2c(c1)nc([nH]2)N,8;1-1-3;2-2-3;,3;1-2-3;1-1-8;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-3-3;2-1-11;,3;1-2-3;2-2-3;2-1-8;2-1-11;,11;1-2-3;2-2-3;2-1-11;2-1-19;,3;1-2-11;1-1-19;2-2-3;,19;1-1-3;2-2-11;
+O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O,9;1-1-2;2-1-3;2-1-28;,2;1-1-3;1-1-9;1-1-28;2-2-3;2-1-28;,3;1-1-2;1-2-3;2-2-3;2-1-9;2-1-28;,3;1-2-3;2-1-2;2-2-3;,3;1-1-2;1-2-3;2-1-1;2-2-3;2-1-9;,2;1-1-1;1-1-3;1-1-9;2-2-3;,9;1-1-2;2-1-1;2-1-3;,1;1-1-2;2-1-3;2-1-9;,28;1-1-2;1-1-28;2-1-1;2-1-2;2-1-3;2-1-9;,28;1-1-1;1-1-2;1-1-28;2-3-1;2-1-2;2-1-3;2-1-9;,1;1-3-1;1-1-28;2-1-2;2-1-28;,1;1-1-1;2-2-1;2-1-28;,2;1-1-3;1-1-9;1-1-28;2-1-1;2-2-3;2-1-28;,3;1-2-3;2-2-2;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-2-32;,2;1-1-3;1-2-32;2-2-3;,32;1-1-2;2-1-3;2-1-32;
+Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,8;1-1-3;2-1-3;2-1-11;,3;1-1-3;1-1-8;1-1-11;2-2-3;,3;1-2-3;2-2-8;2-2-11;,3;1-1-3;1-1-8;1-1-11;2-2-3;2-1-11;,11;1-2-3;1-1-11;2-2-3;2-1-8;2-2-11;,3;1-3-11;2-3-3;2-1-11;,11;1-2-3;2-1-3;2-1-8;2-2-11;,11;1-2-3;2-3-11;2-1-30;,3;1-2-11;1-1-30;2-1-3;2-2-9;2-1-11;2-1-19;,11;1-1-3;1-1-11;2-2-3;2-1-11;2-1-30;,30;1-1-3;1-2-9;1-1-19;2-1-3;2-2-11;,9;1-1-30;2-1-3;2-1-9;2-1-19;,19;1-1-3;1-1-30;2-3-3;2-2-9;,3;1-2-3;1-1-19;2-2-3;2-2-15;2-1-30;,3;1-2-3;1-1-15;2-2-3;2-1-19;,15;1-1-3;2-2-3;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-1-1;2-2-3;2-1-19;,1;1-1-3;2-2-3;
+c1ccc2c(n1)c1ccc3c(c1cc2)nccc3,3;1-1-3;1-1-11;2-2-3;,3;1-2-3;2-1-3;2-1-11;,3;1-2-3;2-3-3;,3;1-3-3;2-3-3;2-1-11;,3;1-2-3;1-1-11;2-5-3;,11;1-2-3;2-3-3;,3;1-3-3;2-4-3;2-1-11;
+C/C(=N\O)/CC,1;1-1-2;2-1-1;2-1-6;,2;1-2-1;1-1-6;2-1-1;2-1-9;,6;1-1-2;1-1-9;2-2-1;,9;1-1-6;2-1-2;,1;1-1-1;1-1-2;2-1-1;2-1-6;,1;1-1-1;2-1-2;
+OCCN(C(=O)Nc1ccccc1)C,8;1-1-1;2-1-1;,1;1-1-1;1-1-8;2-1-28;,1;1-1-1;1-1-28;2-1-1;2-1-2;2-1-8;,28;1-2-1;1-1-2;2-1-1;2-1-9;2-1-28;,2;1-1-9;1-2-28;2-2-1;2-1-3;,9;1-1-2;2-2-28;,28;1-1-2;1-1-3;2-2-3;2-1-9;2-1-28;,3;1-2-3;1-1-28;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-2-3;,1;1-1-28;2-1-1;2-1-2;
+c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-5-3;,3;1-3-3;2-4-3;,3;1-3-3;2-1-1;2-4-3;,3;1-2-3;2-4-3;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-3-3;2-1-8;,3;1-3-3;2-2-1;2-4-3;,3;1-1-1;1-2-3;2-1-1;2-4-3;2-1-8;,1;1-1-1;1-1-3;1-1-8;2-1-1;2-3-3;2-1-8;,8;1-2-1;2-2-1;2-2-3;
+CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,1;1-1-1;2-1-1;,1;1-2-1;2-1-1;,1;1-2-1;2-2-1;,1;1-2-1;2-1-1;2-1-2;,1;1-1-1;1-1-2;2-1-1;2-1-8;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-2-1;,9;1-1-2;2-1-1;2-1-8;,8;1-1-1;1-1-2;2-3-1;2-1-9;,1;1-2-1;1-1-8;2-1-2;2-2-8;,1;1-1-1;1-1-8;2-1-1;2-1-2;2-1-8;,8;1-1-1;1-1-2;2-2-1;2-1-9;
+Cc1ccc(cc1/N=[N+](/c1cc(ccc1C)[N+](=O)[O-])\[O-])[N+](=O)[O-],1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-6;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,3;1-2-3;2-2-3;2-1-6;2-1-19;,3;1-2-3;1-1-6;2-1-1;2-2-3;2-1-31;,6;1-1-3;1-1-31;2-3-3;2-1-32;,31;1-1-3;1-1-6;1-1-32;2-3-3;,3;1-2-3;1-1-31;2-1-1;2-2-3;2-1-6;2-1-32;,3;1-2-3;2-2-3;2-1-19;2-1-31;,3;1-1-1;1-2-3;2-2-3;2-1-31;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;,32;1-1-31;2-1-3;2-1-6;
+CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,1;1-1-10;2-1-1;,10;1-2-1;2-1-1;,1;1-1-1;1-1-10;2-1-1;2-1-2;,1;1-1-1;1-1-2;2-1-9;2-1-10;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-3-1;,9;1-1-2;2-1-1;2-1-28;,28;1-2-1;1-1-2;2-2-1;2-1-2;2-1-3;2-1-9;2-1-10;,1;1-1-1;1-1-2;1-1-28;2-1-1;2-1-2;2-1-10;2-2-32;,1;1-1-1;1-1-10;2-1-1;2-1-2;2-1-28;,10;1-2-1;2-1-1;2-1-3;2-1-28;,1;1-1-3;1-1-10;1-1-28;2-2-1;2-1-2;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-8;2-1-10;2-1-28;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-2-3;,8;1-1-3;2-2-3;,2;1-1-1;1-2-32;2-1-1;2-1-28;,32;1-1-2;2-1-1;2-1-32;
+Cc1ccccc1N,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-1-1;2-2-3;,19;1-1-3;2-2-3;
+Cc1cc(C)c(c(c1N)C)N,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-2-1;2-2-3;,3;1-2-3;1-1-19;2-2-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-2-19;,19;1-1-3;2-2-3;
+O=C1c2ccccc2-c2c1c1ccccc1cc2,9;1-1-2;2-2-3;,2;1-2-3;1-1-9;2-4-3;,3;1-1-2;1-2-3;2-4-3;2-1-9;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-1-2;2-4-3;,3;1-1-2;1-2-3;2-5-3;2-1-9;,3;1-3-3;2-4-3;
+O=NN1CCC(=O)NC1=O,9;1-1-6;2-1-28;,6;1-1-9;1-1-28;2-1-1;2-1-2;,28;1-1-1;1-1-2;1-1-6;2-1-1;2-2-9;2-1-28;,1;1-1-1;1-1-28;2-2-2;2-1-6;,1;1-1-1;1-1-2;2-1-9;2-2-28;,2;1-1-1;1-1-9;1-1-28;2-1-1;2-1-2;,9;1-1-2;2-1-1;2-1-28;,28;1-2-2;2-1-1;2-2-9;2-1-28;,2;1-1-9;1-2-28;2-1-1;2-1-2;2-1-6;,9;1-1-2;2-2-28;
+BrCCOC(=O)CC(C(=O)OCCBr)O,14;1-1-1;2-1-1;,1;1-1-1;1-1-14;2-1-8;,1;1-1-1;1-1-8;2-1-2;2-1-14;,8;1-1-1;1-1-2;2-2-1;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-2-1;,9;1-1-2;2-1-1;2-1-8;,1;1-1-1;1-1-2;2-1-2;2-2-8;2-1-9;,1;1-1-1;1-1-2;1-1-8;2-1-2;2-1-8;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-2-1;2-1-8;,8;1-1-1;2-1-1;2-1-2;
