opentox-client and toxbank-investigation tests imported

50 files changed, 84249 insertions, 0 deletions

diff --git a/.gitignore b/.gitignore
new file mode 100644
index 0000000..d87d4be
--- /dev/null
+++ b/.gitignore
@@ -0,0 +1,17 @@
+*.gem
+*.rbc
+.bundle
+.config
+.yardoc
+Gemfile.lock
+InstalledFiles
+_yardoc
+coverage
+doc/
+lib/bundler/man
+pkg
+rdoc
+spec/reports
+test/tmp
+test/version_tmp
+tmp
diff --git a/Gemfile b/Gemfile
new file mode 100644
index 0000000..8d63ad8
--- /dev/null
+++ b/Gemfile
@@ -0,0 +1,5 @@
+source 'https://rubygems.org'
+
+# Specify your gem's dependencies in opentox-test.gemspec
+gemspec
+gem "opentox-client", :path => "~/opentox-client"
diff --git a/LICENSE b/LICENSE
new file mode 100644
index 0000000..94a9ed0
--- /dev/null
+++ b/LICENSE
@@ -0,0 +1,674 @@
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+to choose that version for the Program.
+
+  Later license versions may give you additional or different
+permissions.  However, no additional obligations are imposed on any
+author or copyright holder as a result of your choosing to follow a
+later version.
+
+  15. Disclaimer of Warranty.
+
+  THERE IS NO WARRANTY FOR THE PROGRAM, TO THE EXTENT PERMITTED BY
+APPLICABLE LAW.  EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT
+HOLDERS AND/OR OTHER PARTIES PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY
+OF ANY KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO,
+THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+PURPOSE.  THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE PROGRAM
+IS WITH YOU.  SHOULD THE PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF
+ALL NECESSARY SERVICING, REPAIR OR CORRECTION.
+
+  16. Limitation of Liability.
+
+  IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING
+WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MODIFIES AND/OR CONVEYS
+THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING ANY
+GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE
+USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED TO LOSS OF
+DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD
+PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS),
+EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF
+SUCH DAMAGES.
+
+  17. Interpretation of Sections 15 and 16.
+
+  If the disclaimer of warranty and limitation of liability provided
+above cannot be given local legal effect according to their terms,
+reviewing courts shall apply local law that most closely approximates
+an absolute waiver of all civil liability in connection with the
+Program, unless a warranty or assumption of liability accompanies a
+copy of the Program in return for a fee.
+
+                     END OF TERMS AND CONDITIONS
+
+            How to Apply These Terms to Your New Programs
+
+  If you develop a new program, and you want it to be of the greatest
+possible use to the public, the best way to achieve this is to make it
+free software which everyone can redistribute and change under these terms.
+
+  To do so, attach the following notices to the program.  It is safest
+to attach them to the start of each source file to most effectively
+state the exclusion of warranty; and each file should have at least
+the "copyright" line and a pointer to where the full notice is found.
+
+    <one line to give the program's name and a brief idea of what it does.>
+    Copyright (C) <year>  <name of author>
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU General Public License as published by
+    the Free Software Foundation, either version 3 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+Also add information on how to contact you by electronic and paper mail.
+
+  If the program does terminal interaction, make it output a short
+notice like this when it starts in an interactive mode:
+
+    <program>  Copyright (C) <year>  <name of author>
+    This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
+    This is free software, and you are welcome to redistribute it
+    under certain conditions; type `show c' for details.
+
+The hypothetical commands `show w' and `show c' should show the appropriate
+parts of the General Public License.  Of course, your program's commands
+might be different; for a GUI interface, you would use an "about box".
+
+  You should also get your employer (if you work as a programmer) or school,
+if any, to sign a "copyright disclaimer" for the program, if necessary.
+For more information on this, and how to apply and follow the GNU GPL, see
+<http://www.gnu.org/licenses/>.
+
+  The GNU General Public License does not permit incorporating your program
+into proprietary programs.  If your program is a subroutine library, you
+may consider it more useful to permit linking proprietary applications with
+the library.  If this is what you want to do, use the GNU Lesser General
+Public License instead of this License.  But first, please read
+<http://www.gnu.org/philosophy/why-not-lgpl.html>.
diff --git a/README.md b/README.md
new file mode 100644
index 0000000..fda8e02
--- /dev/null
+++ b/README.md
@@ -0,0 +1,29 @@
+# Opentox::Test
+
+TODO: Write a gem description
+
+## Installation
+
+Add this line to your application's Gemfile:
+
+    gem 'opentox-test'
+
+And then execute:
+
+    $ bundle
+
+Or install it yourself as:
+
+    $ gem install opentox-test
+
+## Usage
+
+TODO: Write usage instructions here
+
+## Contributing
+
+1. Fork it
+2. Create your feature branch (`git checkout -b my-new-feature`)
+3. Commit your changes (`git commit -am 'Added some feature'`)
+4. Push to the branch (`git push origin my-new-feature`)
+5. Create new Pull Request
diff --git a/Rakefile b/Rakefile
new file mode 100644
index 0000000..0d3cb00
--- /dev/null
+++ b/Rakefile
@@ -0,0 +1,10 @@
+#!/usr/bin/env rake
+require 'opentox-client'
+require "bundler/gem_tasks"
+require 'rake/testtask'
+
+Rake::TestTask.new do |t|
+  t.libs << 'test'
+  t.test_files = FileList['test/*.rb'] - FileList["test/setup.rb"]
+  t.verbose = true
+end
diff --git a/opentox-test.gemspec b/opentox-test.gemspec
new file mode 100644
index 0000000..a9e1753
--- /dev/null
+++ b/opentox-test.gemspec
@@ -0,0 +1,19 @@
+# -*- encoding: utf-8 -*-
+
+Gem::Specification.new do |gem|
+  gem.authors       = ["Christoph Helma"]
+  gem.email         = ["helma@in-silico.ch"]
+  gem.description   = %q{Tests for OpenTox/ToxBank services}
+  gem.summary       = %q{Tests for OpenTox/ToxBank services}
+  gem.homepage      = ""
+
+  gem.executables   = `git ls-files -- bin/*`.split("\n").map{ |f| File.basename(f) }
+  gem.files         = `git ls-files`.split("\n")
+  gem.test_files    = `git ls-files -- {test,spec,features}/*`.split("\n")
+  gem.name          = "opentox-test"
+  gem.require_paths = ["test"]
+  gem.version         = "0.0.1pre"
+
+  gem.add_runtime_dependency "opentox-client"
+
+end
diff --git a/test/authorization.rb b/test/authorization.rb
new file mode 100644
index 0000000..38b0db6
--- /dev/null
+++ b/test/authorization.rb
@@ -0,0 +1,107 @@
+require 'test/unit'
+require File.join(File.expand_path(File.dirname(__FILE__)),"setup.rb")
+
+TEST_URI  = "http://only_a_test/test/" + rand(1000000).to_s
+AA ||= "https://opensso.in-silico.ch"
+AA_USER = "guest"
+AA_PASS = "guest"
+@@subjectid = OpenTox::Authorization.authenticate(AA_USER,AA_PASS)
+
+class TestOpenToxAuthorizationBasic < Test::Unit::TestCase
+ 
+  def test_01_server
+    assert_equal(AA, OpenTox::Authorization.server)
+  end
+ 
+  def test_02_get_token
+    assert_not_nil @@subjectid
+  end
+  
+  def test_03_is_valid_token
+    tok = login
+    assert_not_nil tok
+    assert OpenTox::Authorization.is_token_valid(tok)
+    logout(tok)
+  end
+  
+  def test_04_logout
+    tok = login
+    assert logout(tok)
+    assert_equal false, OpenTox::Authorization.is_token_valid(tok)
+  end
+  
+  def test_05_list_policies
+    assert_kind_of Array, OpenTox::Authorization.list_policies(@@subjectid)
+  end
+  
+end
+
+class TestOpenToxAuthorizationLDAP < Test::Unit::TestCase
+
+  def test_01_list_user_groups
+    assert_kind_of Array, OpenTox::Authorization.list_user_groups(AA_USER, @@subjectid)
+  end
+  
+  def test_02_get_user
+    assert_equal AA_USER, OpenTox::Authorization.get_user(@@subjectid)
+  end
+
+end
+
+class TestOpenToxAuthorizationLDAP < Test::Unit::TestCase
+
+  def test_01_create_check_delete_default_policies
+    res = OpenTox::Authorization.send_policy(TEST_URI, @@subjectid)
+    assert res
+    assert OpenTox::Authorization.uri_has_policy(TEST_URI, @@subjectid)
+    policies = OpenTox::Authorization.list_uri_policies(TEST_URI, @@subjectid)
+    assert_kind_of Array, policies
+    policies.each do |policy|
+      assert OpenTox::Authorization.delete_policy(policy, @@subjectid)
+    end
+    assert_equal false, OpenTox::Authorization.uri_has_policy(TEST_URI, @@subjectid)
+  end
+
+  def test_02_check_policy_rules
+    tok_anonymous = OpenTox::Authorization.authenticate("anonymous","anonymous")
+    assert_not_nil tok_anonymous
+    res = OpenTox::Authorization.send_policy(TEST_URI, @@subjectid)
+    assert res
+    assert OpenTox::Authorization.uri_has_policy(TEST_URI, @@subjectid)
+    owner_rights = {"GET" => true, "POST" => true, "PUT" => true, "DELETE" => true}
+    groupmember_rights = {"GET" => true, "POST" => nil, "PUT" => nil, "DELETE" => nil}
+    owner_rights.each do |request, right|
+      assert_equal right, OpenTox::Authorization.authorize(TEST_URI, request, @@subjectid), "#{AA_USER} requests #{request} to #{TEST_URI}"
+    end
+    groupmember_rights.each do |request, r|
+      assert_equal r, OpenTox::Authorization.authorize(TEST_URI, request, tok_anonymous), "anonymous requests #{request} to #{TEST_URI}"
+    end
+    
+    policies = OpenTox::Authorization.list_uri_policies(TEST_URI, @@subjectid)
+    assert_kind_of Array, policies
+    policies.each do |policy|
+      assert OpenTox::Authorization.delete_policy(policy, @@subjectid)
+    end
+    logout(tok_anonymous)
+  end
+
+  def test_03_check_different_uris
+    res = OpenTox::Authorization.send_policy(TEST_URI, @@subjectid)
+    assert OpenTox::Authorization.uri_has_policy(TEST_URI, @@subjectid)
+    assert OpenTox::Authorization.authorize(TEST_URI, "GET", @@subjectid), "GET request"
+    policies = OpenTox::Authorization.list_uri_policies(TEST_URI, @@subjectid)
+    policies.each do |policy|
+      assert OpenTox::Authorization.delete_policy(policy, @@subjectid)
+    end
+ 
+  end  
+end
+
+
+def logout (token)
+   OpenTox::Authorization.logout(token)
+end
+
+def login
+  OpenTox::Authorization.authenticate(AA_USER,AA_PASS)
+end 
diff --git a/test/basic_rest.rb b/test/basic_rest.rb
new file mode 100644
index 0000000..16845a3
--- /dev/null
+++ b/test/basic_rest.rb
@@ -0,0 +1,92 @@
+require File.join(File.expand_path(File.dirname(__FILE__)),"setup.rb")
+
+class BasicTest < Test::Unit::TestCase
+
+  # check response from service
+  def test_01_get_investigations_200
+    response = OpenTox::RestClientWrapper.get $toxbank_investigation[:uri], {}, :subjectid => @@subjectid
+    assert_equal 200, response.code
+  end
+
+  # check if default response header is text/uri-list
+  def test_02_get_investigations_type
+    response = OpenTox::RestClientWrapper.get $toxbank_investigation[:uri], {}, { :accept => 'text/uri-list', :subjectid => @@subjectid }
+    assert_equal "text/uri-list", response.headers[:content_type]
+  end
+
+  # check sparql query call to all investigations
+  def test_03_get_investigations_query
+    response = nil
+    Net::HTTP.get_response(URI(File.join($toxbank_investigation[:uri], "?query=bla&subjectid=#{CGI.escape(@@subjectid)}"))) {|http|
+      response = http
+    }
+    assert_equal 200, response.code.to_i
+  end
+
+end
+
+class BasicTestCRUDInvestigation < Test::Unit::TestCase
+
+  # check post to investigation service with wrong content type
+  def test_01_post_investigation_400
+    uri = File.join($toxbank_investigation[:uri], 'investigation')
+    assert_raise OpenTox::NotFoundError do
+      OpenTox::RestClientWrapper.post uri, {}, { :accept => 'text/dummy', :subjectid => @@subjectid }
+    end
+  end
+
+  # create an investigation by uploading a zip file
+  def test_02_post_investigation
+    @@uri = ""
+    file = File.join File.dirname(__FILE__), "data/toxbank-investigation/valid", "BII-I-1.zip"
+
+    task_uri = `curl -k -X POST #{$toxbank_investigation[:uri]} -H "Content-Type: multipart/form-data" -F "file=@#{file};type=application/zip" -H "subjectid:#{@@subjectid}"`
+
+    task = OpenTox::Task.new task_uri
+    task.wait
+    uri = task.resultURI
+    @@uri = URI(uri)
+    assert @@uri.host == URI($toxbank_investigation[:uri]).host
+  end
+
+  # get investigation/{id} as text/uri-list
+  def test_03_get_investigation_uri_list
+    result = OpenTox::RestClientWrapper.get @@uri.to_s, {}, {:accept => "text/uri-list", :subjectid => @@subjectid}
+    assert_equal "text/uri-list", result.headers[:content_type]
+  end
+
+  # get investigation/{id} as application/zip
+  def test_04_get_investigation_zip
+    result = OpenTox::RestClientWrapper.get @@uri.to_s, {}, {:accept => "application/zip", :subjectid => @@subjectid}
+    assert_equal "application/zip", result.headers[:content_type]
+  end
+
+  # get investigation/{id} as text/tab-separated-values
+  def test_05_get_investigation_tab
+    result = OpenTox::RestClientWrapper.get @@uri.to_s, {}, {:accept => "text/tab-separated-values", :subjectid => @@subjectid}
+    assert_equal "text/tab-separated-values;charset=utf-8", result.headers[:content_type]
+  end
+
+  # get investigation/{id} as application/sparql-results+json
+  def test_06_get_investigation_sparql
+    result = OpenTox::RestClientWrapper.get @@uri.to_s, {}, {:accept => "application/rdf+xml", :subjectid => @@subjectid}
+    assert_equal "application/rdf+xml", result.headers[:content_type]
+  end
+
+  # check if uri is in uri-list
+  def test_98_get_investigation
+    response = OpenTox::RestClientWrapper.get $toxbank_investigation[:uri], {}, :subjectid => @@subjectid
+    assert response.index(@@uri.to_s) != nil, "URI: #{@@uri} is not in uri-list"
+  end
+
+  # delete investigation/{id}
+  def test_99_delete_investigation
+    result = OpenTox::RestClientWrapper.delete @@uri.to_s, {}, :subjectid => @@subjectid
+    assert_raise OpenTox::NotFoundError do
+      OpenTox::RestClientWrapper.get @@uri.to_s, {}, {:accept => "text/uri-list", :subjectid => @@subjectid}
+    end
+  end
+
+end
+
+
diff --git a/test/compound.rb b/test/compound.rb
new file mode 100644
index 0000000..7573f58
--- /dev/null
+++ b/test/compound.rb
@@ -0,0 +1,51 @@
+require 'test/unit'
+require File.join(File.expand_path(File.dirname(__FILE__)),"setup.rb")
+
+class CompoundTest < Test::Unit::TestCase
+
+  def setup
+    @service_uri = "http://ot-dev.in-silico.ch/compound"
+  end
+
+  def test_compound_from_smiles_0
+    c = OpenTox::Compound.from_smiles @service_uri, "F[B-](F)(F)F.[Na+]"
+    assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.to_inchi
+    assert_equal "[Na+].F[B-](F)(F)F", c.to_smiles # still does not work on 64bit machines
+  end
+
+  def test_compound_from_smiles_1
+    c = OpenTox::Compound.from_smiles @service_uri, "CC(=O)CC(C)C#N"
+    assert_equal "InChI=1S/C6H9NO/c1-5(4-7)3-6(2)8/h5H,3H2,1-2H3", c.to_inchi
+    assert_equal "CC(CC(=O)C)C#N", c.to_smiles
+  end
+
+  def test_compound_from_name
+    c = OpenTox::Compound.from_name @service_uri, "Benzene"
+    assert_equal "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H", c.to_inchi
+    assert_equal "c1ccccc1", c.to_smiles
+  end
+
+  def test_compound_from_smiles_2  
+    c = OpenTox::Compound.from_smiles @service_uri, "N#[N+]C1=CC=CC=C1.F[B-](F)(F)F"
+    assert_equal "InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1", c.to_inchi
+    assert_equal "N#[N+]c1ccccc1.F[B-](F)(F)F", c.to_smiles
+  end
+
+  def test_compound_from_inchi
+    c = OpenTox::Compound.from_inchi @service_uri, "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+    assert_equal "c1ccccc1", c.to_smiles
+  end
+
+  def test_compound_ambit
+    c = OpenTox::Compound.new "http://apps.ideaconsult.net:8080/ambit2/compound/144036"
+    assert_equal "InChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3", c.to_inchi
+    assert_equal "CCC=C(CC)[N+](=O)[O-]", c.to_smiles
+  end
+
+=begin
+  def test_match_hits
+    c = OpenTox::Compound.from_smiles @service_uri, "N=C=C1CCC(=F=FO)C1"
+    assert_equal ({"FF"=>2, "CC"=>10, "C"=>6, "C1CCCC1"=>10, "C=C"=>2}), c.match_hits(['CC','F=F','C','C=C','FF','C1CCCC1','OO'])
+  end
+=end
+end
diff --git a/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf b/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf
new file mode 100644
index 0000000..d7eb740
--- /dev/null
+++ b/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf
@@ -0,0 +1,13553 @@
+

+

+

+ 14 16  0  0  0  0  0  0  0  0  1 V2000

+    7.3615   -3.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2131   -3.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2131   -1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0573   -1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9089   -1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9089   -3.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0573   -3.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6428   -3.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8624   -2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    0.5374   -2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    0.0000   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    0.7803    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1054   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6428   -1.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+  1  2  1  0  0  0  0

+  2  3  1  0  0  0  0

+  2  7  2  0  0  0  0

+  3  4  2  0  0  0  0

+  4  5  1  0  0  0  0

+  5  6  2  0  0  0  0

+  5 14  1  0  0  0  0

+  6  7  1  0  0  0  0

+  6  8  1  0  0  0  0

+  8  9  1  0  0  0  0

+  9 10  2  0  0  0  0

+  9 14  1  0  0  0  0

+ 10 11  1  0  0  0  0

+ 11 12  2  0  0  0  0

+ 12 13  1  0  0  0  0

+ 13 14  2  0  0  0  0

+M  END

+>  <DSSTox_RID>

+20001

+

+>  <DSSTox_CID>

+1

+

+>  <DSSTox_Generic_SID>

+20001

+

+>  <DSSTox_FileID>

+1_CPDBAS_v5c

+

+>  <STRUCTURE_Formula>

+C11H9N3

+

+>  <STRUCTURE_MolecularWeight>

+183.2122

+

+>  <STRUCTURE_ChemicalType>

+defined organic

+

+>  <STRUCTURE_TestedForm_DefinedOrganic>

+parent

+

+>  <STRUCTURE_Shown>

+tested chemical

+

+>  <TestSubstance_ChemicalName>

+A-alpha-C

+

+>  <TestSubstance_CASRN>

+26148-68-5

+

+>  <TestSubstance_Description>

+single chemical compound

+

+>  <ChemicalNote>

+blank

+

+>  <STRUCTURE_ChemicalName_IUPAC>

+9H-pyrido[2,3-b]indol-2-amine

+

+>  <STRUCTURE_SMILES>

+NC1C=CC2=C(N=1)NC3=CC=CC=C23

+

+>  <STRUCTURE_Parent_SMILES>

+NC1C=CC2=C(N=1)NC3=CC=CC=C23

+

+>  <STRUCTURE_InChI>

+InChI=1/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)/f/h13H,12H2

+

+>  <STRUCTURE_InChIKey>

+FJTNLJLPLJDTRM-DXMPFREMCP

+

+>  <StudyType>

+Carcinogenicity

+

+>  <Endpoint>

+TD50; Tumor Target Sites

+

+>  <Species>

+mouse

+

+>  <ActivityOutcome_CPDBAS_Mutagenicity>

+active

+

+>  <TD50_Rat_mg>

+blank

+

+>  <TD50_Rat_mmol>

+blank

+

+>  <ActivityScore_CPDBAS_Rat>

+blank

+

+>  <TD50_Rat_Note>

+blank

+

+>  <TargetSites_Rat_Male>

+blank

+

+>  <TargetSites_Rat_Female>

+blank

+

+>  <TargetSites_Rat_BothSexes>

+blank

+

+>  <ActivityOutcome_CPDBAS_Rat>

+blank

+

+>  <TD50_Mouse_mg>

+49.8

+

+>  <TD50_Mouse_mmol>

+0.271815959854202

+

+>  <ActivityScore_CPDBAS_Mouse>

+35

+

+>  <TD50_Mouse_Note>

+TD50 is harmonic mean of more than one positive test

+

+>  <TargetSites_Mouse_Male>

+liver; vascular system

+

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+liver; vascular system

+

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+

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+

+>  <TD50_Hamster_mg>

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+

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+

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+

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+blank

+

+>  <TargetSites_Hamster_Male>

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+

+>  <TargetSites_Hamster_Female>

+blank

+

+>  <TargetSites_Hamster_BothSexes>

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+

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+blank

+

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+

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+

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+

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+

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+

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+

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+

+>  <ActivityOutcome_CPDBAS_Dog_Primates>

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+

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+

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+

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+

+>  <Note_CPDBAS>

+blank

+

+>  <NTP_TechnicalReport>

+blank

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/A-alpha-C.html

+

+$$$$

+

+

+

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+

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+

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+

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+

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+

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+O=S([N-]C1=O)(OC(C)=C1)=O.[K+]

+

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+

+>  <STRUCTURE_InChIKey>

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+

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+

+>  <Endpoint>

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+

+>  <Species>

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+

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+

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+

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+

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+

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+

+>  <ActivityOutcome_CPDBAS_SingleCellCall>

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+

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+inactive

+

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+multisex inactive

+

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+Mouse added v5a; chemical added v5a

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/ACESULFAME-K.html

+

+$$$$

+

+

+

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+M  END

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+

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+

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+

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+

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+

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+parent 

+

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+

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+

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+

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+

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+

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+

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+

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+IKHGUXGNUITLKF-UHFFFAOYAB

+

+>  <StudyType>

+Carcinogenicity

+

+>  <Endpoint>

+TD50; Tumor Target Sites

+

+>  <Species>

+rat; hamster

+

+>  <ActivityOutcome_CPDBAS_Mutagenicity>

+inactive

+

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+153

+

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+3.4731207692622

+

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+20

+

+>  <TD50_Rat_Note>

+TD50 is harmonic mean of more than one positive test

+

+>  <TargetSites_Rat_Male>

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+

+>  <TargetSites_Rat_Female>

+nasal cavity

+

+>  <ActivityOutcome_CPDBAS_Rat>

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+

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+565

+

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+12.8255766969486

+

+>  <ActivityScore_CPDBAS_Hamster>

+1

+

+>  <TD50_Hamster_Note>

+TD50 is harmonic mean of more than one positive test

+

+>  <TargetSites_Hamster_Male>

+nasal cavity; oral cavity

+

+>  <TargetSites_Hamster_Female>

+oral cavity

+

+>  <ActivityOutcome_CPDBAS_Hamster>

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+

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+

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+

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+>  <ChemicalPage_URL>

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+

+$$$$

+

+

+

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+

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+3

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+

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+

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+parent 

+

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+

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+16568-02-8

+

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+single chemical compound

+

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+

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+

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+InChI=1/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+

+

+>  <STRUCTURE_InChIKey>

+IMAGWKUTFZRWSB-HWKANZROBR

+

+>  <StudyType>

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+

+>  <Endpoint>

+TD50; Tumor Target Sites

+

+>  <Species>

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+

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+inactive

+

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+2.51

+

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+2.50699161006792E-02

+

+>  <ActivityScore_CPDBAS_Mouse>

+46

+

+>  <TD50_Mouse_Note>

+TD50 is harmonic mean of more than one positive test

+

+>  <TargetSites_Mouse_Male>

+lung; preputial gland

+

+>  <TargetSites_Mouse_Female>

+clitoral gland; lung; stomach

+

+>  <ActivityOutcome_CPDBAS_Mouse>

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+

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+active

+

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+active

+

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+multisite active; multisex active

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/ACETALDEHYDE%20METHYLFORMYLHYDRAZONE.html

+

+$$$$

+

+

+

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+>  <STRUCTURE_InChIKey>

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+>  <StudyType>

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+

+>  <TD50_Rat_Note>

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+

+>  <ChemicalPage_URL>

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+

+$$$$

+

+

+

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+>  <STRUCTURE_Shown>

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+

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+

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+

+>  <STRUCTURE_InChI>

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+

+>  <STRUCTURE_InChIKey>

+DLFVBJFMPXGRIB-ZZOWFUDICC

+

+>  <StudyType>

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+

+>  <Endpoint>

+TD50; Tumor Target Sites

+

+>  <Species>

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+

+>  <ActivityOutcome_CPDBAS_Mutagenicity>

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+

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+

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+>  <TD50_Rat_Note>

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+

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+

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+

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+

+>  <TargetSites_Mouse_Male>

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+>  <TargetSites_Mouse_Female>

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+

+>  <ActivityOutcome_CPDBAS_MultiCellCall>

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+

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+>  <ChemicalPage_URL>

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+

+$$$$

+

+

+

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+

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+

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+

+>  <STRUCTURE_Parent_SMILES>

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+

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+

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+>  <Endpoint>

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+

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+

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+

+

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+

+$$$$

+

+

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+

+>  <STRUCTURE_InChIKey>

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+

+>  <Species>

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+

+$$$$

+

+

+

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+

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+

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+

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+

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+

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+

+>  <Species>

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+

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+

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+

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+

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+

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+

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+

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+

+>  <TestSubstance_Description>

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+

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+

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+

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+

+>  <STRUCTURE_InChIKey>

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+

+>  <StudyType>

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+

+>  <Endpoint>

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+

+>  <Species>

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+

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+

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+

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+

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+

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+

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+

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+

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+

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+

+$$$$

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+

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+

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+

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+

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+

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+

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+

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+

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+

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+

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+

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+

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+

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+

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+

+

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+

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+

+>  <TestSubstance_Description>

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+

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+

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+

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+

+

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+

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+

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+

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+

+

+

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+

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+

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+

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+

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+

+>  <TargetSites_Rat_Male>

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+

+>  <TargetSites_Rat_Female>

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+

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+

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+

+

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+

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+

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+

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+

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+

+

+

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+

+

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+

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+

+

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+M  END

+>  <DSSTox_RID>

+20030

+

+>  <DSSTox_CID>

+30

+

+>  <DSSTox_Generic_SID>

+20030

+

+>  <DSSTox_FileID>

+31_CPDBAS_v5c

+

+>  <STRUCTURE_Formula>

+C63H88N12O16

+

+>  <STRUCTURE_MolecularWeight>

+1269.4436

+

+>  <STRUCTURE_ChemicalType>

+defined organic

+

+>  <STRUCTURE_TestedForm_DefinedOrganic>

+parent 

+

+>  <STRUCTURE_Shown>

+representative component in mixture

+

+>  <TestSubstance_ChemicalName>

+Actinomycin C

+

+>  <TestSubstance_CASRN>

+8052-16-2

+

+>  <TestSubstance_Description>

+mixture or formulation

+

+>  <ChemicalNote>

+mixture of actinomycin C1 [50-76-0] (10%), actinomycin C2 [2612-14-8] (45%), and actinomycin C3 [6156-47-4] (45%), structure shown C2, stereochem

+

+>  <STRUCTURE_ChemicalName_IUPAC>

+2-amino-4,6-dimethyl-3-oxo-N~9~-[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N~1~-{(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6-(1-methylethyl)

+

+>  <STRUCTURE_SMILES>

+O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N

+

+>  <STRUCTURE_Parent_SMILES>

+O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N

+

+>  <STRUCTURE_InChI>

+InChI=1/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)73(16)50(30(6)7)63(88)90-35(12)46(57(82)67-44)69-55(80)41-42(64)51(78)33(10)53-48(41)65-47-36(23-22-32(9)52(47)91-53)54(79)68-45-34(11)89-62(87)49(29(4)5)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(45)81/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t31-,34+,35+,37-,38-,43+,44+,45-,46-,49-,50-/m0/s1/f/h66-69H

+

+>  <STRUCTURE_InChIKey>

+QCXJFISCRQIYID-IFORFJDKDU

+

+>  <StudyType>

+Carcinogenicity

+

+>  <Endpoint>

+TD50; Tumor Target Sites

+

+>  <Species>

+rat

+

+>  <ActivityScore_CPDBAS_Rat>

+0

+

+>  <TD50_Rat_Note>

+no positive results

+

+>  <TargetSites_Rat_Male>

+no positive results

+

+>  <ActivityOutcome_CPDBAS_Rat>

+inactive

+

+>  <ActivityOutcome_CPDBAS_SingleCellCall>

+inactive

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/ACTINOMYCIN%20C.html

+

+$$$$

+

+

+

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+

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+

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+

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+mammary gland

+

+>  <TargetSites_Rat_Female>

+mammary gland

+

+>  <ActivityOutcome_CPDBAS_Rat>

+active

+

+>  <TD50_Mouse_mg>

+131

+

+>  <TD50_Mouse_mmol>

+0.527818024461747

+

+>  <ActivityScore_CPDBAS_Mouse>

+31

+

+>  <TD50_Mouse_Note>

+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results

+

+>  <TargetSites_Mouse_Male>

+stomach

+

+>  <TargetSites_Mouse_Female>

+stomach

+

+>  <ActivityOutcome_CPDBAS_Mouse>

+active

+

+>  <TD50_Hamster_mg>

+164

+

+>  <TD50_Hamster_mmol>

+0.660779816883408

+

+>  <ActivityScore_CPDBAS_Hamster>

+30

+

+>  <TD50_Hamster_Note>

+TD50 is harmonic mean of more than one positive test

+

+>  <TargetSites_Hamster_Male>

+esophagus; stomach

+

+>  <TargetSites_Hamster_Female>

+stomach

+

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+>  <ActivityOutcome_CPDBAS_SingleCellCall>

+active

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall>

+active

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>

+multisite active; multisex active; multispecies active

+

+>  <Note_CPDBAS>

+structure modified v5b

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/AF-2.html

+

+$$$$

+

+

+

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+M  END

+>  <DSSTox_RID>

+20034

+

+>  <DSSTox_CID>

+34

+

+>  <DSSTox_Generic_SID>

+20034

+

+>  <DSSTox_FileID>

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+

+>  <STRUCTURE_Formula>

+C17H14O6

+

+>  <STRUCTURE_MolecularWeight>

+314.294

+

+>  <STRUCTURE_ChemicalType>

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+

+>  <STRUCTURE_TestedForm_DefinedOrganic>

+parent 

+

+>  <STRUCTURE_Shown>

+tested chemical

+

+>  <TestSubstance_ChemicalName>

+Aflatoxicol

+

+>  <TestSubstance_CASRN>

+29611-03-8

+

+>  <TestSubstance_Description>

+single chemical compound

+

+>  <ChemicalNote>

+stereochem

+

+>  <STRUCTURE_ChemicalName_IUPAC>

+(1R,6aS,9aS)-1-hydroxy-4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one

