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authorgebele <gebele@in-silico.ch>2016-12-12 09:15:48 +0000
committergebele <gebele@in-silico.ch>2016-12-12 09:15:48 +0000
commitda086fad5b45c0d7b59feb40d0108ac620613933 (patch)
tree7e9cf8c9332e30552ab255ee9b30e04e904977b4
parent32a16d99b51642cac8e75f90c43753d8d05ab770 (diff)
parent4570f11444bc10da88d849e9a2812e95a8933c8a (diff)
merged development
-rw-r--r--.gitignore5
-rw-r--r--README.md18
-rw-r--r--VERSION2
-rw-r--r--ext/lazar/extconf.rb2
-rw-r--r--ext/lazar/rinstall.R15
-rw-r--r--java/CdkDescriptorInfo.classbin1705 -> 1826 bytes
-rw-r--r--java/CdkDescriptorInfo.java5
-rw-r--r--java/CdkDescriptors.classbin6167 -> 6240 bytes
-rw-r--r--java/CdkDescriptors.java56
-rw-r--r--java/Rakefile6
-rw-r--r--java/cdk-2.0-SNAPSHOT.jar (renamed from java/cdk-1.4.19.jar)bin16877592 -> 26800460 bytes
-rw-r--r--lazar.gemspec13
-rw-r--r--lib/algorithm.rb13
-rw-r--r--lib/caret.rb96
-rw-r--r--lib/classification.rb36
-rw-r--r--lib/compound.rb104
-rw-r--r--lib/crossvalidation.rb388
-rw-r--r--lib/dataset.rb279
-rw-r--r--lib/feature.rb29
-rw-r--r--lib/feature_selection.rb42
-rw-r--r--lib/import.rb122
-rw-r--r--lib/lazar.rb18
-rw-r--r--lib/leave-one-out-validation.rb238
-rw-r--r--lib/model.rb449
-rw-r--r--lib/nanoparticle.rb92
-rw-r--r--lib/opentox.rb11
-rw-r--r--lib/overwrite.rb27
-rw-r--r--lib/physchem.rb21
-rw-r--r--lib/regression.rb144
-rw-r--r--lib/rest-client-wrapper.rb6
-rw-r--r--lib/similarity.rb65
-rw-r--r--lib/substance.rb8
-rw-r--r--lib/train-test-validation.rb69
-rw-r--r--lib/validation-statistics.rb225
-rw-r--r--lib/validation.rb117
-rwxr-xr-xscripts/mg2mmol.rb17
-rwxr-xr-xscripts/mirror-enm2test.rb4
-rwxr-xr-xscripts/mmol2-log10.rb32
-rw-r--r--test/classification.rb41
-rw-r--r--test/compound.rb98
-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.medi_log10.csv92
-rw-r--r--test/data/EPAFHM.mini_log10.csv16
-rw-r--r--test/data/EPAFHM_log10.csv581
-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/LOAEL_log_mg_corrected_smiles.csv568
-rw-r--r--test/data/LOAEL_log_mmol_corrected_smiles.csv568
-rw-r--r--test/data/boiling_points.ext.sdf11460
-rw-r--r--test/data/cpdb_100.csv101
-rw-r--r--test/data/hamster_carcinogenicity.ntriples618
-rw-r--r--test/data/hamster_carcinogenicity.sdf2805
-rw-r--r--test/data/hamster_carcinogenicity.xlsbin12288 -> 0 bytes
-rw-r--r--test/data/hamster_carcinogenicity.yaml352
-rw-r--r--test/data/loael_log10.csv568
-rw-r--r--test/dataset-long.rb114
-rw-r--r--test/dataset.rb328
-rw-r--r--test/descriptor.rb45
-rw-r--r--test/error.rb4
-rw-r--r--test/experiment.rb8
-rw-r--r--test/feature.rb5
-rw-r--r--test/gridfs.rb10
-rw-r--r--test/lazar-long.rb92
-rw-r--r--test/lazar-physchem-short.rb31
-rw-r--r--test/model-classification.rb106
-rw-r--r--test/model-nanoparticle.rb128
-rw-r--r--test/model-regression.rb171
-rw-r--r--test/model-validation.rb19
-rw-r--r--test/nanomaterial-model-validation.rb55
-rw-r--r--test/prediction_models.rb20
-rw-r--r--test/regression.rb43
-rw-r--r--test/setup.rb12
-rw-r--r--test/validation-classification.rb67
-rw-r--r--test/validation-nanoparticle.rb133
-rw-r--r--test/validation-regression.rb92
-rw-r--r--test/validation.rb108
86 files changed, 3816 insertions, 42452 deletions
diff --git a/.gitignore b/.gitignore
index 791dc27..81855ba 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,8 +1,5 @@
-last-utils
-libfminer
+R
openbabel
-fminer_debug.txt
-test/fminer_debug.txt
Gemfile.lock
*.gem
.bundle
diff --git a/README.md b/README.md
index c475e34..658e440 100644
--- a/README.md
+++ b/README.md
@@ -6,31 +6,21 @@ Ruby libraries for the lazar framework
Dependencies
------------
- lazar depends on a couple of external programs and libraries. On Debian 7 "Wheezy" systems you can install them with
-
- `sudo apt-get install build-essential ruby ruby-dev git cmake swig r-base r-base-dev r-cran-rserve openjdk-7-jre libgsl0-dev libxml2-dev zlib1g-dev libcairo2-dev`
-
- You will also need at least mongodb version 3.0, but Debian "Wheezy" provides version 2.4. Please follow the instructions at http://docs.mongodb.org/manual/tutorial/install-mongodb-on-debian/:
-
- ```
- sudo apt-key adv --keyserver keyserver.ubuntu.com --recv 7F0CEB10
- echo "deb http://repo.mongodb.org/apt/debian wheezy/mongodb-org/3.0 main" | sudo tee /etc/apt/sources.list.d/mongodb-org-3.0.list
- sudo apt-get update
- sudo apt-get install -y mongodb-org
- ```
+ lazar depends on a couple of external programs and libraries. All required libraries will be installed with the `gem install lazar` command.
+ If any of the dependencies fails to install, please check if all required development packages are installed from your operating systems package manager (e.g. `apt`, `rpm`, `pacman`, ...).
+ You will need a working Java runtime to use descriptor calculation algorithms from CDK and JOELib libraries.
Installation
------------
`gem install lazar`
- Please be patient, the compilation of OpenBabel and Fminer libraries can be very time consuming. If installation fails you can try to install manually:
+ Please be patient, the compilation of external libraries can be very time consuming. If installation fails you can try to install manually:
```
git clone https://github.com/opentox/lazar.git
cd lazar
ruby ext/lazar/extconf.rb
- sudo Rscript ext/lazar/rinstall.R
bundle install
```
diff --git a/VERSION b/VERSION
index 965065d..3eefcb9 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-0.9.3
+1.0.0
diff --git a/ext/lazar/extconf.rb b/ext/lazar/extconf.rb
index d3d2756..9997106 100644
--- a/ext/lazar/extconf.rb
+++ b/ext/lazar/extconf.rb
@@ -15,7 +15,7 @@ abort "Please install Rserve on your system. Execute 'install.packages('Rserve')
# install R packages
r_dir = File.join main_dir, "R"
FileUtils.mkdir_p r_dir
-FileUtils.mkdir_p File.join(main_dir,"bin") # for Rserve binary
+#FileUtils.mkdir_p File.join(main_dir,"bin") # for Rserve binary
rinstall = File.expand_path(File.join(File.dirname(__FILE__),"rinstall.R"))
puts `Rscript --vanilla #{rinstall} #{r_dir}`
diff --git a/ext/lazar/rinstall.R b/ext/lazar/rinstall.R
index 62595d3..7023f60 100644
--- a/ext/lazar/rinstall.R
+++ b/ext/lazar/rinstall.R
@@ -1,10 +1,11 @@
libdir = commandArgs(trailingOnly=TRUE)[1]
repo = "https://stat.ethz.ch/CRAN/"
#install.packages("Rserve",lib=libdir,repos=repo,dependencies=TRUE)
-install.packages("iterators",lib=libdir,repos=repo);
-install.packages("foreach",lib=libdir,repos=repo);
-install.packages("gridExtra",lib=libdir,repos=repo);
-install.packages("ggplot2",lib=libdir,repos=repo);
-install.packages("pls",lib=libdir,repos=repo);
-install.packages("caret",lib=libdir,repos=repo);
-install.packages("doMC",lib=libdir,repos=repo);
+install.packages("iterators",lib=libdir,repos=repo,dependencies=TRUE);
+install.packages("foreach",lib=libdir,repos=repo,dependencies=TRUE);
+install.packages("gridExtra",lib=libdir,repos=repo,dependencies=TRUE);
+install.packages("ggplot2",lib=libdir,repos=repo,dependencies=TRUE);
+install.packages("pls",lib=libdir,repos=repo,dependencies=TRUE);
+install.packages("randomForest",lib=libdir,repos=repo,dependencies=TRUE);
+install.packages("caret",lib=libdir,repos=repo,dependencies=TRUE);
+install.packages("doMC",lib=libdir,repos=repo,dependencies=TRUE);
diff --git a/java/CdkDescriptorInfo.class b/java/CdkDescriptorInfo.class
index 9b9408e..ff67505 100644
--- a/java/CdkDescriptorInfo.class
+++ b/java/CdkDescriptorInfo.class
Binary files differ
diff --git a/java/CdkDescriptorInfo.java b/java/CdkDescriptorInfo.java
index 73a65ac..296c93d 100644
--- a/java/CdkDescriptorInfo.java
+++ b/java/CdkDescriptorInfo.java
@@ -1,11 +1,12 @@
import java.util.*;
-import org.openscience.cdk.qsar.descriptors.molecular.*;
+import org.openscience.cdk.DefaultChemObjectBuilder;
import org.openscience.cdk.qsar.*;
+//import org.openscience.cdk.qsar.descriptors.molecular.*;
class CdkDescriptorInfo {
public static void main(String[] args) {
- DescriptorEngine engine = new DescriptorEngine(DescriptorEngine.MOLECULAR);
+ DescriptorEngine engine = new DescriptorEngine(IMolecularDescriptor.class,null);
for (Iterator<IDescriptor> it = engine.getDescriptorInstances().iterator(); it.hasNext(); ) {
IDescriptor descriptor = it.next();
diff --git a/java/CdkDescriptors.class b/java/CdkDescriptors.class
index 49bfaf2..e37a69a 100644
--- a/java/CdkDescriptors.class
+++ b/java/CdkDescriptors.class
Binary files differ
diff --git a/java/CdkDescriptors.java b/java/CdkDescriptors.java
index 1236240..b5f8672 100644
--- a/java/CdkDescriptors.java
+++ b/java/CdkDescriptors.java
@@ -1,10 +1,10 @@
import java.util.*;
import java.io.*;
import org.openscience.cdk.DefaultChemObjectBuilder;
-import org.openscience.cdk.interfaces.IMolecule;
-import org.openscience.cdk.io.iterator.IteratingMDLReader;
+import org.openscience.cdk.IImplementationSpecification;
+import org.openscience.cdk.interfaces.IAtomContainer;
+import org.openscience.cdk.io.iterator.IteratingSDFReader;
import org.openscience.cdk.qsar.*;
-import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.aromaticity.CDKHueckelAromaticityDetector;
import org.openscience.cdk.tools.manipulator.AtomContainerManipulator;
import org.openscience.cdk.exception.NoSuchAtomTypeException;
@@ -17,8 +17,8 @@ class CdkDescriptors {
System.exit(1);
}
if (! new File(args[0]).exists()){
- System.err.println("file not found "+args[0]);
- System.exit(1);
+ System.err.println("file not found "+args[0]);
+ System.exit(1);
}
// command line descriptor params can be either "descriptorName" or "descriptorValueName"
@@ -34,19 +34,19 @@ class CdkDescriptors {
for (int i =1; i < args.length; i++) {
String descriptorName;
if (args[i].indexOf(".")!=-1) {
- descriptorValueNames.add(args[i]);
- descriptorName = args[i].substring(0,args[i].indexOf("."));
+ descriptorValueNames.add(args[i]);
+ descriptorName = args[i].substring(0,args[i].indexOf("."));
}
else {
- descriptorNames.add(args[i]);
- descriptorName = args[i];
+ descriptorNames.add(args[i]);
+ descriptorName = args[i];
}
classNames.add(getDescriptorClassName(descriptorName));
}
- engine = new DescriptorEngine(new ArrayList<String>(classNames));
+ engine = new DescriptorEngine(new ArrayList<String>(classNames),null);
List<IDescriptor> instances = engine.instantiateDescriptors(new ArrayList<String>(classNames));
- List<DescriptorSpecification> specs = engine.initializeSpecifications(instances);
+ List<IImplementationSpecification> specs = engine.initializeSpecifications(instances);
engine.setDescriptorInstances(instances);
engine.setDescriptorSpecifications(specs);
@@ -54,13 +54,13 @@ class CdkDescriptors {
BufferedReader br = new BufferedReader(new FileReader(args[0]));
PrintWriter yaml = new PrintWriter(new FileWriter(args[0]+"cdk.yaml"));
// parse 3d sdf from file and calculate descriptors
- IteratingMDLReader reader = new IteratingMDLReader( br, DefaultChemObjectBuilder.getInstance());
+ IteratingSDFReader reader = new IteratingSDFReader( br, DefaultChemObjectBuilder.getInstance());
int c = 0;
while (reader.hasNext()) {
try {
System.out.println("computing "+(args.length-1)+" descriptors for compound "+(++c));
- IMolecule molecule = (IMolecule)reader.next();
- molecule = (IMolecule) AtomContainerManipulator.removeHydrogens(molecule);
+ IAtomContainer molecule = (IAtomContainer)reader.next();
+ molecule = (IAtomContainer) AtomContainerManipulator.removeHydrogens(molecule);
try {
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(molecule);
}
@@ -110,21 +110,21 @@ class CdkDescriptors {
* problem: Descriptor is not always at the end of the class (APolDescriptor), but may be in the middle (AutocorrelationDescriptorPolarizability)
* this method makes a class-lookup using trial and error */
static String getDescriptorClassName(String descriptorName) {
- String split = splitCamelCase(descriptorName)+" "; // space mark possible positions for 'Descriptor'
- for(int i = split.length()-1; i>0; i--) {
- if (split.charAt(i)==' ') { // iterate over all spaces, starting with the trailing one
- String test = split.substring(0,i)+"Descriptor"+split.substring(i+1,split.length()); // replace current space with 'Descriptor' ..
