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-rw-r--r--VERSION2
-rwxr-xr-xbin/opentox-client-install63
-rw-r--r--doc/dsspeed.md181
-rw-r--r--lib/authorization.rb378
-rw-r--r--lib/compound.rb40
-rw-r--r--lib/dataset.rb247
-rw-r--r--lib/descriptor.rb253
-rw-r--r--lib/error.rb79
-rw-r--r--lib/feature.rb70
-rw-r--r--lib/format-conversion.rb406
-rw-r--r--lib/lazar.rb46
-rw-r--r--lib/model.rb56
-rw-r--r--lib/opentox-client.rb52
-rw-r--r--lib/otlogger.rb47
-rw-r--r--lib/policy.rb354
-rw-r--r--lib/task.rb142
-rw-r--r--lib/templates/default_guest_policy.xml53
-rw-r--r--lib/templates/default_policy.xml53
-rw-r--r--lib/unique_descriptors.rb120
-rw-r--r--lib/validation.rb348
-rw-r--r--opentox-client.gemspec34
-rw-r--r--test/compound.rb93
-rw-r--r--test/data/CPDBAS_v5c_1547_29Apr2008part.sdf13553
-rw-r--r--test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv436
-rw-r--r--test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv568
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv87
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv978
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv1120
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv1113
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv850
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv829
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv1198
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv1505
-rw-r--r--test/data/EPAFHM.csv618
-rw-r--r--test/data/EPAFHM.medi.csv100
-rw-r--r--test/data/EPAFHM.mini.csv22
-rw-r--r--test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv581
-rw-r--r--test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv1217
-rw-r--r--test/data/ISSCAN-multi.csv59
-rw-r--r--test/data/LOAEL_log_mg_corrected_smiles.csv568
-rw-r--r--test/data/LOAEL_log_mmol_corrected_smiles.csv568
-rw-r--r--test/data/acetaldehyde.sdf14
-rw-r--r--test/data/boiling_points.ext.sdf11460
-rw-r--r--test/data/cpdb_100.csv101
-rw-r--r--test/data/hamster_carcinogenicity.csv86
-rw-r--r--test/data/hamster_carcinogenicity.mini.bool_float.csv11
-rw-r--r--test/data/hamster_carcinogenicity.mini.bool_int.csv11
-rw-r--r--test/data/hamster_carcinogenicity.mini.bool_string.csv11
-rw-r--r--test/data/hamster_carcinogenicity.mini.csv11
-rw-r--r--test/data/hamster_carcinogenicity.ntriples618
-rw-r--r--test/data/hamster_carcinogenicity.sdf2805
-rw-r--r--test/data/hamster_carcinogenicity.xlsbin0 -> 12288 bytes
-rw-r--r--test/data/hamster_carcinogenicity.yaml352
-rw-r--r--test/data/hamster_carcinogenicity_with_errors.csv88
-rw-r--r--test/data/kazius.csv4070
-rw-r--r--test/data/multi_cell_call.csv1067
-rw-r--r--test/data/multi_cell_call_no_dup.csv1057
-rw-r--r--test/data/multicolumn.csv8
-rw-r--r--test/data/rat_feature_dataset.csv1179
-rw-r--r--test/data/wrong_dataset.csv8
-rw-r--r--test/dataset-long.rb116
-rw-r--r--test/dataset.rb199
-rw-r--r--test/error.rb24
-rw-r--r--test/feature.rb65
-rw-r--r--test/setup.rb6
65 files changed, 50043 insertions, 2411 deletions
diff --git a/VERSION b/VERSION
index 274edc4..9ae0833 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-1.0.0pre1
+1.0.0beta1
diff --git a/bin/opentox-client-install b/bin/opentox-client-install
deleted file mode 100755
index 125db43..0000000
--- a/bin/opentox-client-install
+++ /dev/null
@@ -1,63 +0,0 @@
-#!/bin/sh
-
-# Installs Opentox Webservice.
-# Author: Christoph Helma, Andreas Maunz.
-
-SELF=$(basename $0 -install)
-[ "`id -u`" = "0" ] && echo "This script must be run as non-root." 1>&2 && exit 1
-
-SILENT=false
-if [ -n "$1" ]
-then
- if [ "$1" = "silent" ]
- then
- SILENT=true
- fi
-fi
-
-if [ $SILENT = false ]; then
- echo
- echo "Welcome to service installation (<Return> to continue)."
- read delete_me
-fi
-
-# check wd is root of service
-DIR=`pwd`
-if echo $DIR | grep "$SELF/bin" >/dev/null 2>&1 ; then cd ..; fi
-
-# # # Boot the script
-
-# load base config, helper funs, environment
-OT_CONFIG_DIR="$HOME/.opentox"
-! [ -f "$OT_CONFIG_DIR/config/install/config.sh" ] && echo "config.sh not found." 1>&2 && exit 1 || . $OT_CONFIG_DIR/config/install/config.sh
-! [ -f "$OT_PREFIX/install/utils.sh" ] && echo "utils.sh not found." 1>&2 && exit 1 || . $OT_PREFIX/install/utils.sh
-[ -f $OT_CONFIG_DIR/opentox-ui.sh ] && . $OT_CONFIG_DIR/opentox-ui.sh # should have been done by user already
-RUBY_DIR="$HOME/.rbenv/versions/$RUBY_NUM_VER"
-
-
-# config
-[ -f $OT_CONFIG_DIR/config/$SELF.rb ] || touch $OT_CONFIG_DIR/config/$SELF.rb
-if ! cat "$OT_CONFIG_DIR/config/$SELF.rb" | grep "default.rb">/dev/null 2>&1; then echo 'require_relative "default.rb"' >> $OT_CONFIG_DIR/config/$SELF.rb; fi
-
-
-# # # Install
-
-check_utils "rbenv find"
-check_log $SELF
-
-# Adjust ruby version here!
-RUBY_NUM_VER="2.0.0-p481"
-
-# ruby
-install_ruby
-
-# self
-echo
-install_with_bundler
-
-if [ $SILENT = false ]; then
- notify
-fi
-
-# return to wd
-cd "$DIR"
diff --git a/doc/dsspeed.md b/doc/dsspeed.md
deleted file mode 100644
index 9f04efd..0000000
--- a/doc/dsspeed.md
+++ /dev/null
@@ -1,181 +0,0 @@
-Filename: `dsspeed.pdf`
-Description: A benchmark comparison of different dataset implementations.
-Author: Andreas Maunz `<andreas@maunz.de>`
-Date: 10/2012
-
-Some experiments made on branch `development`, using a VirtualBox VM (2 CPU, 2G of RAM), Debian 6.0.5, 64bit.
-
-# Dataset Creation
-
-Storing a dataset at the 4store backend.
-
-## Generating and Storing Triples.
-
-Implementation with querying the `/compound` service for compound URIs.
-
- date
- task=`curl -X POST \
- -F "file=@/home/am/opentox-ruby/opentox-test/test/data/kazius.csv;type=text/csv"
- http://localhost:8083/dataset 2>/dev/null`
- get_result $task
- date
-
-Timings for uploading the Kazius dataset (>4000 compounds. Repeated three times, median reported):
-
- Sat Nov 3 11:10:04 CET 2012
- http://localhost:8083/dataset/6a92fbf1-9c46-4c72-a487-365589c1210d
- Sat Nov 3 11:10:41 CET 2012
-
-Uploading takes 37s. This time is consumed by the workflow as follows:
-
-- Compound Triples: 33.236s (89.8 %)
-- Value Triples: 1.052s (0.03 %)
-- Other Triples: <1s (<0.03 %)
-- 4store upload: <3s (<0.1 %)
-
-Based on these results I suggest to avoid querying the compound service.
-
-
-
-# Dataset Read-In
-
-Populating an `OpenTox::Dataset` object in memory, by reading from the 4store backend.
-
-## Request per row
-
-Implementation with one query for data entries **per compound**.
-
- @compounds.each_with_index do |compound,i|
- query = RDF::Query.new do
- pattern [:data_entry, RDF::OLO.index, i]
- pattern [:data_entry, RDF::OT.values, :values]
- pattern [:values, RDF::OT.feature, :feature]
- pattern [:feature, RDF::OLO.index, :feature_idx]
- pattern [:values, RDF::OT.value, :value]
- end
- values = query.execute(@rdf).sort_by{|s| s.feature_idx}.collect do |s|
- (numeric_features[s.feature_idx] and s.value.to_s != "") ? \
- s.value.to_s.to_f : s.value.to_s
- end
- @data_entries << values.collect{|v| v == "" ? nil : v}
- end
-
-Timings for reading a BBRC feature dataset (85 compounds, 53 features. Repeated three times, median reported):
-
- user system total real
- ds reading 6.640000 0.090000 6.730000 ( 7.429505)
-
-
-## Single Table
-
-Now some optimized versions that retrieve entries all at once. A few variables have been renamed for clarity in the query:
-
- query = RDF::Query.new do
- # compound index: now a free variable
- pattern [:data_entry, RDF::OLO.index, :cidx]
- pattern [:data_entry, RDF::OT.values, :vals]
- pattern [:vals, RDF::OT.feature, :f]
- pattern [:f, RDF::OLO.index, :fidx]
- pattern [:vals, RDF::OT.value, :val]
- end
-
-Also `RDF::Query::Solutions#order_by` is used instead of the generic `Enumerable#sort_by`, which may have advantages (not tested seperately).
-
-### 'Row Slicing' Version
-
-Results are sorted by compound, then by feature. The long array is sliced into rows.
-
- @data_entries = query.execute(@rdf).order_by(:cidx, :fidx).collect { |entry|
- entry.val.to_s.blank? ? nil : \
- (numeric_features[entry.fidx] ? entry.val.to_s.to_f : entry.val.to_s)
- }.each_slice(@features.size).to_a
-
-Timings:
-
- user system total real
- ds reading 3.850000 0.090000 3.940000 ( 4.643435)
-
-### 'Fill Table' Version
-
-Modification of 'Row Slicing' that avoids lookup operations where possible. Also pre-allocates `@data_entries`.
-
- clim=(@compounds.size-1)
- cidx=0
- fidx=0
- num=numeric_features[fidx]
- @data_entries = \
- (Array.new(@compounds.size*@features.size)).each_slice(@features.size).to_a
- # order by feature index as to compute numeric status less frequently
- query.execute(@rdf).order_by(:fidx, :cidx).each { |entry|
- val = entry.val.to_s
- unless val.blank?
- @data_entries[cidx][fidx] = (num ? val.to_f : val)
- end
- if (cidx < clim)
- cidx+=1
- else
- cidx=0
- fidx+=1
- num=numeric_features[fidx]
- end
- }
-
-Timings:
-
- user system total real
- ds reading 3.820000 0.040000 3.860000 ( 4.540800)
-
-### 'SPARQL' Version
-
-Modification of 'Fill Table' that loads data entries via SPARQL, not RDF query.
-
- sparql = "SELECT ?value FROM <#{uri}> WHERE {
- ?data_entry <#{RDF::OLO.index}> ?cidx ;
- <#{RDF::OT.values}> ?v .
- ?v <#{RDF::OT.feature}> ?f;
- <#{RDF::OT.value}> ?value .
- ?f <#{RDF::OLO.index}> ?fidx.
- } ORDER BY ?fidx ?cidx"
-
-Timings:
-
- user system total real
-ds reading 1.690000 0.050000 1.740000 ( 2.362236)
-
-
-## Dataset Tests
-
-Test runtimes changed as follows:
-
-Test old 'Row Slicing' 'SPARQL'
----------------- ------- ------------- --------
-dataset.rb 6.998s 7.406s 6.341s
-dataset_large.rb 64.230s 25.231s 25.071
-
-Table: Runtimes
-
-
-### Conclusions
-
-In view of the results I implemented the 'SPARQL' version.
-
-
-### Note
-
-A further modification that avoids querying compounds separately made runtimes much worse again.
-The idea was to get the compound together with each data entry:
-
- #<RDF::Query::Solution:0x24f41cc(
- {
- :compound=>#<RDF::URI:0x2638c68(http://loca [...]
- :cidx=>#<RDF::Literal::Integer:0x2639190("3 [...]
- :data_entry=>#<RDF::Node:0x2639618(_:b1324f [...]
- :vals=>#<RDF::Node:0x17699d0(_:b32bf4000000 [...]
- :f=>#<RDF::URI:0x1638ed0(http://localhost:8 [...]
- :fidx=>#<RDF::Literal::Integer:0x271c170("0 [...]
- :val=>#<RDF::Literal::Integer:0x176879c("0" [...]
- }
- )>
-
-One would add compounds to `@compounds` only for the first run through column no '1'.
-
diff --git a/lib/authorization.rb b/lib/authorization.rb
deleted file mode 100644
index b530815..0000000
--- a/lib/authorization.rb
+++ /dev/null
@@ -1,378 +0,0 @@
-module OpenTox
-
- if defined?($aa) and $aa.has_key?(:uri) and !$aa[:uri].nil?
- AA = $aa[:uri]
- else
- AA = "https://opensso.in-silico.ch" #if not set in .opentox/conf/[SERVICE].rb
- end
-
- #Module for Authorization and Authentication
- #@example Authentication
- # require "opentox-client"
- # OpenTox::Authorization::AA = "https://opensso.in-silico.ch" #if not set in .opentox/conf/[SERVICE].rb
- # OpenTox::Authorization.authenticate("username", "password")
- # puts OpenTox::Authorization.authorize("http://example.uri/testpath/", "GET")
- #@see http://www.opentox.org/dev/apis/api-1.2/AA OpenTox A&A API 1.2 specification
-
- module Authorization
-
- #Helper Class to create and send default policies out of xml templates
- #@example Creating a default policy to a URI
- # aa=OpenTox::Authorization::Helper.new
- # xml=aa.get_xml('http://uri....')
- # OpenTox::Authorization.create_policy(xml)
-
- class Helper
- attr_accessor :user, :policy
-
- #Generates an AuthorizationHelper object - requires subjectid
- # @param [String] subjectid
- def initialize
- @user = Authorization.get_user
- @policy = Policies.new()
- end
-
- #Cleans Policies of AuthorizationHelper object and loads default xml file into policy attribute
- #set uri and user, returns Policyfile(XML) for open-sso
- # @param uri [String] URI to create a policy for
- def get_xml(uri)
- @policy.drop_policies
- @policy.load_default_policy(@user, uri)
- return @policy.to_xml
- end
-
- #Loads and sends Policyfile(XML) to open-sso server
- # @param uri [String] URI to create a policy for
- def send(uri)
- xml = get_xml(uri)
- ret = false
- ret = Authorization.create_policy(xml)
- $logger.warn "Create policy on openSSO failed for URI: #{uri} subjectid: #{RestClientWrapper.subjectid}. Will try again." if !ret
- ret = Authorization.create_policy(xml) if !ret
- $logger.debug "Policy send with subjectid: #{RestClientWrapper.subjectid}"
- $logger.error "Not created Policy is: #{xml}" if !ret
- ret
- end
- end
-
- #Returns the open-sso server set in the config file .opentox/config/[environment].yaml
- # @return [String, nil] the openSSO server URI or nil
- def self.server
- return AA
- end
-
- #Authentication against OpenSSO. Returns token. Requires Username and Password.
- # @param user [String] Username
- # @param pw [String] Password
- # @return [Boolean] true if successful
- def self.authenticate(user, pw)
- begin
- res = RestClientWrapper.post("#{AA}/auth/authenticate",{:username=>user, :password => pw},{:subjectid => ""}).sub("token.id=","").sub("\n","")
- if is_token_valid(res)
- RestClientWrapper.subjectid = res
- return true
- else
- bad_request_error "Authentication failed #{res.inspect}"
- end
- rescue
- bad_request_error "Authentication failed #{res.inspect}"
- end
- end
-
- #Logout on opensso. Make token invalid. Requires token
- # @param [String] subjectid the subjectid
- # @return [Boolean] true if logout is OK
- def self.logout(subjectid=RestClientWrapper.subjectid)
- begin
- out = RestClientWrapper.post("#{AA}/auth/logout", :subjectid => subjectid)
- return true unless is_token_valid(subjectid)
- rescue
- return false
- end
- return false
- end
-
- #Authorization against OpenSSO for a URI with request-method (action) [GET/POST/PUT/DELETE]
- # @param [String] uri URI to request
- # @param [String] action request method
- # @param [String] subjectid
- # @return [Boolean, nil] returns true, false or nil (if authorization-request fails).
- def self.authorize(uri, action, subjectid=RestClientWrapper.subjectid)
- return true if RestClientWrapper.post("#{AA}/auth/authorize",{:subjectid => subjectid, :uri => uri, :action => action})== "boolean=true\n"
- return false
- end
-
- #Checks if a token is a valid token
- # @param [String]subjectid subjectid from openSSO session
- # @return [Boolean] subjectid is valid or not.
- def self.is_token_valid(subjectid=RestClientWrapper.subjectid)
- begin
- return true if RestClientWrapper.post("#{AA}/auth/isTokenValid",:tokenid => subjectid) == "boolean=true\n"
- rescue #do rescue because openSSO throws 401
- return false
- end
- return false
- end
-
- #Returns array with all policies of the token owner
- # @param [String]subjectid requires subjectid
- # @return [Array, nil] returns an Array of policy names or nil if request fails
- def self.list_policies
- begin
- out = RestClientWrapper.get("#{AA}/pol",nil)
- return out.split("\n")
- rescue
- return nil
- end
- end
-
- #Returns a policy in xml-format
- # @param policy [String] policyname
- # @param subjectid [String]
- # @return [String] XML of the policy
- def self.list_policy(policy)
- begin
- return RestClientWrapper.get("#{AA}/pol",nil,{:id => policy})
- rescue
- return nil
- end
- end
-
- # Lists policies alongside with affected uris
- # @param [String] subjectid
- # @return [Hash] keys: all policies of the subjectid owner, values: uris affected by those policies
- def self.list_policies_uris
- names = list_policies
- policies = {}
- names.each do |n|
- policies[n] = list_policy_uris n
- end
- policies
- end
-
- # Lists policies alongside with affected uris
- # @param [String] subjectid
- # @return [Hash] keys: all policies of the subjectid owner, values: uris affected by those policies
- def self.list_policy_uris( policy )
- p = OpenTox::Policies.new
- p.load_xml( list_policy(policy) )
- p.uris
- end
-
- #Returns the owner (who created the first policy) of an URI
- # @param uri [String] URI
- # @param subjectid [String] subjectid
- # return [String, nil]owner,nil returns owner of the URI
- def self.get_uri_owner(uri)
- begin
- return RestClientWrapper.get("#{AA}/pol",nil,{:uri => uri}).sub("\n","")
- rescue
- return nil
- end
- end
-
- #Returns true or false if owner (who created the first policy) of an URI
- # @param uri [String] URI
- # @param subjectid [String]
- # return [Boolean]true,false status of ownership of the URI
- def self.uri_owner?(uri)
- get_uri_owner(uri) == get_user
- end
-
- #Checks if a policy exists to a URI. Requires URI and token.
- # @param uri [String] URI
- # @param subjectid [String]
- # return [Boolean]
- def self.uri_has_policy(uri)
- owner = get_uri_owner(uri)
- return true if owner and owner != "null"
- false
- end
-
- #List all policynames for a URI. Requires URI and token.
- # @param uri [String] URI
- # @param subjectid [String]
- # return [Array, nil] returns an Array of policy names or nil if request fails
- def self.list_uri_policies(uri)
- begin
- out = RestClientWrapper.get("#{AA}/pol",nil,{:uri => uri, :polnames => true})
- policies = []; notfirstline = false
- out.split("\n").each do |line|
- policies << line if notfirstline
- notfirstline = true
- end
- return policies
- rescue
- return nil
- end
- end
-
- #Sends a policy in xml-format to opensso server. Requires policy-xml and token.
- # @param policy [String] XML string of a policy
- # @param subjectid [String]
- # return [Boolean] returns true if policy is created
- def self.create_policy(policy)
- begin
- $logger.debug "OpenTox::Authorization.create_policy policy: #{policy[168,43]} with token: #{RestClientWrapper.subjectid} ."
- return true if RestClientWrapper.post("#{AA}/Pol/opensso-pol",policy, {:content_type => "application/xml"})
- rescue
- return false
- end
- end
-
- #Deletes a policy
- # @param policy [String] policyname
- # @param subjectid [String]
- # @return [Boolean,nil]
- def self.delete_policy(policy)
- begin
- $logger.debug "OpenTox::Authorization.delete_policy policy: #{policy} with token: #{RestClientWrapper.subjectid}"
- return true if RestClientWrapper.delete("#{AA}/pol",nil, {:id => policy})
- rescue
- return nil
- end
- end
-
- #Returns array of the LDAP-Groups of an user
- # @param [String]subjectid
- # @return [Array] gives array of LDAP groups of a user
- def self.list_user_groups(user)
- begin
- out = RestClientWrapper.post("#{AA}/opensso/identity/read", {:name => user, :admin => RestClientWrapper.subjectid, :attributes_names => "group"})
- grps = []
- out.split("\n").each do |line|
- grps << line.sub("identitydetails.group=","") if line.include?("identitydetails.group=")
- end
- return grps
- rescue
- []
- end
- end
-
- #Returns the owner (user id) of a token
- # @param [String]subjectid optional (normally only used for testing)
- # @return [String]user
- def self.get_user subjectid=RestClientWrapper.subjectid
- begin
- out = RestClientWrapper.post("#{AA}/opensso/identity/attributes", {:subjectid => subjectid, :attributes_names => "uid"})
- user = ""; check = false
- out.split("\n").each do |line|
- if check
- user = line.sub("userdetails.attribute.value=","") if line.include?("userdetails.attribute.value=")
- check = false
- end
- check = true if line.include?("userdetails.attribute.name=uid")
- end
- return user
- rescue
- nil
- end
- end
-
- #Send default policy with Authorization::Helper class
- # @param uri [String] URI
- # @param subjectid [String]
- def self.send_policy(uri)
- aa = Authorization::Helper.new
- ret = aa.send(uri)
- $logger.debug "OpenTox::Authorization send policy for URI: #{uri} | subjectid: #{RestClientWrapper.subjectid} - policy created: #{ret}"
- ret
- end
-
- #Deletes all policies of an URI
- # @param uri [String] URI
- # @param subjectid [String]
- # @return [Boolean]
- def self.delete_policies_from_uri(uri)
- policies = list_uri_policies(uri)
- if policies
- policies.each do |policy|
- ret = delete_policy(policy)
- $logger.debug "OpenTox::Authorization delete policy: #{policy} - with result: #{ret}"
- end
- end
- return true
- end
-
- # Checks (if subjectid is valid) if a policy exist and create default policy if not
- # @param [String] uri
- # @param [String] subjectid
- # @return [Boolean] true if policy checked/created successfully (or no uri/subjectid given), false else
- def self.check_policy(uri)
- return true unless uri and RestClientWrapper.subjectid
- unless OpenTox::Authorization.is_token_valid(RestClientWrapper.subjectid)
- $logger.error "OpenTox::Authorization.check_policy, subjectid NOT valid: #{RestClientWrapper.subjectid}"
- return false
- end
-
- if !uri_has_policy(uri)
- # if no policy exists, create a policy, return result of send policy
- send_policy(uri)
- else
- # if policy exists check for POST rights
- if authorize(uri, "POST")
- true
- else
- $logger.error "OpenTox::Authorization.check_policy, already exists, but no POST-authorization with subjectid: #{RestClientWrapper.subjectid}"
- false
- end
- end
- true
- end
-
- class << self
- alias :token_valid? :is_token_valid
- end
-
- # Check Authorization for a resource (identified via URI) with method and subjectid.
- # @param uri [String] URI
- # @param request_method [String] GET, POST, PUT, DELETE
- # @param subjectid [String]
- # @return [Boolean] true if access granted, else otherwise
- def self.authorized?(uri, request_method)
- return true unless $aa[:uri]
- request_method = request_method.to_sym if request_method
- if $aa[:free_request].include?(request_method)
- true
- elsif OpenTox::Authorization.free_uri?(uri, request_method)
- true
- elsif $aa[:authenticate_request].include?(request_method)
- ret = OpenTox::Authorization.is_token_valid(RestClientWrapper.subjectid)
- $logger.debug "authorized? >>#{ret}<< (token is in/valid), method: #{request_method}, URI: #{uri}, subjectid: #{RestClientWrapper.subjectid}" unless ret
- ret
- elsif OpenTox::Authorization.authorize_exception?(uri, request_method)
- ret = OpenTox::Authorization.is_token_valid(RestClientWrapper.subjectid)
- $logger.debug "authorized? >>#{ret}<< (uris is authorize exception, token is in/valid), method: #{request_method}, URI: #{uri}, subjectid: #{RestClientWrapper.subjectid}" unless ret
- ret
- elsif $aa[:authorize_request].include?(request_method)
- ret = OpenTox::Authorization.authorize(uri, request_method)
- $logger.debug "authorized? >>#{ret}<< (uri (not) authorized), method: #{request_method}, URI: #{uri}, subjectid: #{RestClientWrapper.subjectid}" unless ret
- ret
- else
- $logger.error "invalid request/uri method: #{request_method}, URI: #{uri}, subjectid: #{RestClientWrapper.subjectid}"
- false
- end
- end
-
- private
- # extend class methods
- class << self
- # methods: free_uri and authorize_exception
- # @return [Boolean] checks if uri-method pair is included in $aa[:free_uri] or $aa[:authorize_exception]
- [:free_uri, :authorize_exception].each do |method|
- define_method "#{method}?".to_sym do |uri, request_method|
- if $aa["#{method}s".to_sym]
- $aa["#{method}s".to_sym].each do |request_methods, uris|
- if request_methods and uris and request_methods.include?(request_method.to_sym)
- uris.each do |u|
- return true if u.match uri
- end
- end
- end
- end
- return false
- end
- end
- end
- end
-end
diff --git a/lib/compound.rb b/lib/compound.rb
index 4e29938..3ba1670 100644
--- a/lib/compound.rb
+++ b/lib/compound.rb
@@ -11,32 +11,6 @@ module OpenTox
class Compound
include OpenTox
- # OpenBabel FP4 fingerprints
- # OpenBabel http://open-babel.readthedocs.org/en/latest/Fingerprints/intro.html
- fp4 = FingerprintSmarts.all
- unless fp4
- fp4 = []
- File.open(File.join(File.dirname(__FILE__),"SMARTS_InteLigand.txt")).each do |l|
- l.strip!
- unless l.empty? or l.match /^#/
- name,smarts = l.split(': ')
- fp4 << OpenTox::FingerprintSmarts.find_or_create_by(:name => name, :smarts => smarts) unless smarts.nil?
- end
- end
- end
- FP4 = fp4
-
- # TODO investigate other types of fingerprints (MACCS)
- # OpenBabel http://open-babel.readthedocs.org/en/latest/Fingerprints/intro.html
- # http://www.dalkescientific.com/writings/diary/archive/2008/06/26/fingerprint_background.html
- # OpenBabel MNA http://openbabel.org/docs/dev/FileFormats/Multilevel_Neighborhoods_of_Atoms_(MNA).html#multilevel-neighborhoods-of-atoms-mna
- # Morgan ECFP, FCFP
- # http://cdk.github.io/cdk/1.5/docs/api/org/openscience/cdk/fingerprint/CircularFingerprinter.html
- # http://www.rdkit.org/docs/GettingStartedInPython.html
- # Chemfp
- # https://chemfp.readthedocs.org/en/latest/using-tools.html
- # CACTVS/PubChem
-
field :inchi, type: String
attr_readonly :inchi
field :smiles, type: String
@@ -48,21 +22,17 @@ module OpenTox
field :sdf_id, type: BSON::ObjectId
field :fp4, type: Array
field :fp4_size, type: Integer
- #belongs_to :dataset
- #belongs_to :data_entry
-
- #def == compound
- #self.inchi == compound.inchi
- #end
+ # Overwrites standard Mongoid method to create fingerprints before database insertion
def self.find_or_create_by params
compound = self.find_or_initialize_by params
- unless compound.fp4
+ unless compound.fp4 and !compound.fp4.empty?
compound.fp4_size = 0
compound.fp4 = []
- Algorithm::Descriptor.smarts_match(compound, FP4.collect{|f| f.smarts}).each_with_index do |m,i|
+ fingerprint = FingerprintSmarts.fingerprint
+ Algorithm::Descriptor.smarts_match(compound, fingerprint).each_with_index do |m,i|
if m > 0
- compound.fp4 << FP4[i].id
+ compound.fp4 << fingerprint[i].id
compound.fp4_size += 1
end
end
diff --git a/lib/dataset.rb b/lib/dataset.rb
index 509e897..0237adf 100644
--- a/lib/dataset.rb
+++ b/lib/dataset.rb
@@ -3,39 +3,19 @@ require 'tempfile'
module OpenTox
- class LazarPrediction < Dataset
- field :creator, type: String
- field :prediction_feature_id, type: String
-
- def prediction_feature
- Feature.find prediction_feature_id
- end
-
- end
-
- class DescriptorDataset < Dataset
- field :feature_calculation_algorithm, type: String
- end
-
- class FminerDataset < DescriptorDataset
- field :training_algorithm, type: String
- field :training_dataset_id, type: BSON::ObjectId
- field :training_feature_id, type: BSON::ObjectId
- field :training_parameters, type: Hash
- end
-
class Dataset
- include Mongoid::Document
attr_writer :data_entries
# associations like has_many, belongs_to deteriorate performance
field :feature_ids, type: Array, default: []
field :compound_ids, type: Array, default: []
- field :data_entries_id, type: BSON::ObjectId
+ field :data_entries_id, type: BSON::ObjectId, default: []
field :source, type: String
field :warnings, type: Array, default: []
+ # Save all data including data_entries
+ # Should be used instead of save
def save_all
dump = Marshal.dump(@data_entries)
file = Mongo::Grid::File.new(dump, :filename => "#{self.id.to_s}.data_entries")
@@ -46,74 +26,32 @@ module OpenTox
# Readers
+ # Get all compounds
def compounds
@compounds ||= self.compound_ids.collect{|id| OpenTox::Compound.find id}
@compounds
end
+ # Get all features
def features
@features ||= self.feature_ids.collect{|id| OpenTox::Feature.find(id)}
@features
end
- def fill_nil_with n
- (0 .. compound_ids.size-1).each do |i|
- @data_entries[i] ||= []
- (0 .. feature_ids.size-1).each do |j|
- @data_entries[i][j] ||= n
- end
- end
- end
-
- def [](row,col)
- @data_entries[row,col]
- end
-
- def []=(row,col,v)
- @data_entries ||= []
- @data_entries[row] ||= []
- @data_entries[row][col] = v
- end
-
- def correlation_plot training_dataset
- R.assign "features", data_entries
- R.assign "activities", training_dataset.data_entries.collect{|de| de.first}
- R.eval "featurePlot(features,activities)"
- end
-
- def density_plot
- R.assign "acts", data_entries.collect{|r| r.first }#.compact
- R.eval "plot(density(log(acts),na.rm= TRUE), main='log(#{features.first.name})')"
- # TODO kill Rserve plots
- end
-
- # merge dataset (i.e. append features)
- def +(dataset)
- bad_request_error "Dataset merge failed because the argument is not a OpenTox::Dataset but a #{dataset.class}" unless dataset.is_a? Dataset
- bad_request_error "Dataset merge failed because compounds are unequal in datasets #{self.id} and #{dataset.id}" unless compound_ids == dataset.compound_ids
- self.feature_ids ||= []
- self.feature_ids = self.feature_ids + dataset.feature_ids
- @data_entries ||= Array.new(compound_ids.size){[]}
- @data_entries.each_with_index do |row,i|
- @data_entries[i] = row + dataset.fingerprint(compounds[i])
- end
- self
-
- end
-
- def fingerprint(compound)
- i = compound_ids.index(compound.id)
- i.nil? ? nil : data_entries[i]
- end
-
+ # Get all data_entries
def data_entries
unless @data_entries
t = Time.now
- @data_entries = Marshal.load($gridfs.find_one(_id: data_entries_id).data)
- bad_request_error "Data entries (#{data_entries_id}) are not a 2D-Array" unless @data_entries.is_a? Array and @data_entries.first.is_a? Array
- bad_request_error "Data entries (#{data_entries_id}) have #{@data_entries.size} rows, but dataset (#{id}) has #{compound_ids.size} compounds" unless @data_entries.size == compound_ids.size
- bad_request_error "Data entries (#{data_entries_id}) have #{@data_entries..first.size} columns, but dataset (#{id}) has #{feature_ids.size} features" unless @data_entries.first.size == feature_ids.size
- $logger.debug "Retrieving data: #{Time.now-t}"
+ data_entry_file = $gridfs.find_one(_id: data_entries_id)
+ if data_entry_file.nil?