+Fc1cc(F)c2c(c1)nccc2,16;1-1-3;2-2-3;,3;1-2-3;1-1-16;2-2-3;,3;1-2-3;2-2-3;2-2-16;,3;1-2-3;1-1-16;2-3-3;,3;1-3-3;2-3-3;2-1-11;2-1-16;,3;1-2-3;1-1-11;2-4-3;,3;1-2-3;2-2-3;2-1-11;2-1-16;,11;1-2-3;2-3-3;,3;1-1-3;1-1-11;2-2-3;,3;1-2-3;2-1-3;2-1-11;,3;1-2-3;2-3-3;
+NCC=C,5;1-1-1;2-1-2;,1;1-1-2;1-1-5;2-1-2;,2;1-1-1;1-1-2;2-1-5;,2;1-1-2;2-1-1;
+O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)OC,9;1-1-2;2-1-28;,2;1-1-9;1-1-28;2-1-1;2-1-3;,28;1-1-1;1-1-2;1-1-3;2-1-1;2-2-3;2-1-9;,1;1-1-1;1-1-28;2-1-2;2-2-3;,1;1-1-1;1-1-3;2-2-3;2-1-28;,3;1-1-1;1-2-3;2-1-1;2-3-3;,3;1-3-3;2-1-1;2-4-3;2-1-28;,3;1-2-3;1-1-28;2-1-1;2-1-2;2-3-3;,3;1-2-3;2-3-3;2-1-28;,3;1-3-3;2-4-3;,3;1-2-3;2-3-3;,3;1-2-3;2-2-3;,3;1-3-3;2-5-3;,3;1-3-3;2-5-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-3-3;2-1-8;,3;1-2-3;1-1-8;2-1-1;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;2-1-8;,8;1-1-1;1-1-3;2-2-3;,1;1-1-8;2-1-3;
+CCCCCCCCC(=O)OCC=C,1;1-1-1;2-1-1;,1;1-2-1;2-1-1;,1;1-2-1;2-2-1;,1;1-2-1;2-1-1;2-1-2;,1;1-1-1;1-1-2;2-1-1;2-1-8;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-2-1;,9;1-1-2;2-1-1;2-1-8;,8;1-1-1;1-1-2;2-1-1;2-1-2;2-1-9;,1;1-1-2;1-1-8;2-2-2;,2;1-1-1;1-1-2;2-1-8;,2;1-1-2;2-1-1;
+O=c1oc2cccc3c2c2c1cccc2cc3,9;1-1-3;2-1-3;2-1-9;,3;1-1-3;1-2-9;2-3-3;,9;1-2-3;2-3-3;2-1-9;,3;1-2-3;1-1-9;2-4-3;,3;1-2-3;2-2-3;2-1-9;,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-3-3;2-5-3;2-1-9;,3;1-3-3;2-6-3;,3;1-3-3;2-3-3;2-2-9;
+O=C1C=CC(=O)C=C1,9;1-1-2;2-2-2;,2;1-2-2;1-1-9;2-2-2;,2;1-2-2;2-2-2;2-1-9;
+ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)CCCCCCc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,15;1-1-1;2-1-1;,1;1-1-1;1-1-15;2-1-19;,1;1-1-1;1-1-19;2-1-1;2-1-3;2-1-15;,19;1-2-1;1-1-3;2-2-1;2-2-3;,3;1-2-3;1-1-19;2-2-1;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-3-3;,3;1-3-3;2-2-3;2-2-11;,3;1-1-3;1-2-11;2-4-3;,11;1-2-3;2-3-3;2-1-11;,3;1-2-3;1-1-11;2-3-3;2-1-11;,3;1-2-3;2-1-1;2-2-3;2-1-11;,3;1-1-1;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-11;,1;1-1-1;1-1-3;2-1-1;2-2-3;,1;1-2-1;2-1-1;2-1-3;,1;1-2-1;2-2-1;,1;1-1-1;1-1-3;2-1-1;2-2-11;,3;1-1-1;1-2-11;2-1-1;2-2-3;,11;1-2-3;2-1-1;2-2-3;2-1-11;,3;1-2-3;2-2-3;2-1-11;2-1-19;,1;1-1-1;1-1-19;2-1-1;2-1-3;2-1-5;,1;1-1-1;1-1-5;2-2-1;2-1-19;,5;1-3-1;2-2-1;,1;1-1-5;2-2-1;