- test = test.replaceAll("\\s",""); // .. and remove other spaces
- String className = "org.openscience.cdk.qsar.descriptors.molecular." + test;
- try {
- Class.forName(className);
- return className;
- } catch (ClassNotFoundException e) {}
- }
+ String split = splitCamelCase(descriptorName)+" "; // space mark possible positions for 'Descriptor'
+ for(int i = split.length()-1; i>0; i--) {
+ if (split.charAt(i)==' ') { // iterate over all spaces, starting with the trailing one
+ String test = split.substring(0,i)+"Descriptor"+split.substring(i+1,split.length()); // replace current space with 'Descriptor' ..
+ test = test.replaceAll("\\s",""); // .. and remove other spaces
+ String className = "org.openscience.cdk.qsar.descriptors.molecular." + test;
+ try {
+ Class.forName(className);
+ return className;
+ } catch (ClassNotFoundException e) {}
}
- System.err.println("Descriptor not found: "+descriptorName);
- System.exit(1);
- return null;
+ }
+ System.err.println("Descriptor not found: "+descriptorName);
+ System.exit(1);
+ return null;
}
/** inserts space in between camel words */
diff --git a/java/Rakefile b/java/Rakefile
index a865528..214c3aa 100644
--- a/java/Rakefile
+++ b/java/Rakefile
@@ -1,7 +1,7 @@
# Java class, classpath
java_classes = [
- ["CdkDescriptors", "cdk-1.4.19.jar"],
- ["CdkDescriptorInfo", "cdk-1.4.19.jar"],
+ ["CdkDescriptors", "cdk-2.0-SNAPSHOT.jar"],
+ ["CdkDescriptorInfo", "cdk-2.0-SNAPSHOT.jar"],
["JoelibDescriptors", "joelib2.jar:."],
["JoelibDescriptorInfo", "joelib2.jar:."],
]
@@ -10,6 +10,6 @@ task :default => java_classes.collect{|c| "#{c.first}.class"}
java_classes.each do |c|
file "#{c.first}.class" => "#{c.first}.java" do
- puts `javac -classpath #{c.last} #{c.first}.java`
+ puts `javac -Xlint:deprecation -classpath #{c.last} #{c.first}.java`
end
end
diff --git a/java/cdk-1.4.19.jar b/java/cdk-2.0-SNAPSHOT.jar
index 3281c87..f55e55e 100644
--- a/java/cdk-1.4.19.jar
+++ b/java/cdk-2.0-SNAPSHOT.jar
Binary files differ
diff --git a/lazar.gemspec b/lazar.gemspec
index a805edb..90f1cf2 100644
--- a/lazar.gemspec
+++ b/lazar.gemspec
@@ -18,11 +18,10 @@ Gem::Specification.new do |s|
s.require_paths = ["lib"]
# specify any dependencies here; for example:
- s.add_runtime_dependency 'bundler', '~> 1.11'
- s.add_runtime_dependency 'rest-client', '~> 1.8'
- s.add_runtime_dependency 'nokogiri', '~> 1.6'
- s.add_runtime_dependency 'rserve-client', '~> 0.3'
- s.add_runtime_dependency 'mongoid', '~> 5.0'
- s.add_runtime_dependency 'openbabel', '~> 2.3', '>= 2.3.2.2'
-
+ s.add_runtime_dependency 'bundler'
+ s.add_runtime_dependency 'rest-client'
+ s.add_runtime_dependency 'nokogiri'
+ s.add_runtime_dependency 'rserve-client'
+ s.add_runtime_dependency 'mongoid'
+ s.add_runtime_dependency 'openbabel'
end
diff --git a/lib/algorithm.rb b/lib/algorithm.rb
index 113f847..0e4b93a 100644
--- a/lib/algorithm.rb
+++ b/lib/algorithm.rb
@@ -2,18 +2,9 @@ module OpenTox
module Algorithm
- # Generic method to execute algorithms
- # Algorithms should:
- # - accept a Compound, an Array of Compounds or a Dataset as first argument
- # - optional parameters as second argument
- # - return an object corresponding to the input type as result (eg. Compound -> value, Array of Compounds -> Array of values, Dataset -> Dataset with values
- # @param [OpenTox::Compound,Array,OpenTox::Dataset] Input object
- # @param [Hash] Algorithm parameters
- # @return Algorithm result
- def self.run algorithm, object, parameters=nil
- bad_request_error "Cannot run '#{algorithm}' algorithm. Please provide an OpenTox::Algorithm." unless algorithm =~ /^OpenTox::Algorithm/
+ def self.run algorithm, parameters=nil
klass,method = algorithm.split('.')
- parameters.nil? ? Object.const_get(klass).send(method,object) : Object.const_get(klass).send(method,object, parameters)
+ Object.const_get(klass).send(method,parameters)
end
end
diff --git a/lib/caret.rb b/lib/caret.rb
new file mode 100644
index 0000000..7e4f771
--- /dev/null
+++ b/lib/caret.rb
@@ -0,0 +1,96 @@
+module OpenTox
+ module Algorithm
+
+ class Caret
+ # model list: https://topepo.github.io/caret/modelList.html
+
+ def self.create_model_and_predict dependent_variables:, independent_variables:, weights:, method:, query_variables:
+ remove = []
+ # remove independent_variables with single values
+ independent_variables.each_with_index { |values,i| remove << i if values.uniq.size == 1}
+ remove.sort.reverse.each do |i|
+ independent_variables.delete_at i
+ query_variables.delete_at i
+ end
+ if independent_variables.flatten.uniq == ["NA"] or independent_variables.flatten.uniq == []
+ prediction = Algorithm::Regression::weighted_average dependent_variables:dependent_variables, weights:weights
+ prediction[:warning] = "No variables for regression model. Using weighted average of similar substances."
+ elsif
+ dependent_variables.size < 3
+ prediction = Algorithm::Regression::weighted_average dependent_variables:dependent_variables, weights:weights
+ prediction[:warning] = "Insufficient number of neighbors (#{dependent_variables.size}) for regression model. Using weighted average of similar substances."
+
+ else
+ dependent_variables.each_with_index do |v,i|
+ dependent_variables[i] = to_r(v)
+ end
+ independent_variables.each_with_index do |c,i|
+ c.each_with_index do |v,j|
+ independent_variables[i][j] = to_r(v)
+ end
+ end
+ query_variables.each_with_index do |v,i|
+ query_variables[i] = to_r(v)
+ end
+ begin
+ R.assign "weights", weights
+ r_data_frame = "data.frame(#{([dependent_variables]+independent_variables).collect{|r| "c(#{r.join(',')})"}.join(', ')})"
+ R.eval "data <- #{r_data_frame}"
+ R.assign "features", (0..independent_variables.size-1).to_a
+ R.eval "names(data) <- append(c('activities'),features)" #
+ R.eval "model <- train(activities ~ ., data = data, method = '#{method}', na.action = na.pass, allowParallel=TRUE)"
+ rescue => e
+ $logger.debug "R caret model creation error for:"
+ $logger.debug dependent_variables
+ $logger.debug independent_variables
+ prediction = Algorithm::Regression::weighted_average dependent_variables:dependent_variables, weights:weights
+ prediction[:warning] = "R caret model creation error. Using weighted average of similar substances."
+ return prediction
+ end
+ begin
+ R.eval "query <- data.frame(rbind(c(#{query_variables.join ','})))"
+ R.eval "names(query) <- features"
+ R.eval "prediction <- predict(model,query)"
+ value = R.eval("prediction").to_f
+ rmse = R.eval("getTrainPerf(model)$TrainRMSE").to_f
+ r_squared = R.eval("getTrainPerf(model)$TrainRsquared").to_f
+ prediction_interval = value-1.96*rmse, value+1.96*rmse
+ prediction = {
+ :value => value,
+ :rmse => rmse,
+ :r_squared => r_squared,
+ :prediction_interval => prediction_interval
+ }
+ rescue => e
+ $logger.debug "R caret prediction error for:"
+ $logger.debug self.inspect
+ prediction = Algorithm::Regression::weighted_average dependent_variables:dependent_variables, weights:weights
+ prediction[:warning] = "R caret prediction error. Using weighted average of similar substances"
+ return prediction
+ end
+ if prediction.nil? or prediction[:value].nil?
+ prediction = Algorithm::Regression::weighted_average dependent_variables:dependent_variables, weights:weights
+ prediction[:warning] = "Could not create local caret model. Using weighted average of similar substances."
+ end
+ end
+ prediction
+
+ end
+
+ # call caret methods dynamically, e.g. Caret.pls
+ def self.method_missing(sym, *args, &block)
+ args.first[:method] = sym.to_s
+ self.create_model_and_predict args.first
+ end
+
+ def self.to_r v
+ return "F" if v == false
+ return "T" if v == true
+ return nil if v.is_a? Float and v.nan?