+

+>  <STRUCTURE_SMILES>

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+

+>  <STRUCTURE_Parent_SMILES>

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+

+>  <STRUCTURE_InChI>

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+

+>  <STRUCTURE_InChIKey>

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+>  <StudyType>

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+

+>  <Endpoint>

+TD50; Tumor Target Sites

+

+>  <Species>

+rat

+

+>  <ActivityOutcome_CPDBAS_Mutagenicity>

+active

+

+>  <TD50_Rat_mg>

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+

+>  <TD50_Rat_mmol>

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+

+>  <ActivityScore_CPDBAS_Rat>

+78

+

+>  <TargetSites_Rat_Male>

+liver

+

+>  <ActivityOutcome_CPDBAS_Rat>

+active

+

+>  <ActivityOutcome_CPDBAS_SingleCellCall>

+active

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/AFLATOXICOL.html

+

+$$$$

+

+

+

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+>  <DSSTox_RID>

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+

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+

+>  <DSSTox_Generic_SID>

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+

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+

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+

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+

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+

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+parent 

+

+>  <STRUCTURE_Shown>

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+

+>  <TestSubstance_ChemicalName>

+Aflatoxin B1

+

+>  <TestSubstance_CASRN>

+1162-65-8

+

+>  <TestSubstance_Description>

+single chemical compound

+

+>  <STRUCTURE_ChemicalName_IUPAC>

+4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione

+

+>  <STRUCTURE_SMILES>

+C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC

+

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+

+>  <STRUCTURE_InChI>

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+

+>  <STRUCTURE_InChIKey>

+OQIQSTLJSLGHID-UHFFFAOYAB

+

+>  <StudyType>

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+

+>  <Endpoint>

+TD50; Tumor Target Sites

+

+>  <Species>

+rat; mouse; rhesus; cynomolgus; tree shrew

+

+>  <ActivityOutcome_CPDBAS_Mutagenicity>

+active

+

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+

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+

+>  <ActivityScore_CPDBAS_Rat>

+77

+

+>  <TD50_Rat_Note>

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+

+>  <TargetSites_Rat_Male>

+kidney; large intestine; liver

+

+>  <TargetSites_Rat_Female>

+large intestine; liver

+

+>  <ActivityOutcome_CPDBAS_Rat>

+active

+

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+0

+

+>  <TD50_Mouse_Note>

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+

+>  <TargetSites_Mouse_Male>

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+

+>  <TargetSites_Mouse_Female>

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+

+>  <ActivityOutcome_CPDBAS_Mouse>

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+

+>  <TD50_Rhesus_mg>

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+

+>  <TargetSites_Rhesus>

+gall bladder; liver; vascular system

+

+>  <TD50_Cynomolgus_mg>

+0.0201

+

+>  <TargetSites_Cynomolgus>

+gall bladder; liver; vascular system

+

+>  <TD50_Dog_Primates_Note>

+Tree Shrew (TD50=0.0269; Target Sites=liver)

+

+>  <ActivityOutcome_CPDBAS_Dog_Primates>

+active

+

+>  <ActivityOutcome_CPDBAS_SingleCellCall>

+active

+

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+active

+

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+multisite active; multisex active; multispecies active

+

+>  <Note_CPDBAS>

+TD50_Rat_Note modified v5a

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/AFLATOXIN%20B1.html

+

+$$$$

+

+

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+>  <DSSTox_RID>

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+

+>  <DSSTox_CID>

+36

+

+>  <DSSTox_Generic_SID>

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+

+>  <DSSTox_FileID>

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+

+>  <STRUCTURE_Formula>

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+

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+

+>  <STRUCTURE_ChemicalType>

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+

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+parent 

+

+>  <STRUCTURE_Shown>

+representative component in mixture

+

+>  <TestSubstance_ChemicalName>

+Aflatoxin, crude

+

+>  <TestSubstance_CASRN>

+1402-68-2

+

+>  <TestSubstance_Description>

+mixture or formulation

+

+>  <ChemicalNote>

+mixture of aflatoxins, structure shown G1 [1165-39-5]

+

+>  <STRUCTURE_ChemicalName_IUPAC>

+5-(methyloxy)-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione

+

+>  <STRUCTURE_SMILES>

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+

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+

+>  <STRUCTURE_InChI>

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+

+>  <STRUCTURE_InChIKey>

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+

+>  <StudyType>

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+

+>  <Endpoint>

+TD50; Tumor Target Sites

+

+>  <Species>

+rat; mouse

+

+>  <TD50_Rat_mg>

+0.00299

+

+>  <ActivityScore_CPDBAS_Rat>

+50

+

+>  <TD50_Rat_Note>

+TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active

+

+>  <TargetSites_Rat_Male>

+liver

+

+>  <ActivityOutcome_CPDBAS_Rat>

+active

+

+>  <TD50_Mouse_mg>

+0.343

+

+>  <ActivityScore_CPDBAS_Mouse>

+50

+

+>  <TargetSites_Mouse_Male>

+hematopoietic system

+

+>  <ActivityOutcome_CPDBAS_Mouse>

+active

+

+>  <ActivityOutcome_CPDBAS_SingleCellCall>

+active

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall>

+active

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>

+multisite active; multispecies active

+

+>  <Note_CPDBAS>

+TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/AFLATOXIN,%20CRUDE.html

+

+$$$$

+

+

+

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+M  END

+>  <DSSTox_RID>

+20037

+

+>  <DSSTox_Generic_SID>

+20037

+

+>  <DSSTox_FileID>

+38_CPDBAS_v5c

+

+>  <STRUCTURE_ChemicalType>

+no structure

+

+>  <STRUCTURE_Shown>

+no structure

+

+>  <TestSubstance_ChemicalName>

+Agar

+

+>  <TestSubstance_CASRN>

+9002-18-0

+

+>  <TestSubstance_Description>

+mixture or formulation

+

+>  <STRUCTURE_InChI>

+InChI=1//

+

+>  <STRUCTURE_InChIKey>

+MOSFIJXAXDLOML-UHFFFAOYAM

+

+>  <StudyType>

+Carcinogenicity

+

+>  <Endpoint>

+TD50; Tumor Target Sites

+

+>  <Species>

+rat; mouse

+

+>  <ActivityScore_CPDBAS_Rat>

+0

+

+>  <TD50_Rat_Note>

+no positive results

+

+>  <TargetSites_Rat_Male>

+no positive results

+

+>  <TargetSites_Rat_Female>

+no positive results

+

+>  <ActivityOutcome_CPDBAS_Rat>

+inactive

+

+>  <ActivityScore_CPDBAS_Mouse>

+0

+

+>  <TD50_Mouse_Note>

+no positive results

+

+>  <TargetSites_Mouse_Male>

+no positive results

+

+>  <TargetSites_Mouse_Female>

+no positive results

+

+>  <ActivityOutcome_CPDBAS_Mouse>

+inactive

+

+>  <ActivityOutcome_CPDBAS_SingleCellCall>

+inactive

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall>

+inactive

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>

+multisex inactive; multispecies inactive

+

+>  <NTP_TechnicalReport>

+TR 230 

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/AGAR.html

+

+$$$$

+

+

+

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+>  <DSSTox_RID>

+20038

+

+>  <DSSTox_CID>

+38

+

+>  <DSSTox_Generic_SID>

+20038

+

+>  <DSSTox_FileID>

+39_CPDBAS_v5c

+

+>  <STRUCTURE_Formula>

+C11H11ClO3

+

+>  <STRUCTURE_MolecularWeight>

+226.6562

+

+>  <STRUCTURE_ChemicalType>

+defined organic

+

+>  <STRUCTURE_TestedForm_DefinedOrganic>

+parent 

+

+>  <STRUCTURE_Shown>

+tested chemical

+

+>  <TestSubstance_ChemicalName>

+Alclofenac

+

+>  <TestSubstance_CASRN>

+22131-79-9

+

+>  <TestSubstance_Description>

+single chemical compound

+

+>  <STRUCTURE_ChemicalName_IUPAC>

+[3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid

+

+>  <STRUCTURE_SMILES>

+C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl

+

+>  <STRUCTURE_Parent_SMILES>

+C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl

+

+>  <STRUCTURE_InChI>

+InChI=1/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)/f/h13H

+

+>  <STRUCTURE_InChIKey>

+ARHWPKZXBHOEEE-NDKGDYFDCL

+

+>  <StudyType>

+Carcinogenicity

+

+>  <Endpoint>

+TD50; Tumor Target Sites

+

+>  <Species>

+rat

+

+>  <ActivityScore_CPDBAS_Rat>

+0

+

+>  <TD50_Rat_Note>

+no positive results

+

+>  <TargetSites_Rat_Male>

+no positive results

+

+>  <TargetSites_Rat_Female>

+no positive results

+

+>  <ActivityOutcome_CPDBAS_Rat>

+inactive

+

+>  <ActivityOutcome_CPDBAS_SingleCellCall>

+inactive

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall>

+inactive

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>

+multisex inactive

+

+>  <Note_CPDBAS>

+Rat added v2a

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/ALCLOFENAC.html

+

+$$$$

+

+

+

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+>  <DSSTox_RID>

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+

+>  <DSSTox_CID>

+39

+

+>  <DSSTox_Generic_SID>

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+

+>  <DSSTox_FileID>

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+

+>  <STRUCTURE_Formula>

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+

+>  <STRUCTURE_MolecularWeight>

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+

+>  <STRUCTURE_ChemicalType>

+defined organic

+

+>  <STRUCTURE_TestedForm_DefinedOrganic>

+parent 

+

+>  <STRUCTURE_Shown>

+tested chemical

+

+>  <TestSubstance_ChemicalName>

+Aldicarb

+

+>  <TestSubstance_CASRN>

+116-06-3

+

+>  <TestSubstance_Description>

+single chemical compound

+

+>  <STRUCTURE_ChemicalName_IUPAC>

+(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime

+

+>  <STRUCTURE_SMILES>

+CC(C=NOC(=O)NC)(SC)C

+

+>  <STRUCTURE_Parent_SMILES>

+CC(C=NOC(=O)NC)(SC)C

+

+>  <STRUCTURE_InChI>

+InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H

+

+>  <STRUCTURE_InChIKey>

+QGLZXHRNAYXIBU-RVKZGWQMDN

+

+>  <StudyType>

+Carcinogenicity

+

+>  <Endpoint>

+TD50; Tumor Target Sites

+

+>  <Species>

+rat; mouse

+

+>  <ActivityOutcome_CPDBAS_Mutagenicity>

+inactive

+

+>  <ActivityScore_CPDBAS_Rat>

+0

+

+>  <TD50_Rat_Note>

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+

+>  <TargetSites_Rat_Male>

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+

+>  <TargetSites_Rat_Female>

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+

+>  <ActivityOutcome_CPDBAS_Rat>

+inactive

+

+>  <ActivityScore_CPDBAS_Mouse>

+0

+

+>  <TD50_Mouse_Note>

+no positive results

+

+>  <TargetSites_Mouse_Male>

+no positive results

+

+>  <TargetSites_Mouse_Female>

+no positive results

+

+>  <ActivityOutcome_CPDBAS_Mouse>

+inactive

+

+>  <ActivityOutcome_CPDBAS_SingleCellCall>

+inactive

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall>

+inactive

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>

+multisex inactive; multispecies inactive

+

+>  <NTP_TechnicalReport>

+TR 136 

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/ALDICARB.html

+

+$$$$

+

+

+

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+>  <DSSTox_RID>

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+

+>  <DSSTox_CID>

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+

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+

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+

+>  <STRUCTURE_Formula>

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+

+>  <STRUCTURE_MolecularWeight>

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+

+>  <STRUCTURE_ChemicalType>

+defined organic

+

+>  <STRUCTURE_TestedForm_DefinedOrganic>

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+

+>  <STRUCTURE_Shown>

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+

+>  <TestSubstance_ChemicalName>

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+

+>  <TestSubstance_CASRN>

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+

+>  <TestSubstance_Description>

+single chemical compound

+

+>  <ChemicalNote>

+stereochem

+

+>  <STRUCTURE_ChemicalName_IUPAC>

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+

+>  <STRUCTURE_SMILES>

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+

+>  <STRUCTURE_Parent_SMILES>

+ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2

+

+>  <STRUCTURE_InChI>

+InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2

+

+>  <STRUCTURE_InChIKey>

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+

+>  <StudyType>

+Carcinogenicity

+

+>  <Endpoint>

+TD50; Tumor Target Sites

+

+>  <Species>

+rat; mouse

+

+>  <ActivityOutcome_CPDBAS_Mutagenicity>

+inactive

+

+>  <ActivityScore_CPDBAS_Rat>

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+

+>  <TD50_Rat_Note>

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+

+>  <TargetSites_Rat_Male>

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+

+>  <TargetSites_Rat_Female>

+no positive results

+

+>  <ActivityOutcome_CPDBAS_Rat>

+inactive

+

+>  <TD50_Mouse_mg>

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+

+>  <TD50_Mouse_mmol>

+3.48031116722237E-03

+

+>  <ActivityScore_CPDBAS_Mouse>

+56

+

+>  <TD50_Mouse_Note>

+TD50 is harmonic mean of more than one positive test

+

+>  <TargetSites_Mouse_Male>

+liver

+

+>  <TargetSites_Mouse_BothSexes>

+liver

+

+>  <ActivityOutcome_CPDBAS_Mouse>

+active

+

+>  <ActivityOutcome_CPDBAS_SingleCellCall>

+active

+

+>  <NTP_TechnicalReport>

+TR 21; final call in CPDB differs due to additional data 

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/ALDRIN.html

+

+$$$$

+

+

+

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+

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+

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+

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+

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+$$$$

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+

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+

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+

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+

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+

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+

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+37

+

+>  <TD50_Mouse_Note>

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+

+>  <TargetSites_Mouse_Male>

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+

+>  <TargetSites_Mouse_Female>

+liver

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+active

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+active

+

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+multisite active; multisex active; multispecies active

+

+>  <NTP_TechnicalReport>

+TR 93

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE.HCl.html

+

+$$$$

+

+

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+

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+>  <Species>

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+

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+

+>  <TargetSites_Rat_Male>

+ear Zymbals gland; liver; skin

+

+>  <TargetSites_Rat_Female>

+ear Zymbals gland

+

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+

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+TD50 is harmonic mean of more than one positive test

+

+>  <TargetSites_Mouse_Male>

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+

+>  <TargetSites_Mouse_Female>

+liver

+

+>  <ActivityOutcome_CPDBAS_Mouse>

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+

+>  <ActivityOutcome_CPDBAS_SingleCellCall>

+active

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall>

+active

+

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+multisite active; multisex active; multispecies active

+

+>  <Note_CPDBAS>

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+

+>  <NTP_TechnicalReport>

+TR 93

+

+>  <ChemicalPage_URL>

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+

+$$$$

+

+

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+

+$$$$

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+

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+$$$$

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+

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+

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+

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+

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+

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+

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+

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+

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+

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+

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+

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+

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+

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+

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+

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+

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+multisite active; multisex active

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/2-AMINODIPHENYLENE%20OXIDE.html

+

+$$$$

+

+

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+

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+

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+

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+

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+

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+

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+

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+

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+

+>  <Species>

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+

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+

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+

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+

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+

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+

+>  <ChemicalPage_URL>

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+

+$$$$

+

+

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+$$$$

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+

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+$$$$

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+

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+

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+

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+

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+

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+

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+

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+

+$$$$

+

+

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+

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+

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+

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+organometallic

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+

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+

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+28300-74-5

+

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+single chemical compound

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+

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+    3.4642   -3.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3095   -3.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3095   -1.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4642   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6190   -1.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    1.1547   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    0.0000   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    0.4949   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.2230   -3.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.3777   -3.8092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0

+   10.3777   -5.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   11.5325   -3.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   12.6872   -3.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   13.8420   -3.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   14.9967   -3.8092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0

+  1  2  1  0  0  0  0

+  2  3  1  0  0  0  0

+  2 15  1  0  0  0  0

+  3  4  1  0  0  0  0

+  4  5  1  0  0  0  0

+  5  6  2  0  0  0  0

+  5 10  1  0  0  0  0

+  6  7  1  0  0  0  0

+  7  8  2  0  0  0  0

+  8  9  1  0  0  0  0

+  8 11  1  0  0  0  0

+  9 10  2  0  0  0  0

+ 11 12  1  0  0  0  0

+ 11 13  1  0  0  0  0

+ 11 14  1  0  0  0  0

+ 15 16  1  0  0  0  0

+ 16 17  2  0  0  0  0

+ 16 18  1  0  0  0  0

+ 18 19  1  0  0  0  0

+ 19 20  1  0  0  0  0

+ 20 21  1  0  0  0  0

+M  END

+>  <DSSTox_RID>

+20097

+

+>  <DSSTox_CID>

+97

+

+>  <DSSTox_Generic_SID>

+20097

+

+>  <DSSTox_FileID>

+98_CPDBAS_v5c

+

+>  <STRUCTURE_Formula>

+C15H23ClO4S

+

+>  <STRUCTURE_MolecularWeight>

+334.8587

+

+>  <STRUCTURE_ChemicalType>

+defined organic

+

+>  <STRUCTURE_TestedForm_DefinedOrganic>

+parent 

+

+>  <STRUCTURE_Shown>

+tested chemical

+

+>  <TestSubstance_ChemicalName>

+Aramite

+

+>  <TestSubstance_CASRN>

+140-57-8

+

+>  <TestSubstance_Description>

+single chemical compound

+

+>  <STRUCTURE_ChemicalName_IUPAC>

+2-chloroethyl 2-{[4-(1,1-dimethylethyl)phenyl]oxy}-1-methylethyl sulfite

+

+>  <STRUCTURE_SMILES>

+CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl

+

+>  <STRUCTURE_Parent_SMILES>

+CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl

+

+>  <STRUCTURE_InChI>

+InChI=1/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3

+

+>  <STRUCTURE_InChIKey>

+YKFRAOGHWKADFJ-UHFFFAOYAL

+

+>  <StudyType>

+Carcinogenicity

+

+>  <Endpoint>

+TD50; Tumor Target Sites

+

+>  <Species>

+rat; mouse

+

+>  <TD50_Rat_mg>

+96.7

+

+>  <TD50_Rat_mmol>

+0.288778520611828

+

+>  <ActivityScore_CPDBAS_Rat>

+31

+

+>  <TD50_Rat_Note>

+TD50 is harmonic mean of more than one positive test

+

+>  <TargetSites_Rat_BothSexes>

+liver

+

+>  <ActivityOutcome_CPDBAS_Rat>

+active

+

+>  <TD50_Mouse_mg>

+158

+

+>  <TD50_Mouse_mmol>

+0.471840809272687

+

+>  <ActivityScore_CPDBAS_Mouse>

+32

+

+>  <TargetSites_Mouse_Male>

+liver

+

+>  <TargetSites_Mouse_Female>

+no positive results

+

+>  <ActivityOutcome_CPDBAS_Mouse>

+active

+

+>  <ActivityOutcome_CPDBAS_SingleCellCall>

+active

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall>

+active

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>

+multispecies active

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/ARAMITE.html

+

+$$$$

+

+

+

+ 13 12  0  0  0  0  0  0  0  0  1 V2000

+    4.6515   -2.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3171   -1.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6482   -1.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3137   -2.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6482   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3171   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3137    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3278   -2.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6622   -3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3278   -4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6622   -1.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    0.0000   -2.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3311   -2.3477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0

+  1  2  1  0  0  0  0

+  1  6  2  0  0  0  0

+  1  8  1  0  0  0  0

+  2  3  1  0  0  0  0

+  3  4  1  0  0  0  0

+  3  7  1  0  0  0  0

+  4  5  1  0  0  0  0

+  5  6  1  0  0  0  0

+  8  9  1  0  0  0  0

+  8 11  2  0  0  0  0

+  9 10  1  0  0  0  0

+ 12 13  1  0  0  0  0

+M  END

+>  <DSSTox_RID>

+20098

+

+>  <DSSTox_CID>

+98

+

+>  <DSSTox_Generic_SID>

+20098

+

+>  <DSSTox_FileID>

+99_CPDBAS_v5c

+

+>  <STRUCTURE_Formula>

+C8H14ClNO2

+

+>  <STRUCTURE_MolecularWeight>

+191.6571

+

+>  <STRUCTURE_ChemicalType>

+defined organic

+

+>  <STRUCTURE_TestedForm_DefinedOrganic>

+complex HCl

+

+>  <STRUCTURE_Shown>

+tested chemical

+

+>  <TestSubstance_ChemicalName>

+Arecoline.HCl

+

+>  <TestSubstance_CASRN>

+61-94-9

+

+>  <TestSubstance_Description>

+single chemical compound

+

+>  <ChemicalNote>

+parent [63-75-2]

+

+>  <STRUCTURE_ChemicalName_IUPAC>

+methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride

+

+>  <STRUCTURE_SMILES>

+O=C(OC)C1=CCCN(C)C1.[H]Cl

+

+>  <STRUCTURE_Parent_SMILES>

+O=C(OC)C1=CCCN(C)C1

+

+>  <STRUCTURE_InChI>

+InChI=1/C8H13NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H

+

+>  <STRUCTURE_InChIKey>

+LQSWCSYIDIBGRR-UHFFFAOYAO

+

+>  <StudyType>

+Carcinogenicity

+

+>  <Endpoint>

+TD50; Tumor Target Sites

+

+>  <Species>

+mouse

+

+>  <TD50_Mouse_mg>

+39.5

+

+>  <TD50_Mouse_mmol>

+0.206097243462413

+

+>  <ActivityScore_CPDBAS_Mouse>

+36

+

+>  <TD50_Mouse_Note>

+TD50 is harmonic mean of more than one positive test

+

+>  <TargetSites_Mouse_Male>

+lung; stomach; vascular system

+

+>  <TargetSites_Mouse_Female>

+lung; vascular system

+

+>  <ActivityOutcome_CPDBAS_Mouse>

+active

+

+>  <ActivityOutcome_CPDBAS_SingleCellCall>

+active

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall>

+active

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>

+multisite active; multisex active

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/ARECOLINE.HCl.html

+

+$$$$

+

+

+

+ 26 28  0  0  0  0  0  0  0  0  2 V2000

+    4.6012   -5.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9551   -4.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4264   -7.5675    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0

+    4.6012   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6530   -4.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9032   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5493   -4.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9551   -1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9032   -5.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0069   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6530   -1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0069   -5.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3564   -0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1244   -7.5675    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0

+    2.2516   -0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0725   -8.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3089    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8416   -4.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    0.7147   -5.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5258   -6.2361    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0

+    6.5493   -1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4975   -5.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8416   -1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4975   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7897   -5.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    0.0000   -3.4949    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0

+  1  2  1  0  0  0  0

+  1  3  1  0  0  0  0

+  1  9  2  0  0  0  0

+  2  4  2  0  0  0  0

+  2  5  1  0  0  0  0

+  3 14  1  0  0  0  0

+  3 16  2  0  0  0  0

+  4  8  1  0  0  0  0

+  4  6  1  0  0  0  0

+  5 10  2  0  0  0  0

+  5 12  1  0  0  0  0

+  6  7  2  0  0  0  0

+  6 21  1  0  0  0  0

+  7  9  1  0  0  0  0

+  7 18  1  0  0  0  0

+  8 13  1  0  0  0  0

+  8 11  2  0  0  0  0

+ 10 11  1  0  0  0  0

+ 11 15  1  0  0  0  0

+ 12 19  2  0  0  0  0

+ 12 20  1  0  0  0  0

+ 13 17  1  0  0  0  0

+ 15 17  1  0  0  0  0

+ 18 22  1  0  0  0  0

+ 18 24  2  0  0  0  0

+ 21 23  2  0  0  0  0

+ 22 25  1  0  0  0  0

+ 23 24  1  0  0  0  0

+M  CHG  4   3   1  14  -1  20  -1  26   1

+M  END

+>  <DSSTox_RID>

+20099

+

+>  <DSSTox_CID>

+99

+

+>  <DSSTox_Generic_SID>

+20099

+

+>  <DSSTox_FileID>

+100_CPDBAS_v5c

+

+>  <STRUCTURE_Formula>

+C17H10NNaO7

+

+>  <STRUCTURE_MolecularWeight>

+363.2536

+

+>  <STRUCTURE_ChemicalType>

+defined organic

+

+>  <STRUCTURE_TestedForm_DefinedOrganic>

+salt Na

+

+>  <STRUCTURE_Shown>

+representative component in mixture

+

+>  <TestSubstance_ChemicalName>

+Aristolochic acid, sodium salt (77% AA I, 21% AA II)

+

+>  <TestSubstance_CASRN>

+10190-99-5

+

+>  <TestSubstance_Description>

+mixture or formulation

+

+>  <ChemicalNote>

+structure shown AA I,  parent [313-67-7]; AA II 6-Nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, sodium salt, AA II parent [475-80-9]

+

+>  <STRUCTURE_ChemicalName_IUPAC>

+sodium 8-(methyloxy)-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylate

+

+>  <STRUCTURE_SMILES>

+[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+]

+

+>  <STRUCTURE_Parent_SMILES>

+[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O

+

+>  <STRUCTURE_InChI>

+InChI=1/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1/fC17H10NO7.Na/q-1;m

+

+>  <STRUCTURE_InChIKey>

+BQVOPWJSBBMGBR-KEMNOBITCY

+

+>  <StudyType>

+Carcinogenicity

+

+>  <Endpoint>

+TD50; Tumor Target Sites

+

+>  <Species>

+rat

+

+>  <ActivityOutcome_CPDBAS_Mutagenicity>

+active

+

+>  <TD50_Rat_mg>

+0.0141

+

+>  <ActivityScore_CPDBAS_Rat>

+50

+

+>  <TD50_Rat_Note>

+TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active

+

+>  <TargetSites_Rat_Male>

+stomach 

+

+>  <TargetSites_Rat_Female>

+stomach

+

+>  <ActivityOutcome_CPDBAS_Rat>

+active

+

+>  <ActivityOutcome_CPDBAS_SingleCellCall>

+active

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall>

+active

+

+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>

+multisex active

+

+>  <Note_CPDBAS>

+kidney and urinary bladder were additional target sites but experiments too short to meet the inclusion rules of the CPDB; Rat added v2a; Mutagenicity_SAL_CPDB added v3a; TD50_Rat_mmol conversion from mg value not provided due to substance being a mixture

+

+>  <ChemicalPage_URL>

+http://potency.berkeley.edu/chempages/ARISTOLOCHIC%20ACID,%20SODIUM%20SALT%20(77%25%20AA%20I,%2021%25%20AA%20I.html