+ @data_entries = []
+ else
+ @data_entries = Marshal.load(data_entry_file.data)
+ bad_request_error "Data entries (#{data_entries_id}) are not a 2D-Array" unless @data_entries.is_a? Array and @data_entries.first.is_a? Array
+ bad_request_error "Data entries (#{data_entries_id}) have #{@data_entries.size} rows, but dataset (#{id}) has #{compound_ids.size} compounds" unless @data_entries.size == compound_ids.size
+ bad_request_error "Data entries (#{data_entries_id}) have #{@data_entries..first.size} columns, but dataset (#{id}) has #{feature_ids.size} features" unless @data_entries.first.size == feature_ids.size
+ $logger.debug "Retrieving data: #{Time.now-t}"
+ end
end
@data_entries
end
@@ -130,50 +68,21 @@ module OpenTox
# Writers
+ # Set compounds
def compounds=(compounds)
self.compound_ids = compounds.collect{|c| c.id}
end
- def add_compound compound
- self.compound_ids << compound.id
- end
-
+ # Set features
def features=(features)
self.feature_ids = features.collect{|f| f.id}
end
- def add_feature feature
- self.feature_ids << feature.id
- end
-
- def self.create compounds, features, warnings=[], source=nil
- dataset = Dataset.new(:warnings => warnings)
- dataset.compounds = compounds
- dataset.features = features
- dataset
- end
-
- # for prediction result datasets
- # assumes that there are feature_ids with title prediction and confidence
- # @return [Array] of Hashes with keys { :compound, :value ,:confidence } (compound value is object not uri)
- # TODO
- #def predictions
- #end
-
- # Serialisation
-
- # converts dataset to csv format including compound smiles as first column, other column headers are feature titles
- # @return [String]
- def to_csv(inchi=false)
- CSV.generate() do |csv| #{:force_quotes=>true}
- csv << [inchi ? "InChI" : "SMILES"] + features.collect{|f| f.title}
- compounds.each_with_index do |c,i|
- csv << [inchi ? c.inchi : c.smiles] + data_entries[i]
- end
- end
- end
+ # Dataset operations
- # split dataset into n folds
+ # Split a dataset into n folds
+ # @param [Integer] number of folds
+ # @return [Array] Array with folds [training_dataset,test_dataset]
def folds n
len = self.compound_ids.size
indices = (0..len-1).to_a.shuffle
@@ -199,9 +108,36 @@ module OpenTox
chunks
end
+ # Diagnostics
+
+ def correlation_plot training_dataset
+ # TODO: create/store svg
+ R.assign "features", data_entries
+ R.assign "activities", training_dataset.data_entries.collect{|de| de.first}
+ R.eval "featurePlot(features,activities)"
+ end
+
+ def density_plot
+ # TODO: create/store svg
+ R.assign "acts", data_entries.collect{|r| r.first }#.compact
+ R.eval "plot(density(log(acts),na.rm= TRUE), main='log(#{features.first.name})')"
+ end
+
+ # Serialisation
+
+ # converts dataset to csv format including compound smiles as first column, other column headers are feature titles
+ # @return [String]
+ def to_csv(inchi=false)
+ CSV.generate() do |csv| #{:force_quotes=>true}
+ csv << [inchi ? "InChI" : "SMILES"] + features.collect{|f| f.title}
+ compounds.each_with_index do |c,i|
+ csv << [inchi ? c.inchi : c.smiles] + data_entries[i]
+ end
+ end
+ end
+
- # Adding data methods
- # (Alternatively, you can directly change @data["feature_ids"] and @data["compounds"])
+ # Parsers
# Create a dataset from file (csv,sdf,...)
# @param filename [String]
@@ -210,6 +146,8 @@ module OpenTox
#def self.from_sdf_file
#end
+ # Create a dataset from CSV file
+ # TODO: document structure
def self.from_csv_file file, source=nil, bioassay=true
source ||= file
table = CSV.read file, :skip_blanks => true
@@ -222,8 +160,6 @@ module OpenTox
# does a lot of guesswork in order to determine feature types
def parse_table table, bioassay=true
- # TODO: remove empty entries + write tests
-
time = Time.now
# features
@@ -277,24 +213,21 @@ module OpenTox
table.each_with_index do |vals,i|
ct = Time.now
identifier = vals.shift
- #if vals.compact.empty?
- #warnings << "No values for compound at position #{i+2}, all entries are ignored."
- #@data_entries.pop
- #next
- #end
+ warnings << "No feature values for compound at position #{i+2}." if vals.compact.empty?
begin
+ # TODO parse inchi and catch openbabel errors (and segfaults) in compound.rb
case compound_format
when /SMILES/i
compound = OpenTox::Compound.from_smiles(identifier)
if compound.inchi.empty?
- warnings << "Cannot parse #{compound_format} compound '#{compound.strip}' at position #{i+2}, all entries are ignored."
+ warnings << "Cannot parse #{compound_format} compound '#{identifier}' at position #{i+2}, all entries are ignored."
next
end
when /InChI/i
compound = OpenTox::Compound.from_inchi(identifier)
end
rescue
- warnings << "Cannot parse #{compound_format} compound '#{compound}' at position #{i+2}, all entries are ignored."
+ warnings << "Cannot parse #{compound_format} compound '#{identifier}' at position #{i+2}, all entries are ignored."
next
end
compound_time += Time.now-ct
@@ -330,5 +263,71 @@ module OpenTox
$logger.debug "Saving: #{Time.now-time}"
end
+
+=begin
+ # TODO remove
+
+ # Create a dataset with compounds and features
+ def self.create compounds, features, warnings=[], source=nil
+ dataset = Dataset.new(:warnings => warnings)
+ dataset.compounds = compounds
+ dataset.features = features
+ dataset
+ end
+ # merge dataset (i.e. append features)
+ def +(dataset)
+ bad_request_error "Dataset merge failed because the argument is not a OpenTox::Dataset but a #{dataset.class}" unless dataset.is_a? Dataset
+ bad_request_error "Dataset merge failed because compounds are unequal in datasets #{self.id} and #{dataset.id}" unless compound_ids == dataset.compound_ids
+ self.feature_ids ||= []
+ self.feature_ids = self.feature_ids + dataset.feature_ids
+ @data_entries ||= Array.new(compound_ids.size){[]}
+ @data_entries.each_with_index do |row,i|
+ @data_entries[i] = row + dataset.fingerprint(compounds[i])
+ end
+ self
+
+ end
+
+ def fingerprint(compound)
+ i = compound_ids.index(compound.id)
+ i.nil? ? nil : data_entries[i]
+ end
+=end
+
+ private
+
+ def fill_nil_with n
+ (0 .. compound_ids.size-1).each do |i|
+ @data_entries[i] ||= []
+ (0 .. feature_ids.size-1).each do |j|
+ @data_entries[i][j] ||= n
+ end
+ end
+ end
+ end
+
+ # Dataset for lazar predictions
+ class LazarPrediction < Dataset
+ field :creator, type: String
+ field :prediction_feature_id, type: String
+
+ def prediction_feature
+ Feature.find prediction_feature_id
+ end
+
+ end
+
+ # Dataset for descriptors (physchem)
+ class DescriptorDataset < Dataset
+ field :feature_calculation_algorithm, type: String
end
+
+ # Dataset for fminer descriptors
+ class FminerDataset < DescriptorDataset
+ field :training_algorithm, type: String
+ field :training_dataset_id, type: BSON::ObjectId
+ field :training_feature_id, type: BSON::ObjectId
+ field :training_parameters, type: Hash
+ end
+
end
diff --git a/lib/descriptor.rb b/lib/descriptor.rb
new file mode 100644
index 0000000..68bc7a2
--- /dev/null
+++ b/lib/descriptor.rb
@@ -0,0 +1,253 @@
+require 'digest/md5'
+ENV["JAVA_HOME"] ||= "/usr/lib/jvm/java-7-openjdk"
+BABEL_3D_CACHE_DIR = File.join(File.dirname(__FILE__),"..",'/babel_3d_cache')
+# TODO store descriptors in mongodb
+
+module OpenTox
+
+ module Algorithm
+ class Descriptor
+ include OpenTox
+
+ JAVA_DIR = File.join(File.dirname(__FILE__),"..","java")
+ CDK_JAR = Dir[File.join(JAVA_DIR,"cdk-*jar")].last
+ JOELIB_JAR = File.join(JAVA_DIR,"joelib2.jar")
+ LOG4J_JAR = File.join(JAVA_DIR,"log4j.jar")
+ JMOL_JAR = File.join(JAVA_DIR,"Jmol.jar")
+
+ obexclude = ["cansmi","cansmiNS","formula","InChI","InChIKey","s","smarts","title"]
+ OBDESCRIPTORS = Hash[OpenBabel::OBDescriptor.list_as_string("descriptors").split("\n").collect do |d|
+ name,description = d.split(/\s+/,2)
+ ["Openbabel."+name,description] unless obexclude.include? name
+ end.compact.sort{|a,b| a[0] <=> b[0]}]
+
+ cdk_desc = YAML.load(`java -classpath #{CDK_JAR}:#{JAVA_DIR} CdkDescriptorInfo`)
+ CDKDESCRIPTORS = Hash[cdk_desc.collect { |d| ["Cdk."+d[:java_class].split('.').last.sub(/Descriptor/,''), d[:description]] }.sort{|a,b| a[0] <=> b[0]}]
+ CDKDESCRIPTOR_VALUES = cdk_desc.collect { |d| prefix="Cdk."+d[:java_class].split('.').last.sub(/Descriptor/,''); d[:names].collect{ |name| prefix+"."+name } }.flatten
+
+ # exclude Hashcode (not a physchem property) and GlobalTopologicalChargeIndex (Joelib bug)
+ joelibexclude = ["MoleculeHashcode","GlobalTopologicalChargeIndex"]
+ # strip Joelib messages from stdout
+ JOELIBDESCRIPTORS = Hash[YAML.load(`java -classpath #{JOELIB_JAR}:#{LOG4J_JAR}:#{JAVA_DIR} JoelibDescriptorInfo | sed '0,/---/d'`).collect do |d|
+ name = d[:java_class].sub(/^joelib2.feature.types./,'')
+ # impossible to obtain meaningful descriptions from JOELIb, see java/JoelibDescriptors.java
+ ["Joelib."+name, "no description available"] unless joelibexclude.include? name
+ end.compact.sort{|a,b| a[0] <=> b[0]}]
+
+ DESCRIPTORS = OBDESCRIPTORS.merge(CDKDESCRIPTORS.merge(JOELIBDESCRIPTORS))
+ DESCRIPTOR_VALUES = OBDESCRIPTORS.keys + CDKDESCRIPTOR_VALUES + JOELIBDESCRIPTORS.keys
+
+ require_relative "unique_descriptors.rb"
+
+ def self.description descriptor
+ lib = descriptor.split('.').first
+ case lib
+ when "Openbabel"
+ OBDESCRIPTORS[descriptor]
+ when "Cdk"
+ name = descriptor.split('.')[0..-2].join('.')
+ CDKDESCRIPTORS[name]
+ when "Joelib"
+ JOELIBDESCRIPTORS[descriptor]
+ when "lookup"
+ "Read feature values from a dataset"
+ end
+ end
+
+ def self.smarts_match compounds, smarts_features, count=false
+ bad_request_error "Compounds for smarts_match are empty" unless compounds
+ bad_request_error "Smarts features for smarts_match are empty" unless smarts_features
+ parse compounds
+ @count = count
+ obconversion = OpenBabel::OBConversion.new
+ obmol = OpenBabel::OBMol.new
+ obconversion.set_in_format('inchi')
+ smarts_pattern = OpenBabel::OBSmartsPattern.new
+ smarts_features = [smarts_features] if smarts_features.is_a?(Feature)
+ @smarts = smarts_features.collect{|f| f.smarts}
+ @physchem_descriptors = nil
+ @data_entries = Array.new(@compounds.size){Array.new(@smarts.size,false)}
+ @compounds.each_with_index do |compound,c|
+ # TODO OpenBabel may segfault here
+ # catch inchi errors in compound.rb
+ # eg. at line 249 of rat_feature_dataset
+ # which worked with opentox-client
+ # (but no smarts_match)
+ p "'#{compound.inchi}'"
+ obconversion.read_string(obmol,compound.inchi)
+ @smarts.each_with_index do |smart,s|
+ smarts_pattern.init(smart)
+ if smarts_pattern.match(obmol)
+ count ? value = smarts_pattern.get_map_list.to_a.size : value = 1
+ else
+ value = 0
+ end
+ @data_entries[c][s] = value
+ end
+ end
+ serialize
+ end
+
+ def self.smarts_count compounds, smarts
+ smarts_match compounds,smarts,true
+ end
+
+ def self.serialize
+ case @input_class
+ when "OpenTox::Compound"
+ if @with_names and @physchem_descriptors
+ [@physchem_descriptors,@data_entries.first]
+ else
+ @data_entries.first
+ end
+ when "Array"
+ if @with_names and @physchem_descriptors
+ [@physchem_descriptors,@data_entries.first]
+ else
+ @data_entries
+ end
+ when "OpenTox::Dataset"
+ dataset = OpenTox::DescriptorDataset.new(:compound_ids => @compounds.collect{|c| c.id})
+ if @smarts
+ dataset.feature_ids = @smarts.collect{|smart| Smarts.find_or_create_by(:smarts => smart).id}
+ @count ? algo = "count" : algo = "match"
+ dataset.feature_calculation_algorithm = "#{self}.smarts_#{algo}"
+
+ elsif @physchem_descriptors
+ dataset.feature_ids = @physchem_descriptors.collect{|d| PhysChemDescriptor.find_or_create_by(:name => d, :creator => __FILE__).id}
+ dataset.data_entries = @data_entries
+ dataset.feature_calculation_algorithm = "#{self}.physchem"
+ #TODO params?
+ end
+ dataset.save_all
+ dataset
+ end
+ end
+
+ def self.physchem compounds, descriptors=UNIQUEDESCRIPTORS, with_names=false
+ parse compounds
+ @data_entries = Array.new(@compounds.size){[]}
+ @descriptors = descriptors
+ @smarts = nil
+ @physchem_descriptors = [] # CDK may return more than one result per descriptor, they are stored as separate features
+ @with_names = with_names
+ des = {}
+ @descriptors.each do |d|
+ lib, descriptor = d.split(".",2)
+ lib = lib.downcase.to_sym
+ des[lib] ||= []
+ des[lib] << descriptor
+ end
+ des.each do |lib,descriptors|
+ send(lib, descriptors)
+ end
+ serialize
+ end
+
+ def self.openbabel descriptors
+ $logger.debug "compute #{descriptors.size} openbabel descriptors for #{@compounds.size} compounds"
+ obdescriptors = descriptors.collect{|d| OpenBabel::OBDescriptor.find_type d}
+ obmol = OpenBabel::OBMol.new
+ obconversion = OpenBabel::OBConversion.new
+ obconversion.set_in_format 'inchi'
+ last_feature_idx = @physchem_descriptors.size
+ @compounds.each_with_index do |compound,c|
+ obconversion.read_string obmol, compound.inchi
+ obdescriptors.each_with_index do |descriptor,d|
+ @data_entries[c][d+last_feature_idx] = fix_value(descriptor.predict(obmol))
+ end
+ end
+ @physchem_descriptors += descriptors.collect{|d| "Openbabel.#{d}"}
+ end
+
+ def self.java_descriptors descriptors, lib
+ $logger.debug "compute #{descriptors.size} cdk descriptors for #{@compounds.size} compounds"
+ sdf = sdf_3d
+ # use java system call (rjb blocks within tasks)
+ # use Tempfiles to avoid "Argument list too long" error
+ case lib
+ when "cdk"
+ run_cmd "java -classpath #{CDK_JAR}:#{JAVA_DIR} CdkDescriptors #{sdf} #{descriptors.join(" ")}"
+ when "joelib"
+ run_cmd "java -classpath #{JOELIB_JAR}:#{JMOL_JAR}:#{LOG4J_JAR}:#{JAVA_DIR} JoelibDescriptors #{sdf} #{descriptors.join(' ')}"
+ end
+ last_feature_idx = @physchem_descriptors.size
+ YAML.load_file("#{sdf}#{lib}.yaml").each_with_index do |calculation,i|
+ $logger.error "Descriptor calculation failed for compound #{compounds[i].inchi}." if calculation.empty?
+ # CDK Descriptors may calculate multiple values, they are stored in separate features
+ @physchem_descriptors += calculation.keys if i == 0
+ calculation.keys.each_with_index do |name,j|
+ @data_entries[i][j+last_feature_idx] = fix_value(calculation[name])
+ end
+ end
+ FileUtils.rm "#{sdf}#{lib}.yaml"
+ end
+
+ def self.cdk descriptors
+ java_descriptors descriptors, "cdk"
+ end
+
+ def self.joelib descriptors
+ java_descriptors descriptors, "joelib"
+ end
+
+ def self.lookup compounds, features, dataset
+ parse compounds
+ fingerprint = []
+ compounds.each do |compound|
+ fingerprint << []
+ features.each do |feature|
+ end
+ end
+ end
+
+ def self.run_cmd cmd
+ cmd = "#{cmd} 2>&1"
+ $logger.debug "running external cmd: '#{cmd}'"
+ p = IO.popen(cmd) do |io|
+ while line = io.gets
+ $logger.debug "> #{line.chomp}"
+ end
+ io.close
+ raise "external cmd failed '#{cmd}' (see log file for error msg)" unless $?.to_i == 0
+ end
+ end
+
+ def self.sdf_3d
+ # TODO check if 3d sdfs are stored in GridFS
+ sdf = ""
+ @compounds.each do |compound|
+ sdf << compound.sdf
+ end
+ sdf_file = "/tmp/#{SecureRandom.uuid}.sdf"
+ File.open(sdf_file,"w+"){|f| f.print sdf}
+ sdf_file
+ end
+
+ def self.parse compounds
+ @input_class = compounds.class.to_s
+ case @input_class
+ when "OpenTox::Compound"
+ @compounds = [compounds]
+ when "Array"
+ @compounds = compounds
+ when "OpenTox::Dataset"
+ @compounds = compounds.compounds
+ else
+ bad_request_error "Cannot calculate descriptors for #{compounds.class} objects."
+ end
+ end
+
+ def self.fix_value val
+ val = val.first if val.is_a? Array and val.size == 1
+ val = nil if val == "NaN"
+ if val.numeric?
+ val = Float(val)
+ val = nil if val.nan? or val.infinite?
+ end
+ val
+ end
+ private_class_method :sdf_3d, :fix_value, :parse, :run_cmd, :serialize
+ end
+ end
+end
diff --git a/lib/error.rb b/lib/error.rb
index 12e22ff..8fe8a1e 100644
--- a/lib/error.rb
+++ b/lib/error.rb
@@ -1,36 +1,19 @@
-require 'open4'
-
-# add additional fields to Exception class to format errors according to OT-API
module OpenToxError
- attr_accessor :http_code, :uri, :error_cause, :metadata
- def initialize(message=nil, uri=nil, cause=nil)
+ attr_accessor :http_code, :message, :cause
+ def initialize message=nil
message = message.to_s.gsub(/\A"|"\Z/, '') if message # remove quotes
- @error_cause = cause ? OpenToxError::cut_backtrace(cause) : short_backtrace
-
super message
- @uri = uri.to_s.sub(%r{//.*:.*@},'//') # remove credentials from uri
- @http_code ||= 500
- @metadata = {
- :type => "ErrorReport",
- :actor => @uri,
- :message => message.to_s,
- :statusCode => @http_code,
- :errorCode => self.class.to_s,
- :errorCause => @error_cause,
- }
- $logger.error("\n"+JSON.pretty_generate(@metadata))
- end
-
-=begin
- # this method defines what is used for to_yaml (override to skip large @rdf graph)
- def encode_with coder
- @rdf.each do |statement|
- coder[statement.predicate.fragment.to_s] = statement.object.to_s
- end
+ @http_code ||= 500
+ @message = message.to_s
+ @cause = cut_backtrace(caller)
+ $logger.error("\n"+JSON.pretty_generate({
+ :http_code => @http_code,
+ :message => @message,
+ :cause => @cause
+ }))
end
-=end
- def self.cut_backtrace(trace)
+ def cut_backtrace(trace)
if trace.is_a?(Array)
cut_index = trace.find_index{|line| line.match(/sinatra|minitest/)}
cut_index ||= trace.size
@@ -41,34 +24,6 @@ module OpenToxError
trace
end
end
-
- def short_backtrace
- backtrace = caller.collect{|line| line unless line =~ /#{File.dirname(__FILE__)}/}.compact
- OpenToxError::cut_backtrace(backtrace)
- end
-
-=begin
- RDF_FORMATS.each do |format|
- # rdf serialization methods for all formats e.g. to_rdfxml
- send :define_method, "to_#{format}".to_sym do
- RDF::Writer.for(format).buffer do |writer|
- @rdf.each{|statement| writer << statement} if @rdf
- end
- end
- end
-
- def to_turtle # redefine to use prefixes (not supported by RDF::Writer)
- prefixes = {:rdf => "http://www.w3.org/1999/02/22-rdf-syntax-ns#"}
- ['OT', 'DC', 'XSD', 'OLO'].each{|p| prefixes[p.downcase.to_sym] = eval("RDF::#{p}.to_s") }
- RDF::Turtle::Writer.for(:turtle).buffer(:prefixes => prefixes) do |writer|
- @rdf.each{|statement| writer << statement} if @rdf
- end
- end
-=end
-
- def to_json
- @metadata.to_json
- end
end
@@ -76,7 +31,7 @@ class RuntimeError
include OpenToxError
end
-# clutters log file with library errors
+# clutters log file with library errors
#class NoMethodError
#include OpenToxError
#end
@@ -86,9 +41,9 @@ module OpenTox
class Error < RuntimeError
include OpenToxError
- def initialize(code, message=nil, uri=nil, cause=nil)
+ def initialize(code, message=nil)
@http_code = code
- super message, uri, cause
+ super message
end
end
@@ -96,15 +51,15 @@ module OpenTox
RestClientWrapper.known_errors.each do |error|
# create error classes
c = Class.new Error do
- define_method :initialize do |message=nil, uri=nil, cause=nil|
- super error[:code], message, uri, cause
+ define_method :initialize do |message=nil|
+ super error[:code], message
end
end
OpenTox.const_set error[:class],c
# define global methods for raising errors, eg. bad_request_error
Object.send(:define_method, error[:method]) do |message,uri=nil,cause=nil|
- raise c.new(message, uri, cause)
+ raise c.new(message)
end
end
diff --git a/lib/feature.rb b/lib/feature.rb
index 005d78f..9deb199 100644
--- a/lib/feature.rb
+++ b/lib/feature.rb
@@ -1,17 +1,16 @@
module OpenTox
+ # Basic feature class
class Feature
field :name, as: :title, type: String
field :nominal, type: Boolean
field :numeric, type: Boolean
field :measured, type: Boolean
- field :calculated, type: Boolean
- field :supervised, type: Boolean
- field :source, as: :title, type: String
- #belongs_to :dataset
end
+ # Feature for categorical variables
class NominalFeature < Feature
+ # TODO check if accept_values are still needed
field :accept_values, type: Array
def initialize params
super params
@@ -19,6 +18,7 @@ module OpenTox
end
end
+ # Feature for quantitative variables
class NumericFeature < Feature
def initialize params
super params
@@ -26,43 +26,69 @@ module OpenTox
end
end
+ # Feature for SMARTS fragments
class Smarts < NominalFeature
field :smarts, type: String
- #field :name, as: :smarts, type: String # causes warnings
- field :algorithm, type: String, default: "OpenTox::Algorithm::Descriptors.smarts_match"
- field :parameters, type: Hash, default: {:count => false}
- def initialize params
- super params
- nominal = true
- end
end
+ # Feature for supervised fragments from Fminer algorithm
class FminerSmarts < Smarts
- field :pValue, type: Float
+ field :p_value, type: Float
+ # TODO check if effect is used
field :effect, type: String
field :dataset_id
- def initialize params
- super params
- supervised = true
- end
end
+ # Feature for database fingerprints
+ # needs count for efficient retrieval (see compound.rb)
class FingerprintSmarts < Smarts
field :count, type: Integer
+ def self.fingerprint
+ @@fp4 ||= OpenTox::FingerprintSmarts.all
+ unless @@fp4.size == 306
+ @@fp4 = []
+ # OpenBabel FP4 fingerprints
+ # OpenBabel http://open-babel.readthedocs.org/en/latest/Fingerprints/intro.html
+ # TODO investigate other types of fingerprints (MACCS)
+ # OpenBabel http://open-babel.readthedocs.org/en/latest/Fingerprints/intro.html
+ # http://www.dalkescientific.com/writings/diary/archive/2008/06/26/fingerprint_background.html
+ # OpenBabel MNA http://openbabel.org/docs/dev/FileFormats/Multilevel_Neighborhoods_of_Atoms_(MNA).html#multilevel-neighborhoods-of-atoms-mna
+ # Morgan ECFP, FCFP
+ # http://cdk.github.io/cdk/1.5/docs/api/org/openscience/cdk/fingerprint/CircularFingerprinter.html
+ # http://www.rdkit.org/docs/GettingStartedInPython.html
+ # Chemfp
+ # https://chemfp.readthedocs.org/en/latest/using-tools.html
+ # CACTVS/PubChem
+
+ File.open(File.join(File.dirname(__FILE__),"SMARTS_InteLigand.txt")).each do |l|
+ l.strip!
+ unless l.empty? or l.match /^#/
+ name,smarts = l.split(': ')
+ @@fp4 << OpenTox::FingerprintSmarts.find_or_create_by(:name => name, :smarts => smarts) unless smarts.nil?
+ end
+ end
+ end
+ @@fp4
+ end
end
+ # Feature for physico-chemical descriptors
+ class PhysChemDescriptor < NumericFeature
+ field :algorithm, type: String, default: "OpenTox::Algorithm::Descriptor.physchem"
+ field :parameters, type: Hash
+ field :creator, type: String
+ end
+
+ # Feature for categorical bioassay results
class NominalBioAssay < NominalFeature
+ # TODO: needed? move to dataset?
field :description, type: String
end
+ # Feature for quantitative bioassay results
class NumericBioAssay < NumericFeature
+ # TODO: needed? move to dataset?
field :description, type: String
end
- class PhysChemDescriptor < NumericFeature
- field :algorithm, type: String, default: "OpenTox::Algorithm::Descriptor.physchem"
- field :parameters, type: Hash
- field :creator, type: String
- end
-
end
diff --git a/lib/format-conversion.rb b/lib/format-conversion.rb
deleted file mode 100644
index 7563b94..0000000
--- a/lib/format-conversion.rb
+++ /dev/null
@@ -1,406 +0,0 @@
-# defaults to stderr, may be changed to file output (e.g in opentox-service)
-$logger = OTLogger.new(STDERR)
-$logger.level = Logger::DEBUG
-
-module OpenTox
-
- # Ruby interface
-
- attr_accessor :data
-
- # Create a new OpenTox object
- # @param uri [optional,String] URI
- # @return [OpenTox] OpenTox object
- def initialize uri=nil
- @data = {}
- if uri
- @data[:uri] = uri.to_s.chomp
- get
- else
- @data[:uuid] = SecureRandom.uuid
- @data[:uri] = File.join(service_uri, @data[:uuid])
- end
- end
-
- # Object metadata (lazy loading)
- # @return [Hash] Object metadata
- def metadata force_update=false
- get #if (@metadata.nil? or @metadata.empty? or force_update) and URI.accessible? @uri
- @data
- end
-
- # Metadata values
- # @param predicate [String] Predicate URI
- # @return [Array, String] Predicate value(s)
- def [](predicate)
- predicate = predicate.to_s
- return nil if metadata[predicate].nil?