+ v
+ end
+
+ end
+ end
+end
+
diff --git a/lib/classification.rb b/lib/classification.rb
index 0202940..e8c179f 100644
--- a/lib/classification.rb
+++ b/lib/classification.rb
@@ -3,32 +3,24 @@ module OpenTox
class Classification
- def self.weighted_majority_vote compound, params
- neighbors = params[:neighbors]
- weighted_sum = {}
- sim_sum = 0.0
- confidence = 0.0
- neighbors.each do |row|
- sim = row["tanimoto"]
- row["features"][params[:prediction_feature_id].to_s].each do |act|
- weighted_sum[act] ||= 0
- weighted_sum[act] += sim
- end
+ def self.weighted_majority_vote dependent_variables:, independent_variables:nil, weights:, query_variables:
+ class_weights = {}
+ dependent_variables.each_with_index do |v,i|
+ class_weights[v] ||= []
+ class_weights[v] << weights[i] unless v.nil?
end
- case weighted_sum.size
- when 1
- return {:value => weighted_sum.keys.first, :confidence => weighted_sum.values.first/neighbors.size.abs}
- when 2
- sim_sum = weighted_sum[weighted_sum.keys[0]]
- sim_sum -= weighted_sum[weighted_sum.keys[1]]
- sim_sum > 0 ? prediction = weighted_sum.keys[0] : prediction = weighted_sum.keys[1]
- confidence = (sim_sum/neighbors.size).abs
- return {:value => prediction,:confidence => confidence}
- else
- bad_request_error "Cannot predict more than 2 classes, multinomial classifications is not yet implemented. Received classes were: '#{weighted.sum.keys}'"
+ probabilities = {}
+ class_weights.each do |a,w|
+ probabilities[a] = w.sum/weights.sum
end
+ probabilities = probabilities.collect{|a,p| [a,weights.max*p]}.to_h
+ p_max = probabilities.collect{|a,p| p}.max
+ prediction = probabilities.key(p_max)
+ {:value => prediction,:probabilities => probabilities}
end
+
end
+
end
end
diff --git a/lib/compound.rb b/lib/compound.rb
index e002305..8a1143b 100644
--- a/lib/compound.rb
+++ b/lib/compound.rb
@@ -1,11 +1,9 @@
-CACTUS_URI="http://cactus.nci.nih.gov/chemical/structure/"
+CACTUS_URI="https://cactus.nci.nih.gov/chemical/structure/"
module OpenTox
- class Compound
+ class Compound < Substance
require_relative "unique_descriptors.rb"
- include OpenTox
-
DEFAULT_FINGERPRINT = "MP2D"
field :inchi, type: String
@@ -19,9 +17,6 @@ module OpenTox
field :sdf_id, type: BSON::ObjectId
field :fingerprints, type: Hash, default: {}
field :default_fingerprint_size, type: Integer
- field :physchem_descriptors, type: Hash, default: {}
- field :dataset_ids, type: Array, default: []
- field :features, type: Hash, default: {}
index({smiles: 1}, {unique: true})
@@ -80,9 +75,8 @@ module OpenTox
fingerprints[type]
end
- def physchem descriptors=PhysChem.openbabel_descriptors
- # TODO: speedup java descriptors
- calculated_ids = physchem_descriptors.keys
+ def calculate_properties descriptors=PhysChem::OPENBABEL
+ calculated_ids = properties.keys
# BSON::ObjectId instances are not allowed as keys in a BSON document.
new_ids = descriptors.collect{|d| d.id.to_s} - calculated_ids
descs = {}
@@ -95,11 +89,11 @@ module OpenTox
# avoid recalculating Cdk features with multiple values
descs.keys.uniq.each do |k|
descs[k].send(k[0].downcase,k[1],self).each do |n,v|
- physchem_descriptors[algos[n].id.to_s] = v # BSON::ObjectId instances are not allowed as keys in a BSON document.
+ properties[algos[n].id.to_s] = v # BSON::ObjectId instances are not allowed as keys in a BSON document.
end
end
save
- physchem_descriptors.select{|id,v| descriptors.collect{|d| d.id.to_s}.include? id}
+ descriptors.collect{|d| properties[d.id.to_s]}
end
def smarts_match smarts, count=false
@@ -142,9 +136,6 @@ module OpenTox
# @param inchi [String] smiles InChI string
# @return [OpenTox::Compound] Compound
def self.from_inchi inchi
- # Temporary workaround for OpenBabels Inchi bug
- # http://sourceforge.net/p/openbabel/bugs/957/
- # bug has not been fixed in latest git/development version
#smiles = `echo "#{inchi}" | "#{File.join(File.dirname(__FILE__),"..","openbabel","bin","babel")}" -iinchi - -ocan`.chomp.strip
smiles = obconversion(inchi,"inchi","can")
if smiles.empty?
@@ -246,7 +237,7 @@ module OpenTox
# @return [String] PubChem Compound Identifier (CID), derieved via restcall to pubchem
def cid
- pug_uri = "http://pubchem.ncbi.nlm.nih.gov/rest/pug/"
+ pug_uri = "https://pubchem.ncbi.nlm.nih.gov/rest/pug/"
update(:cid => RestClientWrapper.post(File.join(pug_uri, "compound", "inchi", "cids", "TXT"),{:inchi => inchi}).strip) unless self["cid"]
self["cid"]
end
@@ -254,70 +245,13 @@ module OpenTox
# @return [String] ChEMBL database compound id, derieved via restcall to chembl
def chemblid
# https://www.ebi.ac.uk/chembldb/ws#individualCompoundByInChiKey
- uri = "http://www.ebi.ac.uk/chemblws/compounds/smiles/#{smiles}.json"
+ uri = "https://www.ebi.ac.uk/chemblws/compounds/smiles/#{smiles}.json"
update(:chemblid => JSON.parse(RestClientWrapper.get(uri))["compounds"].first["chemblId"]) unless self["chemblid"]
self["chemblid"]
end
- def fingerprint_count_neighbors params
- # TODO fix
- neighbors = []
- query_fingerprint = self.fingerprint params[:type]
- training_dataset = Dataset.find(params[:training_dataset_id]).compounds.each do |compound|
- unless self == compound
- candidate_fingerprint = compound.fingerprint params[:type]
- features = (query_fingerprint + candidate_fingerprint).uniq
- min_sum = 0
- max_sum = 0
- features.each do |f|
- min,max = [query_fingerprint.count(f),candidate_fingerprint.count(f)].minmax
- min_sum += min
- max_sum += max
- end
- max_sum == 0 ? sim = 0 : sim = min_sum/max_sum.to_f
- neighbors << [compound.id, sim] if sim and sim >= params[:min_sim]
- end
- end
- neighbors.sort{|a,b| b.last <=> a.last}
- end
-
- def fingerprint_neighbors params
- bad_request_error "Incorrect parameters '#{params}' for Compound#fingerprint_neighbors. Please provide :type, :training_dataset_id, :min_sim." unless params[:type] and params[:training_dataset_id] and params[:min_sim]
- neighbors = []
- if params[:type] == DEFAULT_FINGERPRINT
- neighbors = db_neighbors params
- else
- query_fingerprint = self.fingerprint params[:type]
- training_dataset = Dataset.find(params[:training_dataset_id])
- prediction_feature = training_dataset.features.first
- training_dataset.compounds.each do |compound|
- candidate_fingerprint = compound.fingerprint params[:type]
- sim = (query_fingerprint & candidate_fingerprint).size/(query_fingerprint | candidate_fingerprint).size.to_f
- feature_values = training_dataset.values(compound,prediction_feature)
- neighbors << {"_id" => compound.id, "features" => {prediction_feature.id.to_s => feature_values}, "tanimoto" => sim} if sim >= params[:min_sim]
- end
- neighbors.sort!{|a,b| b["tanimoto"] <=> a["tanimoto"]}
- end
- neighbors
- end
-
- def physchem_neighbors params
- feature_dataset = Dataset.find params[:feature_dataset_id]
- query_fingerprint = Algorithm.run params[:feature_calculation_algorithm], self, params[:descriptors]
- neighbors = []
- feature_dataset.data_entries.each_with_index do |candidate_fingerprint, i|
- # TODO implement pearson and cosine similarity separatly
- R.assign "x", query_fingerprint
- R.assign "y", candidate_fingerprint
- sim = R.eval("x %*% y / sqrt(x%*%x * y%*%y)").to_ruby.first
- if sim >= params[:min_sim]
- neighbors << [feature_dataset.compound_ids[i],sim] # use compound_ids, instantiation of Compounds is too time consuming
- end
- end
- neighbors
- end
-
- def db_neighbors params
+ def db_neighbors min_sim: 0.1, dataset_id:
+ #p fingerprints[DEFAULT_FINGERPRINT]
# from http://blog.matt-swain.com/post/87093745652/chemical-similarity-search-in-mongodb
#qn = default_fingerprint_size
@@ -329,20 +263,20 @@ module OpenTox
#{'$match': {'mfp.count': {'$gte': qmin, '$lte': qmax}, 'mfp.bits': {'$in': reqbits}}},
#{'$match' => {'_id' => {'$ne' => self.id}}}, # remove self
{'$project' => {
- 'tanimoto' => {'$let' => {
+ 'similarity' => {'$let' => {
'vars' => {'common' => {'$size' => {'$setIntersection' => ["$fingerprints.#{DEFAULT_FINGERPRINT}", fingerprints[DEFAULT_FINGERPRINT]]}}},
- #'vars' => {'common' => {'$size' => {'$setIntersection' => ["$default_fingerprint", default_fingerprint]}}},
'in' => {'$divide' => ['$$common', {'$subtract' => [{'$add' => [default_fingerprint_size, '$default_fingerprint_size']}, '$$common']}]}
}},
'_id' => 1,
- 'features' => 1,
+ #'measurements' => 1,
'dataset_ids' => 1
}},
- {'$match' => {'tanimoto' => {'$gte' => params[:min_sim]}}},
- {'$sort' => {'tanimoto' => -1}}
+ {'$match' => {'similarity' => {'$gte' => min_sim}}},
+ {'$sort' => {'similarity' => -1}}
]
-
- $mongo["compounds"].aggregate(aggregate).select{|r| r["dataset_ids"].include? params[:training_dataset_id]}
+
+ # TODO move into aggregate pipeline, see http://stackoverflow.com/questions/30537317/mongodb-aggregation-match-if-value-in-array
+ $mongo["substances"].aggregate(aggregate).select{|r| r["dataset_ids"].include? dataset_id}
end
@@ -353,7 +287,7 @@ module OpenTox
end
# Convert mg to mmol
- # @return [Float] value in mg
+ # @return [Float] value in mmol
def mg_to_mmol mg
mg.to_f/molecular_weight
end
@@ -362,7 +296,7 @@ module OpenTox
# @return [Float] molecular weight
def molecular_weight
mw_feature = PhysChem.find_or_create_by(:name => "Openbabel.MW")
- physchem([mw_feature])[mw_feature.id.to_s]
+ calculate_properties([mw_feature]).first
end
private
diff --git a/lib/crossvalidation.rb b/lib/crossvalidation.rb
index 15dfb21..5a05955 100644
--- a/lib/crossvalidation.rb
+++ b/lib/crossvalidation.rb
@@ -1,301 +1,135 @@
module OpenTox
- class CrossValidation
- field :validation_ids, type: Array, default: []
- field :model_id, type: BSON::ObjectId
- field :folds, type: Integer
- field :nr_instances, type: Integer
- field :nr_unpredicted, type: Integer
- field :predictions, type: Array, default: []
- field :finished_at, type: Time
-
- def time
- finished_at - created_at
- end
-
- def validations
- validation_ids.collect{|vid| Validation.find vid}
- end
-
- def model
- Model::Lazar.find model_id
- end
-
- def self.create model, n=10
- model.training_dataset.features.first.nominal? ? klass = ClassificationCrossValidation : klass = RegressionCrossValidation
- bad_request_error "#{dataset.features.first} is neither nominal nor numeric." unless klass
- cv = klass.new(
- name: model.name,
- model_id: model.id,
- folds: n
- )
- cv.save # set created_at
- nr_instances = 0
- nr_unpredicted = 0
- predictions = []
- training_dataset = Dataset.find model.training_dataset_id
- training_dataset.folds(n).each_with_index do |fold,fold_nr|
- #fork do # parallel execution of validations
- $logger.debug "Dataset #{training_dataset.name}: Fold #{fold_nr} started"
- t = Time.now
- validation = Validation.create(model, fold[0], fold[1],cv)
- $logger.debug "Dataset #{training_dataset.name}, Fold #{fold_nr}: #{Time.now-t} seconds"
- #end
- end
- #Process.waitall
- cv.validation_ids = Validation.where(:crossvalidation_id => cv.id).distinct(:_id)
- cv.validations.each do |validation|
- nr_instances += validation.nr_instances
- nr_unpredicted += validation.nr_unpredicted
- predictions += validation.predictions
- end
- cv.update_attributes(
- nr_instances: nr_instances,
- nr_unpredicted: nr_unpredicted,
- predictions: predictions#.sort{|a,b| b[3] <=> a[3]} # sort according to confidence
- )
- $logger.debug "Nr unpredicted: #{nr_unpredicted}"
- cv.statistics
- cv
- end
- end
-
- class ClassificationCrossValidation < CrossValidation
-
- field :accept_values, type: Array
- field :confusion_matrix, type: Array
- field :weighted_confusion_matrix, type: Array
- field :accuracy, type: Float
- field :weighted_accuracy, type: Float
- field :true_rate, type: Hash
- field :predictivity, type: Hash
- field :confidence_plot_id, type: BSON::ObjectId
- # TODO auc, f-measure (usability??)