+

+$$$$

diff --git a/test/data/EPAFHM.csv b/test/data/EPAFHM.csv
new file mode 100644
index 0000000..9092abc
--- /dev/null
+++ b/test/data/EPAFHM.csv
@@ -0,0 +1,618 @@
+"STRUCTURE_SMILES","LC50_mmol"
+"C1=CC(C=O)=CC(OC)=C1OCCCCCC",1.13E-02
+"C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O",2.66E-01
+"CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1",
+"C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2",7.69E-03
+"CC1=C(NC=O)C=CC=C1Cl",2.75E-01
+"CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1",3.23E-03
+"C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C",5.33E-02
+"CCCSCCSCCC",4.22E-02
+"CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1",
+"OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO",
+"CCCSCCCCSCCC",1.45E-02
+"C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3",
+"C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3",
+"ClCCOC(=O)NC1CCCCC1",1.70E-01
+"O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC",2.08E+00
+"OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]",5.92E-02
+"NC(=O)OCC",5.88E+01
+"[O-]C(C1=CC=CC=C1O)=O.[Na+]",1.25E+01
+"C1=CC=CC=C1C(=O)N",5.46E+00
+"CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-]",7.07E-01
+"CN(C)N",1.31E-01
+"CC(C(C(NC([O-])=N1)=O)(C1=O)CC)CCC.[Na+]",1.99E-01
+"N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O",3.77E-01
+"O=C1C2=C(N=CN2C)N(C(=O)N1C)C",7.78E-01
+"C1=CC=C2C(=C1)C(=O)C(C)=CC2=O",6.39E-04
+"OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl",4.44E-03
+"OC1=CC(C)=C(Cl)C=C1",3.84E-02
+"[H]Cl.C1=CC=CC=C1CC2=NCCN2",1.80E+00
+"O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C",7.82E-02
+"O(CC)CC",3.45E+01
+"O=C2N5[C@@]3([H])[C@@]1([H])[C@](C[C@]4([H])N(C7)CC[C@]34C6=C5C=CC=C6)([H])C7=CCO[C@]([H])1C2.O=C9N%12[C@@]%10([H])[C@@]8([H])[C@](C[C@]%11([H])N(C%14)CC[C@]%10%11C%13=C%12C=CC=C%13)([H])C%14=CCO[C@]([H])8C9.O=S(O)(O)=O",1.11E-03
+"NC1=CC=CC=C1",1.13E+00
+"O=C(OC1=C2C(=CC=C1)C=CC=C2)NC",4.35E-02
+"CCO",3.19E+02
+"C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O",5.30E-02
+"C1(O)=CC=CC=C1C(=O)N",7.36E-01
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+"CC(C)(C)C1=CC=C(C=C)C=C1",3.06E-03
+"O=P(OCC)(SCCSCC)OCC",6.19E-02
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diff --git a/test/data/EPAFHM.mini.csv b/test/data/EPAFHM.mini.csv
new file mode 100644
index 0000000..c86cd33
--- /dev/null
+++ b/test/data/EPAFHM.mini.csv
@@ -0,0 +1,21 @@
+"STRUCTURE_SMILES","LC50_mmol"
+"C1=CC(C=O)=CC(OC)=C1OCCCCCC",1.13E-02
+"C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O",2.66E-01
+"CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1",
+"C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2",7.69E-03
+"CC1=C(NC=O)C=CC=C1Cl",2.75E-01
+"CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1",3.23E-03
+"C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C",5.33E-02
+"CCCSCCSCCC",4.22E-02
+"CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1",
+"OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO",
+"CCCSCCCCSCCC",1.45E-02
+"C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3",
+"C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3",
+"ClCCOC(=O)NC1CCCCC1",1.70E-01
+"O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC",2.08E+00
+"OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]",5.92E-02
+"NC(=O)OCC",5.88E+01
+"[O-]C(C1=CC=CC=C1O)=O.[Na+]",1.25E+01
+"C1=CC=CC=C1C(=O)N",5.46E+00
+"CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-]",7.07E-01
diff --git a/test/data/ISSCAN-multi.csv b/test/data/ISSCAN-multi.csv
new file mode 100644
index 0000000..b404683
--- /dev/null
+++ b/test/data/ISSCAN-multi.csv
@@ -0,0 +1,59 @@
+SMILES,ISSCAN
+CC(CCl)Cl,1
+C(Br)(Br)Br,1
+C=C(C)CCl,1
+O=Cc1ccco1,1
+COC34(C(COC(N)=O)C=1C(=O)C(N)=C(C)C(=O)C=1N4(CC2NC23)),1
+CC(N)Cc1ccccc1.CC(N)Cc1ccccc1,1
+Cc1cc(ccc1(N))C(=C2C=CC(=N)C=C2)c3ccc(N)cc3,1
+Oc1ccc(cc1)c2ccccc2,1
+CC(C)C=O,1
+N#CC(C#N)=Cc1ccccc1Cl,1
+Nc1ccc(cc1(N))[N+](=O)[O-],2
+NC(CCC(=O)NNc1ccc(CO)cc1)C(O)=O,2
+c1ccc2c(c1)nc(s2)SSc4nc3ccccc3s4,2
+C=CC=O,2
+CC(=O)Nc3cccc2Cc1ccccc1c23,2
+Cc1cccc2cccnc12,2
+Cc1ccc2ncccc2(c1),2
+CBr,2
+Nc1cc(ccc1(C(=O)O))[N+](=O)[O-],2
+C1N2CN3CN1CN(C2)C3,2
+O=[N+]([O-])c2cccc1ccccc12,2
+Oc1cccc2cccnc12,2
+O=CC(=C(C(=O)O)Cl)Cl,2
+CC1CN(N=O)C(=O)NC1(=O),2
+O1C2C1C3C4C2C5C3C6(C4(C(C5(C6(Cl)Cl)Cl)Cl)Cl)Cl,2
+OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,2
+Cc1cc(N)ccc1(N).OS(=O)(=O)O,2
+CC(O)CCl,2
+O=[N+]([O-])C(Cl)(Cl)Cl,2
+Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2,2
+c1cc2ccc3cccc4ccc(c1)c2c34,2
+CC(=O)Nc1ccc(cc1)C(=O)CCl,2
+FC(F)Cl,2
+CN(N=O)c1ccc(cc1)[N+](=O)[O-],2
+C=CC,2
+Oc4c(cc1cc(ccc1c4(N=Nc2ccc(c3ccccc23)S(=O)(=O)[O-]))S(=O)(=O)[O-])S(=O)(=O)[O-],0
+CC=NN(C)C=O,0
+Nc2ccc(N=Nc1ccccc1)c(N)n2,0
+Cc3cc(C)c(N=Nc1cc(c2ccccc2(c1(O)))S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-],0
+[O-]c1ccccc1c2ccccc2,0
+NNC(N)=O,0
+CNNCc1ccc(cc1)C(=O)NC(C)C,0
+c1cc(c(cc1c2ccc(c(c2Cl)Cl)Cl)Cl)Cl,0
+CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(C=C3)=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])c5ccc(cc5)S(=O)(=O)[O-],0
+COC(=O)C(c1ccccc1)C2CCCCN2,0
+CCCCC(CC)COS(=O)(=O)[O-],0
+Nc1ccccc1,0
+Cc1cccc(N)c1,0
+CN(C)CCN(Cc1cccs1)c2ccccn2,0
+CN(C)CCOC(C)(c1ccccc1)c2ccccn2,0
+Cc1cc(C)c(cc1(C))N=Nc3c(O)c(cc2cc(ccc23)S(=O)(=O)[O-])S(=O)(=O)[O-],0
+Cc1ccccc1(N),0
+CCC1(C(=O)N=C([O-])NC1(=O))c2ccccc2,0
+Nc5cc(cc6cc(c(N=Nc1ccc(cc1(O))c4ccc(N=Nc2c(O)c3c(N)cc(cc3(cc2S(=O)(=O)[O-]))S(=O)(=O)[O-])c(O)[c-]4)c(O)c56)S(=O)(=O)[O-])S(=O)(=O)[O-],0
+O=C1[N-]S(=O)(=O)c2ccccc12,0
+CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C,0
+C13(C4(C2(C5(C(C1(C2(Cl)Cl)Cl)(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,0
+CCOCCc1c(nc(N)[n+]2[nH]cnc12)c3ccccc3,0
diff --git a/test/data/cpdb_100.csv b/test/data/cpdb_100.csv
new file mode 100644
index 0000000..e691ccc
--- /dev/null
+++ b/test/data/cpdb_100.csv
@@ -0,0 +1,101 @@
+"STRUCTURE_Parent_SMILES ","STRUCTURE_InChI ","ActivityOutcome_CPDBAS_MultiCellCall ","STRUCTURE_Shown ","TestSubstance_ChemicalName ","ActivityScore_CPDBAS_Rat ","TD50_Hamster_mg mg","TD50_Rat_mmol mmol","ActivityOutcome_CPDBAS_SingleCellCall ","TD50_Rat_Note ","STRUCTURE_MolecularWeight ","TD50_Dog_mg mg","TargetSites_Mouse_BothSexes ","DSSTox_CID ","STRUCTURE_ChemicalName_IUPAC ","NTP_TechnicalReport ","TD50_Cynomolgus_mg mg","ActivityOutcome_CPDBAS_Rat ","ActivityOutcome_CPDBAS_Mutagenicity ","ActivityScore_CPDBAS_Mouse ","STRUCTURE_InChIKey ","ChemicalNote ","ActivityOutcome_CPDBAS_MultiCellCall_Details ","TestSubstance_CASRN ","DSSTox_RID ","TargetSites_Mouse_Male ","TD50_Dog_Primates_Note ","STRUCTURE_Formula ","TD50_Rat_mg mg","TestSubstance_Description ","ActivityScore_CPDBAS_Hamster ","Endpoint ","TargetSites_Cynomolgus ","STRUCTURE_TestedForm_DefinedOrganic ","StudyType ","Note_CPDBAS ","TargetSites_Rhesus ","DSSTox_FileID ","TD50_Mouse_mmol mmol","ActivityOutcome_CPDBAS_Dog_Primates ","ChemicalPage_URL ","TD50_Mouse_Note ","ActivityOutcome_CPDBAS_Hamster ","TD50_Mouse_mg mg","STRUCTURE_ChemicalType ","TargetSites_Rat_Male ","TargetSites_Hamster_Female ","TargetSites_Dog ","TargetSites_Mouse_Female ","TargetSites_Hamster_BothSexes ","STRUCTURE_SMILES ","ActivityOutcome_CPDBAS_Mouse ","TargetSites_Rat_BothSexes ","TargetSites_Hamster_Male ","TD50_Hamster_mmol mmol","TD50_Hamster_Note ","Species ","TargetSites_Rat_Female ","DSSTox_Generic_SID ","TD50_Rhesus_mg mg"
+"NC1C=CC2=C(N=1)NC3=CC=CC=C23","InChI=1/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)/f/h13H,12H2","active","tested chemical","A-alpha-C",blank,blank,blank,"active","blank",183.2122039794922,blank,"blank",1.0,"9H-pyrido[2,3-b]indol-2-amine","blank",blank,"blank","active",35.0,"FJTNLJLPLJDTRM-DXMPFREMCP","blank","multisite active; multisex active","26148-68-5",20001.0,"liver; vascular system","blank","C11H9N3",blank,"single chemical compound",blank,"TD50; Tumor Target Sites","blank","parent","Carcinogenicity","blank","blank","1_CPDBAS_v5d",0.2720000147819519,"blank","http://potency.berkeley.edu/chempages/A-alpha-C.html","TD50 is harmonic mean of more than one positive test","blank",49.79999923706055,"defined organic","blank","blank","blank","liver; vascular system","blank","NC1C=CC2=C(N=1)NC3=CC=CC=C23","active","blank","blank",blank,"blank","mouse","blank",20001.0,blank
+"O=S(NC1=O)(OC(C)=C1)=O","InChI=1/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1/fC4H4NO4S.K/q-1;m","inactive","tested chemical","Acesulfame-K",,,,"inactive","",201.24220275878906,,"",10606.0,"potassium 6-methyl-4-oxo-4H-1,2,3-oxathiazin-3-ide 2,2-dioxide","",,"","",0.0,"WBZFUFAFFUEMEI-COHKJUPYCC","parent [33665-90-6]","multisex inactive","55589-62-3",40770.0,"no positive results","","C4H4KNO4S",,"single chemical compound",,"TD50; Tumor Target Sites","","salt K","Carcinogenicity","Mouse added v5a; chemical added v5a","","2_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACESULFAME-K.html","no positive results","",,"defined organic","","","","no positive results","","O=S([N-]C1=O)(OC(C)=C1)=O.[K+]","inactive","","",,"","mouse","",30606.0,
+"CC=O","InChI=1/C2H4O/c1-2-3/h2H,1H3","active","tested chemical","Acetaldehyde",20.0,565.0,3.4700000286102295,"active","TD50 is harmonic mean of more than one positive test",44.0526008605957,,"",2.0,"acetaldehyde","",,"active","inactive",,"IKHGUXGNUITLKF-UHFFFAOYAB","","multisite active; multisex active; multispecies active","75-07-0",20002.0,"","","C2H4O",153.0,"single chemical compound",1.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","3_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETALDEHYDE.html","","active",,"defined organic","nasal cavity","oral cavity","","","","CC=O","","","nasal cavity; oral cavity",12.800000190734863,"TD50 is harmonic mean of more than one positive test","rat; hamster","nasal cavity",39224.0,
+"CC=NN(C)C=O","InChI=1/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+","active","tested chemical","Acetaldehyde methylformylhydrazone",,,,"active","",100.12000274658203,,"",3.0,"N'-[(1E)-ethylidene]-N-methylformic hydrazide","",,"","inactive",46.0,"IMAGWKUTFZRWSB-HWKANZROBR","","multisite active; multisex active","16568-02-8",20003.0,"lung; preputial gland","","C4H8N2O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","4_CPDBAS_v5d",0.025100000202655792,"","http://potency.berkeley.edu/chempages/ACETALDEHYDE%20METHYLFORMYLHYDRAZONE.html","TD50 is harmonic mean of more than one positive test","",2.509999990463257,"defined organic","","","","clitoral gland; lung; stomach","","CC=NN(C)C=O","active","","",,"","mouse","",39225.0,
+"CC=NO","InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+","","tested chemical","Acetaldoxime",0.0,,,"inactive","no positive results",59.06719970703125,,"",4.0,"(1E)-acetaldehyde oxime","",,"inactive","inactive",,"FZENGILVLUJGJX-NSCUHMNNBP","","","107-29-9",20004.0,"","","C2H5NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","5_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETALDOXIME.html","","",,"defined organic","no positive results","","","","","CC=NO","","","",,"","rat","",20004.0,
+"CC(=O)N","InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2","active","tested chemical","Acetamide",21.0,,3.049999952316284,"active","TD50 is harmonic mean of more than one positive test",59.06719970703125,,"",5.0,"acetamide","",,"active","inactive",9.0,"DLFVBJFMPXGRIB-ZZOWFUDICC","","multisite active; multisex active; multispecies active","60-35-5",20005.0,"hematopoietic system","","C2H5NO",180.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","6_CPDBAS_v5d",51.0,"","http://potency.berkeley.edu/chempages/ACETAMIDE.html","","",3010.0,"defined organic","liver","","","no positive results","","CC(=O)N","active","","",,"","rat; mouse","liver",20005.0,
+"C1(=CC=C(C=C1)O)NC(C)=O","InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H","active","tested chemical","Acetaminophen",20.0,,3.2699999809265137,"active","TD50 is harmonic mean of more than one positive test",151.16259765625,,"",6.0,"N-(4-hydroxyphenyl)acetamide","TR 394; final call in CPDB differs due to additional data",,"active","inactive",17.0,"RZVAJINKPMORJF-BGGKNDAXCW","","multisite active; multisex active; multispecies active","103-90-2",20006.0,"liver","","C8H9NO2",495.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","7_CPDBAS_v5d",10.699999809265137,"","http://potency.berkeley.edu/chempages/ACETAMINOPHEN.html","TD50 is harmonic mean of more than one positive test","",1620.0,"defined organic","liver; urinary bladder","","","liver","","C1(=CC=C(C=C1)O)NC(C)=O","active","","",,"","rat; mouse","liver; urinary bladder",20006.0,
+"O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2","InChI=1/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)/f/h16-17H","inactive","tested chemical","Acetohexamide",0.0,,,"inactive","no positive results",324.3952941894531,,"",7.0,"4-acetyl-N-[(cyclohexylamino)carbonyl]benzenesulfonamide","TR 050",,"inactive","inactive",0.0,"VGZSUPCWNCWDAN-XQMQJMAZCC","","multisex inactive; multispecies inactive","968-81-0",20007.0,"no positive results","","C15H20N2O4S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","8_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETOHEXAMIDE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2","inactive","","",,"","rat; mouse","no positive results",20007.0,
+"C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-]","InChI=1/C10H10N4O3S/c1-6(2)12-13-10-11-5-8(18-10)7-3-4-9(17-7)14(15)16/h3-5H,1-2H3,(H,11,13)/f/h13H","","tested chemical","Acetone[4-(5-nitro-2-furyl)-2-thiazolyl] hydrazone",43.0,,0.022700000554323196,"active","",266.27398681640625,,"",8.0,"propan-2-one [5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]hydrazone","",,"active","",,"CUWVNOSSZYUJAE-NDKGDYFDCK","","","18523-69-8",20008.0,"","","C10H10N4O3S",6.050000190734863,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","9_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETONE[4-(5-NITRO-2-FURYL)-2-THIAZOLYL]HYDRAZONE.html","","",,"defined organic","","","","","","C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-]","","","",,"","rat","stomach",20008.0,
+"CC#N","InChI=1/C2H3N/c1-2-3/h1H3","inactive","tested chemical","Acetonitrile ",0.0,,,"inactive","no positive results",41.05189895629883,,"",9.0,"acetonitrile","TR 447",,"inactive","inactive",0.0,"WEVYAHXRMPXWCK-UHFFFAOYAJ","","multisex inactive; multispecies inactive","75-05-8",20009.0,"no positive results","","C2H3N",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","10_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETONITRILE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","CC#N","inactive","","",,"","rat; mouse","no positive results",20009.0,
+"CC(=NO)C","InChI=1/C3H7NO/c1-3(2)4-5/h5H,1-2H3","","tested chemical","Acetoxime",34.0,,0.16599999368190765,"active","",73.09380340576172,,"",10.0,"propan-2-one oxime","",,"active","",,"PXAJQJMDEXJWFB-UHFFFAOYAK","","","127-06-0",20010.0,"","","C3H7NO",12.100000381469727,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","11_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETOXIME.html","","",,"defined organic","liver","","","","","CC(=NO)C","","","",,"","rat","no positive results",20010.0,
+"O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C","InChI=1/C12H12O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h3-6,10H,1,7H2,2H3","","tested chemical","1'-Acetoxysafrole",35.0,,0.11400000005960464,"active","TD50 is harmonic mean of more than one positive test",220.22129821777344,,"",11.0,"1-(1,3-benzodioxol-5-yl)prop-2-en-1-yl acetate","",,"active","active",0.0,"TXUCQVJZBXYDKH-UHFFFAOYAY","","","34627-78-6",20011.0,"no positive results","","C12H12O4",25.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","12_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1'-ACETOXYSAFROLE.html","no positive results","",,"defined organic","stomach","","","","","O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C","inactive","","",,"","rat; mouse","",39226.0,
+"N(NC(C)=O)C1=CC=C(C=C1)CO","InChI=1/C9H12N2O2/c1-7(13)10-11-9-4-2-8(6-12)3-5-9/h2-5,11-12H,6H2,1H3,(H,10,13)/f/h10H","active","tested chemical","N'-Acetyl-4-(hydroxymethyl) phenylhydrazine",,,,"active","",180.20599365234375,,"",12.0,"N'-[4-(hydroxymethyl)phenyl]acetohydrazide","",,"","",27.0,"UFFJUAYKLIGSJF-KZFATGLACR","","multisite active; multisex active","65734-38-5",20012.0,"lung; vascular system","","C9H12N2O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","13_CPDBAS_v5d",1.340000033378601,"","http://potency.berkeley.edu/chempages/N'-ACETYL-4-(HYDROXYMETHYL)PHENYLHYDRAZINE.html","TD50 is harmonic mean of more than one positive test","",241.0,"defined organic","","","","lung; vascular system","","N(NC(C)=O)C1=CC=C(C=C1)CO","active","","",,"","mouse","",20012.0,
+"N(NC(C)=O)C(C1=CC=NC=C1)=O","InChI=1/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)/f/h10-11H","active","tested chemical","1-Acetyl-2-isonicotinoylhydrazine",,,,"active","",179.17799377441406,,"",13.0,"N'-acetylpyridine-4-carbohydrazide","",,"","",25.0,"CVBGNAKQQUWBQV-PZWAIHAUCF","","multisex active","1078-38-2",20013.0,"lung","","C8H9N3O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","14_CPDBAS_v5d",1.840000033378601,"","http://potency.berkeley.edu/chempages/1-ACETYL-2-ISONICOTINOYLHYDRAZINE.html","TD50 is harmonic mean of more than one positive test","",330.0,"defined organic","","","","lung","","N(NC(C)=O)C(C1=CC=NC=C1)=O","active","","",,"","mouse","",20013.0,
+"O=C1C(C(=O)OC(=C1)C)C(=O)C","InChI=1/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3","inactive","tested chemical","3-Acetyl-6-methyl-2,4-pyrandione",,,,"inactive","",168.1488037109375,,"",14.0,"3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione","",,"","",0.0,"PGRHXDWITVMQBC-UHFFFAOYAH","tautomers","multisex inactive","520-45-6",20014.0,"no positive results","","C8H8O4",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","15_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/3-ACETYL-6-METHYL-2,4-PYRANDIONE.html","no positive results","",,"defined organic","","","","no positive results","","O=C1C(C(=O)OC(=C1)C)C(=O)C","inactive","","",,"","mouse","",20014.0,
+"C1(NNC(C)=O)=CC=CC=C1","InChI=1/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)/f/h9H","active","tested chemical","1-Acetyl-2-phenylhydrazine",,,,"active","",150.17779541015625,,"",15.0,"N'-phenylacetohydrazide","",,"","active",34.0,"UICBCXONCUFSOI-BGGKNDAXCP","","multisex active","114-83-0",20015.0,"vascular system","","C8H10N2O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","16_CPDBAS_v5d",0.3409999907016754,"","http://potency.berkeley.edu/chempages/1-ACETYL-2-PHENYLHYDRAZINE.html","TD50 is harmonic mean of more than one positive test","",51.20000076293945,"defined organic","","","","vascular system","","C1(NNC(C)=O)=CC=CC=C1","active","","",,"","mouse","",20015.0,
+"CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2","InChI=1/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)/f/h15H","","tested chemical","4-Acetylaminobiphenyl",49.0,,0.00559999980032444,"active","",211.26280212402344,,"",16.0,"N-biphenyl-4-ylacetamide","",,"active","",,"SVLDILRDQOVJED-YAQRNVERCM","","","4075-79-0",20016.0,"","","C14H13NO",1.1799999475479126,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","17_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-ACETYLAMINOBIPHENYL.html","","",,"defined organic","","","","","","CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2","","","",,"","rat","mammary gland",39243.0,
+"CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1","InChI=1/C15H13NO/c1-10(17)16-15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15/h2-8H,9H2,1H3,(H,16,17)/f/h16H","","tested chemical","1-Acetylaminofluorene",0.0,,,"inactive","no positive results",223.2738037109375,,"",17.0,"N-9H-fluoren-1-ylacetamide","",,"inactive","",,"POECHIXSIXBYKI-WYUMXYHSCQ","","","28314-03-6",20017.0,"","","C15H13NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","18_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-ACETYLAMINOFLUORENE.html","","",,"defined organic","","","","","","CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1","","","",,"","rat","no positive results",20017.0,
+"C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O","InChI=1/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)/f/h16H","active","tested chemical","2-Acetylaminofluorene",49.0,17.399999618530273,0.005499999970197678,"active","TD50 is harmonic mean of more than one positive test",223.26980590820312,,"",18.0,"N-9H-fluoren-2-ylacetamide","",,"active","active",45.0,"CZIHNRWJTSTCEX-WYUMXYHSCF","","multisite active; multisex active; multispecies active","53-96-3",20018.0,"liver; urinary bladder","no positive results for Rhesus","C15H13NO",1.2200000286102295,"single chemical compound",53.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","no positive results","19_CPDBAS_v5d",0.03400000184774399,"inactive","http://potency.berkeley.edu/chempages/2-ACETYLAMINOFLUORENE.html","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results","active",7.590000152587891,"defined organic","liver; mammary gland; skin","no positive results","","liver; urinary bladder","","C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O","active","","liver",0.0778999999165535,"","rat; mouse; hamster; rhesus","liver; mammary gland; skin",39227.0,
+"C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O","InChI=1/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)/f/h16H","","tested chemical","4-Acetylaminofluorene",0.0,,,"inactive","no positive results",223.26980590820312,,"",19.0,"N-9H-fluoren-4-ylacetamide","",,"inactive","active",,"PHPWISAFHNEMSR-WYUMXYHSCU","","","28322-02-3",20019.0,"","","C15H13NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","20_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-ACETYLAMINOFLUORENE.html","","",,"defined organic","","","","","","C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O","","","",,"","rat","no positive results",20019.0,
+"O=C(O)Cc1ccc(cc1)NC(C)=O","InChI=1/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/f/h11,13H","inactive","tested chemical","4-Acetylaminophenylacetic acid",0.0,,,"inactive","no positive results",193.19920349121094,,"",20.0,"[4-(acetylamino)phenyl]acetic acid","",,"inactive","",0.0,"MROJXXOCABQVEF-KZZMUEETCP","","multisex inactive; multispecies inactive","18699-02-0",20020.0,"no positive results","","C10H11NO3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a; Mouse added v2a","","21_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-ACETYLAMINOPHENYLACETIC%20ACID.html","no positive results","",,"defined organic","no positive results","","","no positive results","","O=C(O)Cc1ccc(cc1)NC(C)=O","inactive","","",,"","rat; mouse","no positive results",20020.0,
+"CC(=O)N[C@@H](CS)C(=O)O","InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H","","tested chemical","N-acetylcysteine",0.0,,,"inactive","no positive results",163.1949005126953,,"",21.0,"N-acetyl-L-cysteine","",,"inactive","",,"PWKSKIMOESPYIA-JVBVHTJODB","stereochem","","616-91-1",20021.0,"","","C5H9NO3S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a","","22_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/N-ACETYLCYSTEINE.html","","",,"defined organic","no positive results","","","","","CC(=O)N[C@@H](CS)C(=O)O","","","",,"","rat","",20021.0,
+"OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]","InChI=1/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)/f/h20H","active","tested chemical","Acifluorfen",,,,"active","",361.65728759765625,,"",22.0,"5-{[2-chloro-4-(trifluoromethyl)phenyl]oxy}-2-nitrobenzoic acid","",,"","",33.0,"NUFNQYOELLVIPL-UYBDAZJACV","","multisite active; multisex active","50594-66-6",20022.0,"liver; stomach","","C14H7ClF3NO5",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","23_CPDBAS_v5d",0.38999998569488525,"","http://potency.berkeley.edu/chempages/ACIFLUORFEN.html","TD50 is harmonic mean of more than one positive test","",141.0,"defined organic","","","","liver; stomach","","OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]","active","","",,"","mouse","",20022.0,
+"C=CC=O","InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2","inactive","tested chemical","Acrolein ",0.0,,,"inactive","no positive results",56.06330108642578,,"",23.0,"acrylaldehyde","",,"inactive","active",0.0,"HGINCPLSRVDWNT-UHFFFAOYAQ","","multisex inactive; multispecies inactive","107-02-8",20023.0,"no positive results","","C3H4O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","24_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACROLEIN.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C=CC=O","inactive","","",,"","rat; mouse","no positive results",20023.0,
+"C=CC(OCC)OCC","InChI=1/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3","inactive","tested chemical","Acrolein diethylacetal",0.0,,,"inactive","no positive results",130.1864013671875,,"",24.0,"3,3-bis(ethyloxy)prop-1-ene","",,"inactive","",,"MCIPQLOKVXSHTD-UHFFFAOYAI","","multisex inactive","3054-95-3",20024.0,"","","C7H14O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","25_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACROLEIN%20DIETHYLACETAL.html","","",,"defined organic","no positive results","","","","","C=CC(OCC)OCC","","","",,"","rat","no positive results",20024.0,
+"C=C/C=N/O","InChI=1/C3H5NO/c1-2-3-4-5/h2-3,5H,1H2/b4-3+","inactive","tested chemical","Acrolein oxime",0.0,,,"inactive","no positive results",71.07859802246094,,"",25.0,"(1E)-prop-2-enal oxime","",,"inactive","",,"KMNIXISXZFPRDC-ONEGZZNKBI","","multisex inactive","5314-33-0",20025.0,"","","C3H5NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","26_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACROLEIN%20OXIME.html","","",,"defined organic","no positive results","","","","","C=C/C=N/O","","","",,"","rat","no positive results",20025.0,
+"CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O","InChI=1/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3","active","tested chemical","Acronycine",55.0,,0.0015999999595806003,"active","positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test",321.36981201171875,,"",26.0,"3,3,12-trimethyl-6-(methyloxy)-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one","TR 49",,"active","",0.0,"SMPZPKRDRQOOHT-UHFFFAOYAD","","multisite active; multisex active","7008-42-6",20026.0,"NTP bioassay inadequate","","C20H19NO3",0.5049999952316284,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","ActivityOutcome_CPDBAS_Mouse modified v5d","","27_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACRONYCINE.html","only experiment is NCI NTP bioassay inadequate","",,"defined organic","bone; peritoneal cavity","","","NTP bioassay inadequate","","CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O","unspecified","","",,"","rat; mouse","mammary gland; peritoneal cavity",20026.0,
+"NC(=O)C=C","InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2","active","tested chemical","Acrylamide ",39.0,,0.052799999713897705,"active","TD50 is harmonic mean of more than one positive test",71.0779037475586,,"",27.0,"acrylamide","",,"active","inactive",,"HRPVXLWXLXDGHG-LGEMBHMGCJ","","multisite active; multisex active","79-06-1",20027.0,"","","C3H5NO",3.75,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat modified v3a","","28_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACRYLAMIDE.html","","",,"defined organic","nervous system; peritoneal cavity; thyroid gland","","","","","NC(=O)C=C","","","",,"","rat","clitoral gland; mammary gland; nervous system; oral cavity; thyroid gland; uterus",20027.0,
+"OC(=O)C=C","InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H","inactive","tested chemical","Acrylic acid",0.0,,,"inactive","no positive results",72.06269836425781,,"",28.0,"acrylic acid","",,"inactive","inactive",,"NIXOWILDQLNWCW-JLSKMEETCA","","multisex inactive","79-10-7",20028.0,"","","C3H4O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","29_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACRYLIC%20ACID.html","","",,"defined organic","no positive results","","","","","OC(=O)C=C","","","",,"","rat","no positive results",39229.0,
+"C=CC#N","InChI=1/C3H3N/c1-2-3-4/h2H,1H2","active","tested chemical","Acrylonitrile ",31.0,,0.3179999887943268,"active","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results",53.062599182128906,,"",29.0,"acrylonitrile","",,"active","active",39.0,"NLHHRLWOUZZQLW-UHFFFAOYAG","","multisite active; multisex active","107-13-1",20029.0,"harderian gland; stomach","","C3H3N",16.899999618530273,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Mouse added v5a","","30_CPDBAS_v5d",0.11900000274181366,"","http://potency.berkeley.edu/chempages/ACRYLONITRILE.html","TD50 is harmonic mean of more than one positive test","",6.320000171661377,"defined organic","ear Zymbals gland; nervous system; oral cavity; small intestine; stomach","","","harderian gland; stomach","","C=CC#N","active","","",,"","rat; mouse","ear Zymbals gland; mammary gland; nasal cavity; nervous system; oral cavity; small intestine; stomach",20029.0,
+"O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N","InChI=1/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)73(16)50(30(6)7)63(88)90-35(12)46(57(82)67-44)69-55(80)41-42(64)51(78)33(10)53-48(41)65-47-36(23-22-32(9)52(47)91-53)54(79)68-45-34(11)89-62(87)49(29(4)5)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(45)81/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t31-,34+,35+,37-,38-,43+,44+,45-,46-,49-,50-/m0/s1/f/h66-69H","","representative component in mixture","Actinomycin C",0.0,,,"inactive","no positive results",1269.443603515625,,"",30.0,"2-amino-4,6-dimethyl-3-oxo-N~9~-[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N~1~-{(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6-(1-methylethyl)","",,"inactive","",,"QCXJFISCRQIYID-IFORFJDKDU","mixture of actinomycin C1 [50-76-0] (10%), actinomycin C2 [2612-14-8] (45%), and actinomycin C3 [6156-47-4] (45%), structure shown C2, stereochem","","8052-16-2",20030.0,"","","C63H88N12O16",,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","31_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACTINOMYCIN%20C.html","","",,"defined organic","no positive results","","","","","O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N","","","",,"","rat","",20030.0,
+"C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C","InChI=1/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1/f/h65-68H","active","tested chemical","Actinomycin D",88.0,,0.0,"active","positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test",1255.4169921875,,"",31.0,"2-amino-4,6-dimethyl-3-oxo-N,N'-bis[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-3H-phenoxazine-1,9-dicarboxamide","",,"active","inactive",,"RJURFGZVJUQBHK-HQANWYOLDQ","stereochem","multisex active","50-76-0",20031.0,"","","C62H86N12O16",0.0010999999940395355,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat_Note modified v5a","","32_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACTINOMYCIN%20D.html","","",,"defined organic","peritoneal cavity","","","","","C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C","","","",,"","rat","peritoneal cavity",20031.0,
+"NC(=O)CCCCC(=O)N","InChI=1/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)/f/h7-8H2","inactive","tested chemical","Adipamide",0.0,,,"inactive","no positive results",144.1717071533203,,"",32.0,"hexanediamide","",,"inactive","inactive",0.0,"GVNWZKBFMFUVNX-UNXFWZPKCL","","multisex inactive; multispecies inactive","628-94-4",20032.0,"no positive results","","C6H12N2O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","33_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ADIPAMIDE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","NC(=O)CCCCC(=O)N","inactive","","",,"","rat; mouse","no positive results",20032.0,
+"O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1","InChI=1/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-/f/h12H2","active","tested chemical","AF-2",35.0,164.0,0.11800000071525574,"active","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results",248.1916046142578,,"",33.0,"(2Z)-2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide","",,"active","active",31.0,"LYAHJFZLDZDIOH-SDXKRDFODJ","stereochem","multisite active; multisex active; multispecies active","3688-53-7",20033.0,"stomach","","C11H8N2O5",29.399999618530273,"single chemical compound",30.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","structure modified v5b","","34_CPDBAS_v5d",0.527999997138977,"","http://potency.berkeley.edu/chempages/AF-2.html","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results","active",131.0,"defined organic","mammary gland","stomach","","stomach","","O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1","active","","esophagus; stomach",0.6610000133514404,"TD50 is harmonic mean of more than one positive test","rat; mouse; hamster","mammary gland",20033.0,
+"O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC","InChI=1/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9+,17-/m0/s1","","tested chemical","Aflatoxicol",78.0,,0.0,"active","",314.29400634765625,,"",34.0,"(1R,6aS,9aS)-1-hydroxy-4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one","",,"active","active",,"WYIWLDSPNDMZIT-BTKFHORUBM","stereochem","","29611-03-8",20034.0,"","","C17H14O6",0.0024999999441206455,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","35_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AFLATOXICOL.html","","",,"defined organic","liver","","","","","O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC","","","",,"","rat","",20034.0,
+"C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC","InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3","active","tested chemical","Aflatoxin B1",77.0,,0.0,"active","TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable; greater than ten-fold variation among TD50 values for positive results",312.2735900878906,,"",35.0,"4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione","",0.020099999383091927,"active","active",0.0,"OQIQSTLJSLGHID-UHFFFAOYAB","","multisite active; multisex active; multispecies active","1162-65-8",20035.0,"no positive results","Tree Shrew (TD50=0.0269; Target Sites=liver)","C17H12O6",0.0031999999191612005,"single chemical compound",,"TD50; Tumor Target Sites","gall bladder; liver; vascular system","parent","Carcinogenicity","TD50_Rat_Note modified v5a","gall bladder; liver; vascular system","36_CPDBAS_v5d",,"active","http://potency.berkeley.edu/chempages/AFLATOXIN%20B1.html","no positive results","",,"defined organic","kidney; large intestine; liver","","","no positive results","","C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC","inactive","","",,"","rat; mouse; rhesus; cynomolgus; tree shrew","large intestine; liver",20035.0,0.008200000040233135
+"O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1","InChI=1/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3","active","representative component in mixture","Aflatoxin, crude",50.0,,,"active","TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active",328.27301025390625,,"",36.0,"5-(methyloxy)-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione","",,"active","",50.0,"XWIYFDMXXLINPU-UHFFFAOYAD","mixture of aflatoxins, structure shown G1 [1165-39-5]","multisite active; multispecies active","1402-68-2",20036.0,"hematopoietic system","","C17H12O7",0.003000000026077032,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture","","37_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AFLATOXIN,%20CRUDE.html","","",0.34299999475479126,"defined organic","liver","","","","","O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1","active","","",,"","rat; mouse","",20036.0,
+"","InChI=1//","inactive","no structure","Agar",0.0,,,"inactive","no positive results",,,"",,"","TR 230",,"inactive","",0.0,"MOSFIJXAXDLOML-UHFFFAOYAM","","multisex inactive; multispecies inactive","9002-18-0",20037.0,"no positive results","","",,"mixture or formulation",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","38_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AGAR.html","no positive results","",,"no structure","no positive results","","","no positive results","","","inactive","","",,"","rat; mouse","no positive results",20037.0,
+"C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl","InChI=1/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)/f/h13H","inactive","tested chemical","Alclofenac",0.0,,,"inactive","no positive results",226.6562042236328,,"",38.0,"[3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid","",,"inactive","",,"ARHWPKZXBHOEEE-NDKGDYFDCL","","multisex inactive","22131-79-9",20038.0,"","","C11H11ClO3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a","","39_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALCLOFENAC.html","","",,"defined organic","no positive results","","","","","C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl","","","",,"","rat","no positive results",20038.0,
+"CC(C=NOC(=O)NC)(SC)C","InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H","inactive","tested chemical","Aldicarb",0.0,,,"inactive","no positive results",190.2633056640625,,"",39.0,"(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime","TR 136",,"inactive","inactive",0.0,"QGLZXHRNAYXIBU-RVKZGWQMDN","","multisex inactive; multispecies inactive","116-06-3",20039.0,"no positive results","","C7H14N2O2S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","40_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALDICARB.html","no positive results","",,"defined organic","no positive results","","","no positive results","","CC(C=NOC(=O)NC)(SC)C","inactive","","",,"","rat; mouse","no positive results",39223.0,
+"ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2","InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2","","tested chemical","Aldrin",0.0,,,"active","no positive results",364.909912109375,,"liver",40.0,"1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene","TR 21; final call in CPDB differs due to additional data",,"inactive","inactive",56.0,"QBYJBZPUGVGKQQ-UHFFFAOYAT","stereochem","","309-00-2",20040.0,"liver","","C12H8Cl6",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","41_CPDBAS_v5d",0.0035000001080334187,"","http://potency.berkeley.edu/chempages/ALDRIN.html","TD50 is harmonic mean of more than one positive test","",1.2699999809265137,"defined organic","no positive results","","","","","ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2","active","","",,"","rat; mouse","no positive results",20040.0,
+"O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)(O)=O","InChI=1/C18H30O3S.Na/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1/fC18H29O3S.Na/q-1;m","inactive","representative isomer in mixture","Alkylbenzenesulfonate, linear",0.0,,,"inactive","no positive results",348.4757995605469,,"",41.0,"sodium 4-(dodecan-2-yl)benzenesulfonate","",,"inactive","",,"GHRHULTYHYEOQB-MFZBKVKLCJ","mixture of C10-13 alkylbenzenesulfonates average 11.6; with phenyl attachment varying in apprpx equal amounts between C-2,3,4,5 or 6; structure shown C12 attached at C2","multisex inactive","42615-29-2",20041.0,"","","C18H29NaO3S",,"mixture or formulation",,"TD50; Tumor Target Sites","","salt Na","Carcinogenicity","structure modified v5b","","42_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALKYLBENZENESULFONATE,%20LINEAR.html","","",,"defined organic","no positive results","","","","","O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)([O-])=O.[Na+]","","","",,"","rat","no positive results",20041.0,
+"[O-][N+](C)(C)CCCCCCCCCC","InChI=1/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3","inactive","representative isomer in mixture","Alkyldimethylamine oxides, commercial grade",0.0,,,"inactive","no positive results",201.34890747070312,,"",42.0,"decyl(dimethyl)amine oxide","",,"inactive","",,"ZRKZFNZPJKEWPC-UHFFFAOYAU","mixture, C10-16 [70592-80-2], C12-18 [68955-55-5], C12-16 [68439-70-3], C14-18 [68390-99-8], structure shown C-12","multisex inactive","NOCAS",20042.0,"","","C12H27NO",,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","43_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALKYLDIMETHYLAMINE%20OXIDES,%20COMMERCIAL%20GRADE.html","","",,"defined organic","no positive results","","","","","[O-][N+](C)(C)CCCCCCCCCC","","","",,"","rat","no positive results",20042.0,
+"O=C1C(NC(=O)N1)NC(=O)N","InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2","inactive","tested chemical","Allantoin",0.0,,,"inactive","no positive results",158.11639404296875,,"",43.0,"1-(2,5-dioxoimidazolidin-4-yl)urea","",,"inactive","",,"POJWUDADGALRAB-BANUENCFCI","","multisex inactive","97-59-6",20043.0,"","","C4H6N4O3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","44_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLANTOIN.html","","",,"defined organic","no positive results","","","","","O=C1C(NC(=O)N1)NC(=O)N","","","",,"","rat","no positive results",20043.0,
+"C=CCO","InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2","inactive","tested chemical","Allyl alcohol",0.0,,,"inactive","no positive results",58.0791015625,,"",44.0,"prop-2-en-1-ol","",,"inactive","inactive",,"XXROGKLTLUQVRX-UHFFFAOYAC","","multisex inactive","107-18-6",20044.0,"","","C3H6O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Mutagenicity_SAL_CPDB added v3a","","45_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLYL%20ALCOHOL.html","","",,"defined organic","no positive results","","","","","C=CCO","","","",,"","rat","no positive results",20044.0,
+"C=CCCl","InChI=1/C3H5Cl/c1-2-3-4/h2H,1,3H2","inactive","tested chemical","Allyl chloride",0.0,,,"inactive","only experiment is NCI NTP bioassay inadequate",76.5248031616211,,"",45.0,"3-chloroprop-1-ene","TR 73",,"unspecified","active",0.0,"OSDWBNJEKMUWAV-UHFFFAOYAQ","","multisex inactive","107-05-1",20045.0,"no positive results","","C3H5Cl",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","ActivityOutcome_CPDBAS_Mouse modified v5d","","46_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLYL%20CHLORIDE.html","no positive results","",,"defined organic","NTP bioassay inadequate","","","no positive results","","C=CCCl","inactive","","",,"","rat; mouse","NTP bioassay inadequate",39231.0,