- metadata[predicate].size == 1 ? metadata[predicate].first : metadata[predicate]
- end
-
- # Set a metadata entry
- # @param predicate [String] Predicate URI
- # @param values [Array, String] Predicate value(s)
- def []=(predicate,values)
- predicate = predicate.to_s
- @data[predicate] = [values].flatten
- end
-
-=begin
- # Object parameters (lazy loading)
- # {http://opentox.org/dev/apis/api-1.2/interfaces OpenTox API}
- # @return [Hash] Object parameters
- def parameters force_update=false
- if (@parameters.empty? or force_update) and URI.accessible? @uri
- get #if @rdf.empty? or force_update
- params = {}
- query = RDF::Query.new({
- :parameter => {
- RDF.type => RDF::OT.Parameter,
- :property => :value,
- }
- })
- query.execute(@rdf).each do |solution|
- params[solution.parameter] = {} unless params[solution.parameter]
- params[solution.parameter][solution.property] = solution.value
- end
- @parameters = params.values
- end
- @parameters
- end
-
- # Parameter value
- # @param [String] title
- # @return [String] value
- def parameter_value title
- @parameters.collect{|p| p[RDF::OT.paramValue] if p[RDF::DC.title] == title}.compact.first
- end
-=end
-
- # Get object from webservice
- # @param [String,optional] mime_type
- def get mime_type="application/json"
- bad_request_error "Mime type #{mime_type} is not supported. Please use 'application/json' (default), 'text/plain' (ntriples) or mime_type == 'application/rdf+xml'." unless mime_type == "application/json" or mime_type == "text/plain" or mime_type == "application/rdf+xml"
- p @data[:uri]
- response = RestClientWrapper.get(@data[:uri],{},{:accept => mime_type})
- if URI.task?(response)
- uri = wait_for_task response
- response = RestClientWrapper.get(uri,{},{:accept => mime_type})
- p uri
- end
- case mime_type
- when 'application/json'
- p response
- @data = JSON.parse(response) if response
- when "text/plain"
- parse_ntriples response
- when "application/rdf+xml"
- parse_rdfxml response
- end
- end
-
-=begin
- # Post object to webservice (append to object), rarely useful and deprecated
- # @deprecated
- def post wait=true, mime_type="text/plain"
- bad_request_error "Mime type #{mime_type} is not supported. Please use 'text/plain' (default) or 'application/rdf+xml'." unless mime_type == "text/plain" or mime_type == "application/rdf+xml"
- case mime_type
- when 'text/plain'
- body = self.to_ntriples
- when 'application/rdf+xml'
- body = self.to_rdfxml
- end
- #Authorization.check_policy(@uri) if $aa[:uri]
- uri = RestClientWrapper.post @uri.to_s, body, { :content_type => mime_type}
- wait ? wait_for_task(uri) : uri
- end
-=end
-
- # Save object at webservice (replace or create object)
- def put wait=true, mime_type="application/json"
- bad_request_error "Mime type #{mime_type} is not supported. Please use 'application/json' (default)." unless mime_type == "application/json" or mime_type == "text/plain" or mime_type == "application/rdf+xml"
- @data[:created_at] = DateTime.now unless URI.accessible? @data[:uri]
- #@metadata[RDF::DC.modified] = DateTime.now
- @data[:uri] ? @data[:uri] = uri.to_s.chomp : @data[:uri] = File.join(service_uri, SecureRandom.uuid)
- case mime_type
- when 'text/plain'
- body = self.to_ntriples
- when 'application/rdf+xml'
- body = self.to_rdfxml
- when 'application/json'
- body = self.to_json
- end
- uri = RestClientWrapper.put @data[:uri], body, { :content_type => mime_type}
- wait ? wait_for_task(uri) : uri
- end
-
- # Delete object at webservice
- def delete
- RestClientWrapper.delete(@data[:uri])
- #Authorization.delete_policies_from_uri(@data[:uri]) if $aa[:uri]
- end
-
- def service_uri
- self.class.service_uri
- end
-
- def create_rdf
- #$logger.debug "#{eval("RDF::OT."+self.class.to_s.split('::').last)}\n"
- @rdf = RDF::Graph.new
- # DG: since model is no self.class anymore
- @metadata[RDF.type] ||= (eval("RDF::OT."+self.class.to_s.split('::').last) =~ /Lazar|Generic/) ? RDF::URI.new(RDF::OT.Model) : RDF::URI.new(eval("RDF::OT."+self.class.to_s.split('::').last))
- #@metadata[RDF.type] ||= RDF::URI.new(eval("RDF::OT."+self.class.to_s.split('::').last))
- @metadata[RDF::DC.date] ||= DateTime.now
- # DG: uri in object should be in brackets, otherwise query for uri-list ignores the object.
- # see: http://www.w3.org/TR/rdf-testcases/#sec-uri-encoding
- @metadata.each do |predicate,values|
- [values].flatten.each{ |value| @rdf << [RDF::URI.new(@data[:uri]), predicate, (URI.valid?(value) ? RDF::URI.new(value) : value)] unless value.nil? }
- end
- @parameters.each do |parameter|
- p_node = RDF::Node.new
- @rdf << [RDF::URI.new(@data[:uri]), RDF::OT.parameters, p_node]
- @rdf << [p_node, RDF.type, RDF::OT.Parameter]
- parameter.each { |k,v| @rdf << [p_node, k, v] unless v.nil?}
- end
- end
-
- # as defined in opentox-client.rb
- RDF_FORMATS.each do |format|
-
- # rdf parse methods for all formats e.g. parse_rdfxml
- send :define_method, "parse_#{format}".to_sym do |rdf|
- @rdf = RDF::Graph.new
- RDF::Reader.for(format).new(rdf) do |reader|
- reader.each_statement{ |statement| @rdf << statement }
- end
- # return values as plain strings instead of RDF objects
- @metadata = @rdf.to_hash[RDF::URI.new(@data[:uri])].inject({}) { |h, (predicate, values)| h[predicate] = values.collect{|v| v.to_s}; h }
- end
-
-=begin
- # rdf serialization methods for all formats e.g. to_rdfxml
- send :define_method, "to_#{format}".to_sym do
- create_rdf
- # if encoding is used iteration is necessary
- # see: http://rubydoc.info/github/ruby-rdf/rdf/RDF/NTriples/Writer
- RDF::Writer.for(format).buffer(:encoding => Encoding::ASCII) do |writer|
- @rdf.each_statement do |statement|
- writer << statement
- end
- end
- end
-=end
- end
-
- # @return [String] converts object to turtle-string
- def to_turtle # redefined to use prefixes (not supported by RDF::Writer)
- prefixes = {:rdf => "http://www.w3.org/1999/02/22-rdf-syntax-ns#"}
- ['OT', 'DC', 'XSD', 'OLO'].each{|p| prefixes[p.downcase.to_sym] = eval("RDF::#{p}.to_s") }
- create_rdf
- RDF::Turtle::Writer.for(:turtle).buffer(:prefixes => prefixes) do |writer|
- writer << @rdf
- end
- end
-
- def to_json
- @data.to_json
- end
-
- # @return [String] converts OpenTox object into html document (by first converting it to a string)
- def to_html
- to_turtle.to_html
- end
-
- # short access for metadata keys title, description and type
- [ :title , :description , :type , :uri, :uuid ].each do |method|
- send :define_method, method do
- self.data[method]
- end
- send :define_method, "#{method}=" do |value|
- self.data[method] = value
- end
- end
-
- # define class methods within module
- def self.included(base)
- base.extend(ClassMethods)
- end
-
- module ClassMethods
- def service_uri
- service = self.to_s.split('::')[1].downcase
- eval("$#{service}[:uri]")
- rescue
- bad_request_error "$#{service}[:uri] variable not set. Please set $#{service}[:uri] or use an explicit uri as first constructor argument "
- end
- def subjectid
- RestClientWrapper.subjectid
- end
- def subjectid=(subjectid)
- RestClientWrapper.subjectid = subjectid
- end
- end
-
- # create default OpenTox classes with class methods
- # (defined in opentox-client.rb)
- CLASSES.each do |klass|
- c = Class.new do
- include OpenTox
-
- def self.all
- uris = RestClientWrapper.get(service_uri, {},{:accept => 'text/uri-list'}).split("\n").compact
- uris.collect{|uri| self.new(uri)}
- end
-
- #@example fetching a model
- # OpenTox::Model.find(<model-uri>) -> model-object
- def self.find uri
- URI.accessible?(uri) ? self.new(uri) : nil
- end
-
- def self.create metadata
- object = self.new
- object.data = metadata
- object.put
- object
- end
-
- def self.find_or_create metadata
- uris = RestClientWrapper.get(service_uri,{:query => @data},{:accept => "text/uri-list"}).split("\n")
- uris.empty? ? self.create(@data) : self.new(uris.first)
- end
- end
- OpenTox.const_set klass,c
- end
-
-end
-
-# from overwrite.rb
-class String
-
- # encloses URI in text with with link tag
- # @return [String] new text with marked links
- def link_urls
- self.gsub(/(?i)http(s?):\/\/[^\r\n\s']*/, '<a href="\0">\0</a>')
- end
-
- # produces a html page for making web services browser friendly
- # format of text (=string params) is preserved (e.g. line breaks)
- # urls are marked as links
- #
- # @param related_links [optional,String] uri on related resources
- # @param description [optional,String] general info
- # @param png_image [optional,String] imagename
- # @return [String] html page
- def to_html(related_links=nil, description=nil, png_image=nil )
-
- # TODO add title as parameter
- title = nil #$sinatra.to($sinatra.request.env['PATH_INFO'], :full) if $sinatra
- html = "<html><body>"
- html << "<title>"+title+"</title>" if title
- #html += "<img src=\""+OT_LOGO+"\"><\/img><body>"
-
- html << "<h3>Description</h3><pre><p>"+description.link_urls+"</p></pre>" if description
- html << "<h3>Related links</h3><pre><p>"+related_links.link_urls+"</p></pre>" if related_links
- html << "<h3>Content</h3>" if description || related_links
- html << "<pre><p style=\"padding:15px; border:10px solid \#C5C1E4\">"
- html << "<img src=\"data:image/png;base64,#{Base64.encode64(png_image)}\">\n" if png_image
- html << self.link_urls
- html << "</p></pre></body></html>"
- html
- end
-
- def uri?
- URI.valid?(self)
- end
-end
-
-module Kernel
-
-=begin
- # overwrite backtick operator to catch system errors
- # Override raises an error if _cmd_ returns a non-zero exit status. CH: I do not understand this comment
- # Returns stdout if _cmd_ succeeds. Note that these are simply concatenated; STDERR is not inline. CH: I do not understand this comment
- def ` cmd
- stdout, stderr = ''
- status = Open4::popen4(cmd) do |pid, stdin_stream, stdout_stream, stderr_stream|
- stdout = stdout_stream.read
- stderr = stderr_stream.read
- end
- internal_server_error "`" + cmd + "` failed.\n" + stdout + stderr unless status.success?
- return stdout
- rescue
- internal_server_error $!.message
- end
-=end
-
- # @return [String] uri of task result, if task fails, an error according to task is raised
- def wait_for_task uri
- if URI.task?(uri)
- t = OpenTox::Task.new uri
- t.wait
- unless t.completed?
- error = OpenTox::RestClientWrapper.known_errors.select{|error| error[:code] == t.code}.first
- error_method = error ? error[:method] : :internal_server_error
- report = t.error_report
- error_message = report ? report[:message] : $!.message
- error_cause = report ? report[:errorCause] : nil
- Object.send(error_method,error_message,t.uri,error_cause)
- end
- uri = t.resultURI
- end
- uri
- end
-
-
-end
-module URI
-
- def self.compound? uri
- uri =~ /compound/ and URI.valid? uri
- end
-
- def self.task? uri
- uri =~ /task/ and URI.valid? uri
- end
-
- def self.dataset? uri
- uri =~ /dataset/ and URI.accessible? uri
- end
-
- def self.model? uri
- uri =~ /model/ and URI.accessible? uri
- end
-
- def self.ssl? uri
- URI.parse(uri).instance_of? URI::HTTPS
- end
-
- # @return [Boolean] checks if resource exists by making a HEAD-request
- def self.accessible?(uri)
- parsed_uri = URI.parse(uri + (OpenTox::RestClientWrapper.subjectid ? "?subjectid=#{CGI.escape OpenTox::RestClientWrapper.subjectid}" : ""))
- http_code = URI.task?(uri) ? 600 : 400
- http = Net::HTTP.new(parsed_uri.host, parsed_uri.port)
- unless (URI.ssl? uri) == true
- http = Net::HTTP.new(parsed_uri.host, parsed_uri.port)
- request = Net::HTTP::Head.new(parsed_uri.request_uri)
- http.request(request).code.to_i < http_code
- else
- http = Net::HTTP.new(parsed_uri.host, parsed_uri.port)
- http.use_ssl = true
- http.verify_mode = OpenSSL::SSL::VERIFY_NONE
- request = Net::HTTP::Head.new(parsed_uri.request_uri)
- http.request(request).code.to_i < http_code
- end
- rescue
- false
- end
-
- def self.valid? uri
- u = URI.parse(uri)
- u.scheme!=nil and u.host!=nil
- rescue URI::InvalidURIError
- false
- end
-
-end
diff --git a/lib/lazar.rb b/lib/lazar.rb
new file mode 100644
index 0000000..8831ba2
--- /dev/null
+++ b/lib/lazar.rb
@@ -0,0 +1,46 @@
+require 'rubygems'
+require "bundler/setup"
+require "rest-client"
+require 'yaml'
+require 'json'
+require 'logger'
+require 'mongoid'
+require 'rserve'
+
+# Mongo setup
+# TODO retrieve correct environment from Rack/Sinatra
+ENV["MONGOID_ENV"] ||= "development"
+# TODO remove config files, change default via ENV or directly in Mongoid class
+Mongoid.load!("#{ENV['HOME']}/.opentox/config/mongoid.yml")
+# TODO get Mongo::Client from Mongoid
+$mongo = Mongo::Client.new('mongodb://127.0.0.1:27017/opentox')
+# TODO same for GridFS
+$gridfs = $mongo.database.fs
+
+# R setup
+R = Rserve::Connection.new
+
+# Logger setup
+$logger = Logger.new STDOUT # STDERR did not work on my development machine (CH)
+$logger.level = Logger::DEBUG
+Mongo::Logger.logger = $logger
+Mongo::Logger.level = Logger::WARN
+#Mongoid.logger = $logger
+
+# OpenTox classes and includes
+CLASSES = ["Feature","Compound", "Dataset", "Validation", "CrossValidation"]# Algorithm and Models are modules
+
+[ # be aware of the require sequence as it affects class/method overwrites
+ "overwrite.rb",
+ "rest-client-wrapper.rb",
+ "error.rb",
+ "opentox.rb",
+ "feature.rb",
+ "compound.rb",
+ "dataset.rb",
+ "descriptor.rb",
+ #"algorithm.rb",
+ #"model.rb",
+ #"validation.rb"
+].each{ |f| require_relative f }
+
diff --git a/lib/model.rb b/lib/model.rb
deleted file mode 100644
index 2b90a46..0000000
--- a/lib/model.rb
+++ /dev/null
@@ -1,56 +0,0 @@
-module OpenTox
-
- module Model
-
- def feature_type
- unless @feature_type
- bad_request_error "Cannot determine feature type, dependent variable missing in model #{@uri}" unless metadata[RDF::OT.dependentVariables]
- @feature_type = OpenTox::Feature.new( metadata[RDF::OT.dependentVariables][0]).feature_type
- end
- @feature_type
- end
-
- def predicted_variable
- load_predicted_variables unless defined? @predicted_variable
- @predicted_variable
- end
-
- def predicted_confidence
- load_predicted_variables unless defined? @predicted_confidence
- @predicted_confidence
- end
-
- private
- def load_predicted_variables
- metadata[RDF::OT.predictedVariables].each do |f|
- feat = OpenTox::Feature.new( f)
- if feat.title =~ /confidence/
- @predicted_confidence = f
- else
- @predicted_variable = f unless @predicted_variable
- end
- end
- end
-
- class Generic
- include OpenTox
- include OpenTox::Algorithm
- include Model
-
- def self.find uri
- URI.accessible?(uri) ? self.new(uri) : nil
- end
-
- def predict params
- run params
- end
- end
-
- class Lazar < Generic
-
- def self.create params
- Lazar.new(File.join($algorithm[:uri], "lazar")).run params
- end
- end
- end
-end
diff --git a/lib/opentox-client.rb b/lib/opentox-client.rb
deleted file mode 100644
index e1e27c9..0000000
--- a/lib/opentox-client.rb
+++ /dev/null
@@ -1,52 +0,0 @@
-require 'rubygems'
-require "bundler/setup"
-require "rest-client"
-require 'yaml'
-require 'json'
-require 'logger'
-require 'mongoid'
-require 'rserve'
-
-# TODO store development/test, validation, production in separate databases
-ENV["MONGOID_ENV"] ||= "development"
-Mongoid.load!("#{ENV['HOME']}/.opentox/config/mongoid.yml")
-R = Rserve::Connection.new
-
-CLASSES = ["Feature","Compound", "Dataset", "Validation", "CrossValidation"]#, "Task", "Investigation"]
-#CLASSES = ["Feature", "Dataset", "Validation", "Task", "Investigation"]
-
-# Regular expressions for parsing classification data
-#TRUE_REGEXP = /^(true|active|1|1.0|tox|activating|carcinogen|mutagenic)$/i
-#FALSE_REGEXP = /^(false|inactive|0|0.0|low tox|deactivating|non-carcinogen|non-mutagenic)$/i
-
-[
- "overwrite.rb",
- "rest-client-wrapper.rb",
- "error.rb",
- #"authorization.rb",
- #"policy.rb",
- #"otlogger.rb",
- "opentox.rb",
- #"task.rb",
- "feature.rb",
- "compound.rb",
- #"data_entry.rb",
- "dataset.rb",
- #"algorithm.rb",
- #"model.rb",
- #"validation.rb"
-].each{ |f| require_relative f }
-
-#if defined?($aa) and $aa[:uri]
-# OpenTox::Authorization.authenticate($aa[:user],$aa[:password])
-# unauthorized_error "Failed to authenticate user \"#{$aa[:user]}\"." unless OpenTox::Authorization.is_token_valid(OpenTox::RestClientWrapper.subjectid)
-#end
-
-# defaults to stderr, may be changed to file output (e.g in opentox-service)
-$logger = Logger.new STDOUT #OTLogger.new(STDOUT) # STDERR did not work on my development machine (CH)
-$logger.level = Logger::DEBUG
-#Mongo::Logger.logger = $logger
-Mongo::Logger.level = Logger::WARN
-$mongo = Mongo::Client.new('mongodb://127.0.0.1:27017/opentox')
-$gridfs = $mongo.database.fs
-#Mongoid.logger = $logger
diff --git a/lib/otlogger.rb b/lib/otlogger.rb
deleted file mode 100644
index 0f0caa4..0000000
--- a/lib/otlogger.rb
+++ /dev/null
@@ -1,47 +0,0 @@
-
-# extend logger to add current source file, line-number and source location where the log command is called
-class OTLogger < Logger
-
- def pwd
- path = Dir.pwd.to_s
- index = path.rindex(/\//)
- return path if index==nil
- path[(index+1)..-1]
- end
-
- def trace()
- lines = caller(0)
- n = 2
- line = lines[n]
-
- while (line =~ /error.rb/ or line =~ /create/ or line =~ /#{File.basename(__FILE__)}/)
- n += 1
- line = lines[n]
- end
-
- index = line.rindex(/\/.*\.rb/)
- return line if index==nil
- line[index..-1]
- end
-
- def format(msg)
- pwd.ljust(18)+" :: "+msg.to_s+" :: "+trace
- end
-
- def debug(msg)
- super format(msg)
- end
-
- def info(msg)
- super format(msg)
- end
-
- def warn(msg)
- super format(msg)
- end
-
- def error(msg)
- super format(msg)
- end
-
-end
diff --git a/lib/policy.rb b/lib/policy.rb
deleted file mode 100644
index e5676ba..0000000
--- a/lib/policy.rb
+++ /dev/null
@@ -1,354 +0,0 @@
-module OpenTox
- require "rexml/document"
-
- #Module for policy-processing
- # @see also http://www.opentox.org/dev/apis/api-1.2/AA for opentox API specs
- # Class Policies corresponds to <policies> container of an xml-policy-file
- class Policies
-
- #Hash for policy objects see {Policy Policy}
- attr_accessor :policies, :name
-
- def initialize()
- @policies = {}
- end
-
- #create new policy instance with name
- # @param [String]name of the policy
- def new_policy(name)
- @policies[name] = Policy.new(name)
- end
-
- #drop a specific policy in a policies instance
- # @param [String]name of the policy
- # @return [Boolean]
- def drop_policy(name)
- return true if @policies.delete(name)
- end
-
- #drop all policies in a policies instance
- def drop_policies
- @policies.each do |name, policy|
- drop_policy(name)
- end
- return true
- end
-
- # @return [Array] set of arrays affected by policies
- def uris
- @policies.collect{ |k,v| v.uri }.flatten.uniq
- end
-
- #list all policy names in a policies instance
- # @return [Array]
- def names
- out = []
- @policies.each do |name, policy|
- out << name
- end
- return out
- end
-
- # Loads a default policy template in a policies instance
- # @param [String]user username in LDAP string of user policy: 'uid=<user>,ou=people,dc=opentox,dc=org'
- # @param [String]uri URI
- # @param [String]group groupname in LDAP string of group policy: 'cn=<group>,ou=groups,dc=opentox,dc=org'
- def load_default_policy(user, uri, group="member")
- template = case user
- when "guest", "anonymous" then "default_guest_policy"
- else "default_policy"
- end
- xml = get_xml_template(template)
- self.load_xml(xml)
- datestring = Time.now.strftime("%Y-%m-%d-%H-%M-%S-x") + rand(1000).to_s
-
- @policies["policy_user"].name = "policy_user_#{user}_#{datestring}"
- @policies["policy_user"].rule.uri = uri
- @policies["policy_user"].rule.name = "rule_user_#{user}_#{datestring}"
- @policies["policy_user"].subject.name = "subject_user_#{user}_#{datestring}"
- @policies["policy_user"].subject.value = "uid=#{user},ou=people,dc=opentox,dc=org"
- @policies["policy_user"].subject_group = "subjects_user_#{user}_#{datestring}"
-
- @policies["policy_group"].name = "policy_group_#{group}_#{datestring}"
- @policies["policy_group"].rule.uri = uri
- @policies["policy_group"].rule.name = "rule_group_#{group}_#{datestring}"
- @policies["policy_group"].subject.name = "subject_group_#{group}_#{datestring}"
- @policies["policy_group"].subject.value = "cn=#{group},ou=groups,dc=opentox,dc=org"
- @policies["policy_group"].subject_group = "subjects_#{group}_#{datestring}"
- return true
- end
-
- def get_xml_template(template)
- File.read(File.join(File.dirname(__FILE__), "templates/#{template}.xml"))
- end
-
- #loads a xml template
- def load_xml(xml)
- rexml = REXML::Document.new(xml)
- rexml.elements.each("Policies/Policy") do |pol| #Policies
- policy_name = pol.attributes["name"]
- new_policy(policy_name)
- #@policies[policy_name] = Policy.new(policy_name)
- rexml.elements.each("Policies/Policy[@name='#{policy_name}']/Rule") do |r| #Rules
- rule_name = r.attributes["name"]
- uri = rexml.elements["Policies/Policy[@name='#{policy_name}']/Rule[@name='#{rule_name}']/ResourceName"].attributes["name"]
- @policies[policy_name].rule.name = rule_name
- @policies[policy_name].uri = uri
- rexml.elements.each("Policies/Policy[@name='#{policy_name}']/Rule[@name='#{rule_name}']/AttributeValuePair") do |attribute_pairs|
- action=nil; value=nil;
- attribute_pairs.each_element do |elem|
- action = elem.attributes["name"] if elem.attributes["name"]
- value = elem.text if elem.text
- end
- if action and value
- case action
- when "GET"
- @policies[policy_name].rule.get = value
- when "POST"
- @policies[policy_name].rule.post = value
- when "PUT"
- @policies[policy_name].rule.put = value
- when "DELETE"
- @policies[policy_name].rule.delete = value
- end
- end
- end
- end
- rexml.elements.each("Policies/Policy[@name='#{policy_name}']/Subjects") do |subjects| #Subjects
- @policies[policy_name].subject_group = subjects.attributes["name"]
- rexml.elements.each("Policies/Policy[@name='#{policy_name}']/Subjects[@name='#{@policies[policy_name].subject_group}']/Subject") do |s| #Subject
- subject_name = s.attributes["name"]
- subject_type = s.attributes["type"]
- subject_value = rexml.elements["Policies/Policy[@name='#{policy_name}']/Subjects[@name='#{@policies[policy_name].subject_group}']/Subject[@name='#{subject_name}']/AttributeValuePair/Value"].text
- if subject_name and subject_type and subject_value
- @policies[policy_name].subject.name = subject_name
- @policies[policy_name].type = subject_type
- @policies[policy_name].value = subject_value
- end
- end
- end
- end
- end
-
- #generates xml from policies instance
- def to_xml
- doc = REXML::Document.new()
- doc << REXML::DocType.new("Policies", "PUBLIC \"-//Sun Java System Access Manager7.1 2006Q3\n Admin CLI DTD//EN\" \"jar://com/sun/identity/policy/policyAdmin.dtd\"")
- doc.add_element(REXML::Element.new("Policies"))
-
- @policies.each do |name, pol|
- policy = REXML::Element.new("Policy")
- policy.attributes["name"] = pol.name
- policy.attributes["referralPolicy"] = false
- policy.attributes["active"] = true
- rule = @policies[name].rule
- out_rule = REXML::Element.new("Rule")
- out_rule.attributes["name"] = rule.name
- servicename = REXML::Element.new("ServiceName")
- servicename.attributes["name"]="iPlanetAMWebAgentService"
- out_rule.add_element(servicename)
- rescourcename = REXML::Element.new("ResourceName")
- rescourcename.attributes["name"] = rule.uri
- out_rule.add_element(rescourcename)
-
- ["get","post","delete","put"].each do |act|
- if rule.method(act).call
- attribute = REXML::Element.new("Attribute")
- attribute.attributes["name"] = act.upcase
- attributevaluepair = REXML::Element.new("AttributeValuePair")
- attributevaluepair.add_element(attribute)
- attributevalue = REXML::Element.new("Value")
- attributevaluepair.add_element(attributevalue)
- attributevalue.add_text REXML::Text.new(rule.method(act).call)
- out_rule.add_element(attributevaluepair)
- end
- end
- policy.add_element(out_rule)
-
- subjects = REXML::Element.new("Subjects")
- subjects.attributes["name"] = pol.subject_group
- subjects.attributes["description"] = ""
- subj = @policies[name].subject.name
- subject = REXML::Element.new("Subject")
- subject.attributes["name"] = pol.subject.name
- subject.attributes["type"] = pol.subject.type
- subject.attributes["includeType"] = "inclusive"
- attributevaluepair = REXML::Element.new("AttributeValuePair")
- attribute = REXML::Element.new("Attribute")
- attribute.attributes["name"] = "Values"
- attributevaluepair.add_element(attribute)
- attributevalue = REXML::Element.new("Value")
- attributevalue.add_text REXML::Text.new(pol.subject.value)
- attributevaluepair.add_element(attributevalue)
- subject.add_element(attributevaluepair)
- subjects.add_element(subject)
- policy.add_element(subjects)
- doc.root.add_element(policy)
- end
- out = ""
- doc.write(out, 2)
- return out
- end
-
- end
-
- #single policy in a {Policies Policies} instance
- class Policy
-
- attr_accessor :name, :rule, :subject_group, :subject, :value, :type, :uri, :group, :user
-
- def initialize(name)
- @name = name
- @rule = Rule.new("#{name}_rule", nil)
- @subject_group = "#{name}_subjects"
- @subject = Subject.new("#{name}_subject", nil, nil)
- end
-
- # Subject type LDAPUsers or LDAPGroups
- # @return [String]
- def type
- @subject.type
- end
-
- # Set subject type <LDAPUsers, LDAPGroups>
- # @param type [String] the subjecttype
- def type=(type)
- @subject.type = type
- end
-
- # returns LDAP Distinguished Name (DN) e.g. uid=username,ou=people,dc=opentox,dc=org or cn=membergroup,ou=groups,dc=opentox,dc=org
- def value
- @subject.value
- end
-
- # sets LDAP Distinguished Name (DN) for policy e.g.
- # @param value [String] LDAPString
- def value=(value)
- @subject.value = value
- end
-
- # uri affected by policy
- # @return [String] uri affected by policy
- def uri
- @rule.uri
- end
-
- # sets uri affected by policy
- # @param uri [String] set URI
- def uri=(uri)
- @rule.uri = uri
- end
-
- # Get the groupname from within the LDAP Distinguished Name (DN)
- def group
- return false if !value && type != "LDAPGroups"
- value.split(",").each{|part| return part.gsub("cn=","") if part.match("cn=")}
- end
-
- # Get the username from within the LDAP Distinguished Name (DN)
- def user
- return false if !value && type != "LDAPUsers"
- value.split(",").each{|part| return part.gsub("uid=","") if part.match("uid=")}
- end
-
- # helper method sets value and type to opentox LDAP Distinguished Name (DN) of a user
- # @param username [String] set a username into LDAP DN
- def set_ot_user(username)
- self.value = "uid=#{username},ou=people,dc=opentox,dc=org"
- self.type = "LDAPUsers"
- true
- end
-
- # @param groupname [String] Username set a groupname into LDAP DN
- def set_ot_group(groupname)
- self.value = "cn=#{groupname},ou=groups,dc=opentox,dc=org"
- self.type = "LDAPGroups"
- true
- end
-
- # policyrule
- # sets the permission for REST actions (GET, POST, PUT, DELETE) of a specific URI to allow/deny/nil
- class Rule
-
- attr_accessor :name, :uri, :get, :post, :put, :delete, :read, :readwrite
-
- def initialize(name, uri)
- @name = name
- @uri = uri
- end
-
- #Set Rule attribute for request-method GET
- # @param value [String] (allow,deny,nil)
- def get=(value)
- @get = check_value(value, @get)
- end
-
- #Set Rule attribute for request-method POST
- # @param [String]value (allow,deny,nil)
- def post=(value)
- @post = check_value(value, @post)
- end
-
- #Set Rule attribute for request-method DELETE
- # @param [String]value (allow,deny,nil)
- def delete=(value)
- @delete = check_value(value, @delete)
- end
-
- #Set Rule attribute for request-method PUT
- # @param [String]value (allow,deny,nil)
- def put=(value)
- @put = check_value(value, @put)
- end
-
- # read getter method
- def read
- return true if @get == "allow" && (@put == "deny" || !@put) && (@post == "deny" || !@post)
- end
-
- # readwrite getter method
- def readwrite
- return true if @get == "allow" && @put == "allow" && @post == "allow"
- end
-
- # Set(true case) or remove read(GET=allow) permissions.
- # @param [Boolean]value (true,false)
- def read=(value)
- if value
- @get = "allow"; @put = nil; @post = nil
- else
- @get = nil; @put = nil; @post = nil
- end
- end
-
- # Set(true case) or remove readwrite(GET=allow,POST=allow,PUT=allow) permissions.
- # @param [Boolean]value (true,false)
- def readwrite=(value)
- if value
- @get = "allow"; @put = "allow"; @post = "allow"
- else
- @get = nil; @put = nil; @post = nil
- end
- end
-
- private
- #checks if value is allow, deny or nil. returns old value if not valid.