-
- def statistics
- accept_values = Feature.find(model.prediction_feature_id).accept_values
- confusion_matrix = Array.new(accept_values.size,0){Array.new(accept_values.size,0)}
- weighted_confusion_matrix = Array.new(accept_values.size,0){Array.new(accept_values.size,0)}
- true_rate = {}
- predictivity = {}
- predictions.each do |pred|
- compound_id,activities,prediction,confidence = pred
- if activities and prediction #and confidence.numeric?
- if activities.uniq.size == 1
- activity = activities.uniq.first
- if prediction == activity
- if prediction == accept_values[0]
- confusion_matrix[0][0] += 1
- #weighted_confusion_matrix[0][0] += confidence
- elsif prediction == accept_values[1]
- confusion_matrix[1][1] += 1
- #weighted_confusion_matrix[1][1] += confidence
- end
- elsif prediction != activity
- if prediction == accept_values[0]
- confusion_matrix[0][1] += 1
- #weighted_confusion_matrix[0][1] += confidence
- elsif prediction == accept_values[1]
- confusion_matrix[1][0] += 1
- #weighted_confusion_matrix[1][0] += confidence
- end
- end
- end
- else
- nr_unpredicted += 1 if prediction.nil?
+ module Validation
+ class CrossValidation < Validation
+ field :validation_ids, type: Array, default: []
+ field :folds, type: Integer, default: 10
+
+ def self.create model, n=10
+ $logger.debug model.algorithms
+ klass = ClassificationCrossValidation if model.is_a? Model::LazarClassification
+ klass = RegressionCrossValidation if model.is_a? Model::LazarRegression
+ bad_request_error "Unknown model class #{model.class}." unless klass
+
+ cv = klass.new(
+ name: model.name,
+ model_id: model.id,
+ folds: n
+ )
+ cv.save # set created_at
+
+ nr_instances = 0
+ nr_unpredicted = 0
+ training_dataset = model.training_dataset
+ training_dataset.folds(n).each_with_index do |fold,fold_nr|
+ #fork do # parallel execution of validations can lead to Rserve and memory problems
+ $logger.debug "Dataset #{training_dataset.name}: Fold #{fold_nr} started"
+ t = Time.now
+ validation = TrainTest.create(model, fold[0], fold[1])
+ cv.validation_ids << validation.id
+ cv.nr_instances += validation.nr_instances
+ cv.nr_unpredicted += validation.nr_unpredicted
+ #cv.predictions.merge! validation.predictions
+ $logger.debug "Dataset #{training_dataset.name}, Fold #{fold_nr}: #{Time.now-t} seconds"
+ #end
end
+ #Process.waitall
+ cv.save
+ $logger.debug "Nr unpredicted: #{nr_unpredicted}"
+ cv.statistics
+ cv.update_attributes(finished_at: Time.now)
+ cv
end
- true_rate = {}
- predictivity = {}
- accept_values.each_with_index do |v,i|
- true_rate[v] = confusion_matrix[i][i]/confusion_matrix[i].reduce(:+).to_f
- predictivity[v] = confusion_matrix[i][i]/confusion_matrix.collect{|n| n[i]}.reduce(:+).to_f
+
+ def time
+ finished_at - created_at
end
- confidence_sum = 0
- #weighted_confusion_matrix.each do |r|
- #r.each do |c|
- #confidence_sum += c
- #end
- #end
- update_attributes(
- accept_values: accept_values,
- confusion_matrix: confusion_matrix,
- #weighted_confusion_matrix: weighted_confusion_matrix,
- accuracy: (confusion_matrix[0][0]+confusion_matrix[1][1])/(nr_instances-nr_unpredicted).to_f,
- #weighted_accuracy: (weighted_confusion_matrix[0][0]+weighted_confusion_matrix[1][1])/confidence_sum.to_f,
- true_rate: true_rate,
- predictivity: predictivity,
- finished_at: Time.now
- )
- $logger.debug "Accuracy #{accuracy}"
- end
- def confidence_plot
- unless confidence_plot_id
- tmpfile = "/tmp/#{id.to_s}_confidence.png"
- accuracies = []
- confidences = []
- correct_predictions = 0
- incorrect_predictions = 0
- predictions.each do |p|
- if p[1] and p[2]
- p[1] == p[2] ? correct_predictions += 1 : incorrect_predictions += 1
- accuracies << correct_predictions/(correct_predictions+incorrect_predictions).to_f
- confidences << p[3]
+ def validations
+ validation_ids.collect{|vid| TrainTest.find vid}
+ end
- end
- end
- R.assign "accuracy", accuracies
- R.assign "confidence", confidences
- R.eval "image = qplot(confidence,accuracy)+ylab('accumulated accuracy')+scale_x_reverse()"
- R.eval "ggsave(file='#{tmpfile}', plot=image)"
- file = Mongo::Grid::File.new(File.read(tmpfile), :filename => "#{self.id.to_s}_confidence_plot.png")
- plot_id = $gridfs.insert_one(file)
- update(:confidence_plot_id => plot_id)
+ def predictions
+ predictions = {}
+ validations.each{|v| predictions.merge!(v.predictions)}
+ predictions
end
- $gridfs.find_one(_id: confidence_plot_id).data
end
- #Average area under roc 0.646
- #Area under roc 0.646
- #F measure carcinogen: 0.769, noncarcinogen: 0.348
- end
+ class ClassificationCrossValidation < CrossValidation
+ include ClassificationStatistics
+ field :accept_values, type: Array
+ field :confusion_matrix, type: Array
+ field :weighted_confusion_matrix, type: Array
+ field :accuracy, type: Float
+ field :weighted_accuracy, type: Float
+ field :true_rate, type: Hash
+ field :predictivity, type: Hash
+ field :probability_plot_id, type: BSON::ObjectId
+ end
- class RegressionCrossValidation < CrossValidation
+ class RegressionCrossValidation < CrossValidation
+ include RegressionStatistics
+ field :rmse, type: Float, default:0
+ field :mae, type: Float, default:0
+ field :r_squared, type: Float
+ field :within_prediction_interval, type: Integer, default:0
+ field :out_of_prediction_interval, type: Integer, default:0
+ field :correlation_plot_id, type: BSON::ObjectId
+ end
- field :rmse, type: Float
- field :mae, type: Float
- field :r_squared, type: Float
- field :correlation_plot_id, type: BSON::ObjectId
+ class RepeatedCrossValidation < Validation
+ field :crossvalidation_ids, type: Array, default: []
+ field :correlation_plot_id, type: BSON::ObjectId
- def statistics
- rmse = 0
- mae = 0
- x = []
- y = []
- predictions.each do |pred|
- compound_id,activity,prediction,confidence = pred
- if activity and prediction
- unless activity == [nil]
- x << -Math.log10(activity.median)
- y << -Math.log10(prediction)
- error = Math.log10(prediction)-Math.log10(activity.median)
- rmse += error**2
- #weighted_rmse += confidence*error**2
- mae += error.abs
- #weighted_mae += confidence*error.abs
- #confidence_sum += confidence
- end
- else
- warnings << "No training activities for #{Compound.find(compound_id).smiles} in training dataset #{model.training_dataset_id}."
- $logger.debug "No training activities for #{Compound.find(compound_id).smiles} in training dataset #{model.training_dataset_id}."
+ def self.create model, folds=10, repeats=3
+ repeated_cross_validation = self.new
+ repeats.times do |n|
+ $logger.debug "Crossvalidation #{n+1} for #{model.name}"
+ repeated_cross_validation.crossvalidation_ids << CrossValidation.create(model, folds).id
end
+ repeated_cross_validation.save
+ repeated_cross_validation
end
- R.assign "measurement", x
- R.assign "prediction", y
- R.eval "r <- cor(measurement,prediction,use='complete')"
- r = R.eval("r").to_ruby
- mae = mae/predictions.size
- #weighted_mae = weighted_mae/confidence_sum
- rmse = Math.sqrt(rmse/predictions.size)
- #weighted_rmse = Math.sqrt(weighted_rmse/confidence_sum)
- update_attributes(
- mae: mae,
- rmse: rmse,
- #weighted_mae: weighted_mae,
- #weighted_rmse: weighted_rmse,
- r_squared: r**2,
- finished_at: Time.now
- )
- $logger.debug "R^2 #{r**2}"
- $logger.debug "RMSE #{rmse}"
- $logger.debug "MAE #{mae}"
- end
+ def crossvalidations
+ crossvalidation_ids.collect{|id| CrossValidation.find(id)}
+ end
- def misclassifications n=nil
- #n = predictions.size unless n
- n ||= 10
- model = Model::Lazar.find(self.model_id)
- training_dataset = Dataset.find(model.training_dataset_id)
- prediction_feature = training_dataset.features.first
- predictions.collect do |p|
- unless p.include? nil
- compound = Compound.find(p[0])
- neighbors = compound.send(model.neighbor_algorithm,model.neighbor_algorithm_parameters)
- neighbors.collect! do |n|
- neighbor = Compound.find(n[0])
- values = training_dataset.values(neighbor,prediction_feature)
- { :smiles => neighbor.smiles, :similarity => n[1], :measurements => values}
+ def correlation_plot format: "png"
+ #unless correlation_plot_id
+ feature = Feature.find(crossvalidations.first.model.prediction_feature)
+ title = feature.name
+ title += "[#{feature.unit}]" if feature.unit and !feature.unit.blank?