+"C=CCOCC1CO1","InChI=1/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2","","tested chemical","Allyl glycidyl ether",0.0,,,"active","no positive results",114.14240264892578,,"",46.0,"2-[(allyloxy)methyl]oxirane","TR 376",,"inactive","active",26.0,"LSWYGACWGAICNM-UHFFFAOYAR","","","106-92-3",20046.0,"nasal cavity","","C6H10O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","47_CPDBAS_v5d",1.590000033378601,"","http://potency.berkeley.edu/chempages/ALLYL%20GLYCIDYL%20ETHER.html","","",182.0,"defined organic","no positive results","","","no positive results","","C=CCOCC1CO1","active","","",,"","rat; mouse","no positive results",39232.0,
+"C=CCN=C=S","InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2","","tested chemical","Allyl isothiocyanate",26.0,,0.9679999947547913,"active","",99.1541976928711,,"",47.0,"3-isothiocyanatoprop-1-ene","TR 234",,"active","active",0.0,"ZOJBYZNEUISWFT-UHFFFAOYAS","","","57-06-7",20047.0,"no positive results","","C4H5NS",96.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","48_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLYL%20ISOTHIOCYANATE.html","no positive results","",,"defined organic","urinary bladder","","","no positive results","","C=CCN=C=S","inactive","","",,"","rat; mouse","no positive results",20047.0,
+"O=C(CC(C)C)OCC=C","InChI=1/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3","active","tested chemical","Allyl isovalerate",26.0,,0.8650000095367432,"active","",142.1956024169922,,"",48.0,"allyl 3-methylbutanoate","TR 253",,"active","inactive",32.0,"HOMAGVUCNZNWBC-UHFFFAOYAF","","multisex active; multispecies active","2835-39-4",20048.0,"no positive results","","C8H14O2",123.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","49_CPDBAS_v5d",0.44200000166893005,"","http://potency.berkeley.edu/chempages/ALLYL%20ISOVALERATE.html","","",62.79999923706055,"defined organic","hematopoietic system","","","hematopoietic system","","O=C(CC(C)C)OCC=C","active","","",,"","rat; mouse","no positive results",39233.0,
+"NC(=O)N(CC=C)N=O","InChI=1/C4H7N3O2/c1-2-3-7(6-9)4(5)8/h2H,1,3H2,(H2,5,8)/f/h5H2","active","tested chemical","1-Allyl-1-nitrosourea",52.0,,0.0026000000070780516,"active","TD50 is harmonic mean of more than one positive test",129.11819458007812,,"",49.0,"1-nitroso-1-prop-2-en-1-ylurea","",,"active","",,"WBBDVRPSJSJSPC-GLFQYTTQCA","","multisite active; multisex active","760-56-5",20049.0,"","","C4H7N3O2",0.3409999907016754,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","50_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-ALLYL-1-NITROSOUREA.html","","",,"defined organic","large intestine; lung; stomach","","","","","NC(=O)N(CC=C)N=O","","","",,"","rat","mammary gland; stomach; uterus",20049.0,
+"C=CCNN","InChI=1/C3H8N2.ClH/c1-2-3-5-4;/h2,5H,1,3-4H2;1H","active","tested chemical","Allylhydrazine.HCl",,,,"active","",108.57050323486328,,"",50.0,"prop-2-en-1-ylhydrazine hydrochloride","",,"","",34.0,"PWGPATVPEGLIAN-UHFFFAOYAO","parent [7422-78-8]","multisite active; multisex active","52207-83-7",20050.0,"lung","","C3H9ClN2",,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","51_CPDBAS_v5d",0.3149999976158142,"","http://potency.berkeley.edu/chempages/ALLYLHYDRAZINE.HCl.html","TD50 is harmonic mean of more than one positive test","",34.20000076293945,"defined organic","","","","lung; vascular system","","C=CCNN.HCl","active","","",,"","mouse","",20050.0,
+"","InChI=1/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4/fAl.K.2O4S/q2m;2*-2","inactive","tested chemical","Aluminum potassium sulfate",0.0,,,"inactive","no positive results",258.18670654296875,,"",51.0,"aluminum potassium sulfate","",,"inactive","",0.0,"GRLPQNLYRHEGIJ-MHPHYJPNCZ","","multisex inactive; multispecies inactive","10043-67-1",20051.0,"no positive results","","AlKO8S2",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","52_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALUMINUM%20POTASSIUM%20SULFATE.html","no positive results","",,"inorganic","no positive results","","","no positive results","","O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+]","inactive","","",,"","rat; mouse","no positive results",39234.0,
+"O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N","InChI=1/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2","active","tested chemical","1-Amino-2,4-dibromoanthraquinone",35.0,,0.12099999934434891,"active","TD50 is harmonic mean of more than one positive test",381.0188903808594,,"",52.0,"1-amino-2,4-dibromo-9,10-anthraquinone","TR 383",,"active","active",27.0,"ZINRVIQBCHAZMM-UHFFFAOYAC","","multisite active; multisex active; multispecies active","81-49-2",20052.0,"liver; lung; stomach","","C14H7Br2NO2",46.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","53_CPDBAS_v5d",1.25,"","http://potency.berkeley.edu/chempages/1-AMINO-2,4-DIBROMOANTHRAQUINONE.html","TD50 is harmonic mean of more than one positive test","",477.0,"defined organic","kidney; large intestine; liver; urinary bladder","","","liver; lung; stomach","","O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N","active","","",,"","rat; mouse","kidney; large intestine; liver; urinary bladder",39235.0,
+"NC1=C(C=CC(=C1)NC(=O)C)OCC","InChI=1/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)/f/h12H","","tested chemical","3-Amino-4-ethoxyacetanilide",0.0,,,"active","no positive results",194.2303924560547,,"",53.0,"N-[3-amino-4-(ethyloxy)phenyl]acetamide","TR 112",,"inactive","active",17.0,"XTXFAVHDQCHWCS-XWKXFZRBCV","","","17026-81-2",20053.0,"thyroid gland","","C10H14N2O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","54_CPDBAS_v5d",10.699999809265137,"","http://potency.berkeley.edu/chempages/3-AMINO-4-ETHOXYACETANILIDE.html","","",2070.0,"defined organic","no positive results","","","no positive results","","NC1=C(C=CC(=C1)NC(=O)C)OCC","active","","",,"","rat; mouse","no positive results",20053.0,
+"CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)","InChI=1/C14H14N2.ClH/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16;/h3-9H,2,15H2,1H3;1H","active","tested chemical","3-Amino-9-ethylcarbazole.HCl",32.0,,0.23199999332427979,"active","TD50 is harmonic mean of more than one positive test",246.7353057861328,,"",54.0,"9-ethyl-9H-carbazol-3-amine hydrochloride","TR 93",,"active","active",37.0,"UUYSTZWIFZYHRM-UHFFFAOYAB","parent [132-32-1]","multisite active; multisex active; multispecies active","6109-97-3",20054.0,"liver","","C14H15ClN2",57.20000076293945,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","55_CPDBAS_v5d",0.15600000321865082,"","http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE.HCl.html","TD50 is harmonic mean of more than one positive test","",38.599998474121094,"defined organic","ear Zymbals gland; liver; skin","","","liver","","CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl","active","","",,"","rat; mouse","ear Zymbals gland; liver; uterus",20054.0,
+"CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)","InChI=1/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3","active","representative component in mixture","3-Amino-9-ethylcarbazole mixture",50.0,,,"active","TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active",210.27439880371094,,"",55.0,"9-ethyl-9H-carbazol-3-amine","TR 93",,"active","active",50.0,"OXEUETBFKVCRNP-UHFFFAOYAV","mixture, structure shown 3-Amino-9-ethylcarbazole [132-32-1]","multisite active; multisex active; multispecies active","NOCAS",20055.0,"liver","","C14H15N2",26.399999618530273,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture","","56_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE%20MIXTURE.html","TD50 is harmonic mean of more than one positive test","",38.0,"defined organic","ear Zymbals gland; liver; skin","","","liver","","CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)","active","","",,"","rat; mouse","ear Zymbals gland",20055.0,
+"N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1","InChI=1/C9H14N8S3/c10-6-7(17-20-16-6)13-1-2-18-3-5-4-19-9(14-5)15-8(11)12/h4H,1-3H2,(H2,10,16)(H,13,17)(H4,11,12,14,15)/f/h11,13,15H,10,12H2","active","tested chemical","3-Amino-4-[2-[(2-guanidinothiazol-4-yl)methylthio], ethylamino]-1,2,5-thiadiazole",14.0,,15.100000381469727,"active","TD50 is harmonic mean of more than one positive test",330.4560852050781,,"",56.0,"1-{4-[({2-[(4-amino-1,2,5-thiadiazol-3-yl)amino]ethyl}sulfanyl)methyl]-1,3-thiazol-2-yl}guanidine","",,"active","",,"MOMKQYRYLQUFMV-GVMYFUFNCD","BL-6341","multisex active","78441-84-6",20056.0,"","","C9H14N8S3",4990.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a; CPDB lists HCl complex in some instances in tables but referenced study for this chemical does not specify HCl complex - parent is assumed correct","","57_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/3-AMINO-4-[2-[(2-GUANIDINOTHIAZOL-4-YL)METHYLTHIO].html","","",,"defined organic","stomach","","","","","N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1","","","",,"","rat","stomach",39236.0,
+"O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N","InChI=1/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3","active","tested chemical","1-Amino-2-methylanthraquinone",32.0,,0.25,"active","TD50 is harmonic mean of more than one positive test",237.2532958984375,,"",57.0,"1-amino-2-methylanthracene-9,10-dione","TR 111",,"active","active",30.0,"ZLCUIOWQYBYEBG-UHFFFAOYAP","C.I. 60700","multisite active; multisex active; multispecies active","82-28-0",20057.0,"no positive results","","C15H11NO2",59.20000076293945,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","58_CPDBAS_v5d",0.7329999804496765,"","http://potency.berkeley.edu/chempages/1-AMINO-2-METHYLANTHRAQUINONE.html","","",174.0,"defined organic","kidney; liver","","","liver","","O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N","active","","",,"","rat; mouse","liver",20057.0,
+"O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N","InChI=1/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2","active","tested chemical","2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole",44.0,,0.018699999898672104,"active","",196.1219940185547,,"",58.0,"5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine","",,"active","",,"VTWQUFUBSCXPOW-IAUQMDSZCD","","multisite active","3775-55-1",20058.0,"","","C6H4N4O4",3.6700000762939453,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","59_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOLE.html","","",,"defined organic","","","","","","O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N","","","",,"","rat","kidney; lung; mammary gland; stomach",20058.0,
+"NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1","InChI=1/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2","active","tested chemical","2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole",52.0,,0.003100000089034438,"active","",212.18260192871094,,"",59.0,"5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine","",,"active","",,"SXZZHGJWUBJKHH-IAUQMDSZCG","","multisite active","712-68-5",20059.0,"","","C6H4N4O3S",0.6620000004768372,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","60_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE.html","","",,"defined organic","","","","","","NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1","","","",,"","rat","kidney; lung; mammary gland; stomach",20059.0,
+"NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1","InChI=1/C7H5N3O3S/c8-7-9-4(3-14-7)5-1-2-6(13-5)10(11)12/h1-3H,(H2,8,9)/f/h8H2","active","tested chemical","2-Amino-4-(5-nitro-2-furyl)thiazole",42.0,,0.027699999511241913,"active","",211.19479370117188,,"",60.0,"4-(5-nitrofuran-2-yl)-1,3-thiazol-2-amine","",,"active","active",44.0,"ZAVLMIGIVYJYMU-FSHFIPFOCT","","multisite active; multispecies active","38514-71-5",20060.0,"","","C7H5N3O3S",5.849999904632568,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","61_CPDBAS_v5d",0.037300001829862595,"","http://potency.berkeley.edu/chempages/2-AMINO-4-(5-NITRO-2-FURYL)THIAZOLE.html","","",7.869999885559082,"defined organic","","","","stomach","","NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1","active","","",,"","rat; mouse","stomach; urinary bladder",39237.0,
+"NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1","InChI=1/C8H6N4O4/c9-8-10-6(11-16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,10,11)/b3-1+/f/h9H2","active","tested chemical","trans-5-Amino-3[2-(5-nitro-2-furyl)vinyl]-1,2,4-oxadiazole",,,,"active","",222.15980529785156,,"",61.0,"3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine","",,"","",32.0,"RMZNNIOKNRDECR-OYGOROAMDP","stereochem","multisite active; multisex active","28754-68-9",20061.0,"hematopoietic system; stomach","","C8H6N4O4",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","62_CPDBAS_v5d",0.5040000081062317,"","http://potency.berkeley.edu/chempages/trans-5-AMINO-3[2-(5-NITRO-2-FURYL)VINYL]-1,2,4-OX.html","TD50 is harmonic mean of more than one positive test","",112.0,"defined organic","","","","hematopoietic system; stomach","","NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1","active","","",,"","mouse","",20061.0,
+"O=[N+](C1=CC(=C(C=C1)O)N)[O-]","InChI=1/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2","","tested chemical","2-Amino-4-nitrophenol",18.0,,5.440000057220459,"active","",154.12339782714844,,"",62.0,"2-amino-4-nitrophenol","TR 339",,"active","active",0.0,"VLZVIIYRNMWPSN-UHFFFAOYAN","","","99-57-0",20062.0,"no positive results","","C6H6N2O3",839.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","63_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-4-NITROPHENOL.html","no positive results","",,"defined organic","kidney","","","no positive results","","O=[N+](C1=CC(=C(C=C1)O)N)[O-]","inactive","","",,"","rat; mouse","no positive results",20062.0,
+"O=[N+](C1=CC(=C(C=C1)N)O)[O-]","InChI=1/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2","","tested chemical","2-Amino-5-nitrophenol",27.0,,0.7200000286102295,"active","",154.12339782714844,,"",63.0,"2-amino-5-nitrophenol","TR 334",,"active","active",0.0,"DOPJTDJKZNWLRB-UHFFFAOYAU","","","121-88-0",20063.0,"no positive results","","C6H6N2O3",111.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","64_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-NITROPHENOL.html","no positive results","",,"defined organic","pancreas","","","no positive results","","O=[N+](C1=CC(=C(C=C1)N)O)[O-]","inactive","","",,"","rat; mouse","no positive results",20063.0,
+"OC1=C(C=C(C=C1)N)[N+](=O)[O-]","InChI=1/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2","","tested chemical","4-Amino-2-nitrophenol",23.0,,2.0,"active","",154.12339782714844,,"",64.0,"4-amino-2-nitrophenol","TR 94",,"active","active",0.0,"WHODQVWERNSQEO-UHFFFAOYAM","","","119-34-6",20064.0,"no positive results","","C6H6N2O3",309.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","65_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-AMINO-2-NITROPHENOL.html","no positive results","",,"defined organic","urinary bladder","","","no positive results","","OC1=C(C=C(C=C1)N)[N+](=O)[O-]","inactive","","",,"","rat; mouse","no positive results",20064.0,
+"NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1","InChI=1/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)/f/h10H2","","tested chemical","2-Amino-4-(p-nitrophenyl)thiazole",,,,"active","",221.2332000732422,,"",65.0,"4-(4-nitrophenyl)-1,3-thiazol-2-amine","",,"","",43.0,"RIKJWJIWXCUKQV-GIMVELNWCN","","","2104-09-8",20065.0,"","","C9H7N3O2S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","66_CPDBAS_v5d",0.04500000178813934,"","http://potency.berkeley.edu/chempages/2-AMINO-4-(p-NITROPHENYL)THIAZOLE.html","","",9.949999809265137,"defined organic","","","","hematopoietic system","","NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1","active","","",,"","mouse","",39238.0,
+"O=[N+](C1=CN=C(S1)N)[O-]","InChI=1/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)/f/h4H2","active","tested chemical","2-Amino-5-nitrothiazole",31.0,,0.3070000112056732,"active","",145.13980102539062,,"",66.0,"5-nitro-1,3-thiazol-2-amine","TR 53; final call in CPDB differs due to additional data; NTP-assigned level of evidence of carcinogenicity is "positive" in male rat; noting that "these experiments were particularly difficult to evaluate".",,"active","active",0.0,"MIHADVKEHAFNPG-LGEMBHMGCP","","multisite active","121-66-4",20066.0,"no positive results","","C3H3N3O2S",44.599998474121094,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TargetSites_Rat_Male modified v5d","","67_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-NITROTHIAZOLE.html","no positive results","",,"defined organic","no positive results - CPDB evaluation based on NCI Technical Report","","","no positive results","","O=[N+](C1=CN=C(S1)N)[O-]","inactive","","",,"","rat; mouse","kidney; lung; mammary gland",20066.0,
+"NC1=NC(C(C2=CC=CC=C2)O1)=O","InChI=1/C9H8N2O2.Mg.2H2O/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;;;/h1-5,7H,(H2,10,11,12);;2*1H2/q;+2;;/p-2/fC9H8N2O2.Mg.2HO/h10H2;;2*1h/q;m;2*-1/rC9H8N2O2.H2MgO2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;2-1-3/h1-5,7H,(H2,10,11,12);2-3H/f/h10H2;","","tested chemical","2-Amino-5-phenyl-2-oxazolin-4-one + Mg(OH)2",0.0,,,"inactive","no positive results",234.49400329589844,,"",67.0,"2-amino-5-phenyl-1,3-oxazol-4(5H)-one - dihydroxymagnesium (1:1)","",,"inactive","",,"JOPOQPCBCUIPFX-VWMXNRJTCY","parent [2152-34-3]","","18968-99-5",20067.0,"","","C9H10MgN2O4",,"single chemical compound",,"TD50; Tumor Target Sites","","complex Mg(OH)2","Carcinogenicity","","","68_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-PHENYL-2-OXAZOLIN-4-ONE%20+%20Mg(OH)2.html","","",,"defined organic","","","","","","NC1=NC(C(C2=CC=CC=C2)O1)=O.O[Mg]O","","","",,"","rat","no positive results",20067.0,
+"O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N","InChI=1/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2","active","tested chemical","2-Aminoanthraquinone ",29.0,,0.4519999921321869,"active","",223.226806640625,,"",68.0,"2-amino-9,10-anthraquinone","TR 144",,"active","active",20.0,"XOGPDSATLSAZEK-UHFFFAOYAH","","multisite active; multisex active; multispecies active","117-79-3",20068.0,"liver","","C14H9NO2",101.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","69_CPDBAS_v5d",5.329999923706055,"","http://potency.berkeley.edu/chempages/2-AMINOANTHRAQUINONE.html","TD50 is harmonic mean of more than one positive test","",1190.0,"defined organic","liver","","","hematopoietic system; liver","","O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N","active","","",,"","rat; mouse","no positive results",20068.0,
+"CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C","InChI=1/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3/b17-16+","active","tested chemical","o-Aminoazotoluene",44.0,,0.017899999395012856,"active","TD50 is harmonic mean of more than one positive test",225.28900146484375,,"",69.0,"2-methyl-4-[(E)-(2-methylphenyl)diazenyl]aniline","",,"active","active",0.0,"PFRYFZZSECNQOL-WUKNDPDIBU","","multisex active","97-56-3",20069.0,"no positive results","","C14H15N3",4.039999961853027,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","70_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/o-AMINOAZOTOLUENE.html","no positive results","",,"defined organic","liver","","","","","CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C","inactive","","",,"","rat; mouse","liver",20069.0,
+"OC(=O)CCCCCN","InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H","","tested chemical","6-Aminocaproic acid",0.0,,,"inactive","no positive results",131.1741943359375,,"",70.0,"6-aminohexanoic acid","",,"inactive","",,"SLXKOJJOQWFEFD-FZOZFQFYCD","","","60-32-2",20070.0,"","","C6H13NO2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","71_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/6-AMINOCAPROIC%20ACID.html","","",,"defined organic","no positive results","","","","","OC(=O)CCCCCN","","","",,"","rat","",20070.0,
+"NC1=CC=C(C=C1)C2=CC=CC=C2","InChI=1/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2","active","tested chemical","4-Aminodiphenyl",,,,"active","",169.22239685058594,,"",71.0,"biphenyl-4-amine","",,"","active",50.0,"DMVOXQPQNTYEKQ-UHFFFAOYAX","","multisite active; multisex active","92-67-1",20071.0,"liver; urinary bladder","","C12H11N",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","72_CPDBAS_v5d",0.012400000356137753,"","http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.html","TD50 is harmonic mean of more than one positive test","",2.0999999046325684,"defined organic","","","","liver; urinary bladder","","NC1=CC=C(C=C1)C2=CC=CC=C2","active","","",,"","mouse","",20071.0,
+"NC1(=CC=C(C=C1)C2=CC=CC=C2)","InChI=1/C12H11N.ClH/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,13H2;1H","","tested chemical","4-Aminodiphenyl.HCl",50.0,,0.004800000227987766,"active","",205.68649291992188,,"",72.0,"biphenyl-4-amine hydrochloride","",,"active","active",,"GUHXYHYUBFCYGJ-UHFFFAOYAT","parent  [92-67-1]","","2113-61-3",20072.0,"","","C12H12ClN",0.9800000190734863,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","73_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.HCl.html","","",,"defined organic","","","","","","NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl","","","",,"","rat","mammary gland",20072.0,
+"NC3=CC1=C(C=C3)OC2=C1C=CC=C2","InChI=1/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2","active","tested chemical","2-Aminodiphenylene oxide",,,,"active","",183.20919799804688,,"",73.0,"dibenzo[b,d]furan-2-amine","",,"","",47.0,"FFYZMBQLAYDJIG-UHFFFAOYAK","","multisite active; multisex active","3693-22-9",20073.0,"liver; urinary bladder","","C12H9NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","74_CPDBAS_v5d",0.023099999874830246,"","http://potency.berkeley.edu/chempages/2-AMINODIPHENYLENE%20OXIDE.html","TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable","",4.239999771118164,"defined organic","","","","liver","","NC3=CC1=C(C=C3)OC2=C1C=CC=C2","active","","",,"","mouse","",39239.0,
+"NCC1(CC(=O)O)CCCCC1","InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H","","tested chemical","1-(Aminomethyl)cyclohexaneacetic acid",10.0,,34.20000076293945,"active","",171.23880004882812,,"",74.0,"[1-(aminomethyl)cyclohexyl]acetic acid","",,"active","",,"UGJMXCAKCUNAIE-WXRBYKJCCG","","","60142-96-3",20074.0,"","","C9H17NO2",5850.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v3a","","75_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-(AMINOMETHYL)CYCLOHEXANEACETIC%20ACID.html","","",,"defined organic","pancreas","","","","","NCC1(CC(=O)O)CCCCC1","","","",,"","rat","no positive results",20074.0,
+"OCCN(CCO)c1ccc(N)cc1","InChI=1/C10H16N2O2.H2O4S/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14;1-5(2,3)4/h1-4,13-14H,5-8,11H2;(H2,1,2,3,4)/f/h;1-2H","inactive","tested chemical","2,2'-[(4-Aminophenyl)imino]bisethanol sulfate",0.0,,,"inactive","no positive results",294.32470703125,,"",75.0,"2,2'-[(4-aminophenyl)imino]diethanol sulfate (salt)","",,"inactive","",,"KMCFMEHSEWDYKG-ATDHBCBACR","parent [7575-35-1]","multisex inactive","54381-16-7",20075.0,"","","C10H18N2O6S",,"single chemical compound",,"TD50; Tumor Target Sites","","complex H2SO4","Carcinogenicity","Rat added v2a","","76_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2,2'-[(4-AMINOPHENYL)IMINO]BISETHANOL%20SULFATE.html","","",,"defined organic","no positive results","","","","","OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1","","","",,"","rat","no positive results",20075.0,
+"C1(N=CNN=1)N","InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h5H,3H2","active","tested chemical","3-Aminotriazole",35.0,,0.11800000071525574,"active","TD50 is harmonic mean of more than one positive test",84.08000183105469,,"",76.0,"1H-1,2,4-triazol-3-amine","",,"active","inactive",34.0,"KLSJWNVTNUYHDU-YPUDGCQOCD","tautomers","multisite active; multisex active; multispecies active","61-82-5",20076.0,"liver","","C2H4N4",9.9399995803833,"single chemical compound",0.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","77_CPDBAS_v5d",0.3009999990463257,"","http://potency.berkeley.edu/chempages/3-AMINOTRIAZOLE.html","TD50 is harmonic mean of more than one positive test","inactive",25.299999237060547,"defined organic","thyroid gland","no positive results","","liver","","C1(N=CNN=1)N","active","","no positive results",,"no positive results","rat; mouse; hamster","pituitary gland; thyroid gland",20076.0,
+"OC(=O)CCCCCCCCCCN","InChI=1/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)/f/h13H","active","tested chemical","11-Aminoundecanoic acid",18.0,,5.460000038146973,"active","",201.30580139160156,,"",77.0,"11-aminoundecanoic acid","TR 216",,"active","inactive",0.0,"GUOSQNAUYHMCRU-NDKGDYFDCZ","","multisite active","2432-99-7",20077.0,"no positive results","","C11H23NO2",1100.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","78_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/11-AMINOUNDECANOIC%20ACID.html","no positive results","",,"defined organic","liver; urinary bladder","","","no positive results","","OC(=O)CCCCCCCCCCN","inactive","","",,"","rat; mouse","no positive results",20077.0,
+"","InChI=1/ClH.H3N/h1H;1H3/fCl.H4N/h1h;1H/q-1;+1","","tested chemical","Ammonium chloride",,,,"inactive","",53.49150085449219,,"",78.0,"ammonium chloride","",,"","",0.0,"NLXLAEXVIDQMFP-DWOZJLMICO","","","12125-02-9",20078.0,"","","H4ClN",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","79_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMMONIUM%20CHLORIDE.html","no positive results","",,"inorganic","","","","no positive results","","[H][N+]([H])([H])[H].[Cl-]","inactive","","",,"","mouse","",20078.0,
+"C(CC(O)=O)(CC(O)=O)(C(O)=O)O","InChI=1/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3/fC6H6O7.2H4N/h7H;2*1H/q-2;2*+1","","tested chemical","Ammonium citrate",0.0,,,"inactive","no positive results",226.18580627441406,,"",79.0,"diammonium 2-(carboxymethyl)-2-hydroxybutanedioate","",,"inactive","",,"YXVFQADLFFNVDS-JYGIMERMCP","parent [77-92-9]","","3012-65-5",20079.0,"","","C6H14N2O7",,"single chemical compound",,"TD50; Tumor Target Sites","","complex 2NH4","Carcinogenicity","","","80_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMMONIUM%20CITRATE.html","","",,"defined organic","no positive results","","","","","C(CC([O-])=O)(CC(O)=O)(C([O-])=O)O.[N+].[N+]","","","",,"","rat","",20079.0,
+"","InChI=1/H3N.H2O/h1H3;1H2/fH4N.HO/h1H;1h/q+1;-1","inactive","tested chemical","Ammonium hydroxide",,,,"inactive","",35.045799255371094,,"",80.0,"ammonium hydroxide","",,"","",0.0,"VHUUQVKOLVNVRT-QBBVKLOVCT","","multisex inactive","1336-21-6",20080.0,"no positive results","","H5NO",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","81_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMMONIUM%20HYDROXIDE.html","no positive results","",,"inorganic","","","","no positive results","","[N+].[O-]","inactive","","",,"","mouse","",20080.0,
+"N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O","InChI=1/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H","","tested chemical","Amobarbital",0.0,,,"inactive","no positive results",226.27479553222656,,"",81.0,"5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione","",,"inactive","",,"VIROVYVQCGLCII-BAINRFMOCW","","","57-43-2",20081.0,"","","C11H18N2O3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","82_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMOBARBITAL.html","","",,"defined organic","no positive results","","","","","N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O","","","",,"","rat","",20081.0,
+"C1=CC=CC=C1CC(N)C","InChI=1/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/f/h;;1-2H","inactive","tested chemical","dl-Amphetamine sulfate",0.0,,,"inactive","no positive results",368.49090576171875,,"",82.0,"1-phenylpropan-2-amine sulfate (2:1)","TR 387",,"inactive","inactive",0.0,"PYHRZPFZZDCOPH-IPLSSONACD","racemic mixture of L- [51-62-7] and D- [51-63-8], parent [300-62-9], structure shown without stereochem","multisex inactive; multispecies inactive","60-13-9",20082.0,"no positive results","","C18H28N2O4S",,"single chemical compound",,"TD50; Tumor Target Sites","","complex bis H2SO4","Carcinogenicity","","","83_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/dl-AMPHETAMINE%20SULFATE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C","inactive","","",,"","rat; mouse","no positive results",20082.0,
+"[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O","InChI=1/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1/f/h18,22H;;;","inactive","tested chemical","Ampicillin trihydrate",0.0,,,"inactive","no positive results",403.4505920410156,,"",83.0,"(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate","TR 318",,"inactive","inactive",0.0,"RXDALBZNGVATNY-FQLIROBNDT","stereochem; parent [69-53-4]","multisex inactive; multispecies inactive","7177-48-2",20083.0,"no positive results","","C16H25N3O7S",,"single chemical compound",,"TD50; Tumor Target Sites","","complex 3H2O","Carcinogenicity","structure modified v5b","","84_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMPICILLIN%20TRIHYDRATE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O.O.O.O","inactive","","",,"","rat; mouse","no positive results",20083.0,
+"O=C(N(CCCCC)N=O)N","InChI=1/C6H13N3O2/c1-2-3-4-5-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)/f/h7H2","active","tested chemical","1-Amyl-1-nitrosourea",51.0,,0.0035000001080334187,"active","TD50 is harmonic mean of more than one positive test",159.18760681152344,,"",84.0,"1-nitroso-1-pentylurea","",,"active","",,"YYTNAQDGJQPZFU-IAUQMDSZCI","","multisite active; multisex active","10589-74-9",20084.0,"","","C6H13N3O2",0.5550000071525574,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat modified v5a","","85_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-AMYL-1-NITROSOUREA.html","","",,"defined organic","hematopoietic system; lung; stomach","","","","","O=C(N(CCCCC)N=O)N","","","",,"","rat","hematopoietic system; lung; mammary gland; stomach; uterus",20084.0,
+"","InChI=1//","","no structure","Amylopectin sulfate",50.0,,,"active","TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active",,,"",,"","",,"active","",,"MOSFIJXAXDLOML-UHFFFAOYAM","non-linear polymer of glucose (Merck - amylopectic)","","9047-13-6",20085.0,"","","",283.0,"macromolecule",,"TD50; Tumor Target Sites","","","Carcinogenicity","TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture","","86_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMYLOPECTIN%20SULFATE.html","","",,"no structure","large intestine","","","","","","","","",,"","rat","",20085.0,
+"C/C=C/C1=CC=C(C=C1)OC","InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+","inactive","tested chemical","trans-Anethole",0.0,,,"inactive","no positive results",148.2017059326172,,"",87.0,"1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene","",,"inactive","inactive",0.0,"RUVINXPYWBROJD-ONEGZZNKBR","stereochem","multisex inactive","4180-23-8",20087.0,"","","C10H12O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","88_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/trans-ANETHOLE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C/C=C/C1=CC=C(C=C1)OC","inactive","","",,"","rat","no positive results",20087.0,
+"C/C=C/C1=CC=C(C=C1)OC","InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+","inactive","tested chemical","trans-Anethole",0.0,,,"inactive","no positive results",148.2017059326172,,"",87.0,"1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene","",,"inactive","inactive",0.0,"RUVINXPYWBROJD-ONEGZZNKBR","stereochem","multisex inactive","4180-23-8",20087.0,"","","C10H12O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","88_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/trans-ANETHOLE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C/C=C/C1=CC=C(C=C1)OC","inactive","","",,"","rat","no positive results",20087.0,
+"O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2","InChI=1/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1","inactive","tested chemical","Anhydroglucochloral",,,,"inactive","",309.5282897949219,,"",88.0,"1,2-O-[(1R)-2,2,2-trichloroethylidene]-alpha-D-glucofuranose","",,"","",0.0,"OJYGBLRPYBAHRT-IPQSZEQABF","Chlorlose-alpha, stereochem","multisex inactive","15879-93-3",20088.0,"no positive results","","C8H11Cl3O6",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","structure modified v5b","","89_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANHYDROGLUCOCHLORAL.html","no positive results","",,"defined organic","","","","no positive results","","O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2","inactive","","",,"","mouse","",20088.0,
+"ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl","InChI=1/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)/f/h13H","inactive","tested chemical","Anilazine",0.0,,,"inactive","no positive results",275.52178955078125,,"",89.0,"4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine","TR 104",,"inactive","inactive",0.0,"IMHBYKMAHXWHRP-NDKGDYFDCD","","multisex inactive; multispecies inactive","101-05-3",20089.0,"no positive results","","C9H5Cl3N4",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","90_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANILAZINE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl","inactive","","",,"","rat; mouse","no positive results",20089.0,
+"NC1=CC=CC=C1","InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","","tested chemical","Aniline",0.0,,,"inactive","no positive results",93.12650299072266,,"",90.0,"aniline","",,"inactive","inactive",,"PAYRUJLWNCNPSJ-UHFFFAOYAP","","","62-53-3",20090.0,"","","C6H7N",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","91_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANILINE.html","","",,"defined organic","no positive results","","","","","NC1=CC=CC=C1","","","",,"","rat","",20090.0,
+"NC1=CC=CC=C1","InChI=1/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H","active","tested chemical","Aniline.HCl",22.0,,2.0799999237060547,"active","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results",129.58740234375,,"",91.0,"aniline hydrochloride","TR 130",,"active","inactive",0.0,"MMCPOSDMTGQNKG-UHFFFAOYAJ","parent [62-53-3]","multisite active; multisex active","142-04-1",20091.0,"no positive results","","C6H8ClN",269.0,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","92_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANILINE.HCl.html","no positive results","",,"defined organic","peritoneal cavity; spleen; vascular system","","","no positive results","","NC1=CC=CC=C1[H]Cl","inactive","","",,"","rat; mouse","peritoneal cavity",20091.0,
+"C1(=C(C=CC=C1)N)OC","InChI=1/C7H9NO.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5H,8H2,1H3;1H","active","tested chemical","o-Anisidine.HCl",33.0,,0.1860000044107437,"active","TD50 is harmonic mean of more than one positive test",159.6134033203125,,"",92.0,"2-methoxyaniline hydrochloride","TR 89",,"active","active",19.0,"XCZCWGVXRBJCCD-UHFFFAOYAX","parent [90-04-0]","multisite active; multisex active; multispecies active","134-29-2",20092.0,"urinary bladder","","C7H10ClNO",29.700000762939453,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","93_CPDBAS_v5d",6.050000190734863,"","http://potency.berkeley.edu/chempages/o-ANISIDINE.HCl.html","TD50 is harmonic mean of more than one positive test","",966.0,"defined organic","kidney; thyroid gland; urinary bladder","","","urinary bladder","","C1(=C(C=CC=C1)N)OC.[H]Cl","active","","",,"","rat; mouse","urinary bladder",20092.0,
+"C1(=CC=C(N)C=C1)OC","InChI=1/C7H9NO.ClH/c1-9-7-4-2-6(8)3-5-7;/h2-5H,8H2,1H3;1H","inactive","tested chemical","p-Anisidine.HCl",0.0,,,"inactive","no positive results",159.6134033203125,,"",93.0,"4-(methyloxy)aniline hydrochloride","TR 116",,"inactive","active",0.0,"VQYJLACQFYZHCO-UHFFFAOYAH","parent [104-94-9]","multisex inactive; multispecies inactive","20265-97-8",20093.0,"no positive results","","C7H10ClNO",,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","94_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/p-ANISIDINE.HCl.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C1(=CC=C(N)C=C1)OC.[H]Cl","inactive","","",,"","rat; mouse","no positive results",20093.0,
+"NC1=C(C=CC=C1)C(=O)O","InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H","inactive","tested chemical","Anthranilic acid",0.0,,,"inactive","no positive results",137.13600158691406,,"",94.0,"2-aminobenzoic acid","TR 36",,"inactive","inactive",0.0,"RWZYAGGXGHYGMB-BGGKNDAXCO","","multisex inactive; multispecies inactive","118-92-3",20094.0,"no positive results","","C7H7NO2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","95_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANTHRANILIC%20ACID.html","no positive results","",,"defined organic","no positive results","","","no positive results","","NC1=C(C=CC=C1)C(=O)O","inactive","","",,"","rat; mouse","no positive results",20094.0,
+"O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3","InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H","inactive","tested chemical","9,10-Anthraquinone",,,,"inactive","",208.21209716796875,,"",95.0,"9,10-anthraquinone","",,"","active",0.0,"RZVHIXYEVGDQDX-UHFFFAOYAA","","multisex inactive","84-65-1",20095.0,"no positive results","","C14H8O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","96_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/9,10-ANTHRAQUINONE.html","no positive results","",,"defined organic","","","","no positive results","","O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3","inactive","","",,"","mouse","",20095.0,
+"","InChI=1/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4/f2C4H2O6.2K.3H2O.2Sb/q2*-4;2m;;;;2m/rC8H6O12Sb2.2K.3H2O/c9-5(10)1-3-7(13)19-22(17-3)16-2(6(11)12)4-8(14)20-21(15-1)18-4;;;;;/h1-4H,(H,9,10)(H,11,12);;;3*1H2/q;2*+1;;;/p-2/fC8H4O12Sb2.2K.3H2O/q-2;2m;;;","","tested chemical","Antimony potassium tartrate",,,,"inactive","",667.8726196289062,,"no positive results",96.0,"dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1~4,7~]tetradecane-3,9-dicarboxylate trihydrate","",,"","inactive",0.0,"WBTCZEPSIIFINA-DYFLWLNICK","","","28300-74-5",20096.0,"","","C8H10K2O15Sb2",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","97_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANTIMONY%20POTASSIUM%20TARTRATE.html","","",,"organometallic","","","","","","[K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O","inactive","","",,"","mouse","",39240.0,
+"CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl","InChI=1/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3","active","tested chemical","Aramite",31.0,,0.289000004529953,"active","TD50 is harmonic mean of more than one positive test",334.85870361328125,,"",97.0,"2-chloroethyl 2-{[4-(1,1-dimethylethyl)phenyl]oxy}-1-methylethyl sulfite","",,"active","",32.0,"YKFRAOGHWKADFJ-UHFFFAOYAL","","multispecies active","140-57-8",20097.0,"liver","","C15H23ClO4S",96.69999694824219,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","98_CPDBAS_v5d",0.47200000286102295,"","http://potency.berkeley.edu/chempages/ARAMITE.html","","",158.0,"defined organic","","","","no positive results","","CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl","active","liver","",,"","rat; mouse","",20097.0,
+"O=C(OC)C1=CCCN(C)C1","InChI=1/C8H13NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H","active","tested chemical","Arecoline.HCl",,,,"active","",191.6571044921875,,"",98.0,"methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride","",,"","",36.0,"LQSWCSYIDIBGRR-UHFFFAOYAO","parent [63-75-2]","multisite active; multisex active","61-94-9",20098.0,"lung; stomach; vascular system","","C8H14ClNO2",,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","99_CPDBAS_v5d",0.20600000023841858,"","http://potency.berkeley.edu/chempages/ARECOLINE.HCl.html","TD50 is harmonic mean of more than one positive test","",39.5,"defined organic","","","","lung; vascular system","","O=C(OC)C1=CCCN(C)C1.[H]Cl","active","","",,"","mouse","",20098.0,
+"[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O","InChI=1/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1/fC17H10NO7.Na/q-1;m","active","representative component in mixture","Aristolochic acid, sodium salt (77% AA I, 21% AA II)",50.0,,,"active","TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active",363.25360107421875,,"",99.0,"sodium 8-(methyloxy)-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylate","",,"active","active",,"BQVOPWJSBBMGBR-KEMNOBITCY","structure shown AA I,  parent [313-67-7]; AA II 6-Nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, sodium salt, AA II parent [475-80-9]","multisex active","10190-99-5",20099.0,"","","C17H10NNaO7",0.014100000262260437,"mixture or formulation",,"TD50; Tumor Target Sites","","salt Na","Carcinogenicity","kidney and urinary bladder were additional target sites but experiments too short to meet the inclusion rules of the CPDB; Rat added v2a; Mutagenicity_SAL_CPDB added v3a; TD50_Rat_mmol conversion from mg value not provided due to substance being a mixture","","100_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ARISTOLOCHIC%20ACID,%20SODIUM%20SALT%20(77%25%20AA%20I,%2021%25%20AA%20I.html","","",,"defined organic","stomach","","","","","[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+]","","","",,"","rat","stomach",20099.0,
diff --git a/test/data/hamster_carcinogenicity.csv b/test/data/hamster_carcinogenicity.csv
new file mode 100644
index 0000000..52d89a3
--- /dev/null
+++ b/test/data/hamster_carcinogenicity.csv
@@ -0,0 +1,86 @@
+SMILES, Hamster Carcinogenicity