- def check_value(new_value, old_value)
- return (new_value=="allow" || new_value=="deny" || new_value==nil) ? new_value : old_value
- end
- end
-
- # Subject of a policy
- # name(subjectname), type('LDAPUsers' or 'LDAPGroups'), value(LDAP DN e.G.:'uid=guest,ou=people,dc=opentox,dc=org')
- class Subject
-
- attr_accessor :name, :type, :value
-
- def initialize(name, type, value)
- @name = name
- @type = type
- @value = value
- end
- end
- end
-end
diff --git a/lib/task.rb b/lib/task.rb
deleted file mode 100644
index cd2dd92..0000000
--- a/lib/task.rb
+++ /dev/null
@@ -1,142 +0,0 @@
-# TODO: task seems to run twice, see fminser tests
-# TODO: do we need tasks for internal use
-DEFAULT_TASK_MAX_DURATION = 36000
-module OpenTox
- # TODO: fix error reports
- # TODO: fix field names and overwrite accessors
-
- # Class for handling asynchronous tasks
- class Task
- include Mongoid::Document
- include Mongoid::Timestamps
-
- field :creator, type: String
- field :percentageCompleted, type: Float
- field :error_code, type: Integer # workaround name, cannot overwrite accessors in current mongoid version
- field :finished, type: Time # workaround name, cannot overwrite accessors in current mongoid version
- # TODO
- field :result_type, type: String
- field :result_id, type: BSON::ObjectId
- field :report, type: String
- field :pid, type: Integer
- field :observer_pid, type: Integer
-
- def self.run(description, creator=nil)
-
- task = Task.new
- task[:description] = description.to_s
- task[:creator] = creator.to_s
- task[:percentageCompleted] = 0
- task[:error_code] = 202
- task.save
-
- pid = fork do
- begin
- task.completed yield
- rescue => e
- # wrap non-opentox-errors first
- e = OpenTox::Error.new(500,e.message,nil,e.backtrace) unless e.is_a?(OpenTox::Error)
- $logger.error "error in task #{task.id} created by #{creator}" # creator is not logged because error is logged when thrown
- task.update(:report => e.metadata, :error_code => e.http_code, :finished => Time.now)
- task.kill
- end
- end
- Process.detach(pid)
- task[:pid] = pid
-
- # watch if task has been cancelled
- observer_pid = fork do
- task.wait
- begin
- Process.kill(9,task[:pid]) if task.cancelled?
- rescue
- $logger.warn "Could not kill process of task #{task.id}, pid: #{task[:pid]}"
- end
- end
- Process.detach(observer_pid)
- task[:observer_pid] = observer_pid
- task
-
- end
-
- def kill
- Process.kill(9,task[:pid])
- Process.kill(9,task[:observer_pid])
- rescue # no need to raise an exception if processes are not running
- end
-
- def cancel
- kill
- update_attributes(:error_code => 503, :finished => Time.now)
- end
-
- def completed(result)
- update_attributes(:error_code => 200, :finished => Time.now, :percentageCompleted => 100, :result_type => result.type, :result_id => result.id)
- end
-
- # waits for a task, unless time exceeds or state is no longer running
- def wait
- start_time = Time.new
- due_to_time = start_time + DEFAULT_TASK_MAX_DURATION
- dur = 0.2
- while running?
- sleep dur
- dur = [[(Time.new - start_time)/20.0,0.3].max,300.0].min
- request_timeout_error "max wait time exceeded ("+DEFAULT_TASK_MAX_DURATION.to_s+"sec), task: '"+id.to_s+"'" if (Time.new > due_to_time)
- end
- end
-
- end
-
- def error_report
- OpenTox::Task.find(id).report
- end
-
- def code
- OpenTox::Task.find(id).error_code
- end
-
- def result
- c = OpenTox::Task.find(id).result_type.downcase.to_sym
- rid = OpenTox::Task.find(id).result_id
- p c, rid
- p $mongo[collection].all
- $mongo[collection].find(rid).first
- end
-
- def finished_at
- OpenTox::Task.find(id).finished
- end
-
- def running?
- code == 202
- end
-
- def cancelled?
- code == 503
- end
-
- def completed?
- code == 200
- end
-
- def error?
- code >= 400 and code != 503
- end
-
- # Check status of a task
- # @return [String] Status
- def status
- case code
- when 202
- "Running"
- when 200
- "Completed"
- when 503
- "Cancelled"
- else
- "Error"
- end
- end
-
-end
diff --git a/lib/templates/default_guest_policy.xml b/lib/templates/default_guest_policy.xml
deleted file mode 100644
index a778070..0000000
--- a/lib/templates/default_guest_policy.xml
+++ /dev/null
@@ -1,53 +0,0 @@
-<!DOCTYPE Policies PUBLIC "-//Sun Java System Access Manager7.1 2006Q3
- Admin CLI DTD//EN" "jar://com/sun/identity/policy/policyAdmin.dtd">
-
-<Policies>
-<Policy name="policy_user" referralPolicy="false" active="true">
- <Rule name="rule_user">
- <ServiceName name="iPlanetAMWebAgentService" />
- <ResourceName name="uri"/>
- <AttributeValuePair>
- <Attribute name="GET" />
- <Value>allow</Value>
- </AttributeValuePair>
- <AttributeValuePair>
- <Attribute name="POST" />
- <Value>allow</Value>
- </AttributeValuePair>
- <AttributeValuePair>
- <Attribute name="PUT" />
- <Value>allow</Value>
- </AttributeValuePair>
- <AttributeValuePair>
- <Attribute name="DELETE" />
- <Value>allow</Value>
- </AttributeValuePair>
- </Rule>
- <Subjects name="subjects_user" description="">
- <Subject name="subject_user" type="LDAPUsers" includeType="inclusive">
- <AttributeValuePair>
- <Attribute name="Values"/>
- <Value>uid=guest,ou=people,dc=opentox,dc=org</Value>
- </AttributeValuePair>
- </Subject>
- </Subjects>
-</Policy>
-<Policy name="policy_group" referralPolicy="false" active="true">
- <Rule name="rule_group">
- <ServiceName name="iPlanetAMWebAgentService" />
- <ResourceName name="uri"/>
- <AttributeValuePair>
- <Attribute name="GET" />
- <Value>allow</Value>
- </AttributeValuePair>
- </Rule>
- <Subjects name="subjects_group" description="">
- <Subject name="subject_group" type="LDAPGroups" includeType="inclusive">
- <AttributeValuePair>
- <Attribute name="Values"/>
- <Value>cn=member,ou=groups,dc=opentox,dc=org</Value>
- </AttributeValuePair>
- </Subject>
- </Subjects>
-</Policy>
-</Policies>
diff --git a/lib/templates/default_policy.xml b/lib/templates/default_policy.xml
deleted file mode 100644
index a778070..0000000
--- a/lib/templates/default_policy.xml
+++ /dev/null
@@ -1,53 +0,0 @@
-<!DOCTYPE Policies PUBLIC "-//Sun Java System Access Manager7.1 2006Q3
- Admin CLI DTD//EN" "jar://com/sun/identity/policy/policyAdmin.dtd">
-
-<Policies>
-<Policy name="policy_user" referralPolicy="false" active="true">
- <Rule name="rule_user">
- <ServiceName name="iPlanetAMWebAgentService" />
- <ResourceName name="uri"/>
- <AttributeValuePair>
- <Attribute name="GET" />
- <Value>allow</Value>
- </AttributeValuePair>
- <AttributeValuePair>
- <Attribute name="POST" />
- <Value>allow</Value>
- </AttributeValuePair>
- <AttributeValuePair>
- <Attribute name="PUT" />
- <Value>allow</Value>
- </AttributeValuePair>
- <AttributeValuePair>
- <Attribute name="DELETE" />
- <Value>allow</Value>
- </AttributeValuePair>
- </Rule>
- <Subjects name="subjects_user" description="">
- <Subject name="subject_user" type="LDAPUsers" includeType="inclusive">
- <AttributeValuePair>
- <Attribute name="Values"/>
- <Value>uid=guest,ou=people,dc=opentox,dc=org</Value>
- </AttributeValuePair>
- </Subject>
- </Subjects>
-</Policy>
-<Policy name="policy_group" referralPolicy="false" active="true">
- <Rule name="rule_group">
- <ServiceName name="iPlanetAMWebAgentService" />
- <ResourceName name="uri"/>
- <AttributeValuePair>
- <Attribute name="GET" />
- <Value>allow</Value>
- </AttributeValuePair>
- </Rule>
- <Subjects name="subjects_group" description="">
- <Subject name="subject_group" type="LDAPGroups" includeType="inclusive">
- <AttributeValuePair>
- <Attribute name="Values"/>
- <Value>cn=member,ou=groups,dc=opentox,dc=org</Value>
- </AttributeValuePair>
- </Subject>
- </Subjects>
-</Policy>
-</Policies>
diff --git a/lib/unique_descriptors.rb b/lib/unique_descriptors.rb
new file mode 100644
index 0000000..676f34a
--- /dev/null
+++ b/lib/unique_descriptors.rb
@@ -0,0 +1,120 @@
+# set of non redundant descriptors, faster algorithms are preferred
+# TODO:
+# select logP algorithm
+# select l5 algorithm
+# use smarts matcher for atom counts
+# check correlations
+UNIQUEDESCRIPTORS = [
+ "Openbabel.abonds", #Number of aromatic bonds
+ "Openbabel.atoms", #Number of atoms
+ "Openbabel.bonds", #Number of bonds
+ "Openbabel.dbonds", #Number of double bonds
+ "Openbabel.HBA1", #Number of Hydrogen Bond Acceptors 1 (JoelLib)
+ "Openbabel.HBA2", #Number of Hydrogen Bond Acceptors 2 (JoelLib)
+ "Openbabel.HBD", #Number of Hydrogen Bond Donors (JoelLib)
+ "Openbabel.L5", #Lipinski Rule of Five
+ "Openbabel.logP", #octanol/water partition coefficient
+ "Openbabel.MP", #Melting point
+ "Openbabel.MR", #molar refractivity
+ "Openbabel.MW", #Molecular Weight filter
+ "Openbabel.nF", #Number of Fluorine Atoms
+ "Openbabel.sbonds", #Number of single bonds
+ "Openbabel.tbonds", #Number of triple bonds
+ "Openbabel.TPSA", #topological polar surface area
+ "Cdk.ALOGP", #Calculates atom additive logP and molar refractivity values as described by Ghose and Crippen and
+ "Cdk.APol", #Descriptor that calculates the sum of the atomic polarizabilities (including implicit hydrogens).
+ "Cdk.AcidicGroupCount", #Returns the number of acidic groups.
+ "Cdk.AminoAcidCount", #Returns the number of amino acids found in the system
+ #"Cdk.AromaticAtomsCount", #Descriptor based on the number of aromatic atoms of a molecule.
+ #"Cdk.AromaticBondsCount", #Descriptor based on the number of aromatic bonds of a molecule.
+ #"Cdk.AtomCount", #Descriptor based on the number of atoms of a certain element type.
+ "Cdk.AutocorrelationCharge", #The Moreau-Broto autocorrelation descriptors using partial charges
+ "Cdk.AutocorrelationMass", #The Moreau-Broto autocorrelation descriptors using atomic weight
+ "Cdk.AutocorrelationPolarizability", #The Moreau-Broto autocorrelation descriptors using polarizability
+ "Cdk.BCUT", #Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .
+ "Cdk.BPol", #Descriptor that calculates the sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens).
+ "Cdk.BasicGroupCount", #Returns the number of basic groups.
+ #"Cdk.BondCount", #Descriptor based on the number of bonds of a certain bond order.
+ "Cdk.CPSA", #A variety of descriptors combining surface area and partial charge information
+ "Cdk.CarbonTypes", #Characterizes the carbon connectivity in terms of hybridization
+ "Cdk.ChiChain", #Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6
+ "Cdk.ChiCluster", #Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7
+ "Cdk.ChiPathCluster", #Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6
+ "Cdk.ChiPath", #Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7
+ "Cdk.EccentricConnectivityIndex", #A topological descriptor combining distance and adjacency information.
+ "Cdk.FMF", #Descriptor characterizing molecular complexity in terms of its Murcko framework
+ "Cdk.FragmentComplexity", #Class that returns the complexity of a system. The complexity is defined as @cdk.cite{Nilakantan06}
+ "Cdk.GravitationalIndex", #Descriptor characterizing the mass distribution of the molecule.
+ #"Cdk.HBondAcceptorCount", #Descriptor that calculates the number of hydrogen bond acceptors.
+ #"Cdk.HBondDonorCount", #Descriptor that calculates the number of hydrogen bond donors.
+ "Cdk.HybridizationRatio", #Characterizes molecular complexity in terms of carbon hybridization states.
+ "Cdk.IPMolecularLearning", #Descriptor that evaluates the ionization potential.
+ "Cdk.KappaShapeIndices", #Descriptor that calculates Kier and Hall kappa molecular shape indices.
+ "Cdk.KierHallSmarts", #Counts the number of occurrences of the E-state fragments
+ "Cdk.LargestChain", #Returns the number of atoms in the largest chain
+ "Cdk.LargestPiSystem", #Returns the number of atoms in the largest pi chain
+ "Cdk.LengthOverBreadth", #Calculates the ratio of length to breadth.
+ "Cdk.LongestAliphaticChain", #Returns the number of atoms in the longest aliphatic chain
+ "Cdk.MDE", #Evaluate molecular distance edge descriptors for C, N and O
+ "Cdk.MannholdLogP", #Descriptor that calculates the LogP based on a simple equation using the number of carbons and hetero atoms .
+ "Cdk.MomentOfInertia", #Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.
+ "Cdk.PetitjeanNumber", #Descriptor that calculates the Petitjean Number of a molecule.
+ "Cdk.PetitjeanShapeIndex", #The topological and geometric shape indices described Petitjean and Bath et al. respectively. Both measure the anisotropy in a molecule.
+ "Cdk.RotatableBondsCount", #Descriptor that calculates the number of nonrotatable bonds on a molecule.
+ #"Cdk.RuleOfFive", #This Class contains a method that returns the number failures of the Lipinski's Rule Of Five.
+ #"Cdk.TPSA", #Calculation of topological polar surface area based on fragment contributions .
+ "Cdk.VABC", #Describes the volume of a molecule.
+ "Cdk.VAdjMa", #Descriptor that calculates the vertex adjacency information of a molecule.
+ "Cdk.WHIM", #Holistic descriptors described by Todeschini et al .
+ #"Cdk.Weight", #Descriptor based on the weight of atoms of a certain element type. If no element is specified, the returned value is the Molecular Weight
+ "Cdk.WeightedPath", #The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.
+ "Cdk.WienerNumbers", #This class calculates Wiener path number and Wiener polarity number.
+ "Cdk.XLogP", #Prediction of logP based on the atom-type method called XLogP.
+ "Cdk.ZagrebIndex", #The sum of the squared atom degrees of all heavy atoms.
+ "Joelib.count.NumberOfS", #no description available
+ "Joelib.count.NumberOfP", #no description available
+ "Joelib.count.NumberOfO", #no description available
+ "Joelib.count.NumberOfN", #no description available
+ #"Joelib.count.AromaticBonds", #no description available
+ "Joelib.count.NumberOfI", #no description available
+ "Joelib.count.NumberOfF", #no description available
+ "Joelib.count.NumberOfC", #no description available
+ "Joelib.count.NumberOfB", #no description available
+ "Joelib.count.HydrophobicGroups", #no description available
+ #"Joelib.KierShape3", #no description available
+ #"Joelib.KierShape2", #no description available
+ #"Joelib.KierShape1", #no description available
+ #"Joelib.count.AcidicGroups", #no description available
+ "Joelib.count.AliphaticOHGroups", #no description available
+ #"Joelib.count.NumberOfAtoms", #no description available
+ "Joelib.TopologicalRadius", #no description available
+ "Joelib.GeometricalShapeCoefficient", #no description available
+ #"Joelib.MolecularWeight", #no description available
+ "Joelib.FractionRotatableBonds", #no description available
+ #"Joelib.count.HBD2", #no description available
+ #"Joelib.count.HBD1", #no description available
+ "Joelib.LogP", #no description available
+ "Joelib.GraphShapeCoefficient", #no description available
+ "Joelib.count.BasicGroups", #no description available
+ #"Joelib.count.RotatableBonds", #no description available
+ "Joelib.count.HeavyBonds", #no description available
+ "Joelib.PolarSurfaceArea", #no description available
+ #"Joelib.ZagrebIndex1", #no description available
+ "Joelib.GeometricalRadius", #no description available
+ "Joelib.count.SO2Groups", #no description available
+ "Joelib.count.AromaticOHGroups", #no description available
+ "Joelib.GeometricalDiameter", #no description available
+ #"Joelib.MolarRefractivity", #no description available
+ "Joelib.count.NumberOfCl", #no description available
+ "Joelib.count.OSOGroups", #no description available
+ "Joelib.count.NumberOfBr", #no description available
+ "Joelib.count.NO2Groups", #no description available
+ "Joelib.count.HeteroCycles", #no description available
+ #"Joelib.count.HBA2", #no description available
+ #"Joelib.count.HBA1", #no description available
+ #"Joelib.count.NumberOfBonds", #no description available
+ "Joelib.count.SOGroups", #no description available
+ "Joelib.TopologicalDiameter", #no description available
+ "Joelib.count.NumberOfHal", #no description available
+
+].sort
diff --git a/lib/validation.rb b/lib/validation.rb
deleted file mode 100644
index deba1e3..0000000
--- a/lib/validation.rb
+++ /dev/null
@@ -1,348 +0,0 @@
-require "yaml"
-
-module OldOpenTox
- attr_accessor :metadata, :uri
-
- def initialize(uri=nil)
- @metadata = {}
- self.uri = uri if uri
- end
-
- # loads metadata via yaml
- def load_metadata
- yaml = OpenTox::RestClientWrapper.get(uri,nil,{:accept => "application/x-yaml"})
- @metadata = YAML.load(yaml)
- end
-
- def delete
- OpenTox::RestClientWrapper.delete @uri.to_s
- end
-end
-
-module OpenTox
-
- class Validation
- include OldOpenTox
-
- # find validation, raises error if not found
- # @param [String] uri
- # @return [OpenTox::Validation]
- def self.find( uri )
- val = Validation.new(uri)
- val.load_metadata
- val
- end
-
- # returns a filtered list of validation uris
- # @param params [Hash,optional] validation-params to filter the uris (could be model, training_dataset, ..)
- # @return [Array]
- def self.list( params={} )
- filter_string = ""
- params.each do |k,v|
- filter_string += (filter_string.length==0 ? "?" : "&")
- v = v.to_s.gsub(/;/, "%3b") if v.to_s =~ /;/
- filter_string += k.to_s+"="+v.to_s
- end
- (OpenTox::RestClientWrapper.get($validation[:uri]+filter_string).split("\n"))
- end
-
- # creates a training test split validation, waits until it finishes, may take some time
- # @param [Hash] params (required:algorithm_uri,dataset_uri,prediction_feature, optional:algorithm_params,split_ratio(0.67),random_seed(1))
- # @param [OpenTox::Task,optional] waiting_task (can be a OpenTox::Subtask as well), progress is updated accordingly
- # @return [OpenTox::Validation]
- def self.create_training_test_split( params, waiting_task=nil )
- uri = OpenTox::RestClientWrapper.post( File.join($validation[:uri],"training_test_split"),
- params,{:content_type => "text/uri-list"},waiting_task )
- Validation.new(wait_for_task(uri))
- end
-
- # creates a training test validation, waits until it finishes, may take some time
- # @param [Hash] params (required:algorithm_uri,training_dataset_uri,prediction_feature,test_dataset_uri,optional:algorithm_params)
- # @param [OpenTox::Task,optional] waiting_task (can be a OpenTox::Subtask as well), progress is updated accordingly
- # @return [OpenTox::Validation]
- def self.create_training_test_validation( params, waiting_task=nil )
- uri = OpenTox::RestClientWrapper.post( File.join($validation[:uri],"training_test_validation"),
- params,{:content_type => "text/uri-list"},waiting_task )
- Validation.new(wait_for_task(uri))
- end
-
- # creates a bootstrapping validation, waits until it finishes, may take some time
- # @param [Hash] params (required:algorithm_uri,dataset_uri,prediction_feature, optional:algorithm_params,random_seed(1))
- # @param [OpenTox::Task,optional] waiting_task (can be a OpenTox::Subtask as well), progress is updated accordingly
- # @return [OpenTox::Validation]
- def self.create_bootstrapping_validation( params, waiting_task=nil )
- uri = OpenTox::RestClientWrapper.post( File.join($validation[:uri],"bootstrapping"),
- params,{:content_type => "text/uri-list"},waiting_task )
- Validation.new(wait_for_task(uri))
- end
-
- # looks for report for this validation, creates a report if no report is found
- # @param [OpenTox::Task,optional] waiting_task (can be a OpenTox::Subtask as well), progress is updated accordingly
- # @return [String] report uri
- def find_or_create_report( waiting_task=nil )
- @report = ValidationReport.find_for_validation(@uri) unless @report
- @report = ValidationReport.create(@uri, waiting_task) unless @report
- @report.uri
- end
-
- # creates a validation object from crossvaldiation statistics, raise error if not found
- # (as crossvaldiation statistics are returned as an average valdidation over all folds)
- # @param crossvalidation_uri [String] crossvalidation uri
- # @return [OpenTox::Validation]
- def self.from_cv_statistics( crossvalidation_uri )
- find( File.join(crossvalidation_uri, 'statistics') )
- end
-
- # returns confusion matrix as array, predicted values are in rows
- # @example
- # [[nil,"active","moderate","inactive"],["active",1,3,99],["moderate",4,2,8],["inactive",3,8,6]]
- # -> 99 inactive compounds have been predicted as active
- def confusion_matrix
- raise "no classification statistics, probably a regression valdiation" unless @metadata[RDF::OT.classificationStatistics]
- matrix = @metadata[RDF::OT.classificationStatistics][RDF::OT.confusionMatrix][RDF::OT.confusionMatrixCell]
- values = matrix.collect{|cell| cell[RDF::OT.confusionMatrixPredicted]}.uniq
- table = [[nil]+values]
- values.each do |c|
- table << [c]
- values.each do |r|
- matrix.each do |cell|
- if cell[RDF::OT.confusionMatrixPredicted]==c and cell[RDF::OT.confusionMatrixActual]==r
- table[-1] << cell[RDF::OT.confusionMatrixValue].to_f
- break
- end
- end
- end
- end
- table
- end
-
- # filters the validation-predictions and returns validation-metadata with filtered statistics
- # @param min_confidence [Float] predictions with confidence < min_confidence are filtered out
- # @param min_num_predictions [Integer] optional, additional param to min_confidence, the top min_num_predictions are selected, even if confidence to low
- # @param max_num_predictions [Integer] returns the top max_num_predictions (with the highest confidence), not compatible to min_confidence
- # return [Hash] metadata
- def filter_metadata( min_confidence, min_num_predictions=nil, max_num_predictions=nil )
- conf = min_confidence ? "min_confidence=#{min_confidence}" : nil
- min = min_num_predictions ? "min_num_predictions=#{min_num_predictions}" : nil
- max = max_num_predictions ? "max_num_predictions=#{max_num_predictions}" : nil
- YAML.load(OpenTox::RestClientWrapper.get("#{@uri}?#{[conf,min,max].compact.join("&")}",nil,{:accept => "application/x-yaml"}))
- end
-
- # returns probability-distribution for a given prediction
- # it takes all predictions into account that have a confidence value that is >= confidence and that have the same predicted value
- # (minimum 12 predictions with the hightest confidence are selected (even if the confidence is lower than the given param)
- #
- # @param confidence [Float] confidence value (between 0 and 1)
- # @param prediction [String] predicted value
- # @return [Hash] see example
- # @example
- # Example 1:
- # validation.probabilities(0.3,"active")
- # -> { :min_confidence=>0.32, :num_predictions=>20, :probs=>{"active"=>0.7, "moderate"=>0.25 "inactive"=>0.05 } }
- # there have been 20 "active" predictions with confidence >= 0.3, 70 percent of them beeing correct
- #
- # Example 2:
- # validation.probabilities(0.8,"active")
- # -> { :min_confidence=>0.45, :num_predictions=>12, :probs=>{"active"=>0.9, "moderate"=>0.1 "inactive"=>0 } }
- # the given confidence value was to high (i.e. <12 predictions with confidence value >= 0.8)
- # the top 12 "active" predictions have a min_confidence of 0.45, 90 percent of them beeing correct
- #
- def probabilities( confidence, prediction )
- YAML.load(OpenTox::RestClientWrapper.get(@uri+"/probabilities?prediction="+prediction.to_s+"&confidence="+confidence.to_s,nil,
- {:accept => "application/x-yaml"}))
- end
- end
-
- class Crossvalidation
- include OldOpenTox
-
- attr_reader :report
-
- # find crossvalidation, raises error if not found
- # @param [String] uri
- # @return [OpenTox::Crossvalidation]
- def self.find( uri )
- cv = Crossvalidation.new(uri)
- cv.load_metadata
- cv
- end
-
- # returns a filtered list of crossvalidation uris
- # @param params [Hash,optional] crossvalidation-params to filter the uris (could be algorithm, dataset, ..)
- # @return [Array]
- def self.list( params={} )
- filter_string = ""
- params.each do |k,v|
- filter_string += (filter_string.length==0 ? "?" : "&")
- v = v.to_s.gsub(/;/, "%3b") if v.to_s =~ /;/
- filter_string += k.to_s+"="+v.to_s
- end
- (OpenTox::RestClientWrapper.get(File.join($validation[:uri],"crossvalidation")+filter_string).split("\n"))
- end
-
- # creates a crossvalidations, waits until it finishes, may take some time
- # @param [Hash] params (required:algorithm_uri,dataset_uri,prediction_feature, optional:algorithm_params,num_folds(10),random_seed(1),stratified(false))
- # @param [OpenTox::Task,optional] waiting_task (can be a OpenTox::Subtask as well), progress is updated accordingly
- # @return [OpenTox::Crossvalidation]
- def self.create( params, waiting_task=nil )
- uri = OpenTox::RestClientWrapper.post( File.join($validation[:uri],"crossvalidation"),
- params,{:content_type => "text/uri-list"},waiting_task )
- uri = wait_for_task(uri)
- Crossvalidation.new(uri)
- end
-
- # looks for report for this crossvalidation, creates a report if no report is found
- # @param [OpenTox::Task,optional] waiting_task (can be a OpenTox::Subtask as well), progress is updated accordingly
- # @return [String] report uri
- def find_or_create_report( waiting_task=nil )
- @report = CrossvalidationReport.find_for_crossvalidation(@uri) unless @report
- @report = CrossvalidationReport.create(@uri, waiting_task) unless @report
- @report.uri
- end
-
- # loads metadata via yaml from crossvalidation object
- # fields (like for example the validations) can be acces via validation.metadata[RDF::OT.validation]
- def load_metadata
- @metadata = YAML.load(OpenTox::RestClientWrapper.get(uri,nil,{:accept => "application/x-yaml"}))
- end
-
- # returns a Validation object containing the statistics of the crossavlidation
- def statistics
- Validation.from_cv_statistics( @uri )
- end
-
- # documentation see OpenTox::Validation.probabilities
- def probabilities( confidence, prediction )
- YAML.load(OpenTox::RestClientWrapper.get(@uri+"/statistics/probabilities?prediction="+prediction.to_s+"&confidence="+confidence.to_s,nil,
- {:accept => "application/x-yaml"}))
- end
-
- end
-
- class ValidationReport
- include OldOpenTox
-
- # finds ValidationReport via uri, raises error if not found
- # @param [String] uri
- # @return [OpenTox::ValidationReport]
- def self.find( uri )
- OpenTox::RestClientWrapper.get(uri)
- rep = ValidationReport.new(uri)
- rep.load_metadata
- rep
- end
-
- # finds ValidationReport for a particular validation
- # @param validation_uri [String] crossvalidation uri
- # @return [OpenTox::ValidationReport] nil if no report found
- def self.find_for_validation( validation_uri )
- uris = RestClientWrapper.get(File.join($validation[:uri],
- "/report/validation?validation="+validation_uri)).chomp.split("\n")
- uris.size==0 ? nil : ValidationReport.new(uris[-1])
- end
-
- # creates a validation report via validation
- # @param validation_uri [String] validation uri
- # @param params [Hash] params addiditonal possible
- # (min_confidence, params={}, min_num_predictions, max_num_predictions)
- # @param waiting_task [OpenTox::Task,optional] (can be a OpenTox::Subtask as well), progress is updated accordingly
- # @return [OpenTox::ValidationReport]
- def self.create( validation_uri, params={}, waiting_task=nil )
- params = {} if params==nil
- bad_request_error "params is no hash" unless params.is_a?(Hash)
- params[:validation_uris] = validation_uri
- uri = RestClientWrapper.post(File.join($validation[:uri],"/report/validation"),
- params, {}, waiting_task )
- uri = wait_for_task(uri)
- ValidationReport.new(uri)
- end
-
- end
-
- class CrossvalidationReport
- include OldOpenTox
-
- # finds CrossvalidationReport via uri, raises error if not found
- # @param [String] uri
- # @return [OpenTox::CrossvalidationReport]
- def self.find( uri )
- OpenTox::RestClientWrapper.get(uri)
- rep = CrossvalidationReport.new(uri)
- rep.load_metadata
- rep
- end
-
- # finds CrossvalidationReport for a particular crossvalidation
- # @param crossvalidation_uri [String] crossvalidation uri
- # @return [OpenTox::CrossvalidationReport] nil if no report found
- def self.find_for_crossvalidation( crossvalidation_uri )
- uris = RestClientWrapper.get(File.join($validation[:uri],
- "/report/crossvalidation?crossvalidation="+crossvalidation_uri)).chomp.split("\n")
- uris.size==0 ? nil : CrossvalidationReport.new(uris[-1])
- end
-
- # creates a crossvalidation report via crossvalidation
- # @param crossvalidation_uri [String] crossvalidation uri
- # @param waiting_task [OpenTox::Task,optional] (can be a OpenTox::Subtask as well), progress is updated accordingly
- # @return [OpenTox::CrossvalidationReport]
- def self.create( crossvalidation_uri, waiting_task=nil )
- uri = RestClientWrapper.post(File.join($validation[:uri],"/report/crossvalidation"),
- { :validation_uris => crossvalidation_uri }, {}, waiting_task )
- uri = wait_for_task(uri)
- CrossvalidationReport.new(uri)
- end
- end
-
-
- class AlgorithmComparisonReport
- include OldOpenTox
-
- # finds AlgorithmComparisonReport via uri, raises error if not found
- # @param [String] uri
- # @return [OpenTox::CrossvalidationReport]
- def self.find( uri )
- OpenTox::RestClientWrapper.get(uri)
- rep = AlgorithmComparisonReport.new(uri)
- rep.load_metadata
- rep
- end
-
- # finds AlgorithmComparisonReport for a particular crossvalidation
- # @param crossvalidation_uri [String] crossvalidation uri
- # @return [OpenTox::AlgorithmComparisonReport] nil if no report found
- def self.find_for_crossvalidation( crossvalidation_uri )
- uris = RestClientWrapper.get(File.join($validation[:uri],
- "/report/algorithm_comparison?crossvalidation="+crossvalidation_uri)).chomp.split("\n")
- uris.size==0 ? nil : AlgorithmComparisonReport.new(uris[-1])
- end
-
- # creates a algorithm comparison report via crossvalidation uris
- # @param crossvalidation_uri_hash [Hash] crossvalidation uri_hash, see example
- # @param params [Hash] params addiditonal possible
- # (ttest_significance, ttest_attributes, min_confidence, min_num_predictions, max_num_predictions)
- # @param waiting_task [OpenTox::Task,optional] (can be a OpenTox::Subtask as well), progress is updated accordingly
- # @return [OpenTox::AlgorithmComparisonReport]
- # example for hash:
- # { :lazar-bbrc => [ http://host/validation/crossvalidation/x1, http://host/validation/crossvalidation/x2 ],
- # :lazar-last => [ http://host/validation/crossvalidation/xy, http://host/validation/crossvalidation/xy ] }
- def self.create( crossvalidation_uri_hash, params={}, waiting_task=nil )
- identifier = []
- validation_uris = []
- crossvalidation_uri_hash.each do |id, uris|
- uris.each do |uri|
- identifier << id
- validation_uris << uri
- end
- end
- params = {} if params==nil
- raise OpenTox::BadRequestError.new "params is no hash" unless params.is_a?(Hash)
- params[:validation_uris] = validation_uris.join(",")
- params[:identifier] = identifier.join(",")
- uri = RestClientWrapper.post(File.join($validation[:uri],"/report/algorithm_comparison"), params, {}, waiting_task )
- uri = wait_for_task(uri)
- AlgorithmComparisonReport.new(uri)
- end
- end
-
-end
-
diff --git a/opentox-client.gemspec b/opentox-client.gemspec
deleted file mode 100644
index 3bba11c..0000000
--- a/opentox-client.gemspec
+++ /dev/null
@@ -1,34 +0,0 @@
-# -*- encoding: utf-8 -*-
-$:.push File.expand_path("../lib", __FILE__)
-
-Gem::Specification.new do |s|
- s.name = "opentox-client"
- s.version = File.read("./VERSION").strip
- s.authors = ["Christoph Helma, Martin Guetlein, Andreas Maunz, Micha Rautenberg, David Vorgrimmler"]
- s.email = ["helma@in-silico.ch"]
- s.homepage = "http://github.com/opentox/opentox-client"
- s.summary = %q{Ruby wrapper for the OpenTox REST API}
- s.description = %q{Ruby wrapper for the OpenTox REST API (http://www.opentox.org)}
- s.license = 'GPL-3'
-
- s.rubyforge_project = "opentox-client"
-
- s.files = `git ls-files`.split("\n")
- s.test_files = `git ls-files -- {test,spec,features}/*`.split("\n")
- s.executables = `git ls-files -- bin/*`.split("\n").map{ |f| File.basename(f) }
- s.require_paths = ["lib"]
-
- # specify any dependencies here; for example:
- s.add_runtime_dependency "bundler"
- s.add_runtime_dependency "rest-client"
- #s.add_runtime_dependency "rdf"
- #s.add_runtime_dependency "rdf-raptor"
- #s.add_runtime_dependency 'rdf-turtle'
- s.add_runtime_dependency "open4"
- s.add_runtime_dependency "openbabel"
- s.add_runtime_dependency "mongoid", '~> 5.0beta'
-
- # external requirements
- #["libraptor-dev"].each{|r| s.requirements << r}
- #s.post_install_message = "Please check the version of your libraptor library, if installation of rdf.rb fails"
-end
diff --git a/test/compound.rb b/test/compound.rb
new file mode 100644
index 0000000..7bbba58
--- /dev/null
+++ b/test/compound.rb
@@ -0,0 +1,93 @@
+require_relative "setup.rb"
+
+class CompoundTest < MiniTest::Test
+
+ def test_0_compound_from_smiles
+ c = OpenTox::Compound.from_smiles "F[B-](F)(F)F.[Na+]"
+ assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.inchi
+ assert_equal "[B-](F)(F)(F)F.[Na+]", c.smiles, "A failure here might be caused by a compound webservice running on 64bit architectures using an outdated version of OpenBabel. Please install OpenBabel version 2.3.2 or higher." # seems to be fixed in 2.3.2
+ end
+
+ def test_1_compound_from_smiles
+ c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
+ assert_equal "InChI=1S/C6H9NO/c1-5(4-7)3-6(2)8/h5H,3H2,1-2H3", c.inchi
+ assert_equal "CC(CC(=O)C)C#N", c.smiles
+ end
+
+ def test_2_compound_from_smiles
+ c = OpenTox::Compound.from_smiles "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.inchi
+ assert_equal "c1ccc(cc1)[N+]#N.[B-](F)(F)(F)F", c.smiles
+ end
+
+ def test_compound_from_name
+ c = OpenTox::Compound.from_name "Benzene"
+ assert_equal "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H", c.inchi
+ assert_equal "c1ccccc1", c.smiles
+ end
+
+ def test_compound_from_inchi
+ c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+ assert_equal "c1ccccc1", c.smiles
+ end
+
+ def test_sdf_import
+ c = OpenTox::Compound.from_sdf File.read(File.join DATA_DIR, "acetaldehyde.sdf")
+ assert_equal "InChI=1S/C2H4O/c1-2-3/h2H,1H3", c.inchi
+ assert_equal "CC=O", c.smiles
+ assert c.names.include? "Acetylaldehyde"
+ end
+
+ def test_sdf_export
+ c = OpenTox::Compound.from_smiles "CC=O"
+ assert_match /7 6 0 0 0 0 0 0 0 0999 V2000/, c.sdf
+ end
+
+ def test_compound_image
+ c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+ testbild = "/tmp/testbild.png"
+ File.open(testbild, "w"){|f| f.puts c.png}
+ assert_match "image/png", `file -b --mime-type /tmp/testbild.png`
+ File.unlink(testbild)
+ end
+
+ # OpenBabel segfaults randomly during inchikey calculation
+ def test_inchikey
+ c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+ assert_equal "UHOVQNZJYSORNB-UHFFFAOYSA-N", c.inchikey
+ end
+
+ def test_cid
+ c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+ assert_equal "241", c.cid
+ end
+
+ def test_chemblid
+ c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+ #assert_equal "CHEMBL277500", c.chemblid
+ assert_equal "CHEMBL581676", c.chemblid
+ end
+
+ def test_sdf_storage
+ c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
+ c.sdf
+ assert !c.sdf_id.nil?