+[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,32;1-1-19;2-1-3;2-1-9;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-3-3;,3;1-3-3;2-5-3;,3;1-3-3;2-6-3;,3;1-2-3;2-3-3;2-1-19;,3;1-2-3;2-4-3;,3;1-3-3;2-4-3;,3;1-2-3;2-2-3;
+Cc1ncc(nc1)C,1;1-1-3;2-1-3;2-1-11;,3;1-1-1;1-1-3;1-1-11;2-1-3;2-1-11;,11;1-2-3;2-1-1;2-2-3;,3;1-1-3;1-1-11;2-1-1;2-1-3;2-1-11;
+CNC(=O)ONC(=O)NC,1;1-1-28;2-1-2;,28;1-1-1;1-1-2;2-1-8;2-1-9;,2;1-1-8;1-1-9;1-1-28;2-1-1;2-1-28;,9;1-1-2;2-1-8;2-1-28;,8;1-1-2;1-1-28;2-1-2;2-1-9;2-1-28;,28;1-1-2;1-1-8;2-1-2;2-1-9;2-1-28;,2;1-1-9;1-2-28;2-1-1;2-1-8;,9;1-1-2;2-2-28;,28;1-1-1;1-1-2;2-1-9;2-1-28;
+CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C,1;1-1-1;2-1-1;,1;1-2-1;2-1-1;,1;1-2-1;2-1-1;2-1-28;,1;1-1-1;1-1-28;2-1-1;2-1-2;,28;1-1-1;1-1-2;2-1-1;2-1-9;2-1-28;,2;1-1-9;1-2-28;2-1-1;2-1-30;,9;1-1-2;2-2-28;,28;1-1-2;1-1-30;2-1-3;2-3-9;2-1-28;,30;1-1-3;1-2-9;1-1-28;2-1-2;2-2-3;,9;1-1-30;2-1-3;2-1-9;2-1-28;,3;1-2-3;1-1-30;2-2-3;2-2-9;2-1-28;,3;1-2-3;2-2-3;2-1-30;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-2-3;,1;1-1-3;2-2-3;
+Cc1cc2ncccc2c2c1n(C)c(n2)N,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-11;,3;1-2-3;2-1-1;2-2-3;2-1-11;,3;1-2-3;1-1-11;2-4-3;,11;1-2-3;2-3-3;,3;1-1-3;1-1-11;2-2-3;,3;1-2-3;2-1-3;2-1-11;,3;1-2-3;2-3-3;,3;1-3-3;2-3-3;2-2-11;,3;1-2-3;1-1-11;2-4-3;2-1-11;,3;1-2-3;1-1-11;2-2-1;2-3-3;2-1-11;,11;1-1-1;1-2-3;2-2-3;2-1-11;2-1-19;,1;1-1-11;2-2-3;,3;1-2-11;1-1-19;2-1-1;2-2-3;,11;1-2-3;2-2-3;2-1-11;2-1-19;,19;1-1-3;2-2-11;
+O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2,8;1-1-1;2-1-1;2-1-3;,1;1-1-1;1-1-3;1-1-8;2-1-1;2-2-3;2-1-8;,1;1-2-1;1-1-8;2-1-1;2-1-3;2-2-8;,8;1-1-1;2-2-1;,1;1-2-1;1-1-8;2-2-1;2-2-3;2-2-8;,8;1-2-1;2-3-1;2-2-3;,1;1-1-1;1-2-3;1-1-8;2-2-1;2-4-3;2-1-8;,3;1-1-1;1-2-3;2-2-1;2-4-3;2-1-8;,3;1-1-1;1-2-3;2-2-1;2-2-3;2-1-8;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-1-1;2-4-3;,3;1-3-3;2-1-1;2-5-3;,3;1-1-1;1-2-3;2-1-1;2-4-3;2-1-8;,3;1-3-3;2-4-3;,3;1-3-3;2-5-3;
+O=c1cc(n(n1c1ccccc1)C)C,9;1-1-3;2-1-3;2-1-11;,3;1-1-3;1-1-9;1-1-11;2-2-3;2-1-11;,3;1-2-3;2-1-1;2-1-9;2-2-11;,3;1-1-1;1-1-3;1-1-11;2-1-1;2-1-3;2-1-11;,11;1-1-1;1-1-3;1-1-11;2-1-1;2-3-3;,11;1-2-3;1-1-11;2-1-1;2-4-3;2-1-9;,3;1-2-3;1-1-11;2-3-3;2-1-11;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;2-2-3;,1;1-1-11;2-1-3;2-1-11;,1;1-1-3;2-1-3;2-1-11;