+CC=O,true

+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,true

+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,true

+C1(N=CNN=1)N,false

+Br(=O)(=O)[O-].[K+],true

+[Cl-].[Cd+2].[Cl-],false

+O=S(=O)([O-])[O-].[Cd+2],false

+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,false

+ClCOC,true

+C=C(Cl)C=C,false

+Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,false

+O=C1OC2=C(C=CC=C2)C=C1,false

+ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,true

+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,false

+C=CCN(CC=C)N=O,true

+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,false

+O=C(N(C)C)Cl,true

+CN(C)N,true

+N(NC)C.[H]Cl.[H]Cl,true

+CCO,false

+O=C(N(CC)N=O)NCCO,true

+O=C(N(CC)N=O)NCC(=O)C,true

+C=O,false

+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,true

+O=CC1=CC=CO1,false

+OCC1CO1,true

+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,false

+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,true

+NN,true

+OS(=O)(=O)O.NN,true

+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,true

+OCCNN,false

+O=C(C1=CC=NC=C1)NN,false

+OC(=O)C1=CC=NC=C1,false

+O=C(NC1=CC=CC(=C1)Cl)OC(C)C,false

+O=C(NC1=CC=CC=C1)OC(C)C,false

+[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],false

+CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,false

+NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C,false

+CN(N)C=O,true

+O=C(C(=C)C)OC,false

+CNN,true

+O=C(C1=CC=CN=C1)CCCN(N=O)C,false

+CC1=CC(=O)NC(=S)N1,true

+CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,false

+O=N[O-].[Na+],false

+[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,true

+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,true

+O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],false

+N(CC(CO)O)(CC(O)C)N=O,true

+N(CC(CO)O)(CC(C)=O)N=O,true

+N(CC(CO)O)(CCO)N=O,false

+O=C(C)CN(N=O)CCO,true

+C1C(N(C(CN1N=O)C)C)C,true

+N(CC(C)=O)(CC=C)N=O,true

+N(CC(CO)O)(C)N=O,true

+O=NN1CCOCC1,true

+N1C=CC=C(C=1)C2N(N=O)CCC2,true

+C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,false

+O=NN1CCCCC1,true

+O=NN1CCCC1,true

+O=C(N(CC(C)=O)N=O)NCCCl,true

+N(C(=O)N)(N=O)CC(C)=O,true

+C1(CCN=C=S)=CC=CC=C1,false

+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,false

+C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,false

+O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,false

+C1(=CC(=C(O)C=C1)O)C(O)=O,false

+O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,false

+C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,false

+C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,false

+OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O,false

+ClC(=CCl)Cl,false

+NC(=O)OCC,true

+C=CCl,true

+N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,false

+C1(CN(CC(N1N=O)C)N=O)C,true

+N(CCN(C)C)(C)N=O,true

+C1(CN(N=O)CC(O1)C)C,true

+O1C(N(CC1C)N=O)=O,true

+CCOC(=O)N(C)N=O,true

+C1N(COC1)N=O,true

+O=C(N(CCC1=CC=CC=C1)N=O)N,true

+O=NN1CCC1,true

+F[B-](F)(F)F.[Na+],false

diff --git a/test/data/hamster_carcinogenicity.mini.csv b/test/data/hamster_carcinogenicity.mini.csv
new file mode 100644
index 0000000..4267235
--- /dev/null
+++ b/test/data/hamster_carcinogenicity.mini.csv
@@ -0,0 +1,11 @@
+SMILES, Hamster Carcinogenicity

+CC=O,1

+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1

+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,1

+C1(N=CNN=1)N,0

+Br(=O)(=O)[O-].[K+],1

+[Cl-].[Cd+2].[Cl-],0

+O=S(=O)([O-])[O-].[Cd+2],0

+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0

+ClCOC,1

+C=C(Cl)C=C,0

diff --git a/test/data/hamster_carcinogenicity.sdf b/test/data/hamster_carcinogenicity.sdf
new file mode 100644
index 0000000..df230d5
--- /dev/null
+++ b/test/data/hamster_carcinogenicity.sdf
@@ -0,0 +1,2805 @@
+

+

+

+  3  2  0  0  0  0  0  0  0  0  1 V2000

+    2.3030   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    1.1515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    0.0000   -0.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+  1  2  1  0  0  0  0

+  2  3  2  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

+ 17 19  0  0  0  0  0  0  0  0  1 V2000

+    5.7640   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0213   -1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8046   -2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.1296   -2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6712   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8878    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5629   -0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0213   -3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7640   -3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6035   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4526   -3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4526   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6035   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3017   -3.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    1.1509   -3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    0.0000   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    1.1509   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+  1  2  1  0  0  0  0

+  1  9  1  0  0  0  0

+  1 13  2  0  0  0  0

+  2  3  2  0  0  0  0

+  2  7  1  0  0  0  0

+  3  4  1  0  0  0  0

+  3  8  1  0  0  0  0

+  4  5  2  0  0  0  0

+  5  6  1  0  0  0  0

+  6  7  2  0  0  0  0

+  8  9  1  0  0  0  0

+  9 10  2  0  0  0  0

+ 10 11  1  0  0  0  0

+ 11 12  2  0  0  0  0

+ 11 14  1  0  0  0  0

+ 12 13  1  0  0  0  0

+ 14 15  1  0  0  0  0

+ 15 16  1  0  0  0  0

+ 15 17  2  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

+ 18 19  0  0  0  0  0  0  0  0  2 V2000

+    3.2537   -3.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2537   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4062   -1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4062   -4.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1011   -4.2555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    1.9682   -0.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    0.6649    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1011   -1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    0.0000   -1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    0.8866   -2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7006   -3.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0038   -3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5587   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6687   -2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7733   -1.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5446   -5.0800    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0

+    6.7644   -6.1527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0

+    8.8656   -5.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+  1  2  1  0  0  0  0

+  1  5  1  0  0  0  0

+  1  4  2  0  0  0  0

+  2  3  2  0  0  0  0

+  2  8  1  0  0  0  0

+  3 13  1  0  0  0  0

+  6  7  1  0  0  0  0

+  6  8  1  0  0  0  0

+  7  9  2  0  0  0  0

+  8 10  2  0  0  0  0

+  9 10  1  0  0  0  0

+ 11 12  1  0  0  0  0

+ 11 13  1  0  0  0  0

+ 12 14  2  0  0  0  0

+ 12 16  1  0  0  0  0

+ 13 15  2  0  0  0  0

+ 14 15  1  0  0  0  0

+ 16 17  1  0  0  0  0

+ 16 18  2  0  0  0  0

+M  CHG  2  16   1  17  -1

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

+  6  6  0  0  0  0  0  0  0  0  1 V2000

+    1.3304   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1104    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3767   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3767   -1.7390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1104   -2.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    0.0000   -1.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+  1  2  1  0  0  0  0

+  1  5  2  0  0  0  0

+  1  6  1  0  0  0  0

+  2  3  2  0  0  0  0

+  3  4  1  0  0  0  0

+  4  5  1  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

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+

+$$$$

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+$$$$

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+$$$$

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+$$$$

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+

+$$$$

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+

+

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+$$$$

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+

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+$$$$

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

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+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

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+

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+M  END

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+$$$$

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

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+$$$$

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+M  END

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+

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+

+$$$$

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+M  END

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+

+$$$$

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+

+

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+$$$$

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+$$$$

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+$$$$

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

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+

+$$$$

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+

+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

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+

+$$$$

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+

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+ 33 35  0  0  1  0  0  0  0  0  1 V2000

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+ 30 32  1  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

+  5  4  0  0  0  0  0  0  0  0  1 V2000

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

+  7  6  0  0  0  0  0  0  0  0  1 V2000

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

+  4  2  0  0  0  0  0  0  0  0  2 V2000

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+M  CHG  2   3  -1   4   1

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

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+M  CHG  2   1   1   2  -1

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

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+M  END

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+

+$$$$

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+

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+

+$$$$

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+active

+

+$$$$

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+

+$$$$

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+

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+

+$$$$

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+

+

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+>  <ActivityOutcome_CPDBAS_Hamster>

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+

+$$$$

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+

+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

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+

+$$$$

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+

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+>  <ActivityOutcome_CPDBAS_Hamster>

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+

+$$$$

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+M  CHG  2   6   1   7  -1

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

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+

+$$$$

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+

+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

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+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

+ 24 24  0  0  0  0  0  0  0  0  1 V2000

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+ 18 19  1  0  0  0  0

+ 18 21  1  0  0  0  0

+ 19 20  2  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

+ 25 26  0  0  0  0  0  0  0  0  1 V2000

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+ 24 25  1  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

+ 24 25  0  0  0  0  0  0  0  0  1 V2000

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+ 19 22  2  0  0  0  0

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+ 23 24  1  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

+ 43 47  0  0  1  0  0  0  0  0  1 V2000

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+ 39 40  1  0  0  0  0

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+ 41 42  2  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

+  5  4  0  0  0  0  0  0  0  0  1 V2000

+    3.4567   -1.9945    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0

+    2.3056   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+  2  3  2  0  0  0  0

+  2  5  1  0  0  0  0

+  3  4  1  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

+  6  5  0  0  0  0  0  0  0  0  1 V2000

+    4.6084   -1.9954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

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+  2  4  1  0  0  0  0

+  4  5  1  0  0  0  0

+  5  6  1  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

+  3  2  0  0  0  0  0  0  0  0  1 V2000

+    2.3030   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+  1  2  2  0  0  0  0

+  2  3  1  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

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+ 10 11  1  0  0  0  0

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+ 10 13  1  0  0  0  0

+M  CHG  2   2   1  10  -1

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

+$$$$

+

+

+

+ 12 12  0  0  0  0  0  0  0  0  1 V2000

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+    5.7577   -3.9882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9120   -3.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+  6  7  1  0  0  0  0

+  7  8  2  0  0  0  0

+ 10 11  2  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

+  9  8  0  0  0  0  0  0  0  0  1 V2000

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+  4  5  1  0  0  0  0

+  4  6  1  0  0  0  0

+  8  9  2  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

+ 10 10  0  0  0  0  0  0  0  0  1 V2000

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+  7  9  1  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

+  9  9  0  0  0  0  0  0  0  0  1 V2000

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+  4  5  1  0  0  0  0

+  5  6  1  0  0  0  0

+  7  8  2  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

+  9  8  0  0  0  0  0  0  0  0  1 V2000

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+    0.6644   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+  6  7  1  0  0  0  0

+  6  8  1  0  0  0  0

+  8  9  2  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

+  7  7  0  0  0  0  0  0  0  0  1 V2000

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+  3  4  1  0  0  0  0

+  4  5  1  0  0  0  0

+  6  7  2  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

+ 14 14  0  0  0  0  0  0  0  0  1 V2000

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+  9 10  1  0  0  0  0

+ 10 11  2  0  0  0  0

+ 12 13  2  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

+  6  6  0  0  0  0  0  0  0  0  1 V2000

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+  3  6  1  0  0  0  0

+  4  5  2  0  0  0  0

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+active

+

+$$$$

+

+

+

+  6  4  0  0  0  0  0  0  0  0  2 V2000

+    2.6600   -2.6600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6600   -1.3320    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0

+    1.3280   -1.3320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6600    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9880   -1.3320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0

+    0.0000   -1.3320    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0

+  1  2  1  0  0  0  0

+  2  3  1  0  0  0  0

+  2  4  1  0  0  0  0

+  2  5  1  0  0  0  0

+M  CHG  2   2  -1   6   1

+M  END

+>  <ActivityOutcome_CPDBAS_Hamster>

+inactive

+

diff --git a/test/data/hamster_carcinogenicity.xls b/test/data/hamster_carcinogenicity.xls
new file mode 100644
index 0000000..680c30e
--- /dev/null
+++ b/test/data/hamster_carcinogenicity.xls
diff --git a/test/data/hamster_carcinogenicity.yaml b/test/data/hamster_carcinogenicity.yaml
new file mode 100644
index 0000000..108edd9
--- /dev/null
+++ b/test/data/hamster_carcinogenicity.yaml
@@ -0,0 +1,352 @@
+--- !ruby/object:OpenTox::Dataset 
+compounds: 
+- http://localhost/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3
+- http://localhost/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)
+- http://localhost/compound/InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)
+- http://localhost/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
+- http://localhost/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1
+- http://localhost/compound/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2
+- http://localhost/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
+- http://localhost/compound/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
+- http://localhost/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3
+- http://localhost/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2
+- http://localhost/compound/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20)
+- http://localhost/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
+- http://localhost/compound/InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
+- http://localhost/compound/InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
+- http://localhost/compound/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2
+- http://localhost/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2
+- http://localhost/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3
+- http://localhost/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3
+- http://localhost/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H
+- http://localhost/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
+- http://localhost/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10)
+- http://localhost/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11)
+- http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2
+- http://localhost/compound/InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)
+- http://localhost/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
+- http://localhost/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2
+- http://localhost/compound/InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17?/m1/s1
+- http://localhost/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
+- http://localhost/compound/InChI=1S/H4N2/c1-2/h1-2H2
+- http://localhost/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4)
+- http://localhost/compound/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3
+- http://localhost/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2
+- http://localhost/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
+- http://localhost/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
+- http://localhost/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)
+- http://localhost/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)
+- http://localhost/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6
+- http://localhost/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H
+- http://localhost/compound/InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
+- http://localhost/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3
+- http://localhost/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
+- http://localhost/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3
+- http://localhost/compound/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
+- http://localhost/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
+- http://localhost/compound/InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)
+- http://localhost/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1
+- http://localhost/compound/InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13)
+- http://localhost/compound/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12)
+- http://localhost/compound/InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2
+- http://localhost/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3
+- http://localhost/compound/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3
+- http://localhost/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2
+- http://localhost/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3
+- http://localhost/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3
+- http://localhost/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3
+- http://localhost/compound/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3
+- http://localhost/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2
+- http://localhost/compound/InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2
+- http://localhost/compound/InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2
+- http://localhost/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2
+- http://localhost/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
+- http://localhost/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12)
+- http://localhost/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9)
+- http://localhost/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
+- http://localhost/compound/InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
+- http://localhost/compound/InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H
+- http://localhost/compound/InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
+- http://localhost/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
+- http://localhost/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2
+- http://localhost/compound/InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H
+- http://localhost/compound/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H
+- http://localhost/compound/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1
+- http://localhost/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H
+- http://localhost/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
+- http://localhost/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2
+- http://localhost/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1
+- http://localhost/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3
+- http://localhost/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3
+- http://localhost/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3
+- http://localhost/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3
+- http://localhost/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3
+- http://localhost/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2
+- http://localhost/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13)
+- http://localhost/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2
+- http://localhost/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1
+data_entries: 
+  http://localhost/compound/InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17?/m1/s1: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/H4N2/c1-2/h1-2H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - false
+  http://localhost/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9): 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+  http://localhost/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3: 
+    http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    - true
+features: 
+  http://localhost/dataset/1/feature/hamster_carcinogenicity: 
+    http://www.opentox.org/api/1.1#hasSource: hamster_carcinogenicity.csv
+    http://purl.org/dc/elements/1.1/title: hamster_carcinogenicity
+metadata: 
+  http://www.opentox.org/api/1.1#hasSource: hamster_carcinogenicity.csv
+  http://purl.org/dc/elements/1.1/title: hamster_carcinogenicity
+  http://www.w3.org/2001/XMLSchema#anyUri: http://localhost/dataset/1
+uri: http://localhost/dataset/1
diff --git a/test/data/hamster_carcinogenicity_with_errors.csv b/test/data/hamster_carcinogenicity_with_errors.csv
new file mode 100644
index 0000000..e4f97e5
--- /dev/null
+++ b/test/data/hamster_carcinogenicity_with_errors.csv
@@ -0,0 +1,88 @@
+SMILES,Hamster Carcinogenicity