+ end
+
+ def test_fingerprint
+ c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
+
+ assert c.fp4.collect{|fid| Feature.find(fid).name}.include? ("1,3-Tautomerizable")
+ assert_equal c.fp4.size, c.fp4_size
+ end
+
+ def test_neighbors
+ d = Dataset.from_csv_file "data/EPAFHM.csv"
+ d.compounds.each do |c|
+ refute_nil c.fp4
+ end
+ c = d.compounds[371]
+ assert_equal 19, c.neighbors.size
+ 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
+
+> <TargetSites_Mouse_Female>
+liver; vascular system
+
+> <TargetSites_Mouse_BothSexes>
+blank
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <TD50_Hamster_mg>
+blank
+
+> <TD50_Hamster_mmol>
+blank
+
+> <ActivityScore_CPDBAS_Hamster>
+blank
+
+> <TD50_Hamster_Note>
+blank
+
+> <TargetSites_Hamster_Male>
+blank
+
+> <TargetSites_Hamster_Female>
+blank
+
+> <TargetSites_Hamster_BothSexes>
+blank
+
+> <ActivityOutcome_CPDBAS_Hamster>
+blank
+
+> <TD50_Dog_mg>
+blank
+
+> <TargetSites_Dog>
+blank
+
+> <TD50_Rhesus_mg>
+blank
+
+> <TargetSites_Rhesus>
+blank
+
+> <TD50_Cynomolgus_mg>
+blank
+
+> <TargetSites_Cynomolgus>
+blank
+
+> <TD50_Dog_Primates_Note>
+blank
+
+> <ActivityOutcome_CPDBAS_Dog_Primates>
+blank
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <Note_CPDBAS>
+blank
+
+> <NTP_TechnicalReport>
+blank
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/A-alpha-C.html
+
+$$$$
+
+
+
+ 11 10 0 0 0 0 0 0 0 0 2 V2000
+ 3.4800 -1.1526 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4800 -2.4613 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3349 -3.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3349 -0.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1749 -2.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1749 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1344 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8110 -1.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3349 -4.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4359 -2.2159 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 4 1 0 0 0 0
+ 1 7 2 0 0 0 0
+ 1 8 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 9 2 0 0 0 0
+ 3 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 6 10 1 0 0 0 0
+M CHG 2 2 -1 11 1
+M END
+> <DSSTox_RID>
+40770
+
+> <DSSTox_CID>
+10606
+
+> <DSSTox_Generic_SID>
+30606
+
+> <DSSTox_FileID>
+2_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H4KNO4S
+
+> <STRUCTURE_MolecularWeight>
+201.2422
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+salt K
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acesulfame-K
+
+> <TestSubstance_CASRN>
+55589-62-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [33665-90-6]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+potassium 6-methyl-4-oxo-4H-1,2,3-oxathiazin-3-ide 2,2-dioxide
+
+> <STRUCTURE_SMILES>
+O=S([N-]C1=O)(OC(C)=C1)=O.[K+]
+
+> <STRUCTURE_Parent_SMILES>
+O=S(NC1=O)(OC(C)=C1)=O
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+WBZFUFAFFUEMEI-COHKJUPYCC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <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
+
+> <Note_CPDBAS>
+Mouse added v5a; chemical added v5a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACESULFAME-K.html
+
+$$$$
+
+
+
+ 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
+> <DSSTox_RID>
+20002
+
+> <DSSTox_CID>
+2
+
+> <DSSTox_Generic_SID>
+39224
+
+> <DSSTox_FileID>
+3_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C2H4O
+
+> <STRUCTURE_MolecularWeight>
+44.0526
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetaldehyde
+
+> <TestSubstance_CASRN>
+75-07-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acetaldehyde
+
+> <STRUCTURE_SMILES>
+CC=O
+
+> <STRUCTURE_Parent_SMILES>
+CC=O
+
+> <STRUCTURE_InChI>
+InChI=1/C2H4O/c1-2-3/h2H,1H3
+
+> <STRUCTURE_InChIKey>
+IKHGUXGNUITLKF-UHFFFAOYAB
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; hamster
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+153
+
+> <TD50_Rat_mmol>
+3.4731207692622
+
+> <ActivityScore_CPDBAS_Rat>
+20
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+nasal cavity
+
+> <TargetSites_Rat_Female>
+nasal cavity
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Hamster_mg>
+565
+
+> <TD50_Hamster_mmol>
+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>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETALDEHYDE.html
+
+$$$$
+
+
+
+ 7 6 0 0 0 0 0 0 0 0 1 V2000
+ 5.7637 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6110 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4582 -1.9942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3055 -1.3314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3055 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1527 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3314 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
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20003
+
+> <DSSTox_CID>
+3
+
+> <DSSTox_Generic_SID>
+39225
+
+> <DSSTox_FileID>
+4_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H8N2O
+
+> <STRUCTURE_MolecularWeight>
+100.12
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetaldehyde methylformylhydrazone
+
+> <TestSubstance_CASRN>
+16568-02-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N'-[(1E)-ethylidene]-N-methylformic hydrazide
+
+> <STRUCTURE_SMILES>
+CC=NN(C)C=O
+
+> <STRUCTURE_Parent_SMILES>
+CC=NN(C)C=O
+
+> <STRUCTURE_InChI>
+InChI=1/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+
+
+> <STRUCTURE_InChIKey>
+IMAGWKUTFZRWSB-HWKANZROBR
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Mouse_mg>
+2.51
+
+> <TD50_Mouse_mmol>
+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>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETALDEHYDE%20METHYLFORMYLHYDRAZONE.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3061 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20004
+
+> <DSSTox_CID>
+4
+
+> <DSSTox_Generic_SID>
+20004
+
+> <DSSTox_FileID>
+5_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C2H5NO
+
+> <STRUCTURE_MolecularWeight>
+59.0672
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetaldoxime
+
+> <TestSubstance_CASRN>
+107-29-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(1E)-acetaldehyde oxime
+
+> <STRUCTURE_SMILES>
+CC=NO
+
+> <STRUCTURE_Parent_SMILES>
+CC=NO
+
+> <STRUCTURE_InChI>
+InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+
+
+> <STRUCTURE_InChIKey>
+FZENGILVLUJGJX-NSCUHMNNBP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETALDOXIME.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 1.9950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3292 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9950 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20005
+
+> <DSSTox_CID>
+5
+
+> <DSSTox_Generic_SID>
+20005
+
+> <DSSTox_FileID>
+6_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C2H5NO
+
+> <STRUCTURE_MolecularWeight>
+59.0672
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetamide
+
+> <TestSubstance_CASRN>
+60-35-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acetamide
+
+> <STRUCTURE_SMILES>
+CC(=O)N
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)N
+
+> <STRUCTURE_InChI>
+InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2
+
+> <STRUCTURE_InChIKey>
+DLFVBJFMPXGRIB-ZZOWFUDICC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+180
+
+> <TD50_Rat_mmol>
+3.04737654739009
+
+> <ActivityScore_CPDBAS_Rat>
+21
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+liver
+
+> <TargetSites_Rat_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+3010
+
+> <TD50_Mouse_mmol>
+50.9589078202454
+
+> <ActivityScore_CPDBAS_Mouse>
+9
+
+> <TargetSites_Mouse_Male>
+hematopoietic system
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETAMIDE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 3.8512 -1.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9346 -2.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5407 -0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1522 -2.2102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6410 -2.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2397 -0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0983 -1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2936 -1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3919 -1.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 3 6 2 0 0 0 0
+ 4 7 1 0 0 0 0
+ 5 8 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20006
+
+> <DSSTox_CID>
+6
+
+> <DSSTox_Generic_SID>
+20006
+
+> <DSSTox_FileID>
+7_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H9NO2
+
+> <STRUCTURE_MolecularWeight>
+151.1626
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetaminophen
+
+> <TestSubstance_CASRN>
+103-90-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-(4-hydroxyphenyl)acetamide
+
+> <STRUCTURE_SMILES>
+C1(=CC=C(C=C1)O)NC(C)=O
+
+> <STRUCTURE_Parent_SMILES>
+C1(=CC=C(C=C1)O)NC(C)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H
+
+> <STRUCTURE_InChIKey>
+RZVAJINKPMORJF-BGGKNDAXCW
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+495
+
+> <TD50_Rat_mmol>
+3.27461951567385
+
+> <ActivityScore_CPDBAS_Rat>
+20
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+liver; urinary bladder
+
+> <TargetSites_Rat_Female>
+liver; urinary bladder
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+1620
+
+> <TD50_Mouse_mmol>
+10.7169365967508
+
+> <ActivityScore_CPDBAS_Mouse>
+17
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 394; final call in CPDB differs due to additional data
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETAMINOPHEN.html
+
+$$$$
+
+
+
+ 22 23 0 0 0 0 0 0 0 0 1 V2000
+ 5.1434 -4.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9933 -3.4609 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8432 -2.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3224 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9913 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3311 -5.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9913 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3224 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9933 -5.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3311 -8.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9913 -9.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -8.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6642 -2.3002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9953 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6555 -3.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6555 -1.1501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9866 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9780 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6489 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9780 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6575 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 22 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
+ 21 22 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20007
+
+> <DSSTox_CID>
+7
+
+> <DSSTox_Generic_SID>
+20007
+
+> <DSSTox_FileID>
+8_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H20N2O4S
+
+> <STRUCTURE_MolecularWeight>
+324.3953
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetohexamide
+
+> <TestSubstance_CASRN>
+968-81-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-acetyl-N-[(cyclohexylamino)carbonyl]benzenesulfonamide
+
+> <STRUCTURE_SMILES>
+O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2
+
+> <STRUCTURE_Parent_SMILES>
+O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+VGZSUPCWNCWDAN-XQMQJMAZCC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <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 050
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETOHEXAMIDE.html
+
+$$$$
+
+
+
+ 18 19 0 0 0 0 0 0 0 0 2 V2000
+ 11.1272 -2.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1272 -0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2816 -2.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9727 -2.7511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8182 -2.0879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6760 -2.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5286 -4.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2268 -4.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5636 -3.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4601 -2.2107 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2372 -3.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3529 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1370 -3.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2721 -2.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5740 -1.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2896 -1.2896 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6335 0.0000 0.0000 O 0 5 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 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 10 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 15 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+M CHG 2 16 1 18 -1
+M END
+> <DSSTox_RID>
+20008
+
+> <DSSTox_CID>
+8
+
+> <DSSTox_Generic_SID>
+20008
+
+> <DSSTox_FileID>
+9_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H10N4O3S
+
+> <STRUCTURE_MolecularWeight>
+266.274
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetone[4-(5-nitro-2-furyl)-2-thiazolyl] hydrazone
+
+> <TestSubstance_CASRN>
+18523-69-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+propan-2-one [5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]hydrazone
+
+> <STRUCTURE_SMILES>
+C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-]
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+CUWVNOSSZYUJAE-NDKGDYFDCK
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+6.05
+
+> <TD50_Rat_mmol>
+2.27209566086062E-02
+
+> <ActivityScore_CPDBAS_Rat>
+43
+
+> <TargetSites_Rat_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETONE[4-(5-NITRO-2-FURYL)-2-THIAZOLYL]HYDRAZONE.html
+
+$$$$
+
+
+
+ 3 2 0 0 0 0 0 0 0 0 1 V2000
+ 2.6600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 3 0 0 0 0
+M END
+> <DSSTox_RID>
+20009
+
+> <DSSTox_CID>
+9
+
+> <DSSTox_Generic_SID>
+20009
+
+> <DSSTox_FileID>
+10_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C2H3N
+
+> <STRUCTURE_MolecularWeight>
+41.0519
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetonitrile
+
+> <TestSubstance_CASRN>
+75-05-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acetonitrile
+
+> <STRUCTURE_SMILES>
+CC#N
+
+> <STRUCTURE_Parent_SMILES>
+CC#N
+
+> <STRUCTURE_InChI>
+InChI=1/C2H3N/c1-2-3/h1H3
+
+> <STRUCTURE_InChIKey>
+WEVYAHXRMPXWCK-UHFFFAOYAJ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 447
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETONITRILE.html
+
+$$$$
+
+
+
+ 5 4 0 0 0 0 0 0 0 0 1 V2000
+ 3.4567 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1511 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 5 1 0 0 0 0
+ 3 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20010
+
+> <DSSTox_CID>
+10
+
+> <DSSTox_Generic_SID>
+20010
+
+> <DSSTox_FileID>
+11_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H7NO
+
+> <STRUCTURE_MolecularWeight>
+73.0938
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetoxime
+
+> <TestSubstance_CASRN>
+127-06-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+propan-2-one oxime
+
+> <STRUCTURE_SMILES>
+CC(=NO)C
+
+> <STRUCTURE_Parent_SMILES>
+CC(=NO)C
+
+> <STRUCTURE_InChI>
+InChI=1/C3H7NO/c1-3(2)4-5/h5H,1-2H3
+
+> <STRUCTURE_InChIKey>
+PXAJQJMDEXJWFB-UHFFFAOYAK
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+12.1
+
+> <TD50_Rat_mmol>
+0.165540716175654
+
+> <ActivityScore_CPDBAS_Rat>
+34
+
+> <TargetSites_Rat_Male>
+liver
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETOXIME.html
+
+$$$$
+
+
+
+ 16 17 0 0 0 0 0 0 0 0 1 V2000
+ 1.1551 -0.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9126 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.1751 -2.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1751 -4.4054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9541 -3.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7575 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4563 -0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6024 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6024 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4563 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3012 -2.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1551 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 15 2 0 0 0 0
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+ 9 10 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20011
+
+> <DSSTox_CID>
+11
+
+> <DSSTox_Generic_SID>
+39226
+
+> <DSSTox_FileID>
+12_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H12O4
+
+> <STRUCTURE_MolecularWeight>
+220.2213
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1'-Acetoxysafrole
+
+> <TestSubstance_CASRN>
+34627-78-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-(1,3-benzodioxol-5-yl)prop-2-en-1-yl acetate
+
+> <STRUCTURE_SMILES>
+O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C
+
+> <STRUCTURE_Parent_SMILES>
+O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+TXUCQVJZBXYDKH-UHFFFAOYAY
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+25
+
+> <TD50_Rat_mmol>
+0.113522170652884
+
+> <ActivityScore_CPDBAS_Rat>
+35
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1'-ACETOXYSAFROLE.html
+
+$$$$
+
+
+
+ 13 13 0 0 0 0 0 0 0 0 1 V2000
+ 2.6636 -2.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9977 -1.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6659 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9953 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6526 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9844 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6503 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9844 -3.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6526 -3.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9820 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6479 -3.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 12 13 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20012
+
+> <DSSTox_CID>
+12
+
+> <DSSTox_Generic_SID>
+20012
+
+> <DSSTox_FileID>
+13_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H12N2O2
+
+> <STRUCTURE_MolecularWeight>
+180.206
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+N'-Acetyl-4-(hydroxymethyl) phenylhydrazine
+
+> <TestSubstance_CASRN>
+65734-38-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N'-[4-(hydroxymethyl)phenyl]acetohydrazide
+
+> <STRUCTURE_SMILES>
+N(NC(C)=O)C1=CC=C(C=C1)CO
+
+> <STRUCTURE_Parent_SMILES>
+N(NC(C)=O)C1=CC=C(C=C1)CO
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+UFFJUAYKLIGSJF-KZFATGLACR
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+241
+
+> <TD50_Mouse_mmol>
+1.33735835654751
+
+> <ActivityScore_CPDBAS_Mouse>
+27
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+lung; 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/N'-ACETYL-4-(HYDROXYMETHYL)PHENYLHYDRAZINE.html
+
+$$$$
+
+
+
+ 13 13 0 0 0 0 0 0 0 0 1 V2000
+ 3.4560 -1.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 -3.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6000 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7520 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9040 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0560 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0560 -3.3271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9040 -3.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7520 -3.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 13 2 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 12 1 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
+M END
+> <DSSTox_RID>
+20013
+
+> <DSSTox_CID>
+13
+
+> <DSSTox_Generic_SID>
+20013
+
+> <DSSTox_FileID>
+14_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H9N3O2
+
+> <STRUCTURE_MolecularWeight>
+179.178
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Acetyl-2-isonicotinoylhydrazine
+
+> <TestSubstance_CASRN>
+1078-38-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N'-acetylpyridine-4-carbohydrazide
+
+> <STRUCTURE_SMILES>
+N(NC(C)=O)C(C1=CC=NC=C1)=O
+
+> <STRUCTURE_Parent_SMILES>
+N(NC(C)=O)C(C1=CC=NC=C1)=O
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+CVBGNAKQQUWBQV-PZWAIHAUCF
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+330
+
+> <TD50_Mouse_mmol>
+1.84174396410274
+
+> <ActivityScore_CPDBAS_Mouse>
+25
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+lung
+
+> <TargetSites_Mouse_Female>
+lung
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ACETYL-2-ISONICOTINOYLHYDRAZINE.html
+
+$$$$
+
+
+
+ 12 12 0 0 0 0 0 0 0 0 1 V2000
+ 1.9922 -4.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6563 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9922 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6563 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9922 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9905 -1.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6546 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9905 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9827 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6641 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 2 8 1 0 0 0 0
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+ 3 10 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20014
+
+> <DSSTox_CID>
+14
+
+> <DSSTox_Generic_SID>
+20014
+
+> <DSSTox_FileID>
+15_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H8O4
+
+> <STRUCTURE_MolecularWeight>
+168.1488
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Acetyl-6-methyl-2,4-pyrandione
+
+> <TestSubstance_CASRN>
+520-45-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+tautomers
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione
+
+> <STRUCTURE_SMILES>
+O=C1C(C(=O)OC(=C1)C)C(=O)C
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C(C(=O)OC(=C1)C)C(=O)C
+
+> <STRUCTURE_InChI>
+InChI=1/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
+
+> <STRUCTURE_InChIKey>
+PGRHXDWITVMQBC-UHFFFAOYAH
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <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
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-ACETYL-6-METHYL-2,4-PYRANDIONE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 3.9907 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6605 -2.3079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9953 -1.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6651 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6558 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9860 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6511 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9860 -3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6558 -3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 11 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 4 6 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20015
+
+> <DSSTox_CID>
+15
+
+> <DSSTox_Generic_SID>
+20015
+
+> <DSSTox_FileID>
+16_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H10N2O
+
+> <STRUCTURE_MolecularWeight>
+150.1778
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Acetyl-2-phenylhydrazine
+
+> <TestSubstance_CASRN>
+114-83-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N'-phenylacetohydrazide
+
+> <STRUCTURE_SMILES>
+C1(NNC(C)=O)=CC=CC=C1
+
+> <STRUCTURE_Parent_SMILES>
+C1(NNC(C)=O)=CC=CC=C1
+
+> <STRUCTURE_InChI>
+InChI=1/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)/f/h9H
+
+> <STRUCTURE_InChIKey>
+UICBCXONCUFSOI-BGGKNDAXCP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Mouse_mg>
+51.2
+
+> <TD50_Mouse_mmol>
+0.34092921856626
+
+> <ActivityScore_CPDBAS_Mouse>
+34
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+vascular system
+
+> <TargetSites_Mouse_Female>
+vascular system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ACETYL-2-PHENYLHYDRAZINE.html
+
+$$$$
+
+
+
+ 16 17 0 0 0 0 0 0 0 0 1 V2000
+ 1.9954 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3269 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9954 -2.3046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3223 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9907 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3176 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9861 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3176 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9907 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3130 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9814 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3083 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9768 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3083 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9814 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 9 10 2 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20016
+
+> <DSSTox_CID>
+16
+
+> <DSSTox_Generic_SID>
+39243
+
+> <DSSTox_FileID>
+17_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H13NO
+
+> <STRUCTURE_MolecularWeight>
+211.2628
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Acetylaminobiphenyl
+
+> <TestSubstance_CASRN>
+4075-79-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-biphenyl-4-ylacetamide
+
+> <STRUCTURE_SMILES>
+CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+SVLDILRDQOVJED-YAQRNVERCM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+1.18
+
+> <TD50_Rat_mmol>
+5.58546038393887E-03
+
+> <ActivityScore_CPDBAS_Rat>
+49
+
+> <TargetSites_Rat_Female>
+mammary gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-ACETYLAMINOBIPHENYL.html
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 8.3884 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7257 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5064 -3.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2900 -2.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0737 -3.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1426 -1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3505 -0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4326 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7328 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3955 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7293 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3920 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20017
+
+> <DSSTox_CID>
+17
+
+> <DSSTox_Generic_SID>
+20017
+
+> <DSSTox_FileID>
+18_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H13NO
+
+> <STRUCTURE_MolecularWeight>
+223.2738
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Acetylaminofluorene
+
+> <TestSubstance_CASRN>
+28314-03-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-9H-fluoren-1-ylacetamide
+
+> <STRUCTURE_SMILES>
+CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+POECHIXSIXBYKI-WYUMXYHSCQ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ACETYLAMINOFLUORENE.html
+
+$$$$
+
+
+
+ 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
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+ 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
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+ 1 13 2 0 0 0 0
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+ 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
+> <DSSTox_RID>
+20018
+
+> <DSSTox_CID>
+18
+
+> <DSSTox_Generic_SID>
+39227
+
+> <DSSTox_FileID>
+19_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H13NO
+
+> <STRUCTURE_MolecularWeight>
+223.2698
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Acetylaminofluorene
+
+> <TestSubstance_CASRN>
+53-96-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-9H-fluoren-2-ylacetamide
+
+> <STRUCTURE_SMILES>
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O
+
+> <STRUCTURE_Parent_SMILES>
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+CZIHNRWJTSTCEX-WYUMXYHSCF
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse; hamster; rhesus
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+1.22
+
+> <TD50_Rat_mmol>
+5.46424102140101E-03
+
+> <ActivityScore_CPDBAS_Rat>
+49
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+liver; mammary gland; skin
+
+> <TargetSites_Rat_Female>
+liver; mammary gland; skin
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+7.59
+
+> <TD50_Mouse_mmol>
+3.39947453708473E-02
+
+> <ActivityScore_CPDBAS_Mouse>
+45
+
+> <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>
+liver; urinary bladder
+
+> <TargetSites_Mouse_Female>
+liver; urinary bladder
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <TD50_Hamster_mg>
+17.4
+
+> <TD50_Hamster_mmol>
+7.79326178462112E-02
+
+> <ActivityScore_CPDBAS_Hamster>
+53
+
+> <TargetSites_Hamster_Male>
+liver
+
+> <TargetSites_Hamster_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+> <TargetSites_Rhesus>
+no positive results
+
+> <TD50_Dog_Primates_Note>
+no positive results for Rhesus
+
+> <ActivityOutcome_CPDBAS_Dog_Primates>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-ACETYLAMINOFLUORENE.html
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 2.3012 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3012 -2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4553 -1.9929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4553 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6023 0.0000 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
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+ 3 4 1 0 0 0 0
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+ 9 10 2 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 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
+> <DSSTox_RID>
+20019
+
+> <DSSTox_CID>
+19
+
+> <DSSTox_Generic_SID>
+20019
+
+> <DSSTox_FileID>
+20_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H13NO
+
+> <STRUCTURE_MolecularWeight>
+223.2698
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Acetylaminofluorene
+
+> <TestSubstance_CASRN>
+28322-02-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-9H-fluoren-4-ylacetamide
+
+> <STRUCTURE_SMILES>
+C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O
+
+> <STRUCTURE_Parent_SMILES>
+C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+PHPWISAFHNEMSR-WYUMXYHSCU
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-ACETYLAMINOFLUORENE.html
+
+$$$$
+
+
+
+ 14 14 0 0 0 0 0 0 0 0 1 V2000
+ 5.7595 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7595 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6224 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4853 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.0891 -0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0891 -1.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3112 -2.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1556 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1556 -0.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 2 0 0 0 0
+ 1 7 1 0 0 0 0
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+ 3 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20020
+
+> <DSSTox_CID>
+20
+
+> <DSSTox_Generic_SID>
+20020
+
+> <DSSTox_FileID>
+21_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H11NO3
+
+> <STRUCTURE_MolecularWeight>
+193.1992
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Acetylaminophenylacetic acid
+
+> <TestSubstance_CASRN>
+18699-02-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+[4-(acetylamino)phenyl]acetic acid
+
+> <STRUCTURE_SMILES>
+O=C(O)Cc1ccc(cc1)NC(C)=O
+
+> <STRUCTURE_Parent_SMILES>
+O=C(O)Cc1ccc(cc1)NC(C)=O
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+MROJXXOCABQVEF-KZZMUEETCP
+
+> <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
+
+> <Note_CPDBAS>
+Rat added v2a; Mouse added v2a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-ACETYLAMINOPHENYLACETIC%20ACID.html
+
+$$$$
+
+
+
+ 10 9 0 0 1 0 0 0 0 0 1 V2000
+ 2.3100 -1.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4651 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -3.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4651 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4651 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4651 -5.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6148 -1.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1710 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6148 -3.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 1 0 0 0
+ 1 9 1 0 0 0 0
+ 2 5 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 6 2 0 0 0 0
+ 4 10 1 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20021
+
+> <DSSTox_CID>
+21
+
+> <DSSTox_Generic_SID>
+20021
+
+> <DSSTox_FileID>
+22_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C5H9NO3S
+
+> <STRUCTURE_MolecularWeight>
+163.1949
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+N-acetylcysteine
+
+> <TestSubstance_CASRN>
+616-91-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-acetyl-L-cysteine
+
+> <STRUCTURE_SMILES>
+CC(=O)N[C@@H](CS)C(=O)O
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)N[C@@H](CS)C(=O)O
+
+> <STRUCTURE_InChI>
+InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H
+
+> <STRUCTURE_InChIKey>
+PWKSKIMOESPYIA-JVBVHTJODB
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <Note_CPDBAS>
+Rat added v2a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/N-ACETYLCYSTEINE.html
+
+$$$$
+
+
+
+ 24 25 0 0 0 0 0 0 0 0 2 V2000
+ 11.5157 -1.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3641 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2126 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2126 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0610 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9094 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9094 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0610 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7578 -1.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6063 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6063 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4547 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3031 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3031 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4547 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4547 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1516 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4837 -2.8444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8195 -5.1475 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -4.6523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3641 -3.9959 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 10.3641 -5.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5157 -3.3280 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 22 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 16 17 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 24 1 0 0 0 0
+M CHG 2 22 1 24 -1
+M END
+> <DSSTox_RID>
+20022
+
+> <DSSTox_CID>
+22
+
+> <DSSTox_Generic_SID>
+20022
+
+> <DSSTox_FileID>
+23_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H7ClF3NO5
+
+> <STRUCTURE_MolecularWeight>
+361.6573
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acifluorfen
+
+> <TestSubstance_CASRN>
+50594-66-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-{[2-chloro-4-(trifluoromethyl)phenyl]oxy}-2-nitrobenzoic acid
+
+> <STRUCTURE_SMILES>
+OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+NUFNQYOELLVIPL-UYBDAZJACV
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+141
+
+> <TD50_Mouse_mmol>
+0.389871848293951
+