+NC(=O)OC1CO1,28;1-1-2;2-1-8;2-1-9;,2;1-1-8;1-1-9;1-1-28;2-1-1;,9;1-1-2;2-1-8;2-1-28;,8;1-1-1;1-1-2;2-1-1;2-1-8;2-1-9;2-1-28;,1;1-1-1;1-2-8;2-1-1;2-1-2;2-1-8;,1;1-1-1;1-1-8;2-1-1;2-2-8;,8;1-2-1;2-2-1;2-1-8;
+CNC(=O)Oc1cccc2c1OC(C2O)(C)C,1;1-1-28;2-1-2;,28;1-1-1;1-1-2;2-1-8;2-1-9;,2;1-1-8;1-1-9;1-1-28;2-1-1;2-1-3;,9;1-1-2;2-1-8;2-1-28;,8;1-1-2;1-1-3;2-2-3;2-1-9;2-1-28;,3;1-2-3;1-1-8;2-1-2;2-2-3;2-1-8;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-2-3;2-2-8;,3;1-2-3;1-1-8;2-2-1;2-2-3;2-1-8;,8;1-1-1;1-1-3;2-3-1;2-2-3;,1;1-3-1;1-1-8;2-2-3;2-1-8;,1;1-1-1;1-1-3;1-1-8;2-2-1;2-2-3;2-1-8;,8;1-1-1;2-1-1;2-1-3;,1;1-1-1;2-2-1;2-1-8;
+O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1,9;1-1-2;2-1-1;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-4-1;,28;1-2-1;1-1-2;2-2-1;2-1-2;2-1-9;,1;1-1-2;1-1-28;2-1-1;2-1-2;2-1-9;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-2-1;2-1-28;,28;1-2-1;1-1-2;2-3-1;2-1-3;2-1-9;,1;1-1-1;1-1-3;1-1-28;2-1-1;2-1-2;2-2-3;2-1-28;,1;1-1-1;1-1-28;2-1-1;2-1-2;2-1-3;2-1-28;,3;1-1-1;1-2-3;2-2-1;2-2-3;2-1-28;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-1-1;1-2-3;2-2-1;2-2-3;,1;1-1-1;1-1-3;2-2-3;2-1-28;,1;1-1-1;1-1-28;2-1-1;2-1-2;2-1-3;,1;1-2-1;1-1-2;2-2-1;2-1-9;2-1-28;,1;1-2-1;2-2-1;2-1-2;,1;1-2-1;2-2-1;
+ClC(Cl)Cl,15;1-1-1;2-2-15;,1;1-3-15;
+CN=C=S,1;1-1-6;2-1-4;,6;1-1-1;1-1-4;2-1-18;,4;1-1-6;1-1-18;2-1-1;,18;1-1-4;2-1-6;
+CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1,1;1-1-1;2-1-1;,1;1-2-1;2-1-1;,1;1-2-1;2-2-1;,1;1-2-1;2-1-1;2-2-2;,1;1-1-1;1-2-2;2-1-1;2-2-9;2-2-28;,2;1-1-1;1-1-9;1-1-28;2-1-1;2-1-2;2-1-3;2-1-28;,9;1-1-2;2-1-1;2-1-28;,28;1-1-2;1-1-3;1-1-28;2-1-1;2-1-2;2-3-3;2-1-9;,3;1-2-3;1-1-28;2-1-2;2-2-3;2-1-28;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-2-3;
+ClCC#N,15;1-1-1;2-1-4;,1;1-1-4;1-1-15;2-1-7;,4;1-1-1;1-1-7;2-1-15;,7;1-1-4;2-1-1;
+CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,1;1-1-1;2-1-2;2-1-8;,1;1-1-1;1-1-2;1-1-8;2-1-2;2-1-9;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-1-1;2-1-2;2-1-8;,9;1-1-2;2-1-1;2-1-28;,28;1-2-2;2-1-1;2-1-9;2-2-32;,2;1-1-28;1-2-32;2-1-2;,32;1-1-2;2-1-28;2-1-32;,8;1-1-1;1-1-2;2-1-1;2-1-2;2-1-9;2-1-28;,2;1-1-8;1-1-9;1-1-28;2-1-1;2-1-3;,9;1-1-2;2-1-8;2-1-28;,28;1-1-2;1-1-3;2-2-3;2-1-8;2-1-9;,3;1-2-3;1-1-28;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-2-3;