+ tmpfile = "/tmp/#{id.to_s}_correlation.#{format}"
+ images = []
+ crossvalidations.each_with_index do |cv,i|
+ x = []
+ y = []
+ cv.predictions.each do |sid,p|
+ x << p["measurements"].median
+ y << p["value"]
+ end
+ R.assign "measurement", x
+ R.assign "prediction", y
+ R.eval "all = c(measurement,prediction)"
+ R.eval "range = c(min(all), max(all))"
+ R.eval "image#{i} = qplot(prediction,measurement,main='#{title} #{i}',xlab='Prediction',ylab='Measurement',asp=1,xlim=range, ylim=range)"
+ R.eval "image#{i} = image#{i} + geom_abline(intercept=0, slope=1)"
+ images << "image#{i}"
+
+ R.eval "ggsave(file='/home/ist/lazar/test/tmp#{i}.pdf', plot=image#{i})"
end
- {
- :smiles => compound.smiles,
- #:fingerprint => compound.fp4.collect{|id| Smarts.find(id).name},
- :measured => p[1],
- :predicted => p[2],
- #:relative_error => (Math.log10(p[1])-Math.log10(p[2])).abs/Math.log10(p[1]).to_f.abs,
- :log_error => (Math.log10(p[1])-Math.log10(p[2])).abs,
- :relative_error => (p[1]-p[2]).abs/p[1],
- :confidence => p[3],
- :neighbors => neighbors
- }
- end
- end.compact.sort{|a,b| b[:relative_error] <=> a[:relative_error]}[0..n-1]
- end
-
- def confidence_plot
- tmpfile = "/tmp/#{id.to_s}_confidence.png"
- sorted_predictions = predictions.collect{|p| [(Math.log10(p[1])-Math.log10(p[2])).abs,p[3]] if p[1] and p[2]}.compact
- R.assign "error", sorted_predictions.collect{|p| p[0]}
- R.assign "confidence", sorted_predictions.collect{|p| p[1]}
- # TODO fix axis names
- R.eval "image = qplot(confidence,error)"
- R.eval "image = image + stat_smooth(method='lm', se=FALSE)"
- R.eval "ggsave(file='#{tmpfile}', plot=image)"
- file = Mongo::Grid::File.new(File.read(tmpfile), :filename => "#{self.id.to_s}_confidence_plot.png")
- plot_id = $gridfs.insert_one(file)
- update(:confidence_plot_id => plot_id)
- $gridfs.find_one(_id: confidence_plot_id).data
- end
-
- def correlation_plot
- unless correlation_plot_id
- tmpfile = "/tmp/#{id.to_s}_correlation.png"
- x = predictions.collect{|p| p[1]}
- y = predictions.collect{|p| p[2]}
- attributes = Model::Lazar.find(self.model_id).attributes
- attributes.delete_if{|key,_| key.match(/_id|_at/) or ["_id","creator","name"].include? key}
- attributes = attributes.values.collect{|v| v.is_a?(String) ? v.sub(/OpenTox::/,'') : v}.join("\n")
- R.assign "measurement", x
- R.assign "prediction", y
- R.eval "all = c(-log(measurement),-log(prediction))"
- R.eval "range = c(min(all), max(all))"
- R.eval "image = qplot(-log(prediction),-log(measurement),main='#{self.name}',asp=1,xlim=range, ylim=range)"
- R.eval "image = image + geom_abline(intercept=0, slope=1)"
- R.eval "ggsave(file='#{tmpfile}', plot=image)"
- file = Mongo::Grid::File.new(File.read(tmpfile), :filename => "#{self.id.to_s}_correlation_plot.png")
- plot_id = $gridfs.insert_one(file)
- update(:correlation_plot_id => plot_id)
- end
+ R.eval "pdf('#{tmpfile}')"
+ R.eval "grid.arrange(#{images.join ","},ncol=#{images.size})"
+ R.eval "dev.off()"
+ file = Mongo::Grid::File.new(File.read(tmpfile), :filename => "#{id.to_s}_correlation_plot.#{format}")
+ correlation_plot_id = $gridfs.insert_one(file)
+ update(:correlation_plot_id => correlation_plot_id)
+ #end
$gridfs.find_one(_id: correlation_plot_id).data
- end
- end
-
- class RepeatedCrossValidation
- field :crossvalidation_ids, type: Array, default: []
- def self.create model, folds=10, repeats=3
- repeated_cross_validation = self.new
- repeats.times do |n|
- $logger.debug "Crossvalidation #{n+1} for #{model.name}"
- repeated_cross_validation.crossvalidation_ids << CrossValidation.create(model, folds).id
end
- repeated_cross_validation.save
- repeated_cross_validation
- end
- def crossvalidations
- crossvalidation_ids.collect{|id| CrossValidation.find(id)}
end
end
-
end
diff --git a/lib/dataset.rb b/lib/dataset.rb
index 5d8aeaf..ab55294 100644
--- a/lib/dataset.rb
+++ b/lib/dataset.rb
@@ -5,46 +5,49 @@ module OpenTox
class Dataset
- # associations like has_many, belongs_to deteriorate performance
- field :feature_ids, type: Array, default: []
- field :compound_ids, type: Array, default: []
- field :data_entries, type: Array, default: []
- field :source, type: String
+ field :data_entries, type: Hash, default: {}
# Readers
- # Get all compounds
def compounds
- @compounds ||= self.compound_ids.collect{|id| OpenTox::Compound.find id}
- @compounds
+ substances.select{|s| s.is_a? Compound}
+ end
+
+ def nanoparticles
+ substances.select{|s| s.is_a? Nanoparticle}
+ end
+
+ # Get all substances
+ def substances
+ @substances ||= data_entries.keys.collect{|id| OpenTox::Substance.find id}.uniq
+ @substances
end
# Get all features
def features
- @features ||= self.feature_ids.collect{|id| OpenTox::Feature.find(id)}
+ @features ||= data_entries.collect{|sid,data| data.keys.collect{|id| OpenTox::Feature.find(id)}}.flatten.uniq
@features
end
- # Find data entry values for a given compound and feature
- # @param compound [OpenTox::Compound] OpenTox Compound object
- # @param feature [OpenTox::Feature] OpenTox Feature object
- # @return [Array] Data entry values
- def values(compound, feature)
- rows = compound_ids.each_index.select{|r| compound_ids[r] == compound.id }
- col = feature_ids.index feature.id
- rows.collect{|row| data_entries[row][col]}
+ def values substance,feature
+ substance = substance.id if substance.is_a? Substance
+ feature = feature.id if feature.is_a? Feature
+ if data_entries[substance.to_s] and data_entries[substance.to_s][feature.to_s]
+ data_entries[substance.to_s][feature.to_s]
+ else
+ nil
+ end
end
# Writers
- # Set compounds
- def compounds=(compounds)
- self.compound_ids = compounds.collect{|c| c.id}
- end
-
- # Set features
- def features=(features)
- self.feature_ids = features.collect{|f| f.id}
+ def add(substance,feature,value)
+ substance = substance.id if substance.is_a? Substance
+ feature = feature.id if feature.is_a? Feature
+ data_entries[substance.to_s] ||= {}
+ data_entries[substance.to_s][feature.to_s] ||= []
+ data_entries[substance.to_s][feature.to_s] << value
+ #data_entries[substance.to_s][feature.to_s].uniq! if value.numeric? # assuming that identical values come from the same source
end
# Dataset operations
@@ -53,13 +56,7 @@ module OpenTox
# @param [Integer] number of folds
# @return [Array] Array with folds [training_dataset,test_dataset]
def folds n
- unique_compound_data = {}
- compound_ids.each_with_index do |cid,i|
- unique_compound_data[cid] ||= []
- unique_compound_data[cid] << data_entries[i]
- end
- unique_compound_ids = unique_compound_data.keys
- len = unique_compound_ids.size
+ len = self.substances.size
indices = (0..len-1).to_a.shuffle
mid = (len/n)
chunks = []
@@ -68,22 +65,16 @@ module OpenTox
last = start+mid
last = last-1 unless len%n >= i
test_idxs = indices[start..last] || []
- test_cids = test_idxs.collect{|i| unique_compound_ids[i]}
+ test_substances = test_idxs.collect{|i| substances[i]}
training_idxs = indices-test_idxs
- training_cids = training_idxs.collect{|i| unique_compound_ids[i]}
- chunk = [training_cids,test_cids].collect do |unique_cids|
- cids = []
- data_entries = []
- unique_cids.each do |cid|
- unique_compound_data[cid].each do |de|
- cids << cid
- data_entries << de
- end
- end
- dataset = self.class.new(:compound_ids => cids, :feature_ids => self.feature_ids, :data_entries => data_entries, :source => self.id )
- dataset.compounds.each do |compound|
- compound.dataset_ids << dataset.id
- compound.save
+ training_substances = training_idxs.collect{|i| substances[i]}
+ chunk = [training_substances,test_substances].collect do |substances|
+ dataset = self.class.create(:name => "#{self.name} (Fold #{i-1})",:source => self.id )
+ substances.each do |substance|
+ substance.dataset_ids << dataset.id
+ substance.dataset_ids.uniq!
+ substance.save
+ dataset.data_entries[substance.id.to_s] = data_entries[substance.id.to_s] ||= {}
end
dataset.save
dataset
@@ -94,41 +85,37 @@ module OpenTox
chunks
end
- # Diagnostics
-
- def duplicates feature=self.features.first
- col = feature_ids.index feature.id
- dups = {}
- compound_ids.each_with_index do |cid,i|
- rows = compound_ids.each_index.select{|r| compound_ids[r] == cid }
- values = rows.collect{|row| data_entries[row][col]}
- dups[cid] = values if values.size > 1
- end
- dups
- end
-
- 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 names
# @return [String]
def to_csv(inchi=false)
- CSV.generate() do |csv| #{:force_quotes=>true}
- csv << [inchi ? "InChI" : "SMILES"] + features.collect{|f| f.name}
- compounds.each_with_index do |c,i|
- csv << [inchi ? c.inchi : c.smiles] + data_entries[i]
+ CSV.generate() do |csv|
+ compound = substances.first.is_a? Compound
+ if compound
+ csv << [inchi ? "InChI" : "SMILES"] + features.collect{|f| f.name}
+ else
+ csv << ["Name"] + features.collect{|f| f.name}
+ end
+ substances.each do |substance|
+ if compound
+ name = (inchi ? substance.inchi : substance.smiles)
+ else
+ name = substance.name
+ end
+ nr_measurements = features.collect{|f| data_entries[substance.id.to_s][f.id.to_s].size if data_entries[substance.id.to_s][f.id.to_s]}.compact.uniq
+
+ if nr_measurements.size > 1
+ warn "Unequal number of measurements (#{nr_measurements}) for '#{name}'. Skipping entries."
+ else
+ (0..nr_measurements.first-1).each do |i|
+ row = [name]
+ features.each do |f|
+ values(substance,f) ? row << values(substance,f)[i] : row << ""
+ end
+ csv << row
+ end
+ end
end
end
end
@@ -143,9 +130,8 @@ module OpenTox
#end
# Create a dataset from CSV file
- # TODO: document structure
- def self.from_csv_file file, source=nil, bioassay=true#, layout={}
- source ||= file
+ def self.from_csv_file file, accept_empty_values=false
+ source = file
name = File.basename(file,".*")
dataset = self.find_by(:source => source, :name => name)
if dataset
@@ -154,171 +140,116 @@ module OpenTox
$logger.debug "Parsing #{file}."
table = CSV.read file, :skip_blanks => true, :encoding => 'windows-1251:utf-8'
dataset = self.new(:source => source, :name => name)
- dataset.parse_table table, bioassay#, layout
+ dataset.parse_table table, accept_empty_values
end
dataset
end
# parse data in tabular format (e.g. from csv)
# does a lot of guesswork in order to determine feature types
- def parse_table table, bioassay=true
-
- time = Time.now
+ def parse_table table, accept_empty_values
# features
feature_names = table.shift.collect{|f| f.strip}
- warnings << "Duplicate features in table header." unless feature_names.size == feature_names.uniq.size
+ warnings << "Duplicated features in table header." unless feature_names.size == feature_names.uniq.size
compound_format = feature_names.shift.strip
bad_request_error "#{compound_format} is not a supported compound format. Accepted formats: SMILES, InChI." unless compound_format =~ /SMILES|InChI/i
-
numeric = []
+ features = []
# guess feature types
feature_names.each_with_index do |f,i|
metadata = {:name => f}
values = table.collect{|row| val=row[i+1].to_s.strip; val.blank? ? nil : val }.uniq.compact
types = values.collect{|v| v.numeric? ? true : false}.uniq
+ feature = nil
if values.size == 0 # empty feature
elsif values.size > 5 and types.size == 1 and types.first == true # 5 max classes
- metadata["numeric"] = true
numeric[i] = true
+ feature = NumericFeature.find_or_create_by(metadata)
else
- metadata["nominal"] = true
metadata["accept_values"] = values
numeric[i] = false
+ feature = NominalFeature.find_or_create_by(metadata)
end
- if bioassay
- if metadata["numeric"]
- feature = NumericBioAssay.find_or_create_by(metadata)
- elsif metadata["nominal"]
- feature = NominalBioAssay.find_or_create_by(metadata)
- end
- else
- metadata.merge({:measured => false, :calculated => true})
- if metadata["numeric"]
- feature = NumericFeature.find_or_create_by(metadata)
- elsif metadata["nominal"]
- feature = NominalFeature.find_or_create_by(metadata)
- end
- end
- feature_ids << feature.id if feature
+ features << feature if feature
end
- $logger.debug "Feature values: #{Time.now-time}"
- time = Time.now
-
- r = -1
- compound_time = 0
- value_time = 0
-
- # compounds and values
- self.data_entries = []
+ # substances and values
+ all_substances = []
table.each_with_index do |vals,i|
- ct = Time.now
identifier = vals.shift.strip
- warnings << "No feature values for compound at position #{i+2}." if vals.compact.empty?
+ warn "No feature values for compound at line #{i+2} of #{source}." if vals.compact.empty? and !accept_empty_values
begin
case compound_format
when /SMILES/i
- compound = OpenTox::Compound.from_smiles(identifier)
+ substance = OpenTox::Compound.from_smiles(identifier)
when /InChI/i
- compound = OpenTox::Compound.from_inchi(identifier)
+ substance = OpenTox::Compound.from_inchi(identifier)
end
rescue
- compound = nil
+ substance = nil
end
- if compound.nil?