+> <ActivityScore_CPDBAS_Mouse>
+33
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver; stomach
+
+> <TargetSites_Mouse_Female>
+liver; stomach
+
+> <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/ACIFLUORFEN.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20023
+
+> <DSSTox_CID>
+23
+
+> <DSSTox_Generic_SID>
+20023
+
+> <DSSTox_FileID>
+24_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H4O
+
+> <STRUCTURE_MolecularWeight>
+56.0633
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrolein
+
+> <TestSubstance_CASRN>
+107-02-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acrylaldehyde
+
+> <STRUCTURE_SMILES>
+C=CC=O
+
+> <STRUCTURE_Parent_SMILES>
+C=CC=O
+
+> <STRUCTURE_InChI>
+InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2
+
+> <STRUCTURE_InChIKey>
+HGINCPLSRVDWNT-UHFFFAOYAQ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACROLEIN.html
+
+$$$$
+
+
+
+ 9 8 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -0.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4560 -2.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6080 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6080 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20024
+
+> <DSSTox_CID>
+24
+
+> <DSSTox_Generic_SID>
+20024
+
+> <DSSTox_FileID>
+25_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H14O2
+
+> <STRUCTURE_MolecularWeight>
+130.1864
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrolein diethylacetal
+
+> <TestSubstance_CASRN>
+3054-95-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3,3-bis(ethyloxy)prop-1-ene
+
+> <STRUCTURE_SMILES>
+C=CC(OCC)OCC
+
+> <STRUCTURE_Parent_SMILES>
+C=CC(OCC)OCC
+
+> <STRUCTURE_InChI>
+InChI=1/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3
+
+> <STRUCTURE_InChIKey>
+MCIPQLOKVXSHTD-UHFFFAOYAI
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACROLEIN%20DIETHYLACETAL.html
+
+$$$$
+
+
+
+ 5 4 0 0 0 0 0 0 0 0 1 V2000
+ 4.6099 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3050 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1525 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20025
+
+> <DSSTox_CID>
+25
+
+> <DSSTox_Generic_SID>
+20025
+
+> <DSSTox_FileID>
+26_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H5NO
+
+> <STRUCTURE_MolecularWeight>
+71.0786
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrolein oxime
+
+> <TestSubstance_CASRN>
+5314-33-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(1E)-prop-2-enal oxime
+
+> <STRUCTURE_SMILES>
+C=C/C=N/O
+
+> <STRUCTURE_Parent_SMILES>
+C=C/C=N/O
+
+> <STRUCTURE_InChI>
+InChI=1/C3H5NO/c1-2-3-4-5/h2-3,5H,1H2/b4-3+
+
+> <STRUCTURE_InChIKey>
+KMNIXISXZFPRDC-ONEGZZNKBI
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACROLEIN%20OXIME.html
+
+$$$$
+
+
+
+ 24 27 0 0 0 0 0 0 0 0 1 V2000
+ 6.9100 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7600 -5.6730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4598 -5.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3001 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1501 -5.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3001 -3.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4598 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -3.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7600 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7600 -1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4598 -1.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7498 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4604 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4598 -7.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -7.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7600 -7.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9100 -7.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9100 -8.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7600 -9.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -8.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3001 -7.6735 0.0000 O 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 19 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 2 0 0 0 0
+ 6 7 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 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 24 2 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20026
+
+> <DSSTox_CID>
+26
+
+> <DSSTox_Generic_SID>
+20026
+
+> <DSSTox_FileID>
+27_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C20H19NO3
+
+> <STRUCTURE_MolecularWeight>
+321.3698
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acronycine
+
+> <TestSubstance_CASRN>
+7008-42-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3,3,12-trimethyl-6-(methyloxy)-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one
+
+> <STRUCTURE_SMILES>
+CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O
+
+> <STRUCTURE_Parent_SMILES>
+CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+SMPZPKRDRQOOHT-UHFFFAOYAD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <TD50_Rat_mg>
+0.505
+
+> <TD50_Rat_mmol>
+1.57139843258452E-03
+
+> <ActivityScore_CPDBAS_Rat>
+55
+
+> <TD50_Rat_Note>
+positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+bone; peritoneal cavity
+
+> <TargetSites_Rat_Female>
+mammary gland; peritoneal cavity
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+NTP bioassay inadequate
+
+> <TargetSites_Mouse_Male>
+NTP bioassay inadequate
+
+> <TargetSites_Mouse_Female>
+NTP bioassay inadequate
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inconclusive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <NTP_TechnicalReport>
+TR 49
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACRONYCINE.html
+
+$$$$
+
+
+
+ 5 4 0 0 0 0 0 0 0 0 1 V2000
+ 3.4567 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20027
+
+> <DSSTox_CID>
+27
+
+> <DSSTox_Generic_SID>
+20027
+
+> <DSSTox_FileID>
+28_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H5NO
+
+> <STRUCTURE_MolecularWeight>
+71.0779
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrylamide
+
+> <TestSubstance_CASRN>
+79-06-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acrylamide
+
+> <STRUCTURE_SMILES>
+NC(=O)C=C
+
+> <STRUCTURE_Parent_SMILES>
+NC(=O)C=C
+
+> <STRUCTURE_InChI>
+InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2
+
+> <STRUCTURE_InChIKey>
+HRPVXLWXLXDGHG-LGEMBHMGCJ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+3.75
+
+> <TD50_Rat_mmol>
+0.052759015108775
+
+> <ActivityScore_CPDBAS_Rat>
+39
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+nervous system; peritoneal cavity; thyroid gland
+
+> <TargetSites_Rat_Female>
+clitoral gland; mammary gland; nervous system; oral cavity; thyroid gland; uterus
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <Note_CPDBAS>
+TD50_Rat modified v3a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACRYLAMIDE.html
+
+$$$$
+
+
+
+ 5 4 0 0 0 0 0 0 0 0 1 V2000
+ 3.4567 -1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20028
+
+> <DSSTox_CID>
+28
+
+> <DSSTox_Generic_SID>
+39229
+
+> <DSSTox_FileID>
+29_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H4O2
+
+> <STRUCTURE_MolecularWeight>
+72.0627
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrylic acid
+
+> <TestSubstance_CASRN>
+79-10-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acrylic acid
+
+> <STRUCTURE_SMILES>
+OC(=O)C=C
+
+> <STRUCTURE_Parent_SMILES>
+OC(=O)C=C
+
+> <STRUCTURE_InChI>
+InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H
+
+> <STRUCTURE_InChIKey>
+NIXOWILDQLNWCW-JLSKMEETCA
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACRYLIC%20ACID.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6652 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9956 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3260 -1.1508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 3 0 0 0 0
+M END
+> <DSSTox_RID>
+20029
+
+> <DSSTox_CID>
+29
+
+> <DSSTox_Generic_SID>
+20029
+
+> <DSSTox_FileID>
+30_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H3N
+
+> <STRUCTURE_MolecularWeight>
+53.0626
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrylonitrile
+
+> <TestSubstance_CASRN>
+107-13-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acrylonitrile
+
+> <STRUCTURE_SMILES>
+C=CC#N
+
+> <STRUCTURE_Parent_SMILES>
+C=CC#N
+
+> <STRUCTURE_InChI>
+InChI=1/C3H3N/c1-2-3-4/h2H,1H2
+
+> <STRUCTURE_InChIKey>
+NLHHRLWOUZZQLW-UHFFFAOYAG
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+16.9
+
+> <TD50_Rat_mmol>
+0.318491743714028
+
+> <ActivityScore_CPDBAS_Rat>
+31
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Rat_Male>
+ear Zymbals gland; nervous system; oral cavity; small intestine; stomach
+
+> <TargetSites_Rat_Female>
+ear Zymbals gland; mammary gland; nasal cavity; nervous system; oral cavity; small intestine; stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+6.32
+
+> <TD50_Mouse_mmol>
+0.119104604749861
+
+> <ActivityScore_CPDBAS_Mouse>
+39
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+harderian gland; stomach
+
+> <TargetSites_Mouse_Female>
+harderian gland; stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <Note_CPDBAS>
+Mouse added v5a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACRYLONITRILE.html
+
+$$$$
+
+
+
+ 93 99 0 0 1 0 0 0 0 0 1 V2000
+ 11.4975 -12.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4975 -14.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5218 -12.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.4523 -14.7168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5218 -14.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5218 -11.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5670 -12.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6549 -1.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0661 -4.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0939 -5.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0243 -6.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -5.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0695 -7.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0939 -6.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0243 -9.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1391 -11.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.6750 -3.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 1 0 0 0 0
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+ 64 67 1 1 0 0 0
+ 64 68 1 0 0 0 0
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+ 70 71 1 0 0 0 0
+ 70 72 1 0 0 0 0
+ 71 73 1 0 0 0 0
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+ 75 76 1 0 0 0 0
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+ 77 78 1 6 0 0 0
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+ 78 80 1 0 0 0 0
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+ 81 83 2 0 0 0 0
+ 82 84 1 0 0 0 0
+ 84 85 1 0 0 0 0
+ 84 86 1 6 0 0 0
+ 85 87 1 0 0 0 0
+ 88 89 1 0 0 0 0
+ 88 90 2 0 0 0 0
+ 89 91 1 0 0 0 0
+ 91 92 1 0 0 0 0
+ 91 93 1 0 0 0 0
+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>
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+
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+
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+
+> <TD50_Rat_Note>
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+
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+
+> <ActivityOutcome_CPDBAS_Rat>
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+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACTINOMYCIN%20C.html
+
+$$$$
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+
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+M END
+> <DSSTox_RID>
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+
+> <DSSTox_CID>
+31
+
+> <DSSTox_Generic_SID>
+20031
+
+> <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>
+Actinomycin D
+
+> <TestSubstance_CASRN>
+50-76-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+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
+
+> <STRUCTURE_SMILES>
+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
+
+> <STRUCTURE_Parent_SMILES>
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+
+> <STRUCTURE_InChI>
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+
+> <STRUCTURE_InChIKey>
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+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
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+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+0.00111
+
+> <TD50_Rat_mmol>
+8.84168367960606E-07
+
+> <ActivityScore_CPDBAS_Rat>
+88
+
+> <TD50_Rat_Note>
+positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+peritoneal cavity
+
+> <TargetSites_Rat_Female>
+peritoneal cavity
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <Note_CPDBAS>
+TD50_Rat_Note modified v5a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACTINOMYCIN%20D.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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+
+> <STRUCTURE_ChemicalType>
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+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
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+
+> <TestSubstance_ChemicalName>
+Adipamide
+
+> <TestSubstance_CASRN>
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+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
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+
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+
+> <STRUCTURE_Parent_SMILES>
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+
+> <STRUCTURE_InChI>
+InChI=1/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)/f/h7-8H2
+
+> <STRUCTURE_InChIKey>
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+
+> <StudyType>
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+
+> <Endpoint>
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+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <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>
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+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
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+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
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+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ADIPAMIDE.html
+
+$$$$
+
+
+
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+M END
+> <DSSTox_RID>
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+
+> <DSSTox_CID>
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+
+> <DSSTox_Generic_SID>
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+
+> <DSSTox_FileID>
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+
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+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(2Z)-2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
+
+> <STRUCTURE_SMILES>
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1
+
+> <STRUCTURE_Parent_SMILES>
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+LYAHJFZLDZDIOH-SDXKRDFODJ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse; hamster
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+29.4
+
+> <TD50_Rat_mmol>
+0.118456869612026
+
+> <ActivityScore_CPDBAS_Rat>
+35
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Rat_Male>
+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
+
+$$$$
+
+
+
+ 25 29 0 0 1 0 0 0 0 0 1 V2000
+ 5.7454 -4.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5929 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5929 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4403 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2878 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2878 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4403 -4.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1352 -4.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2999 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8458 -0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1630 -0.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7454 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8980 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8980 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8859 -4.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3399 -6.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0227 -5.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4768 -7.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4647 -8.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6172 -7.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6969 -5.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6658 -6.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7454 -0.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 18 1 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 8 2 0 0 0 0
+ 9 10 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 24 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 23 1 1 0 0 0
+ 18 19 1 0 0 0 0
+ 18 22 1 6 0 0 0
+ 19 20 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 24 25 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20034
+
+> <DSSTox_CID>
+34
+
+> <DSSTox_Generic_SID>
+20034
+
+> <DSSTox_FileID>
+35_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C17H14O6
+
+> <STRUCTURE_MolecularWeight>
+314.294
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <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>
+O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC
+
+> <STRUCTURE_Parent_SMILES>
+O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+WYIWLDSPNDMZIT-BTKFHORUBM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+0.00247
+
+> <TD50_Rat_mmol>
+7.85888372033828E-06
+
+> <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
+
+$$$$
+
+
+
+ 23 27 0 0 0 0 0 0 0 0 1 V2000
+ 5.4986 -3.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3531 -3.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1987 -3.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0444 -3.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0444 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1987 -5.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3531 -5.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1987 -7.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7843 -5.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3701 -6.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -4.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7843 -3.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1987 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3531 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4986 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7675 -1.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5430 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7675 -3.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5430 -4.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8119 -4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8119 -3.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0444 -1.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0444 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 12 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 2 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 22 23 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20035
+
+> <DSSTox_CID>
+35
+
+> <DSSTox_Generic_SID>
+20035
+
+> <DSSTox_FileID>
+36_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C17H12O6
+
+> <STRUCTURE_MolecularWeight>
+312.2736
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <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
+
+> <STRUCTURE_Parent_SMILES>
+C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+OQIQSTLJSLGHID-UHFFFAOYAB
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse; rhesus; cynomolgus; tree shrew
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+0.0032
+
+> <TD50_Rat_mmol>
+1.02474240537785E-05
+
+> <ActivityScore_CPDBAS_Rat>
+77
+
+> <TD50_Rat_Note>
+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
+
+> <TargetSites_Rat_Male>
+kidney; large intestine; liver
+
+> <TargetSites_Rat_Female>
+large intestine; liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <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
+
+> <TD50_Rhesus_mg>
+0.0082
+
+> <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
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <Note_CPDBAS>
+TD50_Rat_Note modified v5a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AFLATOXIN%20B1.html
+
+$$$$
+
+
+
+ 24 28 0 0 0 0 0 0 0 0 1 V2000
+ 6.7674 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7674 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6244 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4723 -3.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6244 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4723 -2.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3202 -3.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3202 -5.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0593 -5.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2791 -4.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6244 -5.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9195 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0593 -3.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4814 -5.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0181 -4.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6244 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0716 -2.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2610 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9195 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9195 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7947 -6.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0716 -3.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9558 -5.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 5 1 0 0 0 0
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+ 3 6 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 6 1 0 0 0 0
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+ 5 11 1 0 0 0 0
+ 7 8 2 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 14 2 0 0 0 0
+ 11 22 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 12 20 2 0 0 0 0
+ 13 19 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 21 23 1 0 0 0 0
+ 22 24 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20036
+
+> <DSSTox_CID>
+36
+
+> <DSSTox_Generic_SID>
+20036
+
+> <DSSTox_FileID>
+37_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C17H12O7
+
+> <STRUCTURE_MolecularWeight>
+328.273
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+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>
+O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+XWIYFDMXXLINPU-UHFFFAOYAD
+
+> <StudyType>
+Carcinogenicity
+
+> <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
+
+$$$$
+
+
+
+ 0 0 0 0 0 0 0 0 0 0 1 V2000
+M END
+> <DSSTox_RID>
+20037
+
+> <DSSTox_Generic_SID>
+20037
+
+> <DSSTox_FileID>
+38_CPDBAS_v5c
+
+> <STRUCTURE_ChemicalType>
+no structure
+
+> <STRUCTURE_Shown>
+no structure
+
+> <TestSubstance_ChemicalName>
+Agar
+
+> <TestSubstance_CASRN>
+9002-18-0
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <STRUCTURE_InChI>
+InChI=1//
+
+> <STRUCTURE_InChIKey>
+MOSFIJXAXDLOML-UHFFFAOYAM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 230
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AGAR.html
+
+$$$$
+
+
+
+ 15 15 0 0 0 0 0 0 0 0 1 V2000
+ 5.7597 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1706 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7597 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6306 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4807 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3101 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6306 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2094 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3592 -0.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9096 -2.7245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4807 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1706 -0.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9096 -0.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0802 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 2 0 0 0 0
+ 1 11 1 0 0 0 0
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+ 5 7 1 0 0 0 0
+ 5 12 2 0 0 0 0
+ 8 12 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <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
+
+$$$$
+
+
+
+ 12 11 0 0 0 0 0 0 0 0 1 V2000
+ 0.8456 -0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9938 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1497 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2978 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4537 -1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6019 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6019 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7578 -1.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7578 -3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3343 -2.4825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6609 -0.1784 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 10 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20039
+
+> <DSSTox_CID>
+39
+
+> <DSSTox_Generic_SID>
+39223
+
+> <DSSTox_FileID>
+40_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H14N2O2S
+
+> <STRUCTURE_MolecularWeight>
+190.2633
+
+> <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>
+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 136
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALDICARB.html
+
+$$$$
+
+
+
+ 18 21 0 0 0 0 0 0 0 0 1 V2000
+ 4.3850 -2.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2104 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5400 -3.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8869 -3.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3887 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0615 -0.3260 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6126 -4.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3653 -3.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6052 -4.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7073 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2657 -4.4404 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5449 -5.2337 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.0750 0.0000 C 0 0 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 4 1 0 0 0 0
+ 1 5 1 0 0 0 0
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+ 8 16 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 13 18 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 15 18 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20040
+
+> <DSSTox_CID>
+40
+
+> <DSSTox_Generic_SID>
+20040
+
+> <DSSTox_FileID>
+41_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H8Cl6
+
+> <STRUCTURE_MolecularWeight>
+364.9099
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aldrin
+
+> <TestSubstance_CASRN>
+309-00-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene
+
+> <STRUCTURE_SMILES>
+ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2
+
+> <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>
+QBYJBZPUGVGKQQ-UHFFFAOYAT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <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
+
+> <TD50_Mouse_mg>
+1.27
+
+> <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
+
+$$$$
+
+
+
+ 23 22 0 0 0 0 0 0 0 0 2 V2000
+ 13.2448 -7.3111 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 12.6753 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6753 -3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5230 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11.5230 -5.9867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8475 -5.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1853 -5.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5230 -7.3111 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 6.9138 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7615 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1523 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3046 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4569 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6092 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0661 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2184 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3707 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5230 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6753 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 2 0 0 0 0
+ 3 5 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 22 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 19 1 0 0 0 0
+ 13 18 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 1 0 0 0 0
+M CHG 2 1 1 11 -1
+M END
+> <DSSTox_RID>
+20041
+
+> <DSSTox_CID>
+41
+
+> <DSSTox_Generic_SID>
+20041
+
+> <DSSTox_FileID>
+42_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C18H29NaO3S
+
+> <STRUCTURE_MolecularWeight>
+348.4758
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+salt Na
+
+> <STRUCTURE_Shown>
+representative isomer in mixture
+
+> <TestSubstance_ChemicalName>
+Alkylbenzenesulfonate, linear
+
+> <TestSubstance_CASRN>
+42615-29-2
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+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
+
+> <STRUCTURE_ChemicalName_IUPAC>
+sodium 4-(dodecan-2-yl)benzenesulfonate
+
+> <STRUCTURE_SMILES>
+O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)([O-])=O.[Na+]
+
+> <STRUCTURE_Parent_SMILES>
+O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)(O)=O
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+GHRHULTYHYEOQB-MFZBKVKLCJ
+
+> <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>
+structure modified v5b
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALKYLBENZENESULFONATE,%20LINEAR.html
+
+$$$$
+
+
+
+ 14 13 0 0 0 0 0 0 0 0 2 V2000
+ 0.0000 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1547 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3093 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4640 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6186 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7733 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9152 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0699 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2245 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3792 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5338 -1.1547 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 12.2063 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8740 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6885 -1.8271 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 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
+M CHG 2 11 1 14 -1
+M END
+> <DSSTox_RID>
+20042
+
+> <DSSTox_CID>
+42
+
+> <DSSTox_Generic_SID>
+20042
+
+> <DSSTox_FileID>
+43_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H27NO
+
+> <STRUCTURE_MolecularWeight>
+201.3489
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+representative isomer in mixture
+
+> <TestSubstance_ChemicalName>
+Alkyldimethylamine oxides, commercial grade
+
+> <TestSubstance_CASRN>
+NOCAS
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+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
+
+> <STRUCTURE_ChemicalName_IUPAC>
+decyl(dimethyl)amine oxide
+
+> <STRUCTURE_SMILES>
+[O-][N+](C)(C)CCCCCCCCCC
+
+> <STRUCTURE_Parent_SMILES>
+[O-][N+](C)(C)CCCCCCCCCC
+
+> <STRUCTURE_InChI>
+InChI=1/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
+
+> <STRUCTURE_InChIKey>
+ZRKZFNZPJKEWPC-UHFFFAOYAU
+
+> <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
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALKYLDIMETHYLAMINE%20OXIDES,%20COMMERCIAL%20GRADE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 4.2744 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2901 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4278 -2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2095 -2.7532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3216 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9892 -0.6126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5773 -2.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7336 -2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7336 -0.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8831 -2.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 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 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20043
+
+> <DSSTox_CID>
+43
+
+> <DSSTox_Generic_SID>
+20043
+
+> <DSSTox_FileID>
+44_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H6N4O3
+
+> <STRUCTURE_MolecularWeight>
+158.1164
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allantoin
+
+> <TestSubstance_CASRN>
+97-59-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-(2,5-dioxoimidazolidin-4-yl)urea
+
+> <STRUCTURE_SMILES>
+O=C1C(NC(=O)N1)NC(=O)N
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C(NC(=O)N1)NC(=O)N
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+POJWUDADGALRAB-BANUENCFCI
+
+> <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
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLANTOIN.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20044
+
+> <DSSTox_CID>
+44
+
+> <DSSTox_Generic_SID>
+20044
+
+> <DSSTox_FileID>
+45_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H6O
+
+> <STRUCTURE_MolecularWeight>
+58.0791
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl alcohol
+
+> <TestSubstance_CASRN>
+107-18-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+prop-2-en-1-ol
+
+> <STRUCTURE_SMILES>
+C=CCO
+
+> <STRUCTURE_Parent_SMILES>
+C=CCO
+
+> <STRUCTURE_InChI>
+InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2
+
+> <STRUCTURE_InChIKey>
+XXROGKLTLUQVRX-UHFFFAOYAC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <Note_CPDBAS>
+Mutagenicity_SAL_CPDB added v3a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20ALCOHOL.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -0.6638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20045
+
+> <DSSTox_CID>
+45
+
+> <DSSTox_Generic_SID>
+39231
+
+> <DSSTox_FileID>
+46_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H5Cl
+
+> <STRUCTURE_MolecularWeight>
+76.5248
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl chloride
+
+> <TestSubstance_CASRN>
+107-05-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3-chloroprop-1-ene
+
+> <STRUCTURE_SMILES>
+C=CCCl
+
+> <STRUCTURE_Parent_SMILES>
+C=CCCl
+
+> <STRUCTURE_InChI>
+InChI=1/C3H5Cl/c1-2-3-4/h2H,1,3H2
+
+> <STRUCTURE_InChIKey>
+OSDWBNJEKMUWAV-UHFFFAOYAQ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+NTP bioassay inadequate
+
+> <TargetSites_Rat_Male>
+NTP bioassay inadequate
+
+> <TargetSites_Rat_Female>
+NTP bioassay inadequate
+
+> <ActivityOutcome_CPDBAS_Rat>
+inconclusive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <NTP_TechnicalReport>
+TR 73
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20CHLORIDE.html
+
+$$$$
+
+
+
+ 8 8 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1485 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3041 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4526 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6082 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7567 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4231 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0895 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 8 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20046
+
+> <DSSTox_CID>
+46
+
+> <DSSTox_Generic_SID>