+CN(CCNC(=O)c1cccc2c1sc1ccccc1c2=O)C,1;1-1-5;2-2-1;,5;1-3-1;2-1-1;,1;1-1-1;1-1-5;2-2-1;2-1-28;,1;1-1-1;1-1-28;2-1-2;2-1-5;,28;1-1-1;1-1-2;2-1-1;2-1-3;2-1-9;,2;1-1-3;1-1-9;1-1-28;2-1-1;2-2-3;,9;1-1-2;2-1-3;2-1-28;,3;1-1-2;1-2-3;2-2-3;2-1-9;2-1-18;2-1-28;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-3-3;2-1-9;2-1-18;,3;1-2-3;1-1-18;2-1-2;2-4-3;,18;1-2-3;2-4-3;,3;1-2-3;1-1-18;2-4-3;,3;1-2-3;2-2-3;2-1-18;,3;1-2-3;1-1-9;2-4-3;,9;1-1-3;2-2-3;
+Clc1ccc(cc1)S(=O)(=O)C,15;1-1-3;2-2-3;,3;1-2-3;1-1-15;2-2-3;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;2-2-3;2-1-30;,3;1-2-3;1-1-30;2-1-1;2-2-3;2-2-9;,30;1-1-1;1-1-3;1-2-9;2-2-3;,9;1-1-30;2-1-1;2-1-3;2-1-9;,1;1-1-30;2-1-3;2-2-9;
+Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,19;1-1-3;2-1-3;2-1-11;,3;1-1-3;1-1-11;1-1-19;2-2-3;2-1-11;,11;1-2-3;2-1-3;2-1-11;2-1-19;,3;1-2-11;2-2-3;,11;1-2-3;2-1-3;2-2-11;,3;1-1-3;1-2-11;2-1-1;2-3-3;2-1-11;,3;1-2-3;1-1-11;2-1-3;2-3-11;2-1-19;,11;1-2-3;2-2-3;2-1-11;,3;1-2-11;2-1-1;2-2-3;,11;1-1-1;1-2-3;2-4-3;2-2-11;,1;1-3-3;1-1-11;2-8-3;,3;1-1-1;1-2-3;2-4-3;2-1-11;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;
+CCCC(=C)C=O,1;1-1-1;2-1-1;,1;1-2-1;2-1-2;,1;1-1-1;1-1-2;2-1-1;2-2-2;,2;1-1-1;1-2-2;2-1-1;2-1-9;,2;1-1-2;2-1-1;2-1-2;,2;1-1-2;1-1-9;2-1-1;2-1-2;,9;1-1-2;2-1-2;
+CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C,1;1-1-2;2-1-9;2-1-28;,2;1-1-1;1-1-9;1-1-28;2-1-3;,9;1-1-2;2-1-1;2-1-28;,28;1-1-2;1-1-3;2-1-1;2-2-3;2-1-9;,3;1-2-3;1-1-28;2-1-2;2-2-3;,3;1-2-3;2-2-3;2-1-28;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-3-3;,1;1-2-3;2-4-3;
+CCOc1cccc(c1)N,1;1-1-1;2-1-8;,1;1-1-1;1-1-8;2-1-3;,8;1-1-1;1-1-3;2-1-1;2-2-3;,3;1-2-3;1-1-8;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-8;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;,3;1-2-3;2-2-3;2-1-8;2-1-19;,19;1-1-3;2-2-3;
+CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1OC(=O)C(=C1O)O)O,1;1-1-1;2-1-1;,1;1-2-1;2-1-1;,1;1-2-1;2-2-1;,1;1-2-1;2-1-1;2-1-2;,1;1-1-1;1-1-2;2-1-1;2-1-8;2-1-9;,2;1-1-1;1-1-8;1-1-9;2-2-1;,9;1-1-2;2-1-1;2-1-8;,8;1-1-1;1-1-2;2-2-1;2-1-9;,1;1-1-1;1-1-8;2-1-1;2-1-2;2-1-8;,1;1-2-1;1-1-8;2-1-2;2-2-8;,1;1-1-1;1-1-2;1-1-8;2-1-1;2-2-2;2-1-8;2-1-9;,8;1-1-1;1-1-2;2-1-1;2-2-2;2-1-9;,2;1-1-2;1-1-8;1-1-9;2-1-1;2-1-2;2-1-9;,9;1-1-2;2-1-2;2-1-8;,2;1-2-2;1-1-9;2-1-1;2-1-8;2-2-9;,2;1-1-1;1-1-2;1-1-9;2-1-1;2-1-2;2-1-8;2-1-9;,9;1-1-2;2-1-1;2-1-2;,9;1-1-2;2-2-2;,8;1-1-1;2-2-1;
+OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,8;1-1-1;2-2-1;,1;1-2-1;1-1-8;2-2-1;,1;1-2-1;2-2-1;2-1-8;,1;1-2-1;2-4-1;,1;1-4-1;2-5-1;,1;1-3-1;2-4-1;2-1-2;,1;1-2-1;2-3-1;2-1-8;,1;1-1-1;1-1-2;2-3-1;2-1-9;,2;1-2-1;1-1-9;2-3-1;,9;1-1-2;2-2-1;,1;1-2-1;1-1-2;2-5-1;2-1-9;,1;1-3-1;2-5-1;2-1-2;,1;1-2-1;2-3-1;,1;1-3-1;2-6-1;,1;1-3-1;2-3-1;,1;1-2-1;2-2-1;2-1-2;,1;1-1-1;1-1-2;2-1-1;2-2-32;,2;1-1-1;1-2-32;2-1-1;,32;1-1-2;2-1-1;2-1-32;,1;1-1-1;2-2-1;,1;1-1-1;2-3-1;
+NC=O,28;1-1-2;2-1-9;,2;1-1-9;1-1-28;,9;1-1-2;2-1-28;
+N#CC(O)(C)C,7;1-1-4;2-1-1;,4;1-1-1;1-1-7;2-2-1;2-1-8;,1;1-2-1;1-1-4;1-1-8;2-1-7;,8;1-1-1;2-2-1;2-1-4;,1;1-1-1;2-1-1;2-1-4;2-1-8;
+O=Cc1cccc(c1)c1ccccc1,9;1-1-2;2-1-3;,2;1-1-3;1-1-9;2-2-3;,3;1-1-2;1-2-3;2-2-3;2-1-9;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-2-3;2-1-2;2-3-3;
+O[C@H]1C=Cc2c([C@@H]1O)c1cc3c(nc1cc2)ccc1c3cccc1,8;1-1-1;2-1-1;2-1-2;,1;1-1-1;1-1-2;1-1-8;2-1-2;2-1-3;2-1-8;,2;1-1-1;1-1-2;2-1-1;2-1-3;2-1-8;,2;1-1-2;1-1-3;2-1-1;2-2-3;,3;1-1-2;1-2-3;2-1-1;2-1-2;2-2-3;,3;1-1-1;1-2-3;2-1-1;2-1-2;2-3-3;2-1-8;,1;1-1-1;1-1-3;1-1-8;2-1-2;2-2-3;2-1-8;,8;1-1-1;2-1-1;2-1-3;,3;1-3-3;2-1-1;2-3-3;2-1-11;,3;1-2-3;2-4-3;,3;1-3-3;2-4-3;2-1-11;,3;1-2-3;1-1-11;2-4-3;,11;1-2-3;2-4-3;,3;1-2-3;2-2-3;2-1-11;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;,3;1-3-3;2-5-3;,3;1-2-3;2-2-3;
+Cc1cccc(c1N)C,1;1-1-3;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;1-1-19;2-2-1;2-2-3;,19;1-1-3;2-2-3;
+Fc1cnc2c(c1)c1ncccc1cc2,16;1-1-3;2-2-3;,3;1-2-3;1-1-16;2-1-3;2-1-11;,3;1-1-3;1-1-11;2-2-3;2-1-16;,11;1-2-3;2-3-3;,3;1-2-3;1-1-11;2-4-3;,3;1-3-3;2-3-3;2-2-11;,3;1-2-3;2-3-3;2-1-16;,3;1-2-3;1-1-11;2-5-3;,3;1-1-3;1-1-11;2-2-3;,3;1-2-3;2-1-3;2-1-11;,3;1-2-3;2-3-3;,3;1-3-3;2-3-3;2-1-11;,3;1-2-3;2-2-3;2-1-11;
+Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N,19;1-1-3;2-2-3;,3;1-2-3;1-1-19;2-2-3;2-1-15;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;2-1-1;2-2-3;,3;1-1-1;1-2-3;2-3-3;,3;1-2-3;2-1-1;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-2-3;2-1-19;,15;1-1-3;2-2-3;,1;1-2-3;2-4-3;,3;1-2-3;2-1-1;2-2-3;2-1-8;,3;1-2-3;1-1-8;2-2-3;2-1-19;,8;1-1-3;2-2-3;,3;1-2-3;1-1-19;2-2-3;2-1-8;2-1-15;