- # compound parsers may return nil
- warnings << "Cannot parse #{compound_format} compound '#{identifier}' at position #{i+2}, all entries are ignored."
+ if substance.nil? # compound parsers may return nil
+ warn "Cannot parse #{compound_format} compound '#{identifier}' at line #{i+2} of #{source}, all entries are ignored."
next
end
- compound.dataset_ids << self.id unless compound.dataset_ids.include? self.id
- compound_time += Time.now-ct
+ all_substances << substance
+ substance.dataset_ids << self.id
+ substance.dataset_ids.uniq!
+ substance.save
- r += 1
- unless vals.size == feature_ids.size # way cheaper than accessing features
- warnings << "Number of values at position #{i+2} is different than header size (#{vals.size} vs. #{features.size}), all entries are ignored."
+ unless vals.size == features.size
+ warn "Number of values at position #{i+2} is different than header size (#{vals.size} vs. #{features.size}), all entries are ignored."
next
end
- compound_ids << compound.id
- table.first.size == 0 ? self.data_entries << Array.new(0) : self.data_entries << Array.new(table.first.size-1)
-
vals.each_with_index do |v,j|
if v.blank?
- warnings << "Empty value for compound '#{identifier}' (row #{r+2}) and feature '#{feature_names[j]}' (column #{j+2})."
+ warn "Empty value for compound '#{identifier}' and feature '#{feature_names[i]}'."
next
elsif numeric[j]
v = v.to_f
else
v = v.strip
end
- self.data_entries.last[j] = v
- #i = compound.feature_ids.index feature_ids[j]
- compound.features[feature_ids[j].to_s] ||= []
- compound.features[feature_ids[j].to_s] << v
- compound.save
+ add substance, features[j], v
end
+ data_entries[substance.id.to_s] = {} if vals.empty? and accept_empty_values
end
- compounds.duplicates.each do |compound|
+ all_substances.duplicates.each do |substance|
positions = []
- compounds.each_with_index{|c,i| positions << i+1 if !c.blank? and c.inchi and c.inchi == compound.inchi}
- warnings << "Duplicate compound #{compound.smiles} at rows #{positions.join(', ')}. Entries are accepted, assuming that measurements come from independent experiments."
+ all_substances.each_with_index{|c,i| positions << i+1 if !c.blank? and c.inchi and c.inchi == substance.inchi}
+ warn "Duplicate compound #{substance.smiles} at rows #{positions.join(', ')}. Entries are accepted, assuming that measurements come from independent experiments."
end
-
- $logger.debug "Value parsing: #{Time.now-time} (Compound creation: #{compound_time})"
- time = Time.now
save
- $logger.debug "Saving: #{Time.now-time}"
-
end
- # Fill unset data entries
- # @param any value
- 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
+ def delete
+ compounds.each{|c| c.dataset_ids.delete id.to_s}
+ super
end
end
# Dataset for lazar predictions
- class LazarPrediction < Dataset
+ class LazarPrediction #< Dataset
field :creator, type: String
- field :prediction_feature_id, type: String
+ field :prediction_feature_id, type: BSON::ObjectId
+ field :predictions, type: Hash, default: {}
def prediction_feature
Feature.find prediction_feature_id
end
- end
-
- # Dataset for descriptors (physchem)
- class DescriptorDataset < Dataset
- field :feature_calculation_algorithm, type: String
-
- end
-
- class ScaledDataset < DescriptorDataset
-
- field :centers, type: Array, default: []
- field :scales, type: Array, default: []
+ def compounds
+ substances.select{|s| s.is_a? Compound}
+ end
- def original_value value, i
- value * scales[i] + centers[i]
+ def substances
+ predictions.keys.collect{|id| Substance.find id}
end
- 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/feature.rb b/lib/feature.rb
index b58946b..0ca4d41 100644
--- a/lib/feature.rb
+++ b/lib/feature.rb
@@ -2,27 +2,28 @@ module OpenTox
# Basic feature class
class Feature
- field :nominal, type: Boolean
- field :numeric, type: Boolean
field :measured, type: Boolean
field :calculated, type: Boolean
+ field :category, type: String
+ field :unit, type: String
+ field :conditions, type: Hash
+
+ def nominal?
+ self.class == NominalFeature
+ end
+
+ def numeric?
+ self.class == NumericFeature
+ end
end
# Feature for categorical variables
class NominalFeature < Feature
field :accept_values, type: Array
- def initialize params
- super params
- nominal = true
- end
end
# Feature for quantitative variables
class NumericFeature < Feature
- def initialize params
- super params
- numeric = true
- end
end
# Feature for SMARTS fragments
@@ -34,12 +35,4 @@ module OpenTox
end
end
- # Feature for categorical bioassay results
- class NominalBioAssay < NominalFeature
- end
-
- # Feature for quantitative bioassay results
- class NumericBioAssay < NumericFeature
- end
-
end
diff --git a/lib/feature_selection.rb b/lib/feature_selection.rb
new file mode 100644
index 0000000..65f9752
--- /dev/null
+++ b/lib/feature_selection.rb
@@ -0,0 +1,42 @@
+module OpenTox
+ module Algorithm
+
+ class FeatureSelection
+
+ def self.correlation_filter model
+ relevant_features = {}
+ R.assign "dependent", model.dependent_variables.collect{|v| to_r(v)}
+ model.descriptor_weights = []
+ selected_variables = []
+ selected_descriptor_ids = []
+ model.independent_variables.each_with_index do |v,i|
+ v.collect!{|n| to_r(n)}
+ R.assign "independent", v
+ begin
+ R.eval "cor <- cor.test(dependent,independent,method = 'pearson',use='pairwise')"
+ pvalue = R.eval("cor$p.value").to_ruby
+ if pvalue <= 0.05
+ model.descriptor_weights << R.eval("cor$estimate").to_ruby**2
+ selected_variables << v
+ selected_descriptor_ids << model.descriptor_ids[i]
+ end
+ rescue
+ warn "Correlation of '#{model.prediction_feature.name}' (#{model.dependent_variables}) with (#{v}) failed."
+ end
+ end
+
+ model.independent_variables = selected_variables
+ model.descriptor_ids = selected_descriptor_ids
+ model
+ end
+
+ def self.to_r v
+ return 0 if v == false
+ return 1 if v == true
+ v
+ end
+
+ end
+
+ end
+end
diff --git a/lib/import.rb b/lib/import.rb
new file mode 100644
index 0000000..aa2ee75
--- /dev/null
+++ b/lib/import.rb
@@ -0,0 +1,122 @@
+module OpenTox
+
+ module Import
+
+ class Enanomapper
+ include OpenTox
+
+ # time critical step: JSON parsing (>99%), Oj brings only minor speed gains (~1%)
+ def self.import dir="."
+ datasets = {}
+ bundles = JSON.parse(RestClientWrapper.get('https://data.enanomapper.net/bundle?media=application%2Fjson'))["dataset"]
+ bundles.each do |bundle|
+ datasets[bundle["URI"]] = Dataset.find_or_create_by(:source => bundle["URI"],:name => bundle["title"])
+ $logger.debug bundle["title"]
+ nanoparticles = JSON.parse(RestClientWrapper.get(bundle["dataset"]+"?media=application%2Fjson"))["dataEntry"]
+ nanoparticles.each_with_index do |np,n|
+ core_id = nil
+ coating_ids = []
+ np["composition"].each do |c|
+ uri = c["component"]["compound"]["URI"]
+ uri = CGI.escape File.join(uri,"&media=application/json")
+ data = JSON.parse(RestClientWrapper.get "https://data.enanomapper.net/query/compound/url/all?media=application/json&search=#{uri}")
+ smiles = data["dataEntry"][0]["values"]["https://data.enanomapper.net/feature/http%3A%2F%2Fwww.opentox.org%2Fapi%2F1.1%23SMILESDefault"]
+ names = []
+ names << data["dataEntry"][0]["values"]["https://data.enanomapper.net/feature/http%3A%2F%2Fwww.opentox.org%2Fapi%2F1.1%23ChemicalNameDefault"]
+ names << data["dataEntry"][0]["values"]["https://data.enanomapper.net/feature/http%3A%2F%2Fwww.opentox.org%2Fapi%2F1.1%23IUPACNameDefault"]
+ if smiles
+ compound = Compound.find_or_create_by(:smiles => smiles)
+ compound.name = names.first
+ compound.names = names.compact
+ else
+ compound = Compound.find_or_create_by(:name => names.first,:names => names)
+ end
+ compound.save
+ if c["relation"] == "HAS_CORE"
+ core_id = compound.id.to_s
+ elsif c["relation"] == "HAS_COATING"
+ coating_ids << compound.id.to_s
+ end
+ end if np["composition"]
+ nanoparticle = Nanoparticle.find_or_create_by(
+ :name => np["values"]["https://data.enanomapper.net/identifier/name"],
+ :source => np["compound"]["URI"],
+ :core_id => core_id,
+ :coating_ids => coating_ids
+ )
+ np["bundles"].keys.each do |bundle_uri|
+ nanoparticle.dataset_ids << datasets[bundle_uri].id
+ end
+
+ studies = JSON.parse(RestClientWrapper.get(File.join(np["compound"]["URI"],"study")))["study"]
+ studies.each do |study|
+ dataset = datasets[np["bundles"].keys.first]
+ proteomics_features = {}
+ category = study["protocol"]["topcategory"]
+ source = study["protocol"]["category"]["term"]
+ study["effects"].each do |effect|
+
+ effect["result"]["textValue"] ? klass = NominalFeature : klass = NumericFeature
+ effect["conditions"].delete_if { |k, v| v.nil? }
+
+ if study["protocol"]["category"]["title"].match(/Proteomics/) and effect["result"]["textValue"] and effect["result"]["textValue"].length > 50 # parse proteomics data
+
+ JSON.parse(effect["result"]["textValue"]).each do |identifier, value| # time critical step
+ proteomics_features[identifier] ||= NumericFeature.find_or_create_by(:name => identifier, :category => "Proteomics", :unit => "Spectral counts", :source => source,:measured => true)
+ nanoparticle.parse_ambit_value proteomics_features[identifier], value, dataset
+ end
+ else
+ name = effect["endpoint"]
+ unit = effect["result"]["unit"]
+ warnings = []
+ case name
+ when "Log2 transformed" # use a sensible name
+ name = "log2(Net cell association)"
+ warnings = ["Original name was 'Log2 transformed'"]
+ unit = "log2(mL/ug(Mg))"
+ when "Total protein (BCA assay)"
+ category = "P-CHEM"
+ warnings = ["Category changed from TOX to P-CHEM"]
+ end
+ feature = klass.find_or_create_by(
+ :name => name,
+ :unit => unit,
+ :category => category,
+ :conditions => effect["conditions"],
+ :source => study["protocol"]["category"]["term"],
+ :measured => true,
+ :warnings => warnings
+ )
+ nanoparticle.parse_ambit_value feature, effect["result"], dataset
+ end
+ end
+ end
+ nanoparticle.save
+ print "#{n}, "
+ end
+ end
+ datasets.each { |u,d| d.save }
+ end
+
+=begin
+ def self.import_ld # defunct, AMBIT JSON_LD does not have substance entries
+ #get list of bundle URIs
+ bundles = JSON.parse(RestClientWrapper.get('https://data.enanomapper.net/bundle?media=application%2Fjson'))["dataset"]
+ datasets = []
+ bundles.each do |bundle|
+ uri = bundle["URI"]
+ study = JSON.parse(`curl -H 'Accept:application/ld+json' '#{uri}/substance'`)
+ study["@graph"].each do |i|
+ puts i.to_yaml if i.keys.include? "sio:has-value"
+ end
+ end
+ datasets.collect{|d| d.id}
+ end
+=end
+
+ end
+
+ end
+
+end
+
diff --git a/lib/lazar.rb b/lib/lazar.rb
index a28ba3a..f251379 100644
--- a/lib/lazar.rb
+++ b/lib/lazar.rb
@@ -48,6 +48,7 @@ NR_CORES = `getconf _NPROCESSORS_ONLN`.to_i
R = Rserve::Connection.new
R.eval "
suppressPackageStartupMessages({
+ library(labeling,lib=\"#{rlib}\")
library(iterators,lib=\"#{rlib}\")
library(foreach,lib=\"#{rlib}\")
library(ggplot2,lib=\"#{rlib}\")
@@ -56,12 +57,14 @@ suppressPackageStartupMessages({
library(pls,lib=\"#{rlib}\")
library(caret,lib=\"#{rlib}\")
library(doMC,lib=\"#{rlib}\")
+ library(randomForest,lib=\"#{rlib}\")
+ library(plyr,lib=\"#{rlib}\")
registerDoMC(#{NR_CORES})
})
"
# OpenTox classes and includes
-CLASSES = ["Feature","Compound","Dataset","Validation","CrossValidation","LeaveOneOutValidation","RepeatedCrossValidation","Experiment"]# Algorithm and Models are modules
+CLASSES = ["Feature","Substance","Dataset","LazarPrediction","CrossValidation","LeaveOneOutValidation","RepeatedCrossValidation","Experiment"]# Algorithm and Models are modules
[ # be aware of the require sequence as it affects class/method overwrites
"overwrite.rb",
@@ -70,15 +73,22 @@ CLASSES = ["Feature","Compound","Dataset","Validation","CrossValidation","LeaveO
"opentox.rb",
"feature.rb",
"physchem.rb",
+ "substance.rb",