+CC=O,1

+CC=O,1

+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1

+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,1

+C1(N#C#N#N=1)N,0

+Br(=O)(=O)[O-].[K+],1

+[Cl-].[Cd+2].[Cl-],0

+O=S(=O)([O-])[O-].[Cd+2],0

+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0

+ClCOC,1

+C=C(Cl)C=C,0

+Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,0

+O=C1OC2=C(C=CC=C2)C=C1,0

+ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,1

+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,0

+C=CCN(CC=C)N=O,1

+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,

+O=C(N(C)C)Cl,1

+CN(C)N,1

+N(NC)C.[H]Cl.[H]Cl,1

+CCO,0

+O=C(N(CC)N=O)NCCO,1

+O=C(N(CC)N=O)NCC(=O)C,1

+C#O,0

+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O, 

+O=CC1=CC=CO1,0

+OCC1CO1,1

+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,0

+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,1

+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,1

+NN,1

+OS(=O)(=O)O.NN,1

+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,1

+OccNN,0

+O=C(C1=CC=NC=C1)NN,0

+OC(=O)C1=CC=NC=C1,0

+O=C(NC1=CC=CC(=C1)Cl)OC(C)C,0

+O=C(NC1=CC=CC=C1)OC(C)C,0

+[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],0

+CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,0

+NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C,0

+CN(N)C=O,TRUE

+O=C(C(=C)C)OC,0

+CNN,1

+O=C(C1=CC=CN=C1)CCCN(N=O)C,NA

+CC1=CC(=O)NC(=S)N1,1

+CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,0

+O=N[O-].[Na+],0

+[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,1

+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,1

+O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],0

+stupid error,1

+N(CC(CO)O)(CC(C)=O)N=O,1

+N(CC(CO)O)(CCO)N=O,0

+O=C(C)CN(N=O)CCO,1

+C1C(N(C(CN1N=O)C)C)C,1

+N(CC(C)=O)(CC=C)N=O,1

+N(CC(CO)O)(C)N=O,1

+O=NN1CCOCC1,1

+N1C=CC=C(C=1)C2N(N=O)CCC2,1

+C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,0

+O=NN1CCCCC1,1

+O=NN1CCCC1,1

+O=C(N(CC(C)=O)N=O)NCCCl,1

+N(C(=O)N)(N=O)CC(C)=O,1

+C1(CCN=C=S)=CC=CC=C1,0

+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,0

+C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,0

+O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,0

+C1(=CC(=C(O)C=C1)O)C(O)=O,0

+O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,0

+C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,0

+C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,0

+OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O,0

+ClC(=CCl)Cl,0

+NC(=O)OCC,1

+C=CCl,1

+N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,0

+C1(CN(CC(N1N=O)C)N=O)C,1

+N(CCN(C)C)(C)N=O,1

+C1(CN(N=O)CC(O1)C)C,1

+O1C(N(CC1C)N=O)=O,1

+CCOC(=O)N(C)N=O,1

+C1N(COC1)N=O,1

+O=C(N(CCC1=CC=CC=C1)N=O)N,1

+O=NN1CCC1,1

+F[B-](F)(F)F.[Na+],0

diff --git a/test/data/kazius.csv b/test/data/kazius.csv
new file mode 100644
index 0000000..9dc3a74
--- /dev/null
+++ b/test/data/kazius.csv
@@ -0,0 +1,4069 @@
+COC1=CC=C(C=C1)C2=NC(=C([NH]2)C3=CC=CC=C3)C4=CC=CC=C4,1
+CC1=C(C=CC=C1N=C=O)N=C=O,1
+OCCC1=C[N](N=O)C2=CC=CC=C12,1
+[O-][N+](=O)C1=CC(=CS1)C(=O)NC2=CC(=CC=C2)Br,1
+CN(N=O)C1=CC=CC=C1,1
+CN2C1=C(C=CC=C1)C(=O)C3=C2C4=C(C=C3O)OC(C4)C5(C)CO5,1
+CS(=O)(=O)NC1=CC=C(C=C1)NC3=C2C=CC=CC2=NC4=CC=CC=C34,1
+[O-][N+](=O)C1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl,1
+OC1=C(C=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,1
+C[N]2C(=NC3=C1N=CC=NC1=C(C)C(=C23)C)N,1
+CSC1=C(C(=C(C(=C1)SC)N)C)N,1
+OC1=CC4=C(C=C1)C3=CC2=CC=CC=C2C=C3C5=CC=CC=C45,1
+CC(=O)C(Br)=C,1
+NCCNCCNCCN,1
+CN(C)C1=CC=C(C=C1)CCO,1
+COC4=CC(=O)C3=C2[NH]C1=CC=NC=C1C2=CN=C3C4=O,1
+N1C3C1C2=CSC=C2C4=CSC=C34,1
+CC1=C(C=C(C(=C1)N=NC2=CC=CC=C2)N)N,1
+NC3=CC2=NC1=CC(=CC=C1C=C2C=C3)N,1
+[O-][N+](=O)C3=C1CCC2=CC=CC(=C12)C=C3,1
+NC1=CC=C(C=C1)C=CC2=CC=C(C=C2)[N+]([O-])=O,1
+COC(=O)C1(OC1(C)C(O)C(C)C)C(N)=O,1
+CC(I)C1OCC(CO)O1,1
+CN(C)CCNC(=O)C3=C2N=C1C=CC=CC1=NC2=CC=C3,1
+CC1=C(C=C(C=C1)N)C,1
+CC1=C3C(=CC=N1)C2=CC=CC=C2[NH]3,1
+OC1CN(CCO1)N=O,1
+[O-][N+](=O)C1=C(C=CC=C1)C(Cl)=O,1
+ClCCOP(OCCCl)OCCCl,1
+COC(=O)NC2=NC1=CC=CC=C1[NH]2,1
+CCOC(=O)N(CCCC(=O)C1=CN=CC=C1)N=O,1
+C1CSCCS1,1
+NC1=CC=C(C=C1)C2=CC=C(C=C2)Cl,1
+NNC2=C1C=CC=CC1=C(N=N2)NN,1
+C[N]3C(=NC4=CC=C2C=CC1=CC=C(O)C=C1C2=C34)C,1
+CC(=O)OC1=CC=C(C=C1)CCl,1
+NC1=CC=C(C=C1)OC2=CC=C(C=C2)[N+]([O-])=O,1
+[O-][N+](=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O,1
+COC1=C(C=CC=C1)[N+]([O-])=O,1
+C1=CC2=C(C=C1)C4=C(C=C2)C3=NC=CC=C3C=C4,1
+OC2=C3C=CC4=CC=C(C5=C1C=CC=CC1=C(C=C2)C3=C45)[N+]([O-])=O,1
+[O-][N+](=O)C1=CC(=C(C(=C1)[N+]([O-])=O)Cl)[N+]([O-])=O,1
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diff --git a/test/data/multi_cell_call.csv b/test/data/multi_cell_call.csv
new file mode 100644
index 0000000..a4f4762
--- /dev/null
+++ b/test/data/multi_cell_call.csv
@@ -0,0 +1,1067 @@
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diff --git a/test/data/multicolumn.csv b/test/data/multicolumn.csv
new file mode 100644
index 0000000..2fa9a1c
--- /dev/null
+++ b/test/data/multicolumn.csv
@@ -0,0 +1,5 @@
+SMILES, Hamster Carcinogenicity, numeric feature, classification, mixed, string
+c1ccccc1NN                                   , 1, 1, true , true , "test"
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O         , 1, 2, false, 7.5  , "test"
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+C1(N=CNN=1)N                                 , 0, 4, false, false, "test"
diff --git a/test/data/toxbank-investigation/invalid/BII-invalid.n3 b/test/data/toxbank-investigation/invalid/BII-invalid.n3
new file mode 100644
index 0000000..c724607
--- /dev/null
+++ b/test/data/toxbank-investigation/invalid/BII-invalid.n3
@@ -0,0 +1,19641 @@
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diff --git a/test/data/toxbank-investigation/invalid/a_TB-ACCUTOX-plate1.txt b/test/data/toxbank-investigation/invalid/a_TB-ACCUTOX-plate1.txt
new file mode 100644
index 0000000..71ab919
--- /dev/null
+++ b/test/data/toxbank-investigation/invalid/a_TB-ACCUTOX-plate1.txt
@@ -0,0 +1,97 @@
+Sample Name	Characteristics[well]	Factor Value[replicate]	Protocol REF	Assay Name	Raw Data File	Protocol REF	Dose Response Name	Derived Data File
+VCb-plate1	A1	vcb1	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-A1	acetaminophen-plate1-data.txt		none
+VCb-plate1	A2	vcb2	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-A2	acetaminophen-plate1-data.txt		none
+C1b-plate1	A3	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C1b-plate1-A3	acetaminophen-plate1-data.txt	Hill function analysis 	acetaminophen-plate1-ic50	ic50.txt
+C2b-plate1	A4	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C2b-plate1-A4	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C3b-plate1	A5	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C3b-plate1-A5	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C4b-plate1	A6	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C4b-plate1-A6	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C5b-plate1	A7	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C5b-plate1-A7	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C6b-plate1	A8	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C6b-plate1-A8	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C7b-plate1	A9	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C7b-plate1-A9	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C8b-plate1	A10	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C8b-plate1-A10	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+VCb-plate1	A11	vcb3	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-A11	acetaminophen-plate1-data.txt		none
+VCb-plate1	A12	vcb4	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-A12	acetaminophen-plate1-data.txt		none
+VCb-plate1	B1	vcb5	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-B1	acetaminophen-plate1-data.txt		none
+VC1-plate1	B2	vc1_1	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate1-B2	acetaminophen-plate1-data.txt		none
+C1-plate1	B3	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate1-B3	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C2-plate1	B4	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate1-B4	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C3-plate1	B5	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate1-B5	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C4-plate1	B6	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate1-B6	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C5-plate1	B7	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate1-B7	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C6-plate1	B8	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate1-B8	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C7-plate1	B9	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate1-B9	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C8-plate1	B10	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate1-B10	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+VC2-plate1	B11	vc2_1	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate1-B11	acetaminophen-plate1-data.txt		none
+VCb-plate1	B12	vcb6	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-B12	acetaminophen-plate1-data.txt		none
+VCb-plate1	C1	vcb7	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-C1	acetaminophen-plate1-data.txt		none
+VC1-plate1	C2	vc1_2	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate1-C2	acetaminophen-plate1-data.txt		none
+C1-plate1	C3	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate1-C3	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C2-plate1	C4	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate1-C4	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C3-plate1	C5	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate1-C5	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C4-plate1	C6	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate1-C6	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C5-plate1	C7	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate1-C7	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C6-plate1	C8	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate1-C8	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C7-plate1	C9	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate1-C9	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C8-plate1	C10	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate1-C10	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+VC2-plate1	C11	vc2_2	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate1-C11	acetaminophen-plate1-data.txt		none
+VCb-plate1	C12	vcb8	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-C12	acetaminophen-plate1-data.txt		none
+VCb-plate1	D1	vcb9	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-D1	acetaminophen-plate1-data.txt		none
+VC1-plate1	D2	vc1_3	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate1-D2	acetaminophen-plate1-data.txt		none
+C1-plate1	D3	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate1-D3	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C2-plate1	D4	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate1-D4	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C3-plate1	D5	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate1-D5	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C4-plate1	D6	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate1-D6	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C5-plate1	D7	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate1-D7	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C6-plate1	D8	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate1-D8	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C7-plate1	D9	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate1-D9	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C8-plate1	D10	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate1-D10	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+VC2-plate1	D11	vc2_3	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate1-D11	acetaminophen-plate1-data.txt		none
+VCb-plate1	D12	vcb10	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-D12	acetaminophen-plate1-data.txt		none
+VCb-plate1	E1	vcb11	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-E1	acetaminophen-plate1-data.txt		none
+VC1-plate1	E2	vc1_4	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate1-E2	acetaminophen-plate1-data.txt		none
+C1-plate1	E3	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate1-E3	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C2-plate1	E4	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate1-E4	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C3-plate1	E5	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate1-E5	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C4-plate1	E6	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate1-E6	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C5-plate1	E7	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate1-E7	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C6-plate1	E8	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate1-E8	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C7-plate1	E9	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate1-E9	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C8-plate1	E10	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate1-E10	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+VC2-plate1	E11	vc2_4	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate1-E11	acetaminophen-plate1-data.txt		none
+VCb-plate1	E12	vcb12	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-E12	acetaminophen-plate1-data.txt		none
+VCb-plate1	F1	vcb13	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-F1	acetaminophen-plate1-data.txt		none
+VC1-plate1	F2	vc1_5	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate1-F2	acetaminophen-plate1-data.txt		none
+C1-plate1	F3	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate1-F3	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C2-plate1	F4	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate1-F4	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C3-plate1	F5	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate1-F5	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C4-plate1	F6	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate1-F6	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C5-plate1	F7	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate1-F7	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C6-plate1	F8	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate1-F8	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C7-plate1	F9	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate1-F9	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C8-plate1	F10	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate1-F10	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+VC2-plate1	F11	vc2_5	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate1-F11	acetaminophen-plate1-data.txt		none
+VCb-plate1	F12	vcb14	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-F12	acetaminophen-plate1-data.txt		none
+VCb-plate1	G1	vcb15	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-G1	acetaminophen-plate1-data.txt		none
+VC1-plate1	G2	vc1_6	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate1-G2	acetaminophen-plate1-data.txt		none
+C1-plate1	G3	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate1-G3	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C2-plate1	G4	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate1-G4	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C3-plate1	G5	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate1-G5	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C4-plate1	G6	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate1-G6	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C5-plate1	G7	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate1-G7	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C6-plate1	G8	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate1-G8	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C7-plate1	G9	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate1-G9	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C8-plate1	G10	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate1-G10	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+VC2-plate1	G11	vc2_6	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate1-G11	acetaminophen-plate1-data.txt		none
+VCb-plate1	G12	vcb16	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-G12	acetaminophen-plate1-data.txt		none
+VCb-plate1	H1	vcb17	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-H1	acetaminophen-plate1-data.txt		none
+VCb-plate1	H2	vcb18	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-H2	acetaminophen-plate1-data.txt		none
+C1b-plate1	H3	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C1b-plate1-H3	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C2b-plate1	H4	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C2b-plate1-H4	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C3b-plate1	H5	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C3b-plate1-H5	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C4b-plate1	H6	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C4b-plate1-H6	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C5b-plate1	H7	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C5b-plate1-H7	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C6b-plate1	H8	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C6b-plate1-H8	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C7b-plate1	H9	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C7b-plate1-H9	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+C8b-plate1	H10	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C8b-plate1-H10	acetaminophen-plate1-data.txt	Hill function analysis	acetaminophen-plate1-ic50	ic50.txt
+VCb-plate1	H11	vcb19	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-H11	acetaminophen-plate1-data.txt		none
+VCb-plate1	H12	vcb20	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate1-H12	acetaminophen-plate1-data.txt		none
diff --git a/test/data/toxbank-investigation/invalid/a_TB-ACCUTOX-plate2.txt b/test/data/toxbank-investigation/invalid/a_TB-ACCUTOX-plate2.txt
new file mode 100644
index 0000000..65a3377
--- /dev/null
+++ b/test/data/toxbank-investigation/invalid/a_TB-ACCUTOX-plate2.txt
@@ -0,0 +1,97 @@
+Sample Name	Characteristics[well]	Factor Value[replicate]	Protocol REF	Assay Name	Raw Data File	Protocol REF	Dose Response Name	Derived Data File
+VCb-plate2	A1	vcb1	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-A1	acetaminophen-plate2-data.txt		none	
+VCb-plate2	A2	vcb2	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-A2	acetaminophen-plate2-data.txt		none	
+C1b-plate2	A3	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C1b-plate2-A3	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C2b-plate2	A4	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C2b-plate2-A4	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C3b-plate2	A5	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C3b-plate2-A5	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C4b-plate2	A6	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C4b-plate2-A6	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C5b-plate2	A7	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C5b-plate2-A7	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C6b-plate2	A8	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C6b-plate2-A8	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C7b-plate2	A9	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C7b-plate2-A9	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C8b-plate2	A10	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C8b-plate2-A10	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+VCb-plate2	A11	vcb3	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-A11	acetaminophen-plate2-data.txt		none	
+VCb-plate2	A12	vcb4	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-A12	acetaminophen-plate2-data.txt		none	
+VCb-plate2	B1	vcb5	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-B1	acetaminophen-plate2-data.txt		none	
+VC1-plate2	B2	vc1_1	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate2-B2	acetaminophen-plate2-data.txt		none	
+C1-plate2	B3	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate2-B3	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C2-plate2	B4	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate2-B4	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C3-plate2	B5	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate2-B5	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C4-plate2	B6	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate2-B6	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C5-plate2	B7	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate2-B7	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C6-plate2	B8	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate2-B8	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C7-plate2	B9	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate2-B9	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C8-plate2	B10	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate2-B10	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+VC2-plate2	B11	vc2_1	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate2-B11	acetaminophen-plate2-data.txt		none	
+VCb-plate2	B12	vcb6	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-B12	acetaminophen-plate2-data.txt		none	
+VCb-plate2	C1	vcb7	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-C1	acetaminophen-plate2-data.txt		none	
+VC1-plate2	C2	vc1_2	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate2-C2	acetaminophen-plate2-data.txt		none	
+C1-plate2	C3	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate2-C3	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C2-plate2	C4	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate2-C4	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C3-plate2	C5	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate2-C5	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C4-plate2	C6	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate2-C6	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C5-plate2	C7	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate2-C7	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C6-plate2	C8	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate2-C8	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C7-plate2	C9	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate2-C9	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C8-plate2	C10	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate2-C10	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+VC2-plate2	C11	vc2_2	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate2-C11	acetaminophen-plate2-data.txt		none	
+VCb-plate2	C12	vcb8	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-C12	acetaminophen-plate2-data.txt		none	
+VCb-plate2	D1	vcb9	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-D1	acetaminophen-plate2-data.txt		none	
+VC1-plate2	D2	vc1_3	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate2-D2	acetaminophen-plate2-data.txt		none	
+C1-plate2	D3	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate2-D3	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C2-plate2	D4	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate2-D4	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C3-plate2	D5	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate2-D5	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C4-plate2	D6	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate2-D6	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C5-plate2	D7	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate2-D7	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C6-plate2	D8	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate2-D8	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C7-plate2	D9	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate2-D9	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C8-plate2	D10	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate2-D10	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+VC2-plate2	D11	vc2_3	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate2-D11	acetaminophen-plate2-data.txt		none	
+VCb-plate2	D12	vcb10	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-D12	acetaminophen-plate2-data.txt		none	
+VCb-plate2	E1	vcb11	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-E1	acetaminophen-plate2-data.txt		none	
+VC1-plate2	E2	vc1_4	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate2-E2	acetaminophen-plate2-data.txt		none	
+C1-plate2	E3	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate2-E3	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C2-plate2	E4	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate2-E4	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C3-plate2	E5	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate2-E5	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C4-plate2	E6	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate2-E6	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C5-plate2	E7	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate2-E7	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C6-plate2	E8	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate2-E8	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C7-plate2	E9	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate2-E9	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C8-plate2	E10	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate2-E10	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+VC2-plate2	E11	vc2_4	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate2-E11	acetaminophen-plate2-data.txt		none	
+VCb-plate2	E12	vcb12	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-E12	acetaminophen-plate2-data.txt		none	
+VCb-plate2	F1	vcb13	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-F1	acetaminophen-plate2-data.txt		none	
+VC1-plate2	F2	vc1_5	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate2-F2	acetaminophen-plate2-data.txt		none	
+C1-plate2	F3	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate2-F3	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C2-plate2	F4	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate2-F4	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C3-plate2	F5	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate2-F5	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C4-plate2	F6	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate2-F6	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C5-plate2	F7	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate2-F7	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C6-plate2	F8	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate2-F8	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C7-plate2	F9	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate2-F9	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C8-plate2	F10	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate2-F10	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+VC2-plate2	F11	vc2_5	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate2-F11	acetaminophen-plate2-data.txt		none	
+VCb-plate2	F12	vcb14	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-F12	acetaminophen-plate2-data.txt		none	
+VCb-plate2	G1	vcb15	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-G1	acetaminophen-plate2-data.txt		none	
+VC1-plate2	G2	vc1_6	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate2-G2	acetaminophen-plate2-data.txt		none	
+C1-plate2	G3	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate2-G3	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C2-plate2	G4	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate2-G4	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C3-plate2	G5	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate2-G5	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C4-plate2	G6	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate2-G6	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C5-plate2	G7	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate2-G7	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C6-plate2	G8	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate2-G8	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C7-plate2	G9	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate2-G9	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C8-plate2	G10	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate2-G10	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+VC2-plate2	G11	vc2_6	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate2-G11	acetaminophen-plate2-data.txt		none	
+VCb-plate2	G12	vcb16	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-G12	acetaminophen-plate2-data.txt		none	
+VCb-plate2	H1	vcb17	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-H1	acetaminophen-plate2-data.txt		none	
+VCb-plate2	H2	vcb18	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-H2	acetaminophen-plate2-data.txt		none	
+C1b-plate2	H3	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C1b-plate2-H3	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C2b-plate2	H4	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C2b-plate2-H4	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C3b-plate2	H5	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C3b-plate2-H5	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C4b-plate2	H6	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C4b-plate2-H6	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C5b-plate2	H7	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C5b-plate2-H7	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C6b-plate2	H8	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C6b-plate2-H8	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C7b-plate2	H9	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C7b-plate2-H9	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+C8b-plate2	H10	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C8b-plate2-H10	acetaminophen-plate2-data.txt	Hill function analysis	acetaminophen-plate2-ic50	ic50.txt
+VCb-plate2	H11	vcb19	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-H11	acetaminophen-plate2-data.txt		none	
+VCb-plate2	H12	vcb20	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate2-H12	acetaminophen-plate2-data.txt		none	
diff --git a/test/data/toxbank-investigation/invalid/a_TB-ACCUTOX-plate3.txt b/test/data/toxbank-investigation/invalid/a_TB-ACCUTOX-plate3.txt
new file mode 100644
index 0000000..f6cf8ed
--- /dev/null
+++ b/test/data/toxbank-investigation/invalid/a_TB-ACCUTOX-plate3.txt
@@ -0,0 +1,97 @@
+Sample Name	Characteristics[well]	Factor Value[replicate]	Protocol REF	Assay Name	Raw Data File	Protocol REF	Dose Response Name	Derived Data File
+VCb-plate3	A1	vcb1	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-A1	acetaminophen-plate3-data.txt		none	
+VCb-plate3	A2	vcb2	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-A2	acetaminophen-plate3-data.txt		none	
+C1b-plate3	A3	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C1b-plate3-A3	acetaminophen-plate3-data.txt	Hill function analysis 	acetaminophen-plate3-ic50	ic50.txt
+C2b-plate3	A4	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C2b-plate3-A4	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C3b-plate3	A5	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C3b-plate3-A5	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C4b-plate3	A6	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C4b-plate3-A6	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C5b-plate3	A7	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C5b-plate3-A7	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C6b-plate3	A8	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C6b-plate3-A8	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C7b-plate3	A9	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C7b-plate3-A9	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C8b-plate3	A10	b1	Neutral Red Uptake (NRU) Cytotoxicity Test	C8b-plate3-A10	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+VCb-plate3	A11	vcb3	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-A11	acetaminophen-plate3-data.txt		none	
+VCb-plate3	A12	vcb4	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-A12	acetaminophen-plate3-data.txt		none	