+39232
+
+> <DSSTox_FileID>
+47_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H10O2
+
+> <STRUCTURE_MolecularWeight>
+114.1424
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl glycidyl ether
+
+> <TestSubstance_CASRN>
+106-92-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-[(allyloxy)methyl]oxirane
+
+> <STRUCTURE_SMILES>
+C=CCOCC1CO1
+
+> <STRUCTURE_Parent_SMILES>
+C=CCOCC1CO1
+
+> <STRUCTURE_InChI>
+InChI=1/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2
+
+> <STRUCTURE_InChIKey>
+LSWYGACWGAICNM-UHFFFAOYAR
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <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
+
+> <TD50_Mouse_mg>
+182
+
+> <TD50_Mouse_mmol>
+1.59449950237598
+
+> <ActivityScore_CPDBAS_Mouse>
+26
+
+> <TargetSites_Mouse_Male>
+nasal cavity
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 376
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20GLYCIDYL%20ETHER.html
+
+$$$$
+
+
+
+ 6 5 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1525 -1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3050 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -1.3311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7624 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20047
+
+> <DSSTox_CID>
+47
+
+> <DSSTox_Generic_SID>
+20047
+
+> <DSSTox_FileID>
+48_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H5NS
+
+> <STRUCTURE_MolecularWeight>
+99.1542
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl isothiocyanate
+
+> <TestSubstance_CASRN>
+57-06-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3-isothiocyanatoprop-1-ene
+
+> <STRUCTURE_SMILES>
+C=CCN=C=S
+
+> <STRUCTURE_Parent_SMILES>
+C=CCN=C=S
+
+> <STRUCTURE_InChI>
+InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
+
+> <STRUCTURE_InChIKey>
+ZOJBYZNEUISWFT-UHFFFAOYAS
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+96
+
+> <TD50_Rat_mmol>
+0.968188942072045
+
+> <ActivityScore_CPDBAS_Rat>
+26
+
+> <TargetSites_Rat_Male>
+urinary bladder
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 234
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20ISOTHIOCYANATE.html
+
+$$$$
+
+
+
+ 10 9 0 0 0 0 0 0 0 0 1 V2000
+ 4.6087 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6087 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7629 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9171 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9171 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0713 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4626 -1.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3084 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1542 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20048
+
+> <DSSTox_CID>
+48
+
+> <DSSTox_Generic_SID>
+39233
+
+> <DSSTox_FileID>
+49_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H14O2
+
+> <STRUCTURE_MolecularWeight>
+142.1956
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl isovalerate
+
+> <TestSubstance_CASRN>
+2835-39-4
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+allyl 3-methylbutanoate
+
+> <STRUCTURE_SMILES>
+O=C(CC(C)C)OCC=C
+
+> <STRUCTURE_Parent_SMILES>
+O=C(CC(C)C)OCC=C
+
+> <STRUCTURE_InChI>
+InChI=1/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3
+
+> <STRUCTURE_InChIKey>
+HOMAGVUCNZNWBC-UHFFFAOYAF
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+123
+
+> <TD50_Rat_mmol>
+0.865005668248525
+
+> <ActivityScore_CPDBAS_Rat>
+26
+
+> <TargetSites_Rat_Male>
+hematopoietic system
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+62.8
+
+> <TD50_Mouse_mmol>
+0.441645170455345
+
+> <ActivityScore_CPDBAS_Mouse>
+32
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+hematopoietic system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 253
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20ISOVALERATE.html
+
+$$$$
+
+
+
+ 9 8 0 0 0 0 0 0 0 0 1 V2000
+ 4.6080 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4560 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -1.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4560 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 -2.6588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6080 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 2 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
+ 4 6 2 0 0 0 0
+ 7 8 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20049
+
+> <DSSTox_CID>
+49
+
+> <DSSTox_Generic_SID>
+20049
+
+> <DSSTox_FileID>
+50_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H7N3O2
+
+> <STRUCTURE_MolecularWeight>
+129.1182
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Allyl-1-nitrosourea
+
+> <TestSubstance_CASRN>
+760-56-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-nitroso-1-prop-2-en-1-ylurea
+
+> <STRUCTURE_SMILES>
+NC(=O)N(CC=C)N=O
+
+> <STRUCTURE_Parent_SMILES>
+NC(=O)N(CC=C)N=O
+
+> <STRUCTURE_InChI>
+InChI=1/C4H7N3O2/c1-2-3-7(6-9)4(5)8/h2H,1,3H2,(H2,5,8)/f/h5H2
+
+> <STRUCTURE_InChIKey>
+WBBDVRPSJSJSPC-GLFQYTTQCA
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+0.341
+
+> <TD50_Rat_mmol>
+2.64099096796579E-03
+
+> <ActivityScore_CPDBAS_Rat>
+52
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+large intestine; lung; stomach
+
+> <TargetSites_Rat_Female>
+mammary gland; stomach; uterus
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ALLYL-1-NITROSOUREA.html
+
+$$$$
+
+
+
+ 7 5 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1521 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3042 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4563 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6084 -0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5945 -1.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9263 -1.9954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 6 7 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20050
+
+> <DSSTox_CID>
+50
+
+> <DSSTox_Generic_SID>
+20050
+
+> <DSSTox_FileID>
+51_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H9ClN2
+
+> <STRUCTURE_MolecularWeight>
+108.5705
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allylhydrazine.HCl
+
+> <TestSubstance_CASRN>
+52207-83-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [7422-78-8]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+prop-2-en-1-ylhydrazine hydrochloride
+
+> <STRUCTURE_SMILES>
+C=CCNN.HCl
+
+> <STRUCTURE_Parent_SMILES>
+C=CCNN
+
+> <STRUCTURE_InChI>
+InChI=1/C3H8N2.ClH/c1-2-3-5-4;/h2,5H,1,3-4H2;1H
+
+> <STRUCTURE_InChIKey>
+PWGPATVPEGLIAN-UHFFFAOYAO
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+34.2
+
+> <TD50_Mouse_mmol>
+0.315002694101989
+
+> <ActivityScore_CPDBAS_Mouse>
+34
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+lung
+
+> <TargetSites_Mouse_Female>
+lung; vascular system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYLHYDRAZINE.HCl.html
+
+$$$$
+
+
+
+ 12 8 0 0 0 0 0 0 0 0 2 V2000
+ 5.3200 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3200 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3200 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9900 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 6.6500 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.3300 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3300 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3300 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.6600 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.3250 -3.9900 0.0000 Al 0 1 0 0 0 0 0 0 0 0 0 0
+ 1.9950 -3.9900 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 10 1 0 0 0 0
+M CHG 6 4 -1 5 -1 9 -1 10 -1 11 3 12 1
+M END
+> <DSSTox_RID>
+20051
+
+> <DSSTox_CID>
+51
+
+> <DSSTox_Generic_SID>
+39234
+
+> <DSSTox_FileID>
+52_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+AlKO8S2
+
+> <STRUCTURE_MolecularWeight>
+258.18674
+
+> <STRUCTURE_ChemicalType>
+inorganic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aluminum potassium sulfate
+
+> <TestSubstance_CASRN>
+10043-67-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+aluminum potassium sulfate
+
+> <STRUCTURE_SMILES>
+O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+]
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+GRLPQNLYRHEGIJ-MHPHYJPNCZ
+
+> <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
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALUMINUM%20POTASSIUM%20SULFATE.html
+
+$$$$
+
+
+
+ 19 21 0 0 0 0 0 0 0 0 1 V2000
+ 3.4588 -5.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4588 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6036 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9095 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6036 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4588 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4588 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3059 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3059 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0624 -3.9909 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 -5.3212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 18 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 17 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20052
+
+> <DSSTox_CID>
+52
+
+> <DSSTox_Generic_SID>
+39235
+
+> <DSSTox_FileID>
+53_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H7Br2NO2
+
+> <STRUCTURE_MolecularWeight>
+381.0189
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Amino-2,4-dibromoanthraquinone
+
+> <TestSubstance_CASRN>
+81-49-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-amino-2,4-dibromo-9,10-anthraquinone
+
+> <STRUCTURE_SMILES>
+O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+ZINRVIQBCHAZMM-UHFFFAOYAC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+46
+
+> <TD50_Rat_mmol>
+0.120728919221592
+
+> <ActivityScore_CPDBAS_Rat>
+35
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+kidney; large intestine; liver; urinary bladder
+
+> <TargetSites_Rat_Female>
+kidney; large intestine; liver; urinary bladder
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+477
+
+> <TD50_Mouse_mmol>
+1.25190640149347
+
+> <ActivityScore_CPDBAS_Mouse>
+27
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver; lung; stomach
+
+> <TargetSites_Mouse_Female>
+liver; lung; stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 383
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-AMINO-2,4-DIBROMOANTHRAQUINONE.html
+
+$$$$
+
+
+
+ 14 14 0 0 0 0 0 0 0 0 1 V2000
+ 5.9919 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3210 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9919 -2.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3210 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9977 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3268 -2.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9977 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9942 -2.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3326 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9942 -4.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3245 -2.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9861 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3187 -3.4572 0.0000 C 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
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 12 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
+ 6 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20053
+
+> <DSSTox_CID>
+53
+
+> <DSSTox_Generic_SID>
+20053
+
+> <DSSTox_FileID>
+54_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H14N2O2
+
+> <STRUCTURE_MolecularWeight>
+194.2304
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Amino-4-ethoxyacetanilide
+
+> <TestSubstance_CASRN>
+17026-81-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-[3-amino-4-(ethyloxy)phenyl]acetamide
+
+> <STRUCTURE_SMILES>
+NC1=C(C=CC(=C1)NC(=O)C)OCC
+
+> <STRUCTURE_Parent_SMILES>
+NC1=C(C=CC(=C1)NC(=O)C)OCC
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+XTXFAVHDQCHWCS-XWKXFZRBCV
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <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
+
+> <TD50_Mouse_mg>
+2070
+
+> <TD50_Mouse_mmol>
+10.6574460022736
+
+> <ActivityScore_CPDBAS_Mouse>
+17
+
+> <TargetSites_Mouse_Male>
+thyroid gland
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 112
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINO-4-ETHOXYACETANILIDE.html
+
+$$$$
+
+
+
+ 18 19 0 0 0 0 0 0 0 0 1 V2000
+ 3.6099 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1990 -6.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0854 -5.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4149 -5.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9548 -4.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2763 -4.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0579 -5.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1965 -6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9637 -3.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8114 -3.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6591 -3.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6591 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8114 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9637 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8114 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3296 -3.8195 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
+ 3 4 1 0 0 0 0
+ 3 11 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 17 18 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20054
+
+> <DSSTox_CID>
+54
+
+> <DSSTox_Generic_SID>
+20054
+
+> <DSSTox_FileID>
+55_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H15ClN2
+
+> <STRUCTURE_MolecularWeight>
+246.7353
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Amino-9-ethylcarbazole.HCl
+
+> <TestSubstance_CASRN>
+6109-97-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [132-32-1]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+9-ethyl-9H-carbazol-3-amine hydrochloride
+
+> <STRUCTURE_SMILES>
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+UUYSTZWIFZYHRM-UHFFFAOYAB
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+57.2
+
+> <TD50_Rat_mmol>
+0.231827387487725
+
+> <ActivityScore_CPDBAS_Rat>
+32
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+ear Zymbals gland; liver; skin
+
+> <TargetSites_Rat_Female>
+ear Zymbals gland; liver; uterus
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+38.6
+
+> <TD50_Mouse_mmol>
+0.156442957290667
+
+> <ActivityScore_CPDBAS_Mouse>
+37
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 93
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE.HCl.html
+
+$$$$
+
+
+
+ 16 18 0 0 0 0 0 0 0 0 1 V2000
+ 2.8854 -1.7137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0066 -2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9547 -3.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0312 -4.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3168 -1.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6738 -2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6738 -5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2469 -3.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3934 -2.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3235 -4.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6145 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3475 0.0000 0.0000 C 0 0 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 15 1 0 0 0 0
+ 2 4 2 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 6 10 2 0 0 0 0
+ 7 11 2 0 0 0 0
+ 8 13 2 0 0 0 0
+ 9 12 2 0 0 0 0
+ 10 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
+M END
+> <DSSTox_RID>
+20055
+
+> <DSSTox_CID>
+55
+
+> <DSSTox_Generic_SID>
+20055
+
+> <DSSTox_FileID>
+56_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H15N2
+
+> <STRUCTURE_MolecularWeight>
+210.2744
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+representative component in mixture
+
+> <TestSubstance_ChemicalName>
+3-Amino-9-ethylcarbazole mixture
+
+> <TestSubstance_CASRN>
+NOCAS
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+mixture, structure shown 3-Amino-9-ethylcarbazole [132-32-1]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+9-ethyl-9H-carbazol-3-amine
+
+> <STRUCTURE_SMILES>
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)
+
+> <STRUCTURE_Parent_SMILES>
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+OXEUETBFKVCRNP-UHFFFAOYAV
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+26.4
+
+> <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>
+ear Zymbals gland; liver; skin
+
+> <TargetSites_Rat_Female>
+ear Zymbals gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+38
+
+> <ActivityScore_CPDBAS_Mouse>
+50
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <Note_CPDBAS>
+TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture
+
+> <NTP_TechnicalReport>
+TR 93
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE%20MIXTURE.html
+
+$$$$
+
+
+
+ 20 21 0 0 0 0 0 0 0 0 1 V2000
+ 14.3944 -3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1277 -2.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8542 -1.6410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1345 -3.8289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8822 -3.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8026 -4.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7230 -3.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4563 -3.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 -2.9365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2108 -3.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2176 -2.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9509 -2.8789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9720 -1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6621 -2.2599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8925 -0.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1016 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2531 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1405 -2.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4648 -2.1592 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 20 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 17 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 17 18 1 0 0 0 0
+ 19 20 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20056
+
+> <DSSTox_CID>
+56
+
+> <DSSTox_Generic_SID>
+39236
+
+> <DSSTox_FileID>
+57_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H14N8S3
+
+> <STRUCTURE_MolecularWeight>
+330.4561
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Amino-4-[2-[(2-guanidinothiazol-4-yl)methylthio], ethylamino]-1,2,5-thiadiazole
+
+> <TestSubstance_CASRN>
+78441-84-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+BL-6341
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-{4-[({2-[(4-amino-1,2,5-thiadiazol-3-yl)amino]ethyl}sulfanyl)methyl]-1,3-thiazol-2-yl}guanidine
+
+> <STRUCTURE_SMILES>
+N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1
+
+> <STRUCTURE_Parent_SMILES>
+N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+MOMKQYRYLQUFMV-GVMYFUFNCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+4990
+
+> <TD50_Rat_mmol>
+15.1003416187506
+
+> <ActivityScore_CPDBAS_Rat>
+14
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <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>
+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
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINO-4-[2-[(2-GUANIDINOTHIAZOL-4-YL)METHYLTHIO].html
+
+$$$$
+
+
+
+ 18 20 0 0 0 0 0 0 0 0 1 V2000
+ 4.6526 -4.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9902 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6526 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9853 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6477 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9853 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6526 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9902 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6575 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9951 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9951 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6575 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9951 -4.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6624 -4.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6624 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9804 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6477 -3.4555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 17 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
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20057
+
+> <DSSTox_CID>
+57
+
+> <DSSTox_Generic_SID>
+20057
+
+> <DSSTox_FileID>
+58_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H11NO2
+
+> <STRUCTURE_MolecularWeight>
+237.2533
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Amino-2-methylanthraquinone
+
+> <TestSubstance_CASRN>
+82-28-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+C.I. 60700
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-amino-2-methylanthracene-9,10-dione
+
+> <STRUCTURE_SMILES>
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+ZLCUIOWQYBYEBG-UHFFFAOYAP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+59.2
+
+> <TD50_Rat_mmol>
+0.249522345948402
+
+> <ActivityScore_CPDBAS_Rat>
+32
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+kidney; liver
+
+> <TargetSites_Rat_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+174
+
+> <TD50_Mouse_mmol>
+0.733393381672668
+
+> <ActivityScore_CPDBAS_Mouse>
+30
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 111
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-AMINO-2-METHYLANTHRAQUINONE.html
+
+$$$$
+
+
+
+ 14 15 0 0 0 0 0 0 0 0 2 V2000
+ 2.3652 -3.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1511 -2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2950 -1.4299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5900 -1.1511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2555 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5865 -2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6908 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5469 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2430 -3.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8419 -1.3310 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 7.8419 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9931 -1.9965 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4174 0.0000 N 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
+ 2 3 2 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+M CHG 2 11 1 13 -1
+M END
+> <DSSTox_RID>
+20058
+
+> <DSSTox_CID>
+58
+
+> <DSSTox_Generic_SID>
+20058
+
+> <DSSTox_FileID>
+59_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H4N4O4
+
+> <STRUCTURE_MolecularWeight>
+196.122
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole
+
+> <TestSubstance_CASRN>
+3775-55-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine
+
+> <STRUCTURE_SMILES>
+O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N
+
+> <STRUCTURE_Parent_SMILES>
+O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+VTWQUFUBSCXPOW-IAUQMDSZCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+3.67
+
+> <TD50_Rat_mmol>
+1.87128420065062E-02
+
+> <ActivityScore_CPDBAS_Rat>
+44
+
+> <TargetSites_Rat_Female>
+kidney; lung; mammary gland; stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOLE.html
+
+$$$$
+
+
+
+ 14 15 0 0 0 0 0 0 0 0 2 V2000
+ 8.4233 -3.5294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5389 -2.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2248 -2.6870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6857 -1.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3970 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4957 -2.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2743 -1.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0698 -1.9626 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1877 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.9266 -3.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5523 -0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6713 -0.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8168 -1.2551 0.0000 N 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 14 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 13 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 12 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 13 14 1 0 0 0 0
+M CHG 2 8 1 9 -1
+M END
+> <DSSTox_RID>
+20059
+
+> <DSSTox_CID>
+59
+
+> <DSSTox_Generic_SID>
+20059
+
+> <DSSTox_FileID>
+60_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H4N4O3S
+
+> <STRUCTURE_MolecularWeight>
+212.1826
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole
+
+> <TestSubstance_CASRN>
+712-68-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
+
+> <STRUCTURE_SMILES>
+NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+SXZZHGJWUBJKHH-IAUQMDSZCG
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+0.662
+
+> <TD50_Rat_mmol>
+3.11995422810353E-03
+
+> <ActivityScore_CPDBAS_Rat>
+52
+
+> <TargetSites_Rat_Female>
+kidney; lung; mammary gland; stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE.html
+
+$$$$
+
+
+
+ 14 15 0 0 0 0 0 0 0 0 2 V2000
+ 5.7002 -2.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4855 -1.6853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7473 -2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7473 -3.4236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4855 -3.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8238 -1.3147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3678 -2.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5825 -3.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3207 -3.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3207 -2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5825 -1.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2442 -1.3147 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.7912 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.4471 0.0000 0.0000 O 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 7 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 6 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 11 1 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
+ 10 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 2 0 0 0 0
+M CHG 2 12 1 13 -1
+M END
+> <DSSTox_RID>
+20060
+
+> <DSSTox_CID>
+60
+
+> <DSSTox_Generic_SID>
+39237
+
+> <DSSTox_FileID>
+61_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H5N3O3S
+
+> <STRUCTURE_MolecularWeight>
+211.1948
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-4-(5-nitro-2-furyl)thiazole
+
+> <TestSubstance_CASRN>
+38514-71-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-(5-nitrofuran-2-yl)-1,3-thiazol-2-amine
+
+> <STRUCTURE_SMILES>
+NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+ZAVLMIGIVYJYMU-FSHFIPFOCT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+5.85
+
+> <TD50_Rat_mmol>
+2.76995456327523E-02
+
+> <ActivityScore_CPDBAS_Rat>
+42
+
+> <TargetSites_Rat_Female>
+stomach; urinary bladder
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+7.87
+
+> <TD50_Mouse_mmol>
+3.72641750649164E-02
+
+> <ActivityScore_CPDBAS_Mouse>
+44
+
+> <TargetSites_Mouse_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-4-(5-NITRO-2-FURYL)THIAZOLE.html
+
+$$$$
+
+
+
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+ 1.0586 -8.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+M CHG 2 14 1 16 -1
+M END
+> <DSSTox_RID>
+20061
+
+> <DSSTox_CID>
+61
+
+> <DSSTox_Generic_SID>
+20061
+
+> <DSSTox_FileID>
+62_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H6N4O4
+
+> <STRUCTURE_MolecularWeight>
+222.1598
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+trans-5-Amino-3[2-(5-nitro-2-furyl)vinyl]-1,2,4-oxadiazole
+
+> <TestSubstance_CASRN>
+28754-68-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine
+
+> <STRUCTURE_SMILES>
+NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1
+
+> <STRUCTURE_InChI>
+InChI=1/C8H6N4O4/c9-8-10-6(11-16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,10,11)/b3-1+/f/h9H2
+
+> <STRUCTURE_InChIKey>
+RMZNNIOKNRDECR-OYGOROAMDP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+112
+
+> <TD50_Mouse_mmol>
+0.504141613379198
+
+> <ActivityScore_CPDBAS_Mouse>
+32
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+hematopoietic system; stomach
+
+> <TargetSites_Mouse_Female>
+hematopoietic system; stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/trans-5-AMINO-3[2-(5-NITRO-2-FURYL)VINYL]-1,2,4-OX.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 2 V2000
+ 0.0000 -3.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6552 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 7 8 2 0 0 0 0
+M CHG 2 2 1 11 -1
+M END
+> <DSSTox_RID>
+20062
+
+> <DSSTox_CID>
+62
+
+> <DSSTox_Generic_SID>
+20062
+
+> <DSSTox_FileID>
+63_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H6N2O3
+
+> <STRUCTURE_MolecularWeight>
+154.1234
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-4-nitrophenol
+
+> <TestSubstance_CASRN>
+99-57-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-amino-4-nitrophenol
+
+> <STRUCTURE_SMILES>
+O=[N+](C1=CC(=C(C=C1)O)N)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+O=[N+](C1=CC(=C(C=C1)O)N)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2
+
+> <STRUCTURE_InChIKey>
+VLZVIIYRNMWPSN-UHFFFAOYAN
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+839
+
+> <TD50_Rat_mmol>
+5.44368992638366
+
+> <ActivityScore_CPDBAS_Rat>
+18
+
+> <TargetSites_Rat_Male>
+kidney
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 339
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-4-NITROPHENOL.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 2 V2000
+ 0.0000 -3.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6642 -2.3037 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.6567 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9835 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6552 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1488 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 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
+ 6 9 1 0 0 0 0
+ 7 8 2 0 0 0 0
+M CHG 2 2 1 11 -1
+M END
+> <DSSTox_RID>
+20063
+
+> <DSSTox_CID>
+63
+
+> <DSSTox_Generic_SID>
+20063
+
+> <DSSTox_FileID>
+64_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H6N2O3
+
+> <STRUCTURE_MolecularWeight>
+154.1234
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-5-nitrophenol
+
+> <TestSubstance_CASRN>
+121-88-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-amino-5-nitrophenol
+
+> <STRUCTURE_SMILES>
+O=[N+](C1=CC(=C(C=C1)N)O)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+O=[N+](C1=CC(=C(C=C1)N)O)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2
+
+> <STRUCTURE_InChIKey>
+DOPJTDJKZNWLRB-UHFFFAOYAU
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+111
+
+> <TD50_Rat_mmol>
+0.720202123752785
+
+> <ActivityScore_CPDBAS_Rat>
+27
+
+> <TargetSites_Rat_Male>
+pancreas
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <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>
+active
+
+> <NTP_TechnicalReport>
+TR 334
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-NITROPHENOL.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 2 V2000
+ 1.9968 -4.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6577 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6544 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6656 -2.3039 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 8 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+M CHG 2 9 1 11 -1
+M END
+> <DSSTox_RID>
+20064
+
+> <DSSTox_CID>
+64
+
+> <DSSTox_Generic_SID>
+20064
+
+> <DSSTox_FileID>
+65_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H6N2O3
+
+> <STRUCTURE_MolecularWeight>
+154.1234
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Amino-2-nitrophenol
+
+> <TestSubstance_CASRN>
+119-34-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-amino-2-nitrophenol
+
+> <STRUCTURE_SMILES>
+OC1=C(C=C(C=C1)N)[N+](=O)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+OC1=C(C=C(C=C1)N)[N+](=O)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2
+
+> <STRUCTURE_InChIKey>
+WHODQVWERNSQEO-UHFFFAOYAM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+309
+
+> <TD50_Rat_mmol>
+2.00488699314965
+
+> <ActivityScore_CPDBAS_Rat>
+23
+
+> <TargetSites_Rat_Male>
+urinary bladder
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <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>
+active
+
+> <NTP_TechnicalReport>
+TR 94
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-AMINO-2-NITROPHENOL.html
+
+$$$$
+
+
+
+ 15 16 0 0 0 0 0 0 0 0 2 V2000
+ 3.1238 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3406 -2.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.1074 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 2 0 0 0 0
+M CHG 2 13 1 14 -1
+M END
+> <DSSTox_RID>
+20065
+
+> <DSSTox_CID>
+65
+
+> <DSSTox_Generic_SID>
+39238
+
+> <DSSTox_FileID>
+66_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H7N3O2S
+
+> <STRUCTURE_MolecularWeight>
+221.2332
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-4-(p-nitrophenyl)thiazole
+
+> <TestSubstance_CASRN>
+2104-09-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-(4-nitrophenyl)-1,3-thiazol-2-amine
+
+> <STRUCTURE_SMILES>
+NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1
+
+> <STRUCTURE_InChI>
+InChI=1/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)/f/h10H2
+
+> <STRUCTURE_InChIKey>
+RIKJWJIWXCUKQV-GIMVELNWCN
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+9.95
+
+> <TD50_Mouse_mmol>
+4.49751664759177E-02
+
+> <ActivityScore_CPDBAS_Mouse>
+43
+
+> <TargetSites_Mouse_Female>
+hematopoietic system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-4-(p-NITROPHENYL)THIAZOLE.html
+
+$$$$
+
+
+
+ 9 9 0 0 0 0 0 0 0 0 2 V2000
+ 5.1188 -0.2969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4533 -1.4486 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.1225 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3393 -2.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0749 -2.1141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0749 -0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3393 -0.3737 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1188 -2.6003 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+M CHG 2 2 1 9 -1
+M END
+> <DSSTox_RID>
+20066
+
+> <DSSTox_CID>
+66
+
+> <DSSTox_Generic_SID>
+20066
+
+> <DSSTox_FileID>
+67_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H3N3O2S
+
+> <STRUCTURE_MolecularWeight>
+145.1398
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-5-nitrothiazole
+
+> <TestSubstance_CASRN>
+121-66-4
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-nitro-1,3-thiazol-2-amine
+
+> <STRUCTURE_SMILES>
+O=[N+](C1=CN=C(S1)N)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+O=[N+](C1=CN=C(S1)N)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)/f/h4H2
+
+> <STRUCTURE_InChIKey>
+MIHADVKEHAFNPG-LGEMBHMGCP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+44.6
+
+> <TD50_Rat_mmol>
+0.307289937012453
+
+> <ActivityScore_CPDBAS_Rat>
+31
+
+> <TargetSites_Rat_Male>
+no positive results; NTP assigned level of evidence positive
+
+> <TargetSites_Rat_Female>
+kidney; lung; mammary gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <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>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active
+
+> <Note_CPDBAS>
+TargetSites_Rat_Male modified v3a
+
+> <NTP_TechnicalReport>
+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".