"compound.rb",
+ "nanoparticle.rb",
"dataset.rb",
"algorithm.rb",
+ "similarity.rb",
+ "feature_selection.rb",
"model.rb",
"classification.rb",
"regression.rb",
+ "caret.rb",
+ "validation-statistics.rb",
"validation.rb",
- "crossvalidation.rb",
+ "train-test-validation.rb",
"leave-one-out-validation.rb",
- "experiment.rb",
+ "crossvalidation.rb",
+ #"experiment.rb",
+ "import.rb",
].each{ |f| require_relative f }
-OpenTox::PhysChem.descriptors # load descriptor features
diff --git a/lib/leave-one-out-validation.rb b/lib/leave-one-out-validation.rb
index 2cd13db..538b7b3 100644
--- a/lib/leave-one-out-validation.rb
+++ b/lib/leave-one-out-validation.rb
@@ -1,205 +1,59 @@
module OpenTox
- class LeaveOneOutValidation
-
- field :model_id, type: BSON::ObjectId
- field :dataset_id, type: BSON::ObjectId
- field :nr_instances, type: Integer
- field :nr_unpredicted, type: Integer
- field :predictions, type: Array
- field :finished_at, type: Time
-
- def self.create model
- model.training_dataset.features.first.nominal? ? klass = ClassificationLeaveOneOutValidation : klass = RegressionLeaveOneOutValidation
- loo = klass.new :model_id => model.id, :dataset_id => model.training_dataset_id
- compound_ids = model.training_dataset.compound_ids
- predictions = model.predict model.training_dataset.compounds
- predictions = predictions.each_with_index {|p,i| p[:compound_id] = compound_ids[i]}
- predictions.select!{|p| p[:database_activities] and !p[:database_activities].empty?}
- loo.nr_instances = predictions.size
- predictions.select!{|p| p[:value]} # remove unpredicted
- loo.predictions = predictions#.sort{|a,b| b[:confidence] <=> a[:confidence]}
- loo.nr_unpredicted = loo.nr_instances - loo.predictions.size
- loo.statistics
- loo.save
- loo
- end
-
- def model
- Model::Lazar.find model_id
- end
- end
-
- class ClassificationLeaveOneOutValidation < LeaveOneOutValidation
-
- field :accept_values, type: Array
- field :confusion_matrix, type: Array, default: []
- field :weighted_confusion_matrix, type: Array, default: []
- field :accuracy, type: Float
- field :weighted_accuracy, type: Float
- field :true_rate, type: Hash, default: {}
- field :predictivity, type: Hash, default: {}
- field :confidence_plot_id, type: BSON::ObjectId
-
- def statistics
- accept_values = Feature.find(model.prediction_feature_id).accept_values
- confusion_matrix = Array.new(accept_values.size,0){Array.new(accept_values.size,0)}
- weighted_confusion_matrix = Array.new(accept_values.size,0){Array.new(accept_values.size,0)}
- predictions.each do |pred|
- pred[:database_activities].each do |db_act|
- if pred[:value]
- if pred[:value] == db_act
- if pred[:value] == accept_values[0]
- confusion_matrix[0][0] += 1
- weighted_confusion_matrix[0][0] += pred[:confidence]
- elsif pred[:value] == accept_values[1]
- confusion_matrix[1][1] += 1
- weighted_confusion_matrix[1][1] += pred[:confidence]
- end
- else
- if pred[:value] == accept_values[0]
- confusion_matrix[0][1] += 1
- weighted_confusion_matrix[0][1] += pred[:confidence]
- elsif pred[:value] == accept_values[1]
- confusion_matrix[1][0] += 1
- weighted_confusion_matrix[1][0] += pred[:confidence]
- end
- end
+ module Validation
+
+ class LeaveOneOut < Validation
+
+ def self.create model
+ bad_request_error "Cannot create leave one out validation for models with supervised feature selection. Please use crossvalidation instead." if model.algorithms[:feature_selection]
+ $logger.debug "#{model.name}: LOO validation started"
+ t = Time.now
+ model.training_dataset.features.first.nominal? ? klass = ClassificationLeaveOneOut : klass = RegressionLeaveOneOut
+ loo = klass.new :model_id => model.id
+ predictions = model.predict model.training_dataset.substances
+ predictions.each{|cid,p| p.delete(:neighbors)}
+ nr_unpredicted = 0
+ predictions.each do |cid,prediction|
+ if prediction[:value]
+ prediction[:measurements] = model.training_dataset.values(cid, prediction[:prediction_feature_id])
+ else
+ nr_unpredicted += 1
end
+ predictions.delete(cid) unless prediction[:value] and prediction[:measurements]
end
+ predictions.select!{|cid,p| p[:value] and p[:measurements]}
+ loo.nr_instances = predictions.size
+ loo.nr_unpredicted = nr_unpredicted
+ loo.predictions = predictions
+ loo.statistics
+ $logger.debug "#{model.name}, LOO validation: #{Time.now-t} seconds"
+ loo
end
- accept_values.each_with_index do |v,i|
- true_rate[v] = confusion_matrix[i][i]/confusion_matrix[i].reduce(:+).to_f
- predictivity[v] = confusion_matrix[i][i]/confusion_matrix.collect{|n| n[i]}.reduce(:+).to_f
- end
- confidence_sum = 0
- weighted_confusion_matrix.each do |r|
- r.each do |c|
- confidence_sum += c
- end
- end
- update_attributes(
- accept_values: accept_values,
- confusion_matrix: confusion_matrix,
- weighted_confusion_matrix: weighted_confusion_matrix,
- accuracy: (confusion_matrix[0][0]+confusion_matrix[1][1])/(nr_instances-nr_unpredicted).to_f,
- weighted_accuracy: (weighted_confusion_matrix[0][0]+weighted_confusion_matrix[1][1])/confidence_sum.to_f,
- true_rate: true_rate,
- predictivity: predictivity,
- finished_at: Time.now
- )
- $logger.debug "Accuracy #{accuracy}"
- end
-
- def confidence_plot
- unless confidence_plot_id
- tmpfile = "/tmp/#{id.to_s}_confidence.svg"
- accuracies = []
- confidences = []
- correct_predictions = 0
- incorrect_predictions = 0
- predictions.each do |p|
- p[:database_activities].each do |db_act|
- if p[:value]
- p[:value] == db_act ? correct_predictions += 1 : incorrect_predictions += 1
- accuracies << correct_predictions/(correct_predictions+incorrect_predictions).to_f
- confidences << p[:confidence]
- end
- end
- end
- R.assign "accuracy", accuracies
- R.assign "confidence", confidences
- R.eval "image = qplot(confidence,accuracy)+ylab('accumulated accuracy')+scale_x_reverse()"
- R.eval "ggsave(file='#{tmpfile}', plot=image)"
- file = Mongo::Grid::File.new(File.read(tmpfile), :filename => "#{self.id.to_s}_confidence_plot.svg")
- plot_id = $gridfs.insert_one(file)
- update(:confidence_plot_id => plot_id)
- end
- $gridfs.find_one(_id: confidence_plot_id).data
end
- end
-
-
- class RegressionLeaveOneOutValidation < LeaveOneOutValidation
-
- field :rmse, type: Float, default: 0.0
- field :mae, type: Float, default: 0
- #field :weighted_rmse, type: Float, default: 0
- #field :weighted_mae, type: Float, default: 0
- field :r_squared, type: Float
- field :correlation_plot_id, type: BSON::ObjectId
- field :confidence_plot_id, type: BSON::ObjectId
-
- def statistics
- confidence_sum = 0
- predicted_values = []
- measured_values = []
- predictions.each do |pred|
- pred[:database_activities].each do |activity|
- if pred[:value]
- predicted_values << pred[:value]
- measured_values << activity
- error = Math.log10(pred[:value])-Math.log10(activity)
- self.rmse += error**2
- #self.weighted_rmse += pred[:confidence]*error**2
- self.mae += error.abs
- #self.weighted_mae += pred[:confidence]*error.abs
- #confidence_sum += pred[:confidence]
- end
- end
- if pred[:database_activities].empty?
- warnings << "No training activities for #{Compound.find(compound_id).smiles} in training dataset #{model.training_dataset_id}."
- $logger.debug "No training activities for #{Compound.find(compound_id).smiles} in training dataset #{model.training_dataset_id}."
- end
- end
- R.assign "measurement", measured_values
- R.assign "prediction", predicted_values
- R.eval "r <- cor(-log(measurement),-log(prediction),use='complete')"
- r = R.eval("r").to_ruby
-
- self.mae = self.mae/predictions.size
- #self.weighted_mae = self.weighted_mae/confidence_sum
- self.rmse = Math.sqrt(self.rmse/predictions.size)
- #self.weighted_rmse = Math.sqrt(self.weighted_rmse/confidence_sum)
- self.r_squared = r**2
- self.finished_at = Time.now
- save
- $logger.debug "R^2 #{r**2}"
- $logger.debug "RMSE #{rmse}"
- $logger.debug "MAE #{mae}"
+ class ClassificationLeaveOneOut < LeaveOneOut
+ include ClassificationStatistics
+ field :accept_values, type: Array
+ field :confusion_matrix, type: Array, default: []
+ field :weighted_confusion_matrix, type: Array, default: []
+ field :accuracy, type: Float
+ field :weighted_accuracy, type: Float
+ field :true_rate, type: Hash, default: {}
+ field :predictivity, type: Hash, default: {}
+ field :confidence_plot_id, type: BSON::ObjectId
end
-
- def correlation_plot
- unless correlation_plot_id
- tmpfile = "/tmp/#{id.to_s}_correlation.svg"
- predicted_values = []
- measured_values = []
- predictions.each do |pred|
- pred[:database_activities].each do |activity|
- if pred[:value]
- predicted_values << pred[:value]
- measured_values << activity
- end
- end
- end
- attributes = Model::Lazar.find(self.model_id).attributes
- attributes.delete_if{|key,_| key.match(/_id|_at/) or ["_id","creator","name"].include? key}
- attributes = attributes.values.collect{|v| v.is_a?(String) ? v.sub(/OpenTox::/,'') : v}.join("\n")
- R.assign "measurement", measured_values
- R.assign "prediction", predicted_values
- R.eval "all = c(-log(measurement),-log(prediction))"
- R.eval "range = c(min(all), max(all))"
- R.eval "image = qplot(-log(prediction),-log(measurement),main='#{self.name}',asp=1,xlim=range, ylim=range)"
- R.eval "image = image + geom_abline(intercept=0, slope=1)"
- R.eval "ggsave(file='#{tmpfile}', plot=image)"
- file = Mongo::Grid::File.new(File.read(tmpfile), :filename => "#{self.id.to_s}_correlation_plot.svg")
- plot_id = $gridfs.insert_one(file)
- update(:correlation_plot_id => plot_id)
- end
- $gridfs.find_one(_id: correlation_plot_id).data
+
+ class RegressionLeaveOneOut < LeaveOneOut
+ include RegressionStatistics
+ field :rmse, type: Float, default: 0
+ field :mae, type: Float, default: 0
+ field :r_squared, type: Float
+ field :within_prediction_interval, type: Integer, default:0
+ field :out_of_prediction_interval, type: Integer, default:0
+ field :correlation_plot_id, type: BSON::ObjectId
end
+
end
end
diff --git a/lib/model.rb b/lib/model.rb
index 8e657b8..38c1915 100644
--- a/lib/model.rb
+++ b/lib/model.rb
@@ -2,7 +2,8 @@ module OpenTox
module Model
- class Model
+ class Lazar
+
include OpenTox
include Mongoid::Document
include Mongoid::Timestamps
@@ -10,64 +11,247 @@ module OpenTox
field :name, type: String
field :creator, type: String, default: __FILE__
- # datasets
+ field :algorithms, type: Hash, default:{}
field :training_dataset_id, type: BSON::ObjectId
- # algorithms
- field :prediction_algorithm, type: String
- # prediction feature
+ field :substance_ids, type: Array, default:[]
field :prediction_feature_id, type: BSON::ObjectId
+ field :dependent_variables, type: Array, default:[]
+ field :descriptor_ids, type:Array, default:[]
+ field :independent_variables, type: Array, default:[]
+ field :fingerprints, type: Array, default:[]
+ field :descriptor_weights, type: Array, default:[]
+ field :descriptor_means, type: Array, default:[]
+ field :descriptor_sds, type: Array, default:[]
+ field :scaled_variables, type: Array, default:[]
+ field :version, type: Hash, default:{}
+
+ def self.create prediction_feature:nil, training_dataset:nil, algorithms:{}
+ bad_request_error "Please provide a prediction_feature and/or a training_dataset." unless prediction_feature or training_dataset
+ prediction_feature = training_dataset.features.first unless prediction_feature
+ # TODO: prediction_feature without training_dataset: use all available data
+
+ # guess model type
+ prediction_feature.numeric? ? model = LazarRegression.new : model = LazarClassification.new
+
+ model.prediction_feature_id = prediction_feature.id
+ model.training_dataset_id = training_dataset.id
+ model.name = "#{prediction_feature.name} (#{training_dataset.name})"
+ # TODO: check if this works for gem version, add gem versioning?