+O=C/C(=C(/C(=O)O)\Cl)/C,9;1-1-2;2-1-2;,2;1-1-2;1-1-9;2-1-1;2-1-2;,2;1-1-1;1-2-2;2-1-2;2-1-9;2-1-15;,2;1-2-2;1-1-15;2-1-1;2-1-2;2-2-32;,2;1-1-2;1-2-32;2-1-2;2-1-15;,32;1-1-2;2-1-2;2-1-32;,15;1-1-2;2-2-2;,1;1-1-2;2-2-2;
+c1ccc2c(c1)oc1c2cccc1,3;1-2-3;2-2-3;,3;1-2-3;2-3-3;,3;1-3-3;2-4-3;2-1-9;,3;1-2-3;1-1-9;2-4-3;,3;1-2-3;2-2-3;2-1-9;,9;1-2-3;2-4-3;
+OC(=O)Cc1ccccc1Cl,32;1-1-2;2-1-1;2-1-32;,2;1-1-1;1-2-32;2-1-3;,1;1-1-2;1-1-3;2-2-3;2-2-32;,3;1-1-1;1-2-3;2-1-2;2-2-3;2-1-15;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-15;,3;1-2-3;1-1-15;2-1-1;2-2-3;,15;1-1-3;2-2-3;
+OC(=O)[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C,32;1-1-2;2-1-1;2-1-32;,2;1-1-1;1-2-32;2-3-1;,1;1-3-1;1-1-2;2-3-1;2-2-32;,1;1-1-1;2-2-1;2-1-2;,1;1-2-1;2-3-1;2-1-2;,1;1-2-1;2-2-1;,1;1-2-1;2-4-1;,1;1-4-1;2-5-1;,1;1-3-1;2-6-1;2-1-2;,1;1-2-1;2-3-1;,1;1-4-1;2-4-1;2-1-2;,1;1-3-1;2-7-1;,1;1-2-1;2-2-1;2-1-2;2-1-8;,1;1-2-1;1-1-2;1-1-8;2-3-1;2-1-2;,1;1-2-1;2-4-1;2-1-2;2-1-8;,2;1-2-1;1-1-2;2-3-1;2-1-8;,2;1-1-2;2-2-1;,1;1-1-1;1-1-2;2-4-1;2-1-2;,8;1-1-1;2-2-1;2-1-2;,1;1-1-1;2-3-1;
+CC(N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-])C,1;1-1-1;2-1-1;2-1-19;,1;1-2-1;1-1-19;2-1-2;,19;1-1-1;1-1-2;2-2-1;2-1-6;2-1-9;,2;1-1-6;1-1-9;1-1-19;2-3-1;,6;1-1-1;1-1-2;2-2-1;2-1-9;2-1-19;,1;1-2-1;1-1-6;2-1-2;,1;1-1-1;2-1-1;2-1-6;,9;1-1-1;1-1-2;2-1-3;2-1-6;2-1-19;,1;1-1-3;1-1-9;2-1-2;2-2-3;,3;1-1-1;1-2-3;2-2-3;2-1-9;,3;1-2-3;2-1-1;2-2-3;,3;1-2-3;2-2-3;2-1-19;,3;1-2-3;1-1-19;2-2-3;2-1-9;2-1-32;,19;1-1-3;1-1-9;1-1-32;2-2-3;,9;1-1-19;2-1-3;2-1-32;,32;1-1-19;2-1-3;2-1-9;
+CN(CCNC(=O)c1cccc2c1nc(o2)c1ccccc1)C,1;1-1-5;2-2-1;,5;1-3-1;2-1-1;,1;1-1-1;1-1-5;2-2-1;2-1-28;,1;1-1-1;1-1-28;2-1-2;2-1-5;,28;1-1-1;1-1-2;2-1-1;2-1-3;2-1-9;,2;1-1-3;1-1-9;1-1-28;2-1-1;2-2-3;,9;1-1-2;2-1-3;2-1-28;,3;1-1-2;1-2-3;2-2-3;2-1-9;2-1-11;2-1-28;,3;1-2-3;2-1-2;2-2-3;,3;1-2-3;2-2-3;,3;1-2-3;2-2-3;2-1-9;,3;1-2-3;1-1-9;2-3-3;2-1-11;,3;1-2-3;1-1-11;2-1-2;2-3-3;2-1-9;,11;1-2-3;2-3-3;2-1-9;,3;1-1-3;1-1-9;1-1-11;2-4-3;,9;1-2-3;2-3-3;2-1-11;,3;1-3-3;2-2-3;2-1-9;2-1-11;,3;1-2-3;2-3-3;
+BrC[C@H]([C@H](O[P@](=O)(O[C@@H]([C@@H](CBr)Br)C)O[C@@H]([C@@H](CBr)Br)C)C)Br,14;1-1-1;2-1-1;,1;1-1-1;1-1-14;2-1-1;2-1-14;,1;1-2-1;1-1-14;2-1-1;2-1-8;2-1-14;,1;1-2-1;1-1-8;2-1-1;2-1-12;2-1-14;,8;1-1-1;1-1-12;2-2-1;2-2-8;2-1-9;,12;1-3-8;1-1-9;2-3-1;,9;1-1-12;2-3-8;,14;1-1-1;2-2-1;,1;1-1-1;2-1-1;2-1-8;
+ON=C1CCCCC1,9;1-1-6;2-1-2;,6;1-1-2;1-1-9;2-2-1;,2;1-2-1;1-1-6;2-