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-NITROTHIAZOLE.html
+
+$$$$
+
+
+
+ 16 16 0 0 0 0 0 0 0 0 1 V2000
+ 3.1225 -2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3401 -3.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0740 -3.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.7911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0740 -1.6786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1212 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5493 -5.2563 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6944 -5.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3970 -5.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 8 1 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 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
+ 8 13 2 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
+ 12 13 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20067
+
+> <DSSTox_CID>
+67
+
+> <DSSTox_Generic_SID>
+20067
+
+> <DSSTox_FileID>
+68_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H10MgN2O4
+
+> <STRUCTURE_MolecularWeight>
+234.494
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex Mg(OH)2
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-5-phenyl-2-oxazolin-4-one + Mg(OH)2
+
+> <TestSubstance_CASRN>
+18968-99-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [2152-34-3]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-amino-5-phenyl-1,3-oxazol-4(5H)-one - dihydroxymagnesium (1:1)
+
+> <STRUCTURE_SMILES>
+NC1=NC(C(C2=CC=CC=C2)O1)=O.O[Mg]O
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NC(C(C2=CC=CC=C2)O1)=O
+
+> <STRUCTURE_InChI>
+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;
+
+> <STRUCTURE_InChIKey>
+JOPOQPCBCUIPFX-VWMXNRJTCY
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-PHENYL-2-OXAZOLIN-4-ONE%20+%20Mg(OH)2.html
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 3.3283 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9907 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9954 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.9814 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3190 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
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+ 11 12 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20068
+
+> <DSSTox_CID>
+68
+
+> <DSSTox_Generic_SID>
+20068
+
+> <DSSTox_FileID>
+69_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H9NO2
+
+> <STRUCTURE_MolecularWeight>
+223.2268
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Aminoanthraquinone
+
+> <TestSubstance_CASRN>
+117-79-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-amino-9,10-anthraquinone
+
+> <STRUCTURE_SMILES>
+O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+XOGPDSATLSAZEK-UHFFFAOYAH
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+101
+
+> <TD50_Rat_mmol>
+0.452454633583423
+
+> <ActivityScore_CPDBAS_Rat>
+29
+
+> <TargetSites_Rat_Male>
+liver
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+1190
+
+> <TD50_Mouse_mmol>
+5.33090112835914
+
+> <ActivityScore_CPDBAS_Mouse>
+20
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+hematopoietic system; liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 144
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINOANTHRAQUINONE.html
+
+$$$$
+
+
+
+ 17 18 0 0 0 0 0 0 0 0 1 V2000
+ 2.6631 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9948 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.9793 -4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.9741 -3.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6475 -1.1570 0.0000 C 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
+ 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
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+ 9 10 1 0 0 0 0
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+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20069
+
+> <DSSTox_CID>
+69
+
+> <DSSTox_Generic_SID>
+20069
+
+> <DSSTox_FileID>
+70_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H15N3
+
+> <STRUCTURE_MolecularWeight>
+225.289
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+o-Aminoazotoluene
+
+> <TestSubstance_CASRN>
+97-56-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-methyl-4-[(E)-(2-methylphenyl)diazenyl]aniline
+
+> <STRUCTURE_SMILES>
+CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C
+
+> <STRUCTURE_Parent_SMILES>
+CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C
+
+> <STRUCTURE_InChI>
+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+
+
+> <STRUCTURE_InChIKey>
+PFRYFZZSECNQOL-WUKNDPDIBU
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+4.04
+
+> <TD50_Rat_mmol>
+1.79325222270062E-02
+
+> <ActivityScore_CPDBAS_Rat>
+44
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+liver
+
+> <TargetSites_Rat_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/o-AMINOAZOTOLUENE.html
+
+$$$$
+
+
+
+ 9 8 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1544 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3088 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4632 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.0727 -0.6620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20070
+
+> <DSSTox_CID>
+70
+
+> <DSSTox_Generic_SID>
+20070
+
+> <DSSTox_FileID>
+71_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H13NO2
+
+> <STRUCTURE_MolecularWeight>
+131.1742
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+6-Aminocaproic acid
+
+> <TestSubstance_CASRN>
+60-32-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+6-aminohexanoic acid
+
+> <STRUCTURE_SMILES>
+OC(=O)CCCCCN
+
+> <STRUCTURE_Parent_SMILES>
+OC(=O)CCCCCN
+
+> <STRUCTURE_InChI>
+InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H
+
+> <STRUCTURE_InChIKey>
+SLXKOJJOQWFEFD-FZOZFQFYCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/6-AMINOCAPROIC%20ACID.html
+
+$$$$
+
+
+
+ 13 14 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.1562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3316 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3251 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 2 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20071
+
+> <DSSTox_CID>
+71
+
+> <DSSTox_Generic_SID>
+20071
+
+> <DSSTox_FileID>
+72_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H11N
+
+> <STRUCTURE_MolecularWeight>
+169.2224
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Aminodiphenyl
+
+> <TestSubstance_CASRN>
+92-67-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+biphenyl-4-amine
+
+> <STRUCTURE_SMILES>
+NC1=CC=C(C=C1)C2=CC=CC=C2
+
+> <STRUCTURE_Parent_SMILES>
+NC1=CC=C(C=C1)C2=CC=CC=C2
+
+> <STRUCTURE_InChI>
+InChI=1/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2
+
+> <STRUCTURE_InChIKey>
+DMVOXQPQNTYEKQ-UHFFFAOYAX
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Mouse_mg>
+2.1
+
+> <TD50_Mouse_mmol>
+1.24097046253924E-02
+
+> <ActivityScore_CPDBAS_Mouse>
+50
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver; urinary bladder
+
+> <TargetSites_Mouse_Female>
+liver; urinary bladder
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.html
+
+$$$$
+
+
+
+ 15 15 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3339 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9969 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3308 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9937 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3308 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9969 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3276 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9906 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3245 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9875 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3245 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9906 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3308 -3.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6567 -3.6343 0.0000 Cl 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
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20072
+
+> <DSSTox_CID>
+72
+
+> <DSSTox_Generic_SID>
+20072
+
+> <DSSTox_FileID>
+73_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H12ClN
+
+> <STRUCTURE_MolecularWeight>
+205.6865
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Aminodiphenyl.HCl
+
+> <TestSubstance_CASRN>
+2113-61-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [92-67-1]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+biphenyl-4-amine hydrochloride
+
+> <STRUCTURE_SMILES>
+NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+NC1(=CC=C(C=C1)C2=CC=CC=C2)
+
+> <STRUCTURE_InChI>
+InChI=1/C12H11N.ClH/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,13H2;1H
+
+> <STRUCTURE_InChIKey>
+GUHXYHYUBFCYGJ-UHFFFAOYAT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+0.98
+
+> <TD50_Rat_mmol>
+4.76453243163747E-03
+
+> <ActivityScore_CPDBAS_Rat>
+50
+
+> <TargetSites_Rat_Female>
+mammary gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.HCl.html
+
+$$$$
+
+
+
+ 14 16 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -2.8880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0775 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2943 -2.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3645 -1.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6692 -2.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3363 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6630 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3301 -2.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6630 -3.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3363 -3.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4420 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2326 -0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9382 -0.7770 0.0000 C 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
+ 2 14 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 12 2 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
+ 6 11 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20073
+
+> <DSSTox_CID>
+73
+
+> <DSSTox_Generic_SID>
+39239
+
+> <DSSTox_FileID>
+74_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H9NO
+
+> <STRUCTURE_MolecularWeight>
+183.2092
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Aminodiphenylene oxide
+
+> <TestSubstance_CASRN>
+3693-22-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+dibenzo[b,d]furan-2-amine
+
+> <STRUCTURE_SMILES>
+NC3=CC1=C(C=C3)OC2=C1C=CC=C2
+
+> <STRUCTURE_Parent_SMILES>
+NC3=CC1=C(C=C3)OC2=C1C=CC=C2
+
+> <STRUCTURE_InChI>
+InChI=1/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2
+
+> <STRUCTURE_InChIKey>
+FFYZMBQLAYDJIG-UHFFFAOYAK
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+4.24
+
+> <TD50_Mouse_mmol>
+0.023142942603319
+
+> <ActivityScore_CPDBAS_Mouse>
+47
+
+> <TD50_Mouse_Note>
+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
+
+> <TargetSites_Mouse_Male>
+liver; urinary bladder
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <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/2-AMINODIPHENYLENE%20OXIDE.html
+
+$$$$
+
+
+
+ 12 12 0 0 0 0 0 0 0 0 1 V2000
+ 4.0663 -4.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6134 -2.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3039 -2.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7568 -1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0663 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9228 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5241 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3039 -4.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1519 -4.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -4.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1519 -2.0676 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
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 12 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20074
+
+> <DSSTox_CID>
+74
+
+> <DSSTox_Generic_SID>
+20074
+
+> <DSSTox_FileID>
+75_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H17NO2
+
+> <STRUCTURE_MolecularWeight>
+171.2388
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-(Aminomethyl)cyclohexaneacetic acid
+
+> <TestSubstance_CASRN>
+60142-96-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+[1-(aminomethyl)cyclohexyl]acetic acid
+
+> <STRUCTURE_SMILES>
+NCC1(CC(=O)O)CCCCC1
+
+> <STRUCTURE_Parent_SMILES>
+NCC1(CC(=O)O)CCCCC1
+
+> <STRUCTURE_InChI>
+InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H
+
+> <STRUCTURE_InChIKey>
+UGJMXCAKCUNAIE-WXRBYKJCCG
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+5850
+
+> <TD50_Rat_mmol>
+34.1628182397914
+
+> <ActivityScore_CPDBAS_Rat>
+10
+
+> <TargetSites_Rat_Male>
+pancreas
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <Note_CPDBAS>
+Rat added v3a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-(AMINOMETHYL)CYCLOHEXANEACETIC%20ACID.html
+
+$$$$
+
+
+
+ 19 18 0 0 0 0 0 0 0 0 1 V2000
+ 1.3251 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3129 -4.5673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9543 -2.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2829 -3.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2829 -1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9666 -3.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9666 -1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3129 -2.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9543 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3129 -6.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9666 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9877 -4.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9666 -8.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4827 -6.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1133 -5.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4827 -5.3448 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8343 -5.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4827 -3.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 4 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 19 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20075
+
+> <DSSTox_CID>
+75
+
+> <DSSTox_Generic_SID>
+20075
+
+> <DSSTox_FileID>
+76_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H18N2O6S
+
+> <STRUCTURE_MolecularWeight>
+294.3247
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex H2SO4
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2,2'-[(4-Aminophenyl)imino]bisethanol sulfate
+
+> <TestSubstance_CASRN>
+54381-16-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [7575-35-1]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2,2'-[(4-aminophenyl)imino]diethanol sulfate (salt)
+
+> <STRUCTURE_SMILES>
+OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1
+
+> <STRUCTURE_Parent_SMILES>
+OCCN(CCO)c1ccc(N)cc1
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+KMCFMEHSEWDYKG-ATDHBCBACR
+
+> <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/2,2'-[(4-AMINOPHENYL)IMINO]BISETHANOL%20SULFATE.html
+
+$$$$
+
+
+
+ 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
+> <DSSTox_RID>
+20076
+
+> <DSSTox_CID>
+76
+
+> <DSSTox_Generic_SID>
+20076
+
+> <DSSTox_FileID>
+77_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C2H4N4
+
+> <STRUCTURE_MolecularWeight>
+84.08
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Aminotriazole
+
+> <TestSubstance_CASRN>
+61-82-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+tautomers
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1H-1,2,4-triazol-3-amine
+
+> <STRUCTURE_SMILES>
+C1(N=CNN=1)N
+
+> <STRUCTURE_Parent_SMILES>
+C1(N=CNN=1)N
+
+> <STRUCTURE_InChI>
+InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h5H,3H2
+
+> <STRUCTURE_InChIKey>
+KLSJWNVTNUYHDU-YPUDGCQOCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse; hamster
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+9.94
+
+> <TD50_Rat_mmol>
+0.118220742150333
+
+> <ActivityScore_CPDBAS_Rat>
+35
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+thyroid gland
+
+> <TargetSites_Rat_Female>
+pituitary gland; thyroid gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+25.3
+
+> <TD50_Mouse_mmol>
+0.300903901046622
+
+> <ActivityScore_CPDBAS_Mouse>
+34
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityScore_CPDBAS_Hamster>
+0
+
+> <TD50_Hamster_Note>
+no positive results
+
+> <TargetSites_Hamster_Male>
+no positive results
+
+> <TargetSites_Hamster_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINOTRIAZOLE.html
+
+$$$$
+
+
+
+ 14 13 0 0 0 0 0 0 0 0 1 V2000
+ 1.1352 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2703 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4055 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5680 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7032 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8383 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9735 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1086 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2712 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4063 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5415 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1352 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6766 -2.0241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 11 14 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20077
+
+> <DSSTox_CID>
+77
+
+> <DSSTox_Generic_SID>
+20077
+
+> <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>
+11-Aminoundecanoic acid
+
+> <TestSubstance_CASRN>
+2432-99-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+11-aminoundecanoic acid
+
+> <STRUCTURE_SMILES>
+OC(=O)CCCCCCCCCCN
+
+> <STRUCTURE_Parent_SMILES>
+OC(=O)CCCCCCCCCCN
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+GUOSQNAUYHMCRU-NDKGDYFDCZ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+1100
+
+> <TD50_Rat_mmol>
+5.46432343231044
+
+> <ActivityScore_CPDBAS_Rat>
+18
+
+> <TargetSites_Rat_Male>
+liver; urinary bladder
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <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>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active
+
+> <NTP_TechnicalReport>
+TR 216
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/11-AMINOUNDECANOIC%20ACID.html
+
+$$$$
+
+
+
+ 6 4 0 0 0 0 0 0 0 0 2 V2000
+ 2.6600 -2.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6600 -1.3320 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.3280 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9880 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3320 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+M CHG 2 2 1 6 -1
+M END
+> <DSSTox_RID>
+20078
+
+> <DSSTox_CID>
+78
+
+> <DSSTox_Generic_SID>
+20078
+
+> <DSSTox_FileID>
+79_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+H4ClN
+
+> <STRUCTURE_MolecularWeight>
+53.4915
+
+> <STRUCTURE_ChemicalType>
+inorganic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Ammonium chloride
+
+> <TestSubstance_CASRN>
+12125-02-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+ammonium chloride
+
+> <STRUCTURE_SMILES>
+[H][N+]([H])([H])[H].[Cl-]
+
+> <STRUCTURE_InChI>
+InChI=1/ClH.H3N/h1H;1H3/fCl.H4N/h1h;1H/q-1;+1
+
+> <STRUCTURE_InChIKey>
+NLXLAEXVIDQMFP-DWOZJLMICO
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMMONIUM%20CHLORIDE.html
+
+$$$$
+
+
+
+ 15 12 0 0 0 0 0 0 0 0 2 V2000
+ 2.3011 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3011 -3.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 9 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 2 0 0 0 0
+M CHG 4 4 -1 11 -1 14 1 15 1
+M END
+> <DSSTox_RID>
+20079
+
+> <DSSTox_CID>
+79
+
+> <DSSTox_Generic_SID>
+20079
+
+> <DSSTox_FileID>
+80_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H14N2O7
+
+> <STRUCTURE_MolecularWeight>
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+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex 2NH4
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Ammonium citrate
+
+> <TestSubstance_CASRN>
+3012-65-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [77-92-9]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+diammonium 2-(carboxymethyl)-2-hydroxybutanedioate
+
+> <STRUCTURE_SMILES>
+C(CC([O-])=O)(CC(O)=O)(C([O-])=O)O.[N+].[N+]
+
+> <STRUCTURE_Parent_SMILES>
+C(CC(O)=O)(CC(O)=O)(C(O)=O)O
+
+> <STRUCTURE_InChI>
+InChI=1/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3/fC6H6O7.2H4N/h7H;2*1H/q-2;2*+1
+
+> <STRUCTURE_InChIKey>
+YXVFQADLFFNVDS-JYGIMERMCP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMMONIUM%20CITRATE.html
+
+$$$$
+
+
+
+ 2 0 0 0 0 0 0 0 0 0 2 V2000
+ 10.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.3600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+M CHG 2 1 1 2 -1
+M END
+> <DSSTox_RID>
+20080
+
+> <DSSTox_CID>
+80
+
+> <DSSTox_Generic_SID>
+20080
+
+> <DSSTox_FileID>
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+
+> <STRUCTURE_Formula>
+H5NO
+
+> <STRUCTURE_MolecularWeight>
+35.0458
+
+> <STRUCTURE_ChemicalType>
+inorganic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Ammonium hydroxide
+
+> <TestSubstance_CASRN>
+1336-21-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+ammonium hydroxide
+
+> <STRUCTURE_SMILES>
+[N+].[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/H3N.H2O/h1H3;1H2/fH4N.HO/h1H;1h/q+1;-1
+
+> <STRUCTURE_InChIKey>
+VHUUQVKOLVNVRT-QBBVKLOVCT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMMONIUM%20HYDROXIDE.html
+
+$$$$
+
+
+
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+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20081
+
+> <DSSTox_CID>
+81
+
+> <DSSTox_Generic_SID>
+20081
+
+> <DSSTox_FileID>
+82_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C11H18N2O3
+
+> <STRUCTURE_MolecularWeight>
+226.2748
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Amobarbital
+
+> <TestSubstance_CASRN>
+57-43-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione
+
+> <STRUCTURE_SMILES>
+N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O
+
+> <STRUCTURE_Parent_SMILES>
+N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O
+
+> <STRUCTURE_InChI>
+InChI=1/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H
+
+> <STRUCTURE_InChIKey>
+VIROVYVQCGLCII-BAINRFMOCW
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMOBARBITAL.html
+
+$$$$
+
+
+
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+ 20 21 2 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+M END
+> <DSSTox_RID>
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+
+> <DSSTox_CID>
+82
+
+> <DSSTox_Generic_SID>
+20082
+
+> <DSSTox_FileID>
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+
+> <STRUCTURE_Formula>
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+
+> <STRUCTURE_MolecularWeight>
+368.4909
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex bis H2SO4
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+dl-Amphetamine sulfate
+
+> <TestSubstance_CASRN>
+60-13-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+racemic mixture of L- [51-62-7] and D- [51-63-8], parent [300-62-9], structure shown without stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-phenylpropan-2-amine sulfate (2:1)
+
+> <STRUCTURE_SMILES>
+O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C
+
+> <STRUCTURE_Parent_SMILES>
+C1=CC=CC=C1CC(N)C
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+PYHRZPFZZDCOPH-IPLSSONACD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <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 387
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/dl-AMPHETAMINE%20SULFATE.html
+
+$$$$
+
+
+
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+ 0.0000 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4463 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4463 -3.9801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6067 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6067 -0.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0232 -7.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9727 -7.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7132 -7.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 1 0 0 0 0
+ 1 9 1 6 0 0 0
+ 1 10 1 1 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 8 1 6 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 13 1 6 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 18 20 2 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 23 24 1 6 0 0 0
+ 23 25 1 0 0 0 0
+ 25 26 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20083
+
+> <DSSTox_CID>
+83
+
+> <DSSTox_Generic_SID>
+20083
+
+> <DSSTox_FileID>
+84_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C16H25N3O7S
+
+> <STRUCTURE_MolecularWeight>
+403.4506
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex 3H2O
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Ampicillin trihydrate
+
+> <TestSubstance_CASRN>
+7177-48-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem; parent [69-53-4]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(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
+
+> <STRUCTURE_SMILES>
+[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
+
+> <STRUCTURE_Parent_SMILES>
+[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
+
+> <STRUCTURE_InChI>
+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;;;
+
+> <STRUCTURE_InChIKey>
+RXDALBZNGVATNY-FQLIROBNDT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <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
+
+> <Note_CPDBAS>
+structure modified v5b
+
+> <NTP_TechnicalReport>
+TR 318
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMPICILLIN%20TRIHYDRATE.html
+
+$$$$
+
+
+
+ 11 10 0 0 0 0 0 0 0 0 1 V2000
+ 1.1536 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3071 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3071 -2.0006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4607 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6062 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7598 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9133 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0669 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1536 -2.6621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4607 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 9 10 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20084
+
+> <DSSTox_CID>
+84
+
+> <DSSTox_Generic_SID>
+20084
+
+> <DSSTox_FileID>
+85_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H13N3O2
+
+> <STRUCTURE_MolecularWeight>
+159.1876
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Amyl-1-nitrosourea
+
+> <TestSubstance_CASRN>
+10589-74-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-nitroso-1-pentylurea
+
+> <STRUCTURE_SMILES>
+O=C(N(CCCCC)N=O)N
+
+> <STRUCTURE_Parent_SMILES>
+O=C(N(CCCCC)N=O)N
+
+> <STRUCTURE_InChI>
+InChI=1/C6H13N3O2/c1-2-3-4-5-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)/f/h7H2
+
+> <STRUCTURE_InChIKey>
+YYTNAQDGJQPZFU-IAUQMDSZCI
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+0.555
+
+> <TD50_Rat_mmol>
+3.48645246237772E-03
+
+> <ActivityScore_CPDBAS_Rat>
+51
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+hematopoietic system; lung; stomach
+
+> <TargetSites_Rat_Female>
+hematopoietic system; lung; mammary gland; stomach; uterus
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <Note_CPDBAS>
+TD50_Rat modified v5a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-AMYL-1-NITROSOUREA.html
+
+$$$$
+
+
+
+ 0 0 0 0 0 0 0 0 0 0 1 V2000
+M END
+> <DSSTox_RID>
+20085
+
+> <DSSTox_Generic_SID>
+20085
+
+> <DSSTox_FileID>
+86_CPDBAS_v5c
+
+> <STRUCTURE_ChemicalType>
+no structure
+
+> <STRUCTURE_Shown>
+no structure
+
+> <TestSubstance_ChemicalName>
+Amylopectin sulfate
+
+> <TestSubstance_CASRN>
+9047-13-6
+
+> <TestSubstance_Description>
+macromolecule
+
+> <ChemicalNote>
+non-linear polymer of glucose (Merck - amylopectic)
+
+> <STRUCTURE_InChI>
+InChI=1//
+
+> <STRUCTURE_InChIKey>
+MOSFIJXAXDLOML-UHFFFAOYAM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+283
+
+> <ActivityScore_CPDBAS_Rat>
+50
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active
+
+> <TargetSites_Rat_Male>
+large intestine
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <Note_CPDBAS>
+TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMYLOPECTIN%20SULFATE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 0.6773 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6640 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9921 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6561 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9842 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6482 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9842 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6561 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9763 -2.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6403 -3.4729 0.0000 C 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
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20086
+
+> <DSSTox_CID>
+86
+
+> <DSSTox_Generic_SID>
+20086
+
+> <DSSTox_FileID>
+87_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H12O
+
+> <STRUCTURE_MolecularWeight>
+148.2017
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+representative isomer in mixture
+
+> <TestSubstance_ChemicalName>
+Anethole
+
+> <TestSubstance_CASRN>
+104-46-1
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+mixture of Z [25679-28-1], E [4180-23-8] isomers, structure shown Z, stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-(methyloxy)-4-[(1Z)-prop-1-en-1-yl]benzene
+
+> <STRUCTURE_SMILES>
+CC=CC1=CC=C(C=C1)OC
+
+> <STRUCTURE_Parent_SMILES>
+CC=CC1=CC=C(C=C1)OC
+
+> <STRUCTURE_InChI>
+InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-
+
+> <STRUCTURE_InChIKey>
+RUVINXPYWBROJD-ARJAWSKDBC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANETHOLE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3316 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9934 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3249 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9867 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3183 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9801 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3183 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9867 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3116 -1.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9734 -2.3043 0.0000 C 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
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20087
+
+> <DSSTox_CID>
+87
+
+> <DSSTox_Generic_SID>
+20087
+
+> <DSSTox_FileID>
+88_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H12O
+
+> <STRUCTURE_MolecularWeight>
+148.2017
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+trans-Anethole
+
+> <TestSubstance_CASRN>
+4180-23-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene
+
+> <STRUCTURE_SMILES>
+C/C=C/C1=CC=C(C=C1)OC
+
+> <STRUCTURE_Parent_SMILES>
+C/C=C/C1=CC=C(C=C1)OC
+
+> <STRUCTURE_InChI>
+InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
+
+> <STRUCTURE_InChIKey>
+RUVINXPYWBROJD-ONEGZZNKBR
+
+> <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
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/trans-ANETHOLE.html
+
+$$$$
+
+
+
+ 17 18 0 0 1 0 0 0 0 0 1 V2000
+ 3.5180 -1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5813 -0.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9254 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6745 -1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2571 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9962 -1.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3403 -3.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1403 -4.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2559 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2522 -2.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9776 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3937 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6658 -3.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9378 -3.7962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0732 -2.1068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2484 -4.6310 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 1 0 0 0
+ 1 3 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 8 1 1 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 6 0 0 0
+ 5 7 1 6 0 0 0
+ 6 13 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 13 14 1 6 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20088
+
+> <DSSTox_CID>
+88
+
+> <DSSTox_Generic_SID>
+20088
+
+> <DSSTox_FileID>
+89_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H11Cl3O6
+
+> <STRUCTURE_MolecularWeight>
+309.52834
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Anhydroglucochloral
+
+> <TestSubstance_CASRN>
+15879-93-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+Chlorlose-alpha, stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1,2-O-[(1R)-2,2,2-trichloroethylidene]-alpha-D-glucofuranose
+
+> <STRUCTURE_SMILES>
+O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2
+
+> <STRUCTURE_Parent_SMILES>
+O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+OJYGBLRPYBAHRT-IPQSZEQABF
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <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
+
+> <Note_CPDBAS>
+structure modified v5b
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANHYDROGLUCOCHLORAL.html
+
+$$$$
+
+
+
+ 16 17 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -3.9909 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3058 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4587 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4587 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3058 -3.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6036 -3.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7565 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7565 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9094 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0623 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0623 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9094 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9094 -5.3211 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3058 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 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
+ 14 15 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20089
+
+> <DSSTox_CID>
+89
+
+> <DSSTox_Generic_SID>
+20089
+
+> <DSSTox_FileID>
+90_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H5Cl3N4
+
+> <STRUCTURE_MolecularWeight>
+275.5218
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Anilazine
+
+> <TestSubstance_CASRN>
+101-05-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine
+
+> <STRUCTURE_SMILES>
+ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl
+
+> <STRUCTURE_Parent_SMILES>
+ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl
+
+> <STRUCTURE_InChI>
+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
+
+> <STRUCTURE_InChIKey>
+IMHBYKMAHXWHRP-NDKGDYFDCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <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 104
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANILAZINE.html
+
+$$$$
+
+
+
+ 7 7 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.1496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3292 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9958 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9916 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3250 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9958 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20090
+
+> <DSSTox_CID>
+90
+
+> <DSSTox_Generic_SID>
+20090
+
+> <DSSTox_FileID>
+91_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H7N
+
+> <STRUCTURE_MolecularWeight>
+93.1265
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aniline
+
+> <TestSubstance_CASRN>
+62-53-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+aniline
+
+> <STRUCTURE_SMILES>
+NC1=CC=CC=C1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=CC=CC=C1
+
+> <STRUCTURE_InChI>
+InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
+
+> <STRUCTURE_InChIKey>
+PAYRUJLWNCNPSJ-UHFFFAOYAP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANILINE.html
+
+$$$$
+
+
+
+ 9 8 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3279 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9939 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3219 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9878 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3219 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9939 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3279 -3.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6599 -3.6329 0.0000 Cl 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
+ 2 7 1 0 0 0 0
+ 3 4 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
+M END
+> <DSSTox_RID>
+20091
+
+> <DSSTox_CID>
+91
+
+> <DSSTox_Generic_SID>
+20091
+
+> <DSSTox_FileID>
+92_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H8ClN
+
+> <STRUCTURE_MolecularWeight>
+129.5874
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aniline.HCl
+
+> <TestSubstance_CASRN>
+142-04-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [62-53-3]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+aniline hydrochloride
+
+> <STRUCTURE_SMILES>
+NC1=CC=CC=C1[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+NC1=CC=CC=C1
+
+> <STRUCTURE_InChI>
+InChI=1/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H
+
+> <STRUCTURE_InChIKey>
+MMCPOSDMTGQNKG-UHFFFAOYAJ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+269
+
+> <TD50_Rat_mmol>
+2.07581909969642
+
+> <ActivityScore_CPDBAS_Rat>
+22
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Rat_Male>
+peritoneal cavity; spleen; vascular system
+
+> <TargetSites_Rat_Female>
+peritoneal cavity
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <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>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <NTP_TechnicalReport>
+TR 130
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANILINE.HCl.html
+
+$$$$
+
+
+
+ 11 10 0 0 0 0 0 0 0 0 1 V2000
+ 1.9960 -2.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6614 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9921 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6574 -2.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9921 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6614 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9960 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6653 -2.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5988 -4.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9247 -4.7867 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 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
+ 8 9 1 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20092
+
+> <DSSTox_CID>
+92
+
+> <DSSTox_Generic_SID>
+20092
+
+> <DSSTox_FileID>
+93_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H10ClNO
+
+> <STRUCTURE_MolecularWeight>
+159.6134
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+o-Anisidine.HCl
+
+> <TestSubstance_CASRN>
+134-29-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [90-04-0]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-methoxyaniline hydrochloride
+
+> <STRUCTURE_SMILES>
+C1(=C(C=CC=C1)N)OC.[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+C1(=C(C=CC=C1)N)OC
+
+> <STRUCTURE_InChI>
+InChI=1/C7H9NO.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5H,8H2,1H3;1H
+
+> <STRUCTURE_InChIKey>
+XCZCWGVXRBJCCD-UHFFFAOYAX
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+29.7
+
+> <TD50_Rat_mmol>
+0.186074602758916
+
+> <ActivityScore_CPDBAS_Rat>
+33
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+kidney; thyroid gland; urinary bladder
+
+> <TargetSites_Rat_Female>
+urinary bladder
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+966
+
+> <TD50_Mouse_mmol>
+6.0521234432698
+
+> <ActivityScore_CPDBAS_Mouse>
+19
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+urinary bladder
+
+> <TargetSites_Mouse_Female>
+urinary bladder
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 89
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/o-ANISIDINE.HCl.html
+
+$$$$
+
+
+
+ 11 10 0 0 0 0 0 0 0 0 1 V2000
+ 1.9927 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6569 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9913 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6555 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9839 -1.1489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9913 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6569 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6642 -1.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3936 -3.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7220 -3.6322 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20093
+
+> <DSSTox_CID>
+93
+
+> <DSSTox_Generic_SID>
+20093
+
+> <DSSTox_FileID>
+94_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H10ClNO
+
+> <STRUCTURE_MolecularWeight>
+159.6134
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+p-Anisidine.HCl
+
+> <TestSubstance_CASRN>
+20265-97-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [104-94-9]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-(methyloxy)aniline hydrochloride
+
+> <STRUCTURE_SMILES>
+C1(=CC=C(N)C=C1)OC.[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+C1(=CC=C(N)C=C1)OC
+
+> <STRUCTURE_InChI>
+InChI=1/C7H9NO.ClH/c1-9-7-4-2-6(8)3-5-7;/h2-5H,8H2,1H3;1H
+
+> <STRUCTURE_InChIKey>
+VQYJLACQFYZHCO-UHFFFAOYAH
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <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 116
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/p-ANISIDINE.HCl.html
+
+$$$$
+
+
+
+ 10 10 0 0 0 0 0 0 0 0 1 V2000
+ 2.6582 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9971 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6582 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9971 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6657 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6657 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9896 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6553 -1.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6553 -3.4542 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
+ 2 7 1 0 0 0 0
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+ 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 2 0 0 0 0
+ 8 10 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20094
+
+> <DSSTox_CID>
+94
+
+> <DSSTox_Generic_SID>
+20094
+
+> <DSSTox_FileID>
+95_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H7NO2
+
+> <STRUCTURE_MolecularWeight>
+137.136
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Anthranilic acid
+
+> <TestSubstance_CASRN>
+118-92-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-aminobenzoic acid
+
+> <STRUCTURE_SMILES>
+NC1=C(C=CC=C1)C(=O)O
+
+> <STRUCTURE_Parent_SMILES>
+NC1=C(C=CC=C1)C(=O)O
+
+> <STRUCTURE_InChI>
+InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H
+
+> <STRUCTURE_InChIKey>
+RWZYAGGXGHYGMB-BGGKNDAXCO
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <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 36
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANTHRANILIC%20ACID.html
+
+$$$$
+
+
+
+ 16 18 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -4.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1503 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20095
+
+> <DSSTox_CID>
+95
+
+> <DSSTox_Generic_SID>
+20095
+
+> <DSSTox_FileID>
+96_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H8O2
+
+> <STRUCTURE_MolecularWeight>
+208.2121
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+9,10-Anthraquinone
+
+> <TestSubstance_CASRN>
+84-65-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+9,10-anthraquinone
+
+> <STRUCTURE_SMILES>
+O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3
+
+> <STRUCTURE_InChI>
+InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
+
+> <STRUCTURE_InChIKey>
+RZVHIXYEVGDQDX-UHFFFAOYAA
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/9,10-ANTHRAQUINONE.html
+
+$$$$
+
+
+
+ 33 30 0 0 0 0 0 0 0 0 2 V2000
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+ 27 28 1 0 0 0 0
+ 27 30 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 30 31 1 0 0 0 0
+M CHG 4 1 1 2 1 19 -1 26 -1
+M END
+> <DSSTox_RID>
+20096
+
+> <DSSTox_CID>
+96
+
+> <DSSTox_Generic_SID>
+39240
+
+> <DSSTox_FileID>
+97_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H10K2O15Sb2
+
+> <STRUCTURE_MolecularWeight>
+667.8726
+
+> <STRUCTURE_ChemicalType>
+organometallic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Antimony potassium tartrate
+
+> <TestSubstance_CASRN>
+28300-74-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1~4,7~]tetradecane-3,9-dicarboxylate trihydrate
+
+> <STRUCTURE_SMILES>
+[K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O
+
+> <STRUCTURE_InChI>
+InChI=1/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4/f2C4H2O6.2K.3H2O.2Sb/q2*-4;2m;;;;2m/rC8H6O12Sb2.2K.3H2O/c9-5(10)1-3-7(13)19-22(17-3)16-2(6(11)12)4-8(14)20-21(15-1)18-4;;;;;/h1-4H,(H,9,10)(H,11,12);;;3*1H2/q;2*+1;;;/p-2/fC8H4O12Sb2.2K.3H2O/q-2;2m;;;
+
+> <STRUCTURE_InChIKey>
+WBTCZEPSIIFINA-DYFLWLNICK
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TargetSites_Mouse_BothSexes>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANTIMONY%20POTASSIUM%20TARTRATE.html
+
+$$$$
+
+
+
+ 21 21 0 0 0 0 0 0 0 0 1 V2000
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+ 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
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+ 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
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+ 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
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+ 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
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+ 4.6012 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3089 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5258 -6.2361 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 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
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+ 4 6 1 0 0 0 0
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+ 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/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv
new file mode 100644
index 0000000..a726ad8
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv
@@ -0,0 +1,436 @@
+STRUCTURE_SMILES,TD50_Mouse_mmol
+ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,0.000000485
+ClC1=C(Cl)C(Cl)=CC2=C1OC3=C(C=C(Cl)C(Cl)=C3Cl)O2,0.00000366
+CC(C)(O)CC[C@@H](O)[C@@H](C)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C,0.000077
+OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,0.000146
+N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,0.000317
+CC1=C2C=CC=CC2=C(C3=CC=C4C(=C13)C=CC=C4)C,0.000328
+ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,0.000437
+OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,0.000491
+BrC2=C(C=C(Br)C(Br)=C2)C1=C(Br)C=C(Br)C(Br)=C1,0.000529
+N(NC)C.[H]Cl.[H]Cl,0.000857
+O=C(O[C@@H]5CC([C@@](CC5)(C)[C@]([H])3CC4)=CC[C@@]3([H])[C@@]2([H])[C@@]4(C)[C@]([C@H](C)CCCC(C)C)([H])CC2)CC1=CC=C(N(CCCl)CCCl)C=C1,0.000955
+[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,0.00103
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+ClCOCCl,0.00158
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+CC(C)CC(=O)O[C@H]1C[C@]2(COC(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O[C@@H]2/C=C1/C)[C@]34CO3,0.00189
+ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl,0.002
+ClC(C1=CC=CC=C1)(Cl)Cl,0.00203
+CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl,0.00216
+[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[Se+4],0.00222
+Cl[C@@]1(C(C)2C)C(Cl)(Cl)C(Cl)([C@](Cl)(C2=C)C1Cl)Cl,0.00234
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,0.00239
+CN(N=O)C,0.00255
+ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl,0.00266
+CC/C(=C/CC)[N+](=O)[O-],0.00268
+O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O,0.00269
+O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC,0.0028
+ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl,0.00324
+ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12,0.00334
+ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2,0.00348
+O=NN1CCCCCC1,0.00412
+Brc1c(c(Br)c(Br)c(Br)c1Br)c2c(Br)cc(Br)c(Br)c2Br,0.00418
+OCCNN,0.00522
+O=C(N)C1=C(N=CN1)/N=N/N(C)C,0.0053
+[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O,0.00564
+C[Hg]Cl,0.00578
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],0.00584
+ClCC(Cl)CCl,0.00593
+ClC#CCl,0.00605
+O[C@]1(C(C)2C)[C@]2([H])[C@@](C=C(CO)C4)([H])[C@]([C@@](C=C3C)([H])[C@@]4(O)C3=O)(O)[C@H](C)[C@H]1O,0.00606
+O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],0.00607
+NC1=CC=C(C=C1)C2=CC=C(C=C2)F,0.00609
+O=C(N(CCO)N=O)N,0.00615
+O=NN1CCCC1,0.00678
+O=NN(CCCC)CCCC,0.00689
+CC/C(C2=CC=CC=C2)=C(C1=CC=CC=C1)/C(C=C3)=CC=C3OCCN(C)C.OC(C(CC(O)=O)(O)CC(O)=O)=O,0.00779
+O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC,0.00824
+O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC,0.00825
+C1CN1,0.00875
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+O=NN1CCCCC1,0.0114
+BrC(CCl)CBr,0.0115
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+ClC/C=C/CCl,0.0122
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+N=C(N(N=O)C)N[N+](=O)[O-],0.0138
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+CCCCC/C=N/N(C=O)C,0.0149
+CC(C/C=N/N(C=O)C)C,0.0157
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+CN(N)C=O,0.0185
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+NC3=CC1=C(C=C3)OC2=C1C=CC=C2,0.0231
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+N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,0.0272
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diff --git a/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv
new file mode 100644
index 0000000..7c8e38b
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv
@@ -0,0 +1,568 @@
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv
new file mode 100644
index 0000000..c0e8158
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv
@@ -0,0 +1,87 @@
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv
new file mode 100644
index 0000000..d1583c2
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv
@@ -0,0 +1,978 @@
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv
new file mode 100644
index 0000000..8f8bbf4
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv
@@ -0,0 +1,1120 @@
+STRUCTURE_SMILES,ActivityOutcome_CPDBAS_MultiCellCall
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