+VCb-plate3	B1	vcb5	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-B1	acetaminophen-plate3-data.txt		none	
+VC1-plate3	B2	vc1_1	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate3-B2	acetaminophen-plate3-data.txt		none	
+C1-plate3	B3	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate3-B3	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C2-plate3	B4	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate3-B4	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C3-plate3	B5	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate3-B5	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C4-plate3	B6	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate3-B6	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C5-plate3	B7	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate3-B7	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C6-plate3	B8	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate3-B8	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C7-plate3	B9	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate3-B9	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C8-plate3	B10	r1	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate3-B10	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+VC2-plate3	B11	vc2_1	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate3-B11	acetaminophen-plate3-data.txt		none	
+VCb-plate3	B12	vcb6	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-B12	acetaminophen-plate3-data.txt		none	
+VCb-plate3	C1	vcb7	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-C1	acetaminophen-plate3-data.txt		none	
+VC1-plate3	C2	vc1_2	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate3-C2	acetaminophen-plate3-data.txt		none	
+C1-plate3	C3	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate3-C3	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C2-plate3	C4	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate3-C4	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C3-plate3	C5	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate3-C5	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C4-plate3	C6	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate3-C6	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C5-plate3	C7	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate3-C7	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C6-plate3	C8	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate3-C8	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C7-plate3	C9	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate3-C9	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C8-plate3	C10	r2	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate3-C10	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+VC2-plate3	C11	vc2_2	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate3-C11	acetaminophen-plate3-data.txt		none	
+VCb-plate3	C12	vcb8	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-C12	acetaminophen-plate3-data.txt		none	
+VCb-plate3	D1	vcb9	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-D1	acetaminophen-plate3-data.txt		none	
+VC1-plate3	D2	vc1_3	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate3-D2	acetaminophen-plate3-data.txt		none	
+C1-plate3	D3	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate3-D3	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C2-plate3	D4	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate3-D4	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C3-plate3	D5	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate3-D5	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C4-plate3	D6	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate3-D6	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C5-plate3	D7	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate3-D7	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C6-plate3	D8	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate3-D8	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C7-plate3	D9	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate3-D9	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C8-plate3	D10	r3	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate3-D10	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+VC2-plate3	D11	vc2_3	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate3-D11	acetaminophen-plate3-data.txt		none	
+VCb-plate3	D12	vcb10	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-D12	acetaminophen-plate3-data.txt		none	
+VCb-plate3	E1	vcb11	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-E1	acetaminophen-plate3-data.txt		none	
+VC1-plate3	E2	vc1_4	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate3-E2	acetaminophen-plate3-data.txt		none	
+C1-plate3	E3	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate3-E3	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C2-plate3	E4	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate3-E4	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C3-plate3	E5	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate3-E5	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C4-plate3	E6	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate3-E6	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C5-plate3	E7	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate3-E7	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C6-plate3	E8	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate3-E8	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C7-plate3	E9	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate3-E9	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C8-plate3	E10	r4	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate3-E10	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+VC2-plate3	E11	vc2_4	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate3-E11	acetaminophen-plate3-data.txt		none	
+VCb-plate3	E12	vcb12	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-E12	acetaminophen-plate3-data.txt		none	
+VCb-plate3	F1	vcb13	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-F1	acetaminophen-plate3-data.txt		none	
+VC1-plate3	F2	vc1_5	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate3-F2	acetaminophen-plate3-data.txt		none	
+C1-plate3	F3	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate3-F3	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C2-plate3	F4	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate3-F4	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C3-plate3	F5	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate3-F5	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C4-plate3	F6	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate3-F6	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C5-plate3	F7	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate3-F7	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C6-plate3	F8	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate3-F8	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C7-plate3	F9	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate3-F9	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C8-plate3	F10	r5	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate3-F10	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+VC2-plate3	F11	vc2_5	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate3-F11	acetaminophen-plate3-data.txt		none	
+VCb-plate3	F12	vcb14	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-F12	acetaminophen-plate3-data.txt		none	
+VCb-plate3	G1	vcb15	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-G1	acetaminophen-plate3-data.txt		none	
+VC1-plate3	G2	vc1_6	Neutral Red Uptake (NRU) Cytotoxicity Test	VC1-plate3-G2	acetaminophen-plate3-data.txt		none	
+C1-plate3	G3	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C1-plate3-G3	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C2-plate3	G4	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C2-plate3-G4	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C3-plate3	G5	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C3-plate3-G5	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C4-plate3	G6	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C4-plate3-G6	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C5-plate3	G7	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C5-plate3-G7	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C6-plate3	G8	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C6-plate3-G8	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C7-plate3	G9	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C7-plate3-G9	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C8-plate3	G10	r6	Neutral Red Uptake (NRU) Cytotoxicity Test	C8-plate3-G10	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+VC2-plate3	G11	vc2_6	Neutral Red Uptake (NRU) Cytotoxicity Test	VC2-plate3-G11	acetaminophen-plate3-data.txt		none	
+VCb-plate3	G12	vcb16	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-G12	acetaminophen-plate3-data.txt		none	
+VCb-plate3	H1	vcb17	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-H1	acetaminophen-plate3-data.txt		none	
+VCb-plate3	H2	vcb18	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-H2	acetaminophen-plate3-data.txt		none	
+C1b-plate3	H3	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C1b-plate3-H3	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C2b-plate3	H4	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C2b-plate3-H4	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C3b-plate3	H5	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C3b-plate3-H5	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C4b-plate3	H6	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C4b-plate3-H6	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C5b-plate3	H7	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C5b-plate3-H7	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C6b-plate3	H8	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C6b-plate3-H8	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C7b-plate3	H9	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C7b-plate3-H9	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+C8b-plate3	H10	b2	Neutral Red Uptake (NRU) Cytotoxicity Test	C8b-plate3-H10	acetaminophen-plate3-data.txt	Hill function analysis	acetaminophen-plate3-ic50	ic50.txt
+VCb-plate3	H11	vcb19	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-H11	acetaminophen-plate3-data.txt		none	
+VCb-plate3	H12	vcb20	Neutral Red Uptake (NRU) Cytotoxicity Test	VCb-plate3-H12	acetaminophen-plate3-data.txt		none	
diff --git a/test/data/toxbank-investigation/invalid/acetaminophen-plate1-data.txt b/test/data/toxbank-investigation/invalid/acetaminophen-plate1-data.txt
new file mode 100644
index 0000000..3c7c9ab
--- /dev/null
+++ b/test/data/toxbank-investigation/invalid/acetaminophen-plate1-data.txt
@@ -0,0 +1,97 @@
+                	Raw Data
+C1b-plate1-A3
+C1b-plate1-H3
+C1-plate1-B3	0.3
+C1-plate1-C3	0.0678
+C1-plate1-D3	0.0
+C1-plate1-E3	0.2272
+C1-plate1-F3	0.2356
+C1-plate1-G3	0.0
+C2b-plate1-A4
+C2b-plate1-H4
+C2-plate1-B4	0.0
+C2-plate1-C4	0.3472
+C2-plate1-D4	0.1214
+C2-plate1-E4	0.0
+C2-plate1-F4	0.0
+C2-plate1-G4	0.4015
+C3b-plate1-A5
+C3b-plate1-H5
+C3-plate1-B5	0.179
+C3-plate1-C5	0.4139
+C3-plate1-D5	0.2149
+C3-plate1-E5	0.8142
+C3-plate1-F5	0.1056
+C3-plate1-G5	0.1664
+C4b-plate1-A6
+C4b-plate1-H6
+C4-plate1-B6	0.3355
+C4-plate1-C6	0.4757
+C4-plate1-D6	0.2348
+C4-plate1-E6	0.0048
+C4-plate1-F6	0.6365
+C4-plate1-G6	0.3435
+C5b-plate1-A7
+C5b-plate1-H7
+C5-plate1-B7	0.4925
+C5-plate1-C7	0.6882
+C5-plate1-D7	0.593
+C5-plate1-E7	0.65
+C5-plate1-F7	0.5711
+C5-plate1-G7	0.7669
+C6b-plate1-A8
+C6b-plate1-H8
+C6-plate1-B8	0.5185
+C6-plate1-C8	0.8727
+C6-plate1-D8	0.9901
+C6-plate1-E8	0.8654
+C6-plate1-F8	0.8512
+C6-plate1-G8	0.6754
+C7b-plate1-A9
+C7b-plate1-H9
+C7-plate1-B9	0.6429
+C7-plate1-C9	0.7411
+C7-plate1-D9	0.7374
+C7-plate1-E9	1.1764
+C7-plate1-F9	0.8433
+C7-plate1-G9	0.9648
+C8b-plate1-A10
+C8b-plate1-H10
+C8-plate1-B10	1.0378
+C8-plate1-C10	1.1535
+C8-plate1-D10	0.8948
+C8-plate1-E10	1.0837
+C8-plate1-F10	0.7808
+C8-plate1-G10	1.0493
+VC1-plate1-B2	1.0464
+VC1-plate1-C2	0.9774
+VC1-plate1-D2	0.9179
+VC1-plate1-E2	0.8869
+VC1-plate1-F2	0.8596
+VC1-plate1-G2	1.1235
+VC2-plate1-B11
+VC2-plate1-C11
+VC2-plate1-D11
+VC2-plate1-E11
+VC2-plate1-F11
+VC2-plate1-G11
+VCb-plate1-A1
+VCb-plate1-A11
+VCb-plate1-A12
+VCb-plate1-A2
+VCb-plate1-B1
+VCb-plate1-B12
+VCb-plate1-C1
+VCb-plate1-C12
+VCb-plate1-D1
+VCb-plate1-D12
+VCb-plate1-E1
+VCb-plate1-E12
+VCb-plate1-F1
+VCb-plate1-F12
+VCb-plate1-G1
+VCb-plate1-G12
+VCb-plate1-H1
+VCb-plate1-H11
+VCb-plate1-H12
+VCb-plate1-H2
diff --git a/test/data/toxbank-investigation/invalid/acetaminophen-plate2-data.txt b/test/data/toxbank-investigation/invalid/acetaminophen-plate2-data.txt
new file mode 100644
index 0000000..b7d7558
--- /dev/null
+++ b/test/data/toxbank-investigation/invalid/acetaminophen-plate2-data.txt
@@ -0,0 +1,97 @@
+Assay Name	Raw Data
+C1b-plate1-A3
+C1b-plate1-H3
+C1-plate1-B3	0.302
+C1-plate1-C3	0.0698
+C1-plate1-D3	0.002
+C1-plate1-E3	0.2292
+C1-plate1-F3	0.2376
+C1-plate1-G3	0.002
+C2b-plate1-A4
+C2b-plate1-H4
+C2-plate1-B4	0.002
+C2-plate1-C4	0.3492
+C2-plate1-D4	0.1234
+C2-plate1-E4	0.002
+C2-plate1-F4	0.002
+C2-plate1-G4	0.4035
+C3b-plate1-A5
+C3b-plate1-H5
+C3-plate1-B5	0.181
+C3-plate1-C5	0.4159
+C3-plate1-D5	0.2169
+C3-plate1-E5	0.8162
+C3-plate1-F5	0.1076
+C3-plate1-G5	0.1684
+C4b-plate1-A6
+C4b-plate1-H6
+C4-plate1-B6	0.3375
+C4-plate1-C6	0.4777
+C4-plate1-D6	0.2368
+C4-plate1-E6	0.0068
+C4-plate1-F6	0.6385
+C4-plate1-G6	0.3455
+C5b-plate1-A7
+C5b-plate1-H7
+C5-plate1-B7	0.4945
+C5-plate1-C7	0.6902
+C5-plate1-D7	0.595
+C5-plate1-E7	0.652
+C5-plate1-F7	0.5731
+C5-plate1-G7	0.7689
+C6b-plate1-A8
+C6b-plate1-H8
+C6-plate1-B8	0.5205
+C6-plate1-C8	0.8747
+C6-plate1-D8	0.9921
+C6-plate1-E8	0.8674
+C6-plate1-F8	0.8532
+C6-plate1-G8	0.6774
+C7b-plate1-A9
+C7b-plate1-H9
+C7-plate1-B9	0.6449
+C7-plate1-C9	0.7431
+C7-plate1-D9	0.7394
+C7-plate1-E9	1.1784
+C7-plate1-F9	0.8453
+C7-plate1-G9	0.9668
+C8b-plate1-A10
+C8b-plate1-H10
+C8-plate1-B10	1.0398
+C8-plate1-C10	1.1555
+C8-plate1-D10	0.8968
+C8-plate1-E10	1.0857
+C8-plate1-F10	0.7828
+C8-plate1-G10	1.0513
+VC1-plate1-B2	1.0484
+VC1-plate1-C2	0.9794
+VC1-plate1-D2	0.9199
+VC1-plate1-E2	0.8889
+VC1-plate1-F2	0.8616
+VC1-plate1-G2	1.1255
+VC2-plate1-B11
+VC2-plate1-C11
+VC2-plate1-D11
+VC2-plate1-E11
+VC2-plate1-F11
+VC2-plate1-G11
+VCb-plate1-A1
+VCb-plate1-A11
+VCb-plate1-A12
+VCb-plate1-A2
+VCb-plate1-B1
+VCb-plate1-B12
+VCb-plate1-C1
+VCb-plate1-C12
+VCb-plate1-D1
+VCb-plate1-D12
+VCb-plate1-E1
+VCb-plate1-E12
+VCb-plate1-F1
+VCb-plate1-F12
+VCb-plate1-G1
+VCb-plate1-G12
+VCb-plate1-H1
+VCb-plate1-H11
+VCb-plate1-H12
+VCb-plate1-H2
diff --git a/test/data/toxbank-investigation/invalid/acetaminophen-plate3-data.txt b/test/data/toxbank-investigation/invalid/acetaminophen-plate3-data.txt
new file mode 100644
index 0000000..b722283
--- /dev/null
+++ b/test/data/toxbank-investigation/invalid/acetaminophen-plate3-data.txt
@@ -0,0 +1,97 @@
+Assay Name	Raw Data
+C1b-plate1-A3
+C1b-plate1-H3
+C1-plate1-B3	0.3
+C1-plate1-C3	0.0678
+C1-plate1-D3	0.0
+C1-plate1-E3	0.2272
+C1-plate1-F3	0.2356
+C1-plate1-G3	0.0
+C2b-plate1-A4
+C2b-plate1-H4
+C2-plate1-B4	0.0
+C2-plate1-C4	0.3472
+C2-plate1-D4	0.1214
+C2-plate1-E4	0.0
+C2-plate1-F4	0.0
+C2-plate1-G4	0.4015
+C3b-plate1-A5
+C3b-plate1-H5
+C3-plate1-B5	0.179
+C3-plate1-C5	0.4139
+C3-plate1-D5	0.2149
+C3-plate1-E5	0.8142
+C3-plate1-F5	0.1056
+C3-plate1-G5	0.1664
+C4b-plate1-A6
+C4b-plate1-H6
+C4-plate1-B6	0.3355
+C4-plate1-C6	0.4757
+C4-plate1-D6	0.2348
+C4-plate1-E6	0.0048
+C4-plate1-F6	0.6365
+C4-plate1-G6	0.3435
+C5b-plate1-A7
+C5b-plate1-H7
+C5-plate1-B7	0.4925
+C5-plate1-C7	0.6882
+C5-plate1-D7	0.593
+C5-plate1-E7	0.65
+C5-plate1-F7	0.5711
+C5-plate1-G7	0.7669
+C6b-plate1-A8
+C6b-plate1-H8
+C6-plate1-B8	0.5185
+C6-plate1-C8	0.8727
+C6-plate1-D8	0.9901
+C6-plate1-E8	0.8654
+C6-plate1-F8	0.8512
+C6-plate1-G8	0.6754
+C7b-plate1-A9
+C7b-plate1-H9
+C7-plate1-B9	0.6429
+C7-plate1-C9	0.7411
+C7-plate1-D9	0.7374
+C7-plate1-E9	1.1764
+C7-plate1-F9	0.8433
+C7-plate1-G9	0.9648
+C8b-plate1-A10
+C8b-plate1-H10
+C8-plate1-B10	1.0378
+C8-plate1-C10	1.1535
+C8-plate1-D10	0.8948
+C8-plate1-E10	1.0837
+C8-plate1-F10	0.7808
+C8-plate1-G10	1.0493
+VC1-plate1-B2	1.0464
+VC1-plate1-C2	0.9774
+VC1-plate1-D2	0.9179
+VC1-plate1-E2	0.8869
+VC1-plate1-F2	0.8596
+VC1-plate1-G2	1.1235
+VC2-plate1-B11
+VC2-plate1-C11
+VC2-plate1-D11
+VC2-plate1-E11
+VC2-plate1-F11
+VC2-plate1-G11
+VCb-plate1-A1
+VCb-plate1-A11
+VCb-plate1-A12
+VCb-plate1-A2
+VCb-plate1-B1
+VCb-plate1-B12
+VCb-plate1-C1
+VCb-plate1-C12
+VCb-plate1-D1
+VCb-plate1-D12
+VCb-plate1-E1
+VCb-plate1-E12
+VCb-plate1-F1
+VCb-plate1-F12
+VCb-plate1-G1
+VCb-plate1-G12
+VCb-plate1-H1
+VCb-plate1-H11
+VCb-plate1-H12
+VCb-plate1-H2
diff --git a/test/data/toxbank-investigation/invalid/i_Investigation.txt b/test/data/toxbank-investigation/invalid/i_Investigation.txt
new file mode 100644
index 0000000..3dbeeb3
--- /dev/null
+++ b/test/data/toxbank-investigation/invalid/i_Investigation.txt
@@ -0,0 +1,156 @@
+ONTOLOGY SOURCE REFERENCE				
+Term Source Name	OBI	CHEBI	UO	
+Term Source File		http://bioportal.bioontology.org/ontologies/46336	http://www.ebi.ac.uk/ontology-lookup/browse.do?ontName=UO	
+Term Source Version				
+Term Source Description	Ontology for Biomedical Investigations	Chemical entities of biological interest	Unit Ontology	
+INVESTIGATION			
+Investigation Identifier	TB-Accutox	
+Investigation Title	Investigation	
+Investigation Description		
+Investigation Submission Date		
+Investigation Public Release Date		
+Comment [Last Opened With Configuration]	isaconfig-default	
+Comment [Created With Configuration]	isaconfig-default	
+Comment [Last opened with configuration]	isaconfig-default	
+INVESTIGATION PUBLICATIONS	
+Investigation PubMed ID
+Investigation Publication DOI
+Investigation Publication Author List
+Investigation Publication Title
+Investigation Publication Status
+Investigation Publication Status Term Accession Number
+Investigation Publication Status Term Source REF
+INVESTIGATION CONTACTS
+Investigation Person Last Name
+Investigation Person First Name
+Investigation Person Mid Initials
+Investigation Person Email
+Investigation Person Phone
+Investigation Person Fax
+Investigation Person Address
+Investigation Person Affiliation
+Investigation Person Roles
+Investigation Person Roles Term Accession Number
+Investigation Person Roles Term Source REF
+	
+STUDY		
+Study Identifier	TB-ACCUTOX-acetaminophen	
+Study Title	Acetaminophen dose response study	
+Study Submission Date	40855.0	
+Study Public Release Date	40857.0	
+Study Description	Acetaminophen dose response study	
+Study File Name	s_TB-ACCUTOX-acetaminophen.txt	
+STUDY DESIGN DESCRIPTORS		
+Study Design Type	dose response design
+Study Design Type Term Accession Number	obo:OBI_0001418
+Study Design Type Term Source REF	OBI
+STUDY PUBLICATIONS
+Study PubMed ID	123456.0
+Study Publication DOI
+Study Publication Author List	Grados OB
+Study Publication Title	The laboratory in programs for enteric infection control
+Study Publication Status	Published
+Study Publication Status Term Accession Number
+Study Publication Status Term Source REF					
+STUDY FACTORS					
+Study Factor Name	compound	dose	cell_line	repeat	replicate
+Study Factor Type	compound	dose	cell_line	repeat	replicate
+Study Factor Type Term Accession Number					
+Study Factor Type Term Source REF					
+STUDY ASSAYS					
+Study Assay Measurement Type	Cell viability	Cell viability	Cell viability	
+Study Assay Measurement Type Term Accession Number	90.0	90.0	90.0	
+Study Assay Measurement Type Term Source REF	BAO	BAO	BAO	
+Study Assay Technology Type	Neutral Red Uptake Cytotoxicity Test	Neutral Red Uptake Cytotoxicity Test	Neutral Red Uptake Cytotoxicity Test	
+Study Assay Technology Type Term Accession Number				
+Study Assay Technology Type Term Source REF				
+Study Assay Technology Platform				
+Study Assay File Name	a_TB-ACCUTOX-Plate1.txt	a_TB-ACCUTOX-Plate2.txt	a_TB-ACCUTOX-Plate3.txt	
+STUDY PROTOCOLS				
+Study Protocol Name	Prepare concentrations	Neutral Red Uptake (NRU) Cytotoxicity Test	Hill function analysis	NRU
+Study Protocol Type	Prepare concentrations	Neutral Red Uptake (NRU) Cytotoxicity Test	dose response curve	NRU
+Study Protocol Type Term Accession Number				
+Study Protocol Type Term Source REF				
+Study Protocol Description				
+Study Protocol URI				
+Study Protocol Version				
+Study Protocol Parameters Name				
+Study Protocol Parameters Name Term Accession Number				
+Study Protocol Parameters Name Term Source REF				
+Study Protocol Components Name				
+Study Protocol Components Type				
+Study Protocol Components Type Term Accession Number				
+Study Protocol Components Type Term Source REF			
+STUDY CONTACTS
+Study Person Last Name
+Study Person First Name
+Study Person Mid Initials
+Study Person Email
+Study Person Phone
+Study Person Fax
+Study Person Address
+Study Person Affiliation
+Study Person Roles
+Study Person Roles Term Accession Number
+Study Person Roles Term Source REF
+	
+STUDY		
+Study Identifier	TB-ACCUTOX-rotenone	
+Study Title	Rotenone dose response study	
+Study Submission Date	40856.0	
+Study Public Release Date	40858.0	
+Study Description	NRU	
+Study File Name	s_TB-ACCUTOX-Rotenone.txt	
+STUDY DESIGN DESCRIPTORS	
+Study Design Type	dose response design
+Study Design Type Term Accession Number	obo:OBI_0001418
+Study Design Type Term Source REF	OBI
+STUDY PUBLICATIONS
+Study PubMed ID
+Study Publication DOI
+Study Publication Author List
+Study Publication Title
+Study Publication Status
+Study Publication Status Term Accession Number
+Study Publication Status Term Source REF				
+STUDY FACTORS					
+Study Factor Name	compound	dose	cell_line	repeat	
+Study Factor Type	compound	dose	cell_line	repeat	
+Study Factor Type Term Accession Number					
+Study Factor Type Term Source REF					
+STUDY ASSAYS					
+Study Assay Measurement Type	Cell viability	Cell viability	Cell viability		
+Study Assay Measurement Type Term Accession Number	90.0	90.0	90.0		
+Study Assay Measurement Type Term Source REF	BAO	BAO	BAO		
+Study Assay Technology Type	Neutral Red Uptake Cytotoxicity Test	Neutral Red Uptake Cytotoxicity Test	Neutral Red Uptake Cytotoxicity Test		
+Study Assay Technology Type Term Accession Number					
+Study Assay Technology Type Term Source REF					
+Study Assay Technology Platform					
+Study Assay File Name	a_TB-ACCUTOX-rotenone-Plate1.txt	a_TB-ACCUTOX-rotenone-Plate3.txt	a_TB-ACCUTOX-rotenone-Plate2.txt		
+STUDY PROTOCOLS					
+Study Protocol Name	Prepare concentrations	Neutral Red Uptake (NRU) Cytotoxicity Test	Hill function analysis		
+Study Protocol Type	Prepare concentrations	Neutral Red Uptake (NRU) Cytotoxicity Test	dose response curve		
+Study Protocol Type Term Accession Number					
+Study Protocol Type Term Source REF					
+Study Protocol Description					
+Study Protocol URI					
+Study Protocol Version					
+Study Protocol Parameters Name					
+Study Protocol Parameters Name Term Accession Number					
+Study Protocol Parameters Name Term Source REF					
+Study Protocol Components Name					
+Study Protocol Components Type					
+Study Protocol Components Type Term Accession Number					
+Study Protocol Components Type Term Source REF					
+STUDY CONTACTS				
+Study Person Last Name
+Study Person First Name
+Study Person Mid Initials
+Study Person Email
+Study Person Phone
+Study Person Fax
+Study Person Address
+Study Person Affiliation
+Study Person Roles
+Study Person Roles Term Accession Number
+Study Person Roles Term Source REF
diff --git a/test/data/toxbank-investigation/invalid/ic50.txt b/test/data/toxbank-investigation/invalid/ic50.txt
new file mode 100644
index 0000000..338d55d
--- /dev/null
+++ b/test/data/toxbank-investigation/invalid/ic50.txt
@@ -0,0 +1,20 @@
+Dose Response Name	IC50
+acetaminophen-plate1-ic50	3.14159
+acetaminophen-plate2-ic50	3.1416
+acetaminophen-plate3-ic50	3.14
+rotenone-plate1-ic50	5.14159
+rotenone-plate2-ic50	6.1416
+rotenone-plate3-ic50	7.14
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/test/data/toxbank-investigation/invalid/isa_TB_ACCUTOX.xls b/test/data/toxbank-investigation/invalid/isa_TB_ACCUTOX.xls
new file mode 100644
index 0000000..4c6da5c
--- /dev/null
+++ b/test/data/toxbank-investigation/invalid/isa_TB_ACCUTOX.xls
diff --git a/test/data/toxbank-investigation/invalid/isa_TB_ACCUTOX.zip b/test/data/toxbank-investigation/invalid/isa_TB_ACCUTOX.zip
new file mode 100644
index 0000000..979d2ca
--- /dev/null
+++ b/test/data/toxbank-investigation/invalid/isa_TB_ACCUTOX.zip
diff --git a/test/data/toxbank-investigation/invalid/s_TB-ACCUTOX-acetaminophen.txt b/test/data/toxbank-investigation/invalid/s_TB-ACCUTOX-acetaminophen.txt
new file mode 100644
index 0000000..eae130d
--- /dev/null
+++ b/test/data/toxbank-investigation/invalid/s_TB-ACCUTOX-acetaminophen.txt
@@ -0,0 +1,58 @@
+Source Name	Factor[batch number]	Factor Value[compound]	Term Source REF	Term Accession Number	Factor Value[dose]	Unit	Term Source REF	Term Accession Number	Factor Value[cell_line]	Term Source REF	Term Accession Number	Factor Value[repeat]	Protocol REF	Sample Name
+cell culture	KKKK123	Vehicle			0.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	1.0	Prepare test concentrations	VC1-plate1
+cell culture		Solvent			0.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	1.0	Prepare test concentrations	VC2-plate1
+cell culture		paracetamol	CHEBI	CHEBI:46195	2.5	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	1.0	Prepare test concentrations	C1-plate1
+cell culture		paracetamol	CHEBI	CHEBI:46195	5.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	1.0	Prepare test concentrations	C2-plate1
+cell culture		paracetamol	CHEBI	CHEBI:46195	12.5	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	1.0	Prepare test concentrations	C3-plate1
+cell culture		paracetamol	CHEBI	CHEBI:46195	25.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	1.0	Prepare test concentrations	C4-plate1
+cell culture		paracetamol	CHEBI	CHEBI:46195	50.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	1.0	Prepare test concentrations	C5-plate1
+cell culture		paracetamol	CHEBI	CHEBI:46195	100.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	1.0	Prepare test concentrations	C6-plate1
+cell culture		paracetamol	CHEBI	CHEBI:46195	200.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	1.0	Prepare test concentrations	C7-plate1
+cell culture		paracetamol	CHEBI	CHEBI:46195	250.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	1.0	Prepare test concentrations	C8-plate1
+cell culture		Vehicle			0.0	mg/L	UO	273.0	blank			1.0	Prepare test concentrations	VCb-plate1
+cell culture		paracetamol	CHEBI	CHEBI:46195	2.5	mg/L	UO	273.0	blank			1.0	Prepare test concentrations	C1b-plate1
+cell culture		paracetamol	CHEBI	CHEBI:46195	5.0	mg/L	UO	273.0	blank			1.0	Prepare test concentrations	C2b-plate1
+cell culture		paracetamol	CHEBI	CHEBI:46195	12.5	mg/L	UO	273.0	blank			1.0	Prepare test concentrations	C3b-plate1
+cell culture		paracetamol	CHEBI	CHEBI:46195	25.0	mg/L	UO	273.0	blank			1.0	Prepare test concentrations	C4b-plate1
+cell culture		paracetamol	CHEBI	CHEBI:46195	50.0	mg/L	UO	273.0	blank			1.0	Prepare test concentrations	C5b-plate1
+cell culture		paracetamol	CHEBI	CHEBI:46195	100.0	mg/L	UO	273.0	blank			1.0	Prepare test concentrations	C6b-plate1
+cell culture		paracetamol	CHEBI	CHEBI:46195	200.0	mg/L	UO	273.0	blank			1.0	Prepare test concentrations	C7b-plate1
+cell culture		paracetamol	CHEBI	CHEBI:46195	250.0	mg/L	UO	273.0	blank			1.0	Prepare test concentrations	C8b-plate1
+cell culture		Vehicle			0.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	2.0	Prepare test concentrations	VC1-plate2
+cell culture		Solvent			0.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	2.0	Prepare test concentrations	VC2-plate2
+cell culture		paracetamol	CHEBI	CHEBI:46195	2.5	mg/l	UO	273.0	BTO	BTO	218.0	2.0	Prepare test concentrations	C1-plate2
+cell culture		paracetamol	CHEBI	CHEBI:46195	5.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	2.0	Prepare test concentrations	C2-plate2
+cell culture		paracetamol	CHEBI	CHEBI:46195	12.5	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	2.0	Prepare test concentrations	C3-plate2
+cell culture		paracetamol	CHEBI	CHEBI:46195	25.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	2.0	Prepare test concentrations	C4-plate2
+cell culture		paracetamol	CHEBI	CHEBI:46195	50.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	2.0	Prepare test concentrations	C5-plate2
+cell culture		paracetamol	CHEBI	CHEBI:46195	100.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	2.0	Prepare test concentrations	C6-plate2
+cell culture		paracetamol	CHEBI	CHEBI:46195	200.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	2.0	Prepare test concentrations	C7-plate2
+cell culture		paracetamol	CHEBI	CHEBI:46195	250.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	2.0	Prepare test concentrations	C8-plate2
+cell culture		Vehicle			0.0	mg/L	UO	273.0	blank			2.0	Prepare test concentrations	VCb-plate2
+cell culture		paracetamol	CHEBI	CHEBI:46195	2.5	mg/L	UO	273.0	blank			2.0	Prepare test concentrations	C1b-plate2
+cell culture		paracetamol	CHEBI	CHEBI:46195	5.0	mg/L	UO	273.0	blank			2.0	Prepare test concentrations	C2b-plate2
+cell culture		paracetamol	CHEBI	CHEBI:46195	12.5	mg/L	UO	273.0	blank			2.0	Prepare test concentrations	C3b-plate2
+cell culture		paracetamol	CHEBI	CHEBI:46195	25.0	mg/L	UO	273.0	blank			2.0	Prepare test concentrations	C4b-plate2
+cell culture		paracetamol	CHEBI	CHEBI:46195	50.0	mg/L	UO	273.0	blank			2.0	Prepare test concentrations	C5b-plate2
+cell culture		paracetamol	CHEBI	CHEBI:46195	100.0	mg/L	UO	273.0	blank			2.0	Prepare test concentrations	C6b-plate2
+cell culture		paracetamol	CHEBI	CHEBI:46195	200.0	mg/L	UO	273.0	blank			2.0	Prepare test concentrations	C7b-plate2
+cell culture		paracetamol	CHEBI	CHEBI:46195	250.0	mg/L	UO	273.0	blank			2.0	Prepare test concentrations	C8b-plate2
+cell culture		Vehicle			0.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	3.0	Prepare test concentrations	VC1-plate3
+cell culture		Solvent			0.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	3.0	Prepare test concentrations	VC2-plate3
+cell culture		paracetamol	CHEBI	CHEBI:46195	2.5	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	3.0	Prepare test concentrations	C1-plate3
+cell culture		paracetamol	CHEBI	CHEBI:46195	5.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	3.0	Prepare test concentrations	C2-plate3
+cell culture		paracetamol	CHEBI	CHEBI:46195	12.5	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	3.0	Prepare test concentrations	C3-plate3
+cell culture		paracetamol	CHEBI	CHEBI:46195	25.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	3.0	Prepare test concentrations	C4-plate3
+cell culture		paracetamol	CHEBI	CHEBI:46195	50.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	3.0	Prepare test concentrations	C5-plate3
+cell culture		paracetamol	CHEBI	CHEBI:46195	100.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	3.0	Prepare test concentrations	C6-plate3
+cell culture		paracetamol	CHEBI	CHEBI:46195	200.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	3.0	Prepare test concentrations	C7-plate3
+cell culture		paracetamol	CHEBI	CHEBI:46195	250.0	mg/L	UO	273.0	BALB/3T3 cell	BTO	218.0	3.0	Prepare test concentrations	C8-plate3
+cell culture		Vehicle			0.0	mg/L	UO	273.0	blank			3.0	Prepare test concentrations	VCb-plate3
+cell culture		paracetamol	CHEBI	CHEBI:46195	2.5	mg/L	UO	273.0	blank			3.0	Prepare test concentrations	C1b-plate3
+cell culture		paracetamol	CHEBI	CHEBI:46195	5.0	mg/L	UO	273.0	blank			3.0	Prepare test concentrations	C2b-plate3
+cell culture		paracetamol	CHEBI	CHEBI:46195	12.5	mg/L	UO	273.0	blank			3.0	Prepare test concentrations	C3b-plate3
+cell culture		paracetamol	CHEBI	CHEBI:46195	25.0	mg/L	UO	273.0	blank			3.0	Prepare test concentrations	C4b-plate3
+cell culture		paracetamol	CHEBI	CHEBI:46195	50.0	mg/L	UO	273.0	blank			3.0	Prepare test concentrations	C5b-plate3
+cell culture		paracetamol	CHEBI	CHEBI:46195	100.0	mg/L	UO	273.0	blank			3.0	Prepare test concentrations	C6b-plate3
+cell culture		paracetamol	CHEBI	CHEBI:46195	200.0	mg/L	UO	273.0	blank			3.0	Prepare test concentrations	C7b-plate3
+cell culture		paracetamol	CHEBI	CHEBI:46195	250.0	mg/L	UO	273.0	blank			3.0	Prepare test concentrations	C8b-plate3
diff --git a/test/data/toxbank-investigation/valid/BII-I-1.n3 b/test/data/toxbank-investigation/valid/BII-I-1.n3
new file mode 100644
index 0000000..6c6fb4a
--- /dev/null
+++ b/test/data/toxbank-investigation/valid/BII-I-1.n3
@@ -0,0 +1,19648 @@
+@prefix :        <http://onto.toxbank.net/isa/TEST/> .
+@prefix dc:      <http://purl.org/dc/elements/1.1/> .
+@prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#> .
+@prefix isa:     <http://onto.toxbank.net/isa/> .
+@prefix owl:     <http://www.w3.org/2002/07/owl#> .
+@prefix xsd:     <http://www.w3.org/2001/XMLSchema#> .
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diff --git a/test/data/toxbank-investigation/valid/BII-I-1.rdf b/test/data/toxbank-investigation/valid/BII-I-1.rdf
new file mode 100644
index 0000000..6c6fb4a
--- /dev/null
+++ b/test/data/toxbank-investigation/valid/BII-I-1.rdf
@@ -0,0 +1,19648 @@
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+:MN1952
+      a       isa:MaterialProcessing ;
+      isa:hasAccessionID "BII-S-1:proc:s_BII-S-1.0.2.134" ;
+      isa:hasInputNode :MN333 ;
+      isa:hasOutputNode :MN323 ;
+      isa:hasProtocolApplication
+              :PA3461 ;
+      isa:hasStudy :S17 .
+
+:DN429
+      a       isa:DataNode ;
+      isa:hasAccessionID "BII-S-1:proc:a_transcriptome.7.8.9:out:0" ;
+      isa:hasData :D2617 ;
+      isa:hasStudy :S17 .
+
+:MN513
+      a       isa:MaterialNode ;
+      isa:hasAccessionID "BII-S-1:proc:s_BII-S-1.0.2.139:out:0" ;
+      isa:hasMaterial :M2894 ;
+      isa:hasStudy :S17 .
+
+:MN666
+      a       isa:MaterialNode ;
+      isa:hasAccessionID "BII-S-1:proc:a_metabolome.2.3.46:out:0" ;
+      isa:hasMaterial :M3424 ;
+      isa:hasStudy :S17 .
+
+:M2841
+      a       isa:Material ;
+      isa:hasAccessionID "BII-S-1:labelled_extract:a_metabolome.S-0.2-aliquot8" .
+
+:MN2031
+      a       isa:MaterialProcessing ;
+      isa:hasAccessionID "BII-S-1:proc:a_metabolome.3.4.80" ;
+      isa:hasInputNode :MN727 ;
+      isa:hasOutputNode :MN1103 ;
+      isa:hasStudy :S17 .
+
+:DN748
+      a       isa:DataNode ;
+      isa:hasAccessionID "BII-S-1:proc:a_metabolome.4.5.4:out:0" ;
+      isa:hasData :D3067 ;
+      isa:hasStudy :S17 .
+
+:PA3530
+      a       isa:MaterialProcessing ;
+      isa:hasProtocol :P_1135 .
+
+:D2973
+      a       isa:Data ;
+      isa:hasAccessionID "BII-S-1:ms_spec_raw_data:a_metabolome.JIC106_GlucoseO2_0.20_External_1_1.txt" .
+
+isa:Annotatable
+      rdfs:subClassOf isa:Identifiable .
+
+:MN1950
+      a       isa:MaterialProcessing ;
+      isa:hasAccessionID "BII-S-1:proc:a_metabolome.3.4.56" ;
+      isa:hasInputNode :MN925 ;
+      isa:hasOutputNode :MN324 ;
+      isa:hasStudy :S17 .
+
+:D2661
+      a       isa:Data ;
+      isa:hasAccessionID "BII-S-1:ms_spec_derived_data:a_proteome.datatransformation1" .
+
+:MN928
+      a       isa:MaterialNode ;
+      isa:hasAccessionID "BII-S-1:proc:a_metabolome.0.2.82:out:0" ;
+      isa:hasMaterial :M2773 ;
+      isa:hasStudy :S17 .
+
+:M2294
+      a       isa:Material ;
+      isa:hasAccessionID "BII-S-1:labelled_extract:a_transcriptome.S-0.1-aliquot1" .
+
+:MN663
+      a       isa:MaterialNode ;
+      isa:hasAccessionID "BII-S-1:proc:a_metabolome.0.2.45:out:0" ;
+      isa:hasMaterial :M2335 ;
+      isa:hasStudy :S17 .
+
+:MN510
+      a       isa:MaterialNode ;
+      isa:hasAccessionID "BII-S-1:proc:s_BII-S-1.0.2.123:out:0" ;
+      isa:hasMaterial :M2500 ;
+      isa:hasStudy :S17 .
+
+:DN426
+      a       isa:DataNode ;
+      isa:hasAccessionID "BII-S-1:proc:a_metabolome.4.5.103:out:0" ;
+      isa:hasData :D3453 ;
+      isa:hasStudy :S17 .
+
+:MN1222
+      a       isa:MaterialProcessing ;
+      isa:hasAccessionID "BII-S-1:proc:a_transcriptome.2.4.20" ;
+      isa:hasInputNode :MN691 ;
+      isa:hasOutputNode :MN701 ;
+      isa:hasProtocolApplication
+              :PA2472 ;
+      isa:hasStudy :S17 .
+
+:PA2729
+      a       isa:MaterialProcessing ;
+      isa:hasProtocol :P_1133 .
+
+:MN1091
+      a       isa:MaterialNode ;
+      isa:hasAccessionID "BII-S-1:proc:a_metabolome.0.2.93:out:0" ;
+      isa:hasMaterial :M2814 ;
+      isa:hasStudy :S17 .
+
+:PA3531
+      a       isa:MaterialProcessing ;
+      isa:hasProtocol :P_1137 .
+
+:MN927
+      a       isa:MaterialNode ;
+      isa:hasAccessionID "BII-S-1:proc:s_BII-S-1.0.2.45:out:0" ;
+      isa:hasMaterial :M3186 ;
+      isa:hasStudy :S17 .
+
+:MN664
+      a       isa:MaterialNode ;
+      isa:hasAccessionID "BII-S-1:proc:s_BII-S-1.0.2.11:out:0" ;
+      isa:hasMaterial :M3156 ;
+      isa:hasStudy :S17 .
+
+:MN511
+      a       isa:MaterialNode ;
+      isa:hasAccessionID "BII-S-1:proc:a_metabolome.0.2.72:out:0" ;
+      isa:hasMaterial :M2748 ;
+      isa:hasStudy :S17 .
+
+:MN926
+      a       isa:MaterialNode ;
+      isa:hasAccessionID "BII-S-2:proc:a_microarray.4.6.12:out:0" ;
+      isa:hasMaterial :M2424 ;
+      isa:hasStudy :S16 .
+
+:DN427
+      a       isa:DataNode ;
+      isa:hasAccessionID "BII-S-1:proc:a_metabolome.4.5.84:out:0" ;
+      isa:hasData :D2931 ;
+      isa:hasStudy :S17 .
+
+:M3223
+      a       isa:Material ;
+      isa:hasAccessionID "BII-S-1:sample:N-0.2-aliquot3" .
+
+:MN1223
+      a       isa:MaterialProcessing ;
+      isa:hasAccessionID "BII-S-1:proc:a_transcriptome.2.4.29" ;
+      isa:hasInputNode :MN404 ;
+      isa:hasOutputNode :MN864 ;
+      isa:hasProtocolApplication
+              :PA2475 ;
+      isa:hasStudy :S17 .
+
+:M3449
+      a       isa:Material ;
+      isa:hasAccessionID "BII-S-1:labelled_extract:a_metabolome.C-0.1-aliquot8" .
+
+:MN860
+      a       isa:MaterialNode ;
+      isa:hasAccessionID "BII-S-1:proc:s_BII-S-1.0.2.71:out:0" ;
+      isa:hasMaterial :M2497 ;
+      isa:hasStudy :S17 .
+
+:DPN1976
+      a       isa:DataProcessing ;
+      isa:hasAccessionID "BII-S-1:proc:a_proteome.6.7.9" ;
+      isa:hasInputNode :DN260 ;
+      isa:hasOutputNode :DN487 ;
+      isa:hasStudy :S17 .
+
+:MN712
+      a       isa:MaterialNode ;
+      isa:hasAccessionID "BII-S-1:proc:a_metabolome.2.3.89:out:0" ;
+      isa:hasMaterial :M3521 ;
+      isa:hasStudy :S17 .
+
+:MN1090
+      a       isa:MaterialNode ;
+      isa:hasAccessionID "BII-S-1:proc:s_BII-S-1.0.2.41:out:0" ;
+      isa:hasMaterial :M2322 ;
+      isa:hasStudy :S17 .
+
diff --git a/test/data/toxbank-investigation/valid/BII-I-1.zip b/test/data/toxbank-investigation/valid/BII-I-1.zip
new file mode 100644
index 0000000..fa56e5a
--- /dev/null
+++ b/test/data/toxbank-investigation/valid/BII-I-1.zip
diff --git a/test/data/toxbank-investigation/valid/isa-tab-renamed.zip b/test/data/toxbank-investigation/valid/isa-tab-renamed.zip
new file mode 100644
index 0000000..b8130a8
--- /dev/null
+++ b/test/data/toxbank-investigation/valid/isa-tab-renamed.zip
diff --git a/test/data/toxbank-investigation/valid/isa_TB_BII.xls b/test/data/toxbank-investigation/valid/isa_TB_BII.xls
new file mode 100644
index 0000000..bb4801b
--- /dev/null
+++ b/test/data/toxbank-investigation/valid/isa_TB_BII.xls
diff --git a/test/dataset.rb b/test/dataset.rb
new file mode 100644
index 0000000..44451a2
--- /dev/null
+++ b/test/dataset.rb
@@ -0,0 +1,92 @@
+require 'test/unit'
+require File.join(File.expand_path(File.dirname(__FILE__)),"setup.rb")
+DATASET = "http://ot-dev.in-silico.ch/dataset"
+DATA_DIR = File.join(File.dirname(__FILE__),"data")
+# TODO: add subjectids
+
+
+class DatasetTest < Test::Unit::TestCase
+
+  def test_all
+    datasets = OpenTox::Dataset.all DATASET
+    assert_equal OpenTox::Dataset, datasets.first.class
+  end
+
+  def test_create_empty
+    d = OpenTox::Dataset.create DATASET
+    assert_equal OpenTox::Dataset, d.class
+    assert_match /#{DATASET}/, d.uri.to_s
+    d.delete
+  end
+
+  def test_create_from_file
+    d = OpenTox::Dataset.from_file DATASET, File.join(DATA_DIR,"EPAFHM.mini.csv")
+    assert_equal OpenTox::Dataset, d.class
+    assert_equal d.uri, d[RDF::XSD.anyURI]
+    assert_equal "EPAFHM.mini",  d.metadata[RDF::URI("http://purl.org/dc/elements/1.1/title")].first.to_s # DC.title is http://purl.org/dc/terms/title
+    assert_equal "EPAFHM.mini",  d[RDF::URI("http://purl.org/dc/elements/1.1/title")]
+    d.delete
+    assert_raise OpenTox::NotFoundError do
+      d.get
+    end
+  end
+
+  def test_from_yaml
+    @dataset = OpenTox::Dataset.from_file DATASET, File.join(DATA_DIR,"hamster_carcinogenicity.yaml")
+    assert_equal OpenTox::Dataset, @dataset.class
+    assert_equal "hamster_carcinogenicity", @dataset[RDF::URI("http://purl.org/dc/elements/1.1/title")]
+    hamster_carc?
+    @dataset.delete
+  end
+
+=begin
+# TODO: fix (mime type??0 and add Egons example
+  def test_sdf_with_multiple_features
+    @dataset = OpenTox::Dataset.from_file DATASET, "#{DATA_DIR}/CPDBAS_v5c_1547_29Apr2008part.sdf"
+    assert_equal OpenTox::Dataset, @dataset.class
+    puts @dataset.features.size
+    puts @dataset.compounds.size
+    @dataset.delete
+  end
+=end
+
+  def test_multicolumn_csv
+    @dataset = OpenTox::Dataset.from_file DATASET, "#{DATA_DIR}/multicolumn.csv"
+    assert_equal 5, @dataset.features.size
+    assert_equal 4, @dataset.compounds.size
+    @dataset.delete
+  end
+
+  def test_from_csv
+    @dataset = OpenTox::Dataset.from_file DATASET, "#{DATA_DIR}/hamster_carcinogenicity.csv"
+    assert_equal OpenTox::Dataset, @dataset.class
+    hamster_carc?
+    @dataset.delete
+  end
+
+=begin
+  def test_save
+    d = OpenTox::Dataset.create DATASET
+    d.metadata
+    d.metadata[RDF::DC.title] = "test"
+    d.save
+    # TODO: save does not work with datasets
+    #puts d.response.code.inspect
+    #assert_equal "test", d.metadata[RDF::DC.title] # should reload metadata
+    d.delete
+  end
+=end
+=begin
+=end
+
+
+  def hamster_carc?
+    assert_kind_of OpenTox::Dataset, @dataset
+    #require 'yaml'
+    #puts @dataset.data_entries.to_yaml
+    assert_equal 85, @dataset.data_entries.size
+    assert_equal 85, @dataset.compounds.size
+    assert_equal 1, @dataset.features.size
+    assert_equal @dataset.uri, @dataset[RDF::XSD.anyURI]
+  end
+end
diff --git a/test/error.rb b/test/error.rb
new file mode 100644
index 0000000..eaf98a1
--- /dev/null
+++ b/test/error.rb
@@ -0,0 +1,34 @@
+require 'test/unit'
+require File.join(File.expand_path(File.dirname(__FILE__)),"setup.rb")
+
+class ErrorTest < Test::Unit::TestCase
+
+  def test_bad_request
+    object = OpenTox::Feature.new "http://this-is-a/fantasy/url"
+    assert_raise OpenTox::NotFoundError do
+      response = object.get
+    end
+  end
+
+  def test_error_methods
+    assert_raise OpenTox::NotFoundError do
+      not_found_error "This is a test"
+    end
+  end
+
+  def test_exception
+    assert_raise Exception do
+      raise Exception.new "Basic Exception"
+    end
+  end
+
+  def test_backtick
+    assert_raise OpenTox::InternalServerError do
+      `this call will not work`
+    end
+    assert_raise OpenTox::InternalServerError do
+      `ls inexisting_directory`
+    end
+  end
+
+end
diff --git a/test/feature.rb b/test/feature.rb
new file mode 100644
index 0000000..f6ce128
--- /dev/null
+++ b/test/feature.rb
@@ -0,0 +1,35 @@
+require 'test/unit'
+require File.join(File.expand_path(File.dirname(__FILE__)),"setup.rb")
+
+class FeatureTest < Test::Unit::TestCase
+
+  def setup
+    @features = [
+      #@@classification_training_dataset.features.keys.first,
+      "http://apps.ideaconsult.net:8080/ambit2/feature/35796",
+      #File.join(OpenTox::Model::Lazar.all.last,"predicted","value")
+
+    ]
+  end
+
+  def test_feature
+    @features.each do |uri|
+      f = OpenTox::Feature.new(uri)
+      assert_equal RDF::OT1.TUM_CDK_nAtom, f[RDF::OWL.sameAs]
+      assert_equal RDF::OT1.TUM_CDK_nAtom, f.metadata[RDF::OWL.sameAs].first.to_s
+      assert_equal [RDF::OT1.Feature,RDF::OT1.NumericFeature].sort, f[RDF.type].sort
+    end
+  end
+
+=begin
+  def test_owl
+    #@features.each do |uri|
+      validate_owl @features.first, @@subjectid unless CONFIG[:services]["opentox-dataset"].match(/localhost/)
+      validate_owl @features.last, @@subjectid unless CONFIG[:services]["opentox-dataset"].match(/localhost/)
+      # Ambit does not validate
+    #end
+  end
+=end
+
+
+end
diff --git a/test/policy.rb b/test/policy.rb
new file mode 100644
index 0000000..c69175d
--- /dev/null
+++ b/test/policy.rb
@@ -0,0 +1,121 @@
+require 'test/unit'
+require File.join(File.expand_path(File.dirname(__FILE__)),"setup.rb")
+
+TEST_URI    = "http://only_a_test/test/" + rand(1000000).to_s
+USER_TYPE   = "LDAPUsers"
+USER_VALUE  = "uid=guest,ou=people,dc=opentox,dc=org"
+USER_GROUP  = "member"
+GROUP_TYPE  = "LDAPGroups"
+GROUP_VALUE = "cn=member,ou=groups,dc=opentox,dc=org"
+POLICY_NAME = "test_policy_#{rand(100000)}"
+RULE_NAME = "test_rule_#{rand(100000)}"
+SUBJECT_NAME = "test_subject_#{rand(100000)}"
+
+AA ||= "https://opensso.in-silico.ch"
+AA_USER = "guest"
+AA_PASS = "guest"
+
+@@subjectid = OpenTox::Authorization.authenticate(AA_USER,AA_PASS)
+
+class PolicyTest < Test::Unit::TestCase
+
+  def test_01_class
+    policies = OpenTox::Policies.new()
+    assert_equal(policies.class, OpenTox::Policies)
+    assert_kind_of Array, policies.names
+    assert_kind_of Array, policies.uris
+    assert_kind_of Array, policies.names
+  end
+
+  def test_02_subclasses
+    policies = OpenTox::Policies.new()
+    policies.new_policy(POLICY_NAME)
+    assert_equal(policies.names[0], POLICY_NAME)
+    assert_equal(policies.policies[policies.names[0]].class, OpenTox::Policy)
+    policy = policies.policies[policies.names[0]]
+    policy.rule.name = RULE_NAME
+    policy.uri = TEST_URI
+    assert_equal(policy.rule.class, OpenTox::Policy::Rule)
+    assert_equal(policy.rule.name, RULE_NAME)
+    assert_equal(policy.rule.uri, TEST_URI)
+    assert_equal(policy.uri, TEST_URI)
+    policy.subject.name = SUBJECT_NAME
+    policy.type = USER_TYPE
+    policy.value = USER_VALUE
+    assert_equal(policy.subject.class, OpenTox::Policy::Subject)
+    assert_equal(policy.subject.name, SUBJECT_NAME)
+    assert_equal(policy.subject.type, USER_TYPE)
+    assert_equal(policy.type, USER_TYPE)
+    assert_equal(policy.subject.value, USER_VALUE)
+    assert_equal(policy.value, USER_VALUE)
+  end
+
+  def test_03_read_readwrite
+    policies = OpenTox::Policies.new()
+    policies.new_policy(POLICY_NAME)
+    policy = policies.policies[policies.names[0]]
+    policy.rule.name = RULE_NAME
+    policy.uri = TEST_URI
+    policy.rule.get = "allow"
+    assert policy.rule.read
+    assert !policy.rule.readwrite
+    policy.rule.post = "allow"
+    policy.rule.put = "allow"
+    assert !policy.rule.read
+    assert policy.rule.readwrite
+  end
+
+  def test_04_group_user
+    policies = OpenTox::Policies.new()
+    policies.load_default_policy(AA_USER, TEST_URI, "member")
+    assert_equal "member", policies.policies["policy_group"].group
+    assert_equal AA_USER, policies.policies["policy_user"].user
+  end
+
+  def test_05_DN
+    policies = OpenTox::Policies.new()
+    policies.new_policy(POLICY_NAME)
+    policy = policies.policies[policies.names[0]]
+    policy.set_ot_user(AA_USER)
+    assert_equal USER_VALUE, policy.value
+    assert_equal USER_TYPE, policy.type
+    policy.set_ot_group(USER_GROUP)
+    assert_equal GROUP_VALUE, policy.value
+    assert_equal GROUP_TYPE, policy.type
+  end
+
+=begin
+  def test_06_load_xml_and_check_defaults
+    policies = OpenTox::Policies.new()
+    xml = File.read(File.join(File.dirname(__FILE__), "../lib/templates/default_policy.xml"))
+    policies.load_xml(xml)
+    # check user policy
+    policy = policies.policies["policy_user"]
+    assert policy.name == "policy_user"
+    assert policy.rule.name == "rule_user"
+    assert policy.rule.uri == "uri"
+    assert policy.rule.get == "allow"
+    assert policy.rule.post == "allow"
+    assert policy.rule.delete == "allow"
+    assert policy.rule.put == "allow"
+    assert policy.subject_group == "subjects_user"
+    assert policy.subject.name == "subject_user"
+    assert policy.subject.type == USER_TYPE
+    assert policy.subject.value == USER_VALUE
+    # check group policy
+    policy = policies.policies["policy_group"]
+    assert policy.name == "policy_group"
+    assert policy.rule.name == "rule_group"
+    assert policy.rule.uri == "uri"
+    assert policy.rule.get == "allow"
+    assert !policy.rule.post
+    assert !policy.rule.delete
+    assert !policy.rule.put
+    assert policy.subject_group == "subjects_group"
+    assert policy.subject.name == "subject_group"
+    assert policy.subject.type == GROUP_TYPE
+    assert policy.subject.value == GROUP_VALUE
+  end
+=end
+
+end
diff --git a/test/setup.rb b/test/setup.rb
new file mode 100644
index 0000000..c63a17c
--- /dev/null
+++ b/test/setup.rb
@@ -0,0 +1,11 @@
+require 'test/unit'
+require 'bundler'
+Bundler.require
+require 'opentox-client'
+require File.join(ENV["HOME"],".opentox","config","test.rb")
+
+if defined? $aa
+  @@subjectid = OpenTox::Authorization.authenticate($aa[:user], $aa[:password])
+else
+  @@subjectid = ""
+end
diff --git a/test/store_query.rb b/test/store_query.rb
new file mode 100644
index 0000000..db33352
--- /dev/null
+++ b/test/store_query.rb
@@ -0,0 +1,77 @@
+require File.join(File.expand_path(File.dirname(__FILE__)),"setup.rb")
+
+class UploadTest < Test::Unit::TestCase
+
+  def setup
+  end
+  
+  def teardown
+  end
+  
+  def test_01_basic_response
+    response = `curl -i -k --user #{$four_store[:user]}:#{$four_store[:password]} '#{$four_store[:uri]}/status/'`.chomp
+    assert_match /200/, response
+    response = `curl -i -k -u guest:guest '#{$four_store[:uri]}/status/'`.chomp
+    assert_match /401/, response
+  end
+  
+  def test_02_add_data
+    # upload invalid data
+    response = `curl -0 -i -k -u #{$four_store[:user]}:#{$four_store[:password]} -T '#{File.join File.dirname(__FILE__),"data/invalid/BII-invalid.n3"}' '#{$four_store[:uri]}/data/?graph=#{$four_store[:uri]}/data/#{$four_store[:user]}/BII-I-1.n3'`.chomp
+    assert_match /400/, response
+    # upload valid data
+    response = `curl -0 -i -k -u #{$four_store[:user]}:#{$four_store[:password]} -T '#{File.join File.dirname(__FILE__),"data/valid/BII-I-1.n3"}' '#{$four_store[:uri]}/data/?graph=#{$four_store[:uri]}/data/#{$four_store[:user]}/BII-I-1.n3'`.chomp
+    assert_match /201/, response
+  end
+  
+  def test_03_query_all
+    response = `curl -i -k -u #{$four_store[:user]}:#{$four_store[:password]} '#{$four_store[:uri]}/sparql/'`.chomp
+    assert_match /500/, response
+    response = `curl -i -k -u #{$four_store[:user]}:#{$four_store[:password]} -H 'Accept:application/sparql-results+xml' -d "query=CONSTRUCT { ?s ?p ?o } WHERE {?s ?p ?o} LIMIT 10" '#{$four_store[:uri]}/sparql/'`.chomp
+    assert_match /200/, response
+    assert_match /rdf\:RDF/, response
+    assert_match /rdf\:Description/, response
+    assert_match /ns0\:hasMember/, response
+  end
+  
+  def test_04_query_sparqle
+    response = `curl -i -k -u #{$four_store[:user]}:#{$four_store[:password]} '#{$four_store[:uri]}/sparql/'`.chomp
+    assert_match /500/, response
+    response = `curl -i -k -u #{$four_store[:user]}:#{$four_store[:password]} -H 'Accept:application/sparql-results+xml' -d "query=CONSTRUCT { ?s ?p ?o } FROM <#{$four_store[:uri]}/data/#{$four_store[:user]}/BII-I-1.n3> WHERE {?s ?p ?o} LIMIT 10" '#{$four_store[:uri]}/sparql/'`.chomp
+    assert_match /200/, response
+    assert_match /rdf\:RDF/, response
+    assert_match /rdf\:Description/, response
+    #assert_match /ns0\:hasMember/, response
+  end
+  
+  def test_05_delete_data
+    #response = `curl -i -k -u #{FOUR_STORE_USER}:#{FOUR_STORE_PASS} -X DELETE '#{FOUR_STORE}/data/?graph=#{FOUR_STORE}/data/#{FOUR_STORE_USER}/BII-I-1.n3'`.chomp
+    response = `curl -i -k -u #{$four_store[:user]}:#{$four_store[:password]} -X DELETE '#{$four_store[:uri]}/data/?graph=#{$four_store[:uri]}/data/#{$four_store[:user]}/BII-I-1.n3'`.chomp
+    assert_match /200/, response
+  end
+=begin  
+  def test_06_simultaneous_uploads 
+    threads = []
+    5.times do |t|
+      threads << Thread.new(t) do |up|
+        #puts "Start Time >> " << (Time.now).to_s
+        response = `curl -0 -i -k -u #{$four_store[:user]}:#{$four_store[:password]} -T '#{File.join File.dirname(__FILE__),"data/valid/BII-I-1.n3"}' '#{$four_store[:uri]}/data/?graph=#{$four_store[:user]}/test#{t}.n3'`.chomp
+        assert_match /201/, response
+      end
+    end
+    threads.each {|aThread| aThread.join}
+  end
+  
+  def test_07_delete_simultaneous 
+    threads = []
+    5.times do |t|
+      threads << Thread.new(t) do |up|
+        #puts "Start Time >> " << (Time.now).to_s
+        response = `curl -i -k -u #{$four_store[:user]}:#{$four_store[:password]} -X DELETE '#{$four_store[:uri]}/data/#{$four_store[:user]}/test#{t}.n3'`.chomp
+        assert_match /200/, response
+      end
+    end
+    threads.each {|aThread| aThread.join}
+  end
+=end
+end
diff --git a/test/task.rb b/test/task.rb
new file mode 100644
index 0000000..860f425
--- /dev/null
+++ b/test/task.rb
@@ -0,0 +1,84 @@
+require 'test/unit'
+require File.join(File.expand_path(File.dirname(__FILE__)),"setup.rb")
+#require "./validate-owl.rb"
+
+TASK_SERVICE_URI = "http://ot-dev.in-silico.ch/task" 
+#TASK_SERVICE_URI = "http://ot-test.in-silico.ch/task" 
+#TASK_SERVICE_URI = "https://ambit.uni-plovdiv.bg:8443/ambit2/task" #not compatible
+
+class TaskTest < Test::Unit::TestCase
+
+
+=begin
+=end
+  def test_all
+    all = OpenTox::Task.all(TASK_SERVICE_URI)
+    assert_equal Array, all.class
+    t = all.last
+    assert_equal OpenTox::Task, t.class
+    assert_equal RDF::OT1.Task, t[RDF.type]
+  end
+
+  def test_create_and_complete
+    task = OpenTox::Task.create TASK_SERVICE_URI, :description => "test" do
+      sleep 1
+      TASK_SERVICE_URI
+    end
+    assert task.running?
+    assert_equal "Running", task.hasStatus
+    task.wait
+    assert task.completed?
+    assert_equal "Completed", task.hasStatus
+    assert_equal TASK_SERVICE_URI, task.resultURI
+  end
+
+
+  def test_create_and_cancel
+    task = OpenTox::Task.create TASK_SERVICE_URI do
+      sleep 2
+      TASK_SERVICE_URI
+    end
+    assert task.running?
+    task.cancel
+    assert task.cancelled?
+  end
+
+  def test_create_and_fail
+    task = OpenTox::Task.create TASK_SERVICE_URI, :description => "test failure", :creator => "http://test.org/fake_creator" do
+      sleep 1
+      raise "A runtime error occured"
+    end
+    assert task.running?
+    assert_equal "Running", task.hasStatus
+    task.wait
+    assert task.error?
+    assert_equal "Error", task.hasStatus
+  end
+
+  def test_create_and_fail_with_opentox_error
+    task = OpenTox::Task.create TASK_SERVICE_URI, :description => "test failure", :creator => "http://test.org/fake_creator" do
+      sleep 1
+      raise OpenTox::Error.new 500, "An OpenTox::Error occured"
+    end
+    assert task.running?
+    assert_equal "Running", task.hasStatus
+    task.wait
+    assert task.error?
+    assert_equal "Error", task.hasStatus
+  end
+
+  def test_wrong_result_uri
+    task = OpenTox::Task.create TASK_SERVICE_URI, :description => "test wrong result uri", :creator => "http://test.org/fake_creator" do
+      sleep 1
+      "Asasadasd"
+    end
+    assert task.running?
+    assert_equal "Running", task.hasStatus
+    task.wait
+    assert task.error?
+    assert_equal "Error", task.hasStatus
+  end
+=begin
+=end
+
+end
diff --git a/test/tmp.csv b/test/tmp.csv
new file mode 100644
index 0000000..2fa9a1c
--- /dev/null
+++ b/test/tmp.csv
@@ -0,0 +1,5 @@
+SMILES, Hamster Carcinogenicity, numeric feature, classification, mixed, string
+c1ccccc1NN                                   , 1, 1, true , true , "test"
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O         , 1, 2, false, 7.5  , "test"
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1, 1, 3, true , 5    , "test"
+C1(N=CNN=1)N                                 , 0, 4, false, false, "test"
diff --git a/test/upload.rb b/test/upload.rb
new file mode 100644
index 0000000..95c9e6b
--- /dev/null
+++ b/test/upload.rb
@@ -0,0 +1,135 @@
+require File.join(File.expand_path(File.dirname(__FILE__)),"setup.rb")
+
+#TODO: check 4store entries/errors
+
+class UploadTest < Test::Unit::TestCase
+
+  def setup
+    @tmpdir = File.join(File.dirname(__FILE__),"tmp")
+    FileUtils.mkdir_p @tmpdir
+    FileUtils.rm_r Dir[File.join @tmpdir, '*']
+  end
+
+  def test_01_get_all
+    response = `curl -k -i #{$toxbank_investigation[:uri]}`
+    assert_match /200/, response
+  end
+
+  def test_02_get_inexisting
+    response = `curl -k -H "Accept:text/uri-list" -i -H "subjectid:#{@@subjectid}" #{$toxbank_investigation[:uri]}/foo`.chomp
+    assert_match /404/, response
+  end
+
+  def test_03_valid_zip_upload
+    # upload
+    #["isa-tab-renamed.zip"].each do |f|
+    ["BII-I-1.zip","isa-tab-renamed.zip"].each do |f|
+      file = File.join File.dirname(__FILE__), "data/toxbank-investigation/valid", f
+      response = `curl -k -X POST -i -F file="@#{file};type=application/zip" -H "subjectid:#{@@subjectid}" #{$toxbank_investigation[:uri]}`.chomp
+      assert_match /202/, response
+      uri = response.split("\n")[-1]
+      t = OpenTox::Task.new(uri)
+      puts uri
+      assert t.running?
+      assert_match t.hasStatus, "Running"
+      t.wait
+      assert t.completed?
+      assert_match t.hasStatus, "Completed"
+      uri = t.resultURI
+      #`curl -k "#{uri}/metadata"`
+      metadata = `curl -k "subjectid:#{@@subjectid}" #{uri}/metadata`
+      assert_match /#{uri}/, metadata
+      zip = File.join @tmpdir,"tmp.zip"
+      #puts "curl -k -H 'Accept:application/zip' -H 'subjectid:#{@@subjectid}' #{uri} > #{zip}"
+      `curl -k -H "Accept:application/zip" -H "subjectid:#{@@subjectid}" #{uri} > #{zip}`
+      `unzip -o #{zip} -d #{@tmpdir}`
+      files = `unzip -l #{File.join File.dirname(__FILE__),"data/toxbank-investigation/valid",f}|grep txt|cut -c 31- | sed 's#^.*/##'`.split("\n")
+      files.each{|f| assert_equal true, File.exists?(File.join(File.expand_path(@tmpdir),f)) }
+
+      # get isatab files
+      `curl -k -H "Accept:text/uri-list" -H "subjectid:#{@@subjectid}" #{uri}`.split("\n").each do |u|
+        unless u.match(/[n3|zip]$/)
+          response = `curl -k -i -H Accept:text/tab-separated-values -H "subjectid:#{@@subjectid}" #{u}`
+          assert_match /HTTP\/1.1 200 OK/, response.to_s.encode!('UTF-8', 'UTF-8', :invalid => :replace) 
+        end
+      end
+
+      # delete
+      response = `curl -k -i -X DELETE -H "subjectid:#{@@subjectid}" #{uri}`
+      assert_match /200/, response
+      response = `curl -k -i -H "Accept:text/uri-list" -H "subjectid:#{@@subjectid}" #{uri}`
+      assert_match /404/, response
+    end
+  end
+
+  def test_04_invalid_zip_upload
+    file = File.join File.dirname(__FILE__), "data/toxbank-investigation/invalid/isa_TB_ACCUTOX.zip"
+    response = `curl -k -X POST -i -F file="@#{file};type=application/zip" -H "subjectid:#{@@subjectid}" #{$toxbank_investigation[:uri]}`.chomp
+    assert_match /202/, response
+    uri = response.split("\n")[-1]
+    t = OpenTox::Task.new(uri)
+    t.wait
+    assert_match t.hasStatus, "Error"
+    # TODO: test errorReport, rdf output of tasks has to be fixed for that purpose
+  end
+
+=begin
+  def test_rest_client_wrapper
+    ["BII-I-1.zip","isa-tab-renamed.zip"].each do |f|
+      file = File.join File.dirname(__FILE__), "toxbank-investigation","data/valid", f
+      investigation_uri = OpenTox::RestClientWrapper.post $toxbank_investigation[:uri], {:file => File.read(file),:name => file}, {:content_type => "application/zip", :subjectid => @@subjectid}
+      puts investigation_uri
+      zip = File.join @tmpdir,"tmp.zip"
+      #puts "curl -k -H 'Accept:application/zip' -H 'subjectid:#{@@subjectid}' #{uri} > #{zip}"
+      `curl -k -H "Accept:application/zip" -H "subjectid:#{@@subjectid}" #{uri} > #{zip}`
+      `unzip -o #{zip} -d #{@tmpdir}`
+      files = `unzip -l toxbank-investigation/data/valid/#{f}|grep txt|cut -c 31- | sed 's#^.*/##'`.split("\n")
+      files.each{|f| assert_equal true, File.exists?(File.join(File.expand_path(@tmpdir),f)) }
+
+      # get isatab files
+      `curl -k -H "Accept:text/uri-list" -H "subjectid:#{@@subjectid}" #{uri}`.split("\n").each do |u|
+        unless u.match(/n3$/)
+          response = `curl -k -i -H Accept:text/tab-separated-values -H "subjectid:#{@@subjectid}" #{u}`
+          assert_match /HTTP\/1.1 200 OK/, response.to_s.encode!('UTF-8', 'UTF-8', :invalid => :replace) 
+        end
+      end
+
+      # delete
+      response = `curl -k -i -X DELETE -H "subjectid:#{@@subjectid}" #{uri}`
+      assert_match /200/, response
+      response = `curl -k -i -H "Accept:text/uri-list" -H "subjectid:#{@@subjectid}" #{uri}`
+      assert_match /404/, response
+    end
+  end
+=end
+
+=begin
+  def test_ruby_api
+    ["BII-I-1.zip","isa-tab-renamed.zip"].each do |f|
+      file = File.join File.dirname(__FILE__), "data/valid", f
+      investigation = OpenTox::Investigation.create $toxbank_investigation[:uri], :file => file, :headers => {:content_type => "application/zip", :subjectid => @@subjectid}
+      zip = File.join @tmpdir,"tmp.zip"
+      #puts "curl -k -H 'Accept:application/zip' -H 'subjectid:#{@@subjectid}' #{uri} > #{zip}"
+      `curl -k -H "Accept:application/zip" -H "subjectid:#{@@subjectid}" #{uri} > #{zip}`
+      `unzip -o #{zip} -d #{@tmpdir}`
+      files = `unzip -l data/valid/#{f}|grep txt|cut -c 31- | sed 's#^.*/##'`.split("\n")
+      files.each{|f| assert_equal true, File.exists?(File.join(File.expand_path(@tmpdir),f)) }
+
+      # get isatab files
+      `curl -k -H "Accept:text/uri-list" -H "subjectid:#{@@subjectid}" #{uri}`.split("\n").each do |u|
+        unless u.match(/n3$/)
+          response = `curl -k -i -H Accept:text/tab-separated-values -H "subjectid:#{@@subjectid}" #{u}`
+          assert_match /HTTP\/1.1 200 OK/, response.to_s.encode!('UTF-8', 'UTF-8', :invalid => :replace) 
+        end
+      end
+
+      # delete
+      response = `curl -k -i -X DELETE -H "subjectid:#{@@subjectid}" #{uri}`
+      assert_match /200/, response
+      response = `curl -k -i -H "Accept:text/uri-list" -H "subjectid:#{@@subjectid}" #{uri}`
+      assert_match /404/, response
+    end
+  end
+=end
+
+end
diff --git a/test/xls_upload.rb b/test/xls_upload.rb
new file mode 100644
index 0000000..ab4ab7d
--- /dev/null
+++ b/test/xls_upload.rb
@@ -0,0 +1,63 @@
+require File.join(File.expand_path(File.dirname(__FILE__)),"setup.rb")
+
+class UploadTest < Test::Unit::TestCase
+
+  def setup
+    @tmpdir = File.join(File.dirname(__FILE__),"tmp")
+    FileUtils.mkdir_p @tmpdir
+    FileUtils.rm_r Dir[File.join @tmpdir, '*']
+  end
+
+  def test_01_invalid_xls_upload 
+    # upload
+    file = File.join File.dirname(__FILE__), "data/toxbank-investigation/invalid/isa_TB_ACCUTOX.xls"
+    response = `curl -k -X POST -i -F file="@#{file};type=application/vnd.ms-excel" -H "subjectid:#{@@subjectid}" #{$toxbank_investigation[:uri]}`.chomp
+    assert_match /202/, response
+    uri = response.split("\n")[-1]
+    t = OpenTox::Task.new(uri)
+    t.wait
+    assert_match t.hasStatus, "Error"
+  end
+  
+  def test_02_valid_xls_upload
+    # upload
+    file = File.join File.dirname(__FILE__), "data/toxbank-investigation/valid/isa_TB_BII.xls"
+    response = `curl -k -X POST -i -F file="@#{file};type=application/vnd.ms-excel" -H "subjectid:#{@@subjectid}" #{$toxbank_investigation[:uri]}`.chomp
+    assert_match /202/, response
+    uri = response.split("\n")[-1]
+    t = OpenTox::Task.new(uri)
+    assert t.running?
+    t.wait
+    assert t.completed?
+    uri = t.resultURI
+    
+    # get zip file
+    zip = File.join @tmpdir,"tmp.zip"
+    `curl -k -H "Accept:application/zip" -H "subjectid:#{@@subjectid}" #{uri} > #{zip}`
+    `unzip -o #{zip} -d #{@tmpdir}`
+    [
+      "i_Investigation.txt",
+      "s_BII-S-1.txt",
+      "s_BII-S-2.txt",
+      "a_metabolome.txt",
+      "a_microarray.txt",
+      "a_proteome.txt",
+      "a_transcriptome.txt",
+    ].each{|f| assert_equal true, File.exists?(File.join(@tmpdir,f)) }
+
+    # get isatab files
+    `curl -k -H "Accept:text/uri-list" -H "subjectid:#{@@subjectid}" #{uri}`.split("\n").each do |u|
+      if u.match(/txt$/)
+        response = `curl -k -i -H Accept:text/tab-separated-values -H "subjectid:#{@@subjectid}" #{u}`
+        assert_match /200/, response
+      end
+    end
+
+    # delete
+    response = `curl -k -i -X DELETE -H "subjectid:#{@@subjectid}" #{uri}`
+    assert_match /200/, response
+    response = `curl -k -i -H "Accept:text/uri-list" -H "subjectid:#{@@subjectid}" #{uri}`
+    assert_match /404/, response
+  end
+  
+end