+ dir = File.dirname(__FILE__)
+ commit = `cd #{dir}; git rev-parse HEAD`.chomp
+ branch = `cd #{dir}; git rev-parse --abbrev-ref HEAD`.chomp
+ url = `cd #{dir}; git config --get remote.origin.url`.chomp
+ if branch
+ model.version = {:url => url, :branch => branch, :commit => commit}
+ else
+ model.version = {:warning => "git is not installed"}
+ end
- def training_dataset
- Dataset.find(training_dataset_id)
+ # set defaults
+ substance_classes = training_dataset.substances.collect{|s| s.class.to_s}.uniq
+ bad_request_error "Cannot create models for mixed substance classes '#{substance_classes.join ', '}'." unless substance_classes.size == 1
+
+ if substance_classes.first == "OpenTox::Compound"
+
+ model.algorithms = {
+ :descriptors => {
+ :method => "fingerprint",
+ :type => "MP2D",
+ },
+ :similarity => {
+ :method => "Algorithm::Similarity.tanimoto",
+ :min => 0.1
+ },
+ :feature_selection => nil
+ }
+
+ if model.class == LazarClassification
+ model.algorithms[:prediction] = {
+ :method => "Algorithm::Classification.weighted_majority_vote",
+ }
+ elsif model.class == LazarRegression
+ model.algorithms[:prediction] = {
+ :method => "Algorithm::Caret.pls",
+ }
+ end
+
+ elsif substance_classes.first == "OpenTox::Nanoparticle"
+ model.algorithms = {
+ :descriptors => {
+ :method => "properties",
+ :categories => ["P-CHEM"],
+ },
+ :similarity => {
+ :method => "Algorithm::Similarity.weighted_cosine",
+ :min => 0.5
+ },
+ :prediction => {
+ :method => "Algorithm::Caret.rf",
+ },
+ :feature_selection => {
+ :method => "Algorithm::FeatureSelection.correlation_filter",
+ },
+ }
+ else
+ bad_request_error "Cannot create models for #{substance_classes.first}."
+ end
+
+ # overwrite defaults with explicit parameters
+ algorithms.each do |type,parameters|
+ if parameters and parameters.is_a? Hash
+ parameters.each do |p,v|
+ model.algorithms[type] ||= {}
+ model.algorithms[type][p] = v
+ model.algorithms[:descriptors].delete :categories if type == :descriptors and p == :type
+ end
+ else
+ model.algorithms[type] = parameters
+ end
+ end if algorithms
+
+ # parse dependent_variables from training dataset
+ training_dataset.substances.each do |substance|
+ values = training_dataset.values(substance,model.prediction_feature_id)
+ values.each do |v|
+ model.substance_ids << substance.id.to_s
+ model.dependent_variables << v
+ end if values
+ end
+
+ descriptor_method = model.algorithms[:descriptors][:method]
+ case descriptor_method
+ # parse fingerprints
+ when "fingerprint"
+ type = model.algorithms[:descriptors][:type]
+ model.substances.each_with_index do |s,i|
+ model.fingerprints[i] ||= []
+ model.fingerprints[i] += s.fingerprint(type)
+ model.fingerprints[i].uniq!
+ end
+ model.descriptor_ids = model.fingerprints.flatten.uniq
+ model.descriptor_ids.each do |d|
+ # resulting model may break BSON size limit (e.g. f Kazius dataset)
+ model.independent_variables << model.substance_ids.collect_with_index{|s,i| model.fingerprints[i].include? d} if model.algorithms[:prediction][:method].match /Caret/
+ end
+ # calculate physchem properties
+ when "calculate_properties"
+ features = model.algorithms[:descriptors][:features]
+ model.descriptor_ids = features.collect{|f| f.id.to_s}
+ model.algorithms[:descriptors].delete(:features)
+ model.algorithms[:descriptors].delete(:type)
+ model.substances.each_with_index do |s,i|
+ props = s.calculate_properties(features)
+ props.each_with_index do |v,j|
+ model.independent_variables[j] ||= []
+ model.independent_variables[j][i] = v
+ end if props and !props.empty?
+ end
+ # parse independent_variables
+ when "properties"
+ categories = model.algorithms[:descriptors][:categories]
+ feature_ids = []
+ categories.each do |category|
+ Feature.where(category:category).each{|f| feature_ids << f.id.to_s}
+ end
+ properties = model.substances.collect { |s| s.properties }
+ property_ids = properties.collect{|p| p.keys}.flatten.uniq
+ model.descriptor_ids = feature_ids & property_ids
+ model.independent_variables = model.descriptor_ids.collect{|i| properties.collect{|p| p[i] ? p[i].median : nil}}
+ else
+ bad_request_error "Descriptor method '#{descriptor_method}' not implemented."
+ end
+
+ if model.algorithms[:feature_selection] and model.algorithms[:feature_selection][:method]
+ model = Algorithm.run model.algorithms[:feature_selection][:method], model
+ end
+
+ # scale independent_variables
+ unless model.fingerprints?
+ model.independent_variables.each_with_index do |var,i|
+ model.descriptor_means[i] = var.mean
+ model.descriptor_sds[i] = var.standard_deviation
+ model.scaled_variables << var.collect{|v| v ? (v-model.descriptor_means[i])/model.descriptor_sds[i] : nil}
+ end
+ end
+ model.save
+ model
end
- end
- class Lazar < Model
-
- # algorithms
- field :neighbor_algorithm, type: String
- field :neighbor_algorithm_parameters, type: Hash, default: {}
-
- # Create a lazar model from a training_dataset and a feature_dataset
- # @param [OpenTox::Dataset] training_dataset
- # @return [OpenTox::Model::Lazar] Regression or classification model
- def initialize training_dataset, params={}
-
- super params
-
- # TODO document convention
- prediction_feature = training_dataset.features.first
- # set defaults for empty parameters
- self.prediction_feature_id ||= prediction_feature.id
- self.training_dataset_id ||= training_dataset.id
- self.name ||= "#{training_dataset.name} #{prediction_feature.name}"
- self.neighbor_algorithm_parameters ||= {}
- self.neighbor_algorithm_parameters[:training_dataset_id] = training_dataset.id
- save
- self
- end
-
- def predict_compound compound
- prediction_feature = Feature.find prediction_feature_id
- neighbors = compound.send(neighbor_algorithm, neighbor_algorithm_parameters)
- # remove neighbors without prediction_feature
- # check for database activities (neighbors may include query compound)
- database_activities = nil
+ def predict_substance substance
+
+ case algorithms[:similarity][:method]
+ when /tanimoto/ # binary features
+ similarity_descriptors = substance.fingerprint algorithms[:descriptors][:type]
+ # TODO this excludes descriptors only present in the query substance
+ # use for applicability domain?
+ query_descriptors = descriptor_ids.collect{|id| similarity_descriptors.include? id}
+ when /euclid|cosine/ # quantitative features
+ if algorithms[:descriptors][:method] == "calculate_properties" # calculate descriptors
+ features = descriptor_ids.collect{|id| Feature.find(id)}
+ query_descriptors = substance.calculate_properties(features)
+ similarity_descriptors = query_descriptors.collect_with_index{|v,i| (v-descriptor_means[i])/descriptor_sds[i]}
+ else
+ similarity_descriptors = []
+ query_descriptors = []
+ descriptor_ids.each_with_index do |id,i|
+ prop = substance.properties[id]
+ prop = prop.median if prop.is_a? Array # measured
+ if prop
+ similarity_descriptors[i] = (prop-descriptor_means[i])/descriptor_sds[i]
+ query_descriptors[i] = prop
+ end
+ end
+ end
+ else
+ bad_request_error "Unknown descriptor type '#{descriptors}' for similarity method '#{similarity[:method]}'."
+ end
+
prediction = {}
- if neighbors.collect{|n| n["_id"]}.include? compound.id
+ neighbor_ids = []
+ neighbor_similarities = []
+ neighbor_dependent_variables = []
+ neighbor_independent_variables = []
- database_activities = neighbors.select{|n| n["_id"] == compound.id}.first["features"][prediction_feature.id.to_s].uniq
- prediction[:database_activities] = database_activities
- prediction[:warning] = "#{database_activities.size} compounds have been removed from neighbors, because they have the same structure as the query compound."
- neighbors.delete_if{|n| n["_id"] == compound.id}
+ prediction = {}
+ # find neighbors
+ substance_ids.each_with_index do |s,i|
+ # handle query substance
+ if substance.id.to_s == s
+ prediction[:measurements] ||= []
+ prediction[:measurements] << dependent_variables[i]
+ prediction[:warning] = "Substance '#{substance.name}, id:#{substance.id}' has been excluded from neighbors, because it is identical with the query substance."
+ else
+ if fingerprints?
+ neighbor_descriptors = fingerprints[i]
+ else
+ next if substance.is_a? Nanoparticle and substance.core != Nanoparticle.find(s).core # necessary for nanoparticle properties predictions
+ neighbor_descriptors = scaled_variables.collect{|v| v[i]}
+ end
+ sim = Algorithm.run algorithms[:similarity][:method], [similarity_descriptors, neighbor_descriptors, descriptor_weights]
+ if sim >= algorithms[:similarity][:min]
+ neighbor_ids << s
+ neighbor_similarities << sim
+ neighbor_dependent_variables << dependent_variables[i]
+ independent_variables.each_with_index do |c,j|
+ neighbor_independent_variables[j] ||= []
+ neighbor_independent_variables[j] << independent_variables[j][i]
+ end
+ end
+ end
end
- neighbors.delete_if{|n| n['features'].empty? or n['features'][prediction_feature.id.to_s] == [nil] }
- if neighbors.empty?
- prediction.merge!({:value => nil,:confidence => nil,:warning => "Could not find similar compounds with experimental data in the training dataset.",:neighbors => []})
+
+ measurements = nil
+
+ if neighbor_similarities.empty?
+ prediction.merge!({:value => nil,:warning => "Could not find similar substances with experimental data in the training dataset.",:neighbors => []})
+ elsif neighbor_similarities.size == 1
+ prediction.merge!({:value => dependent_variables.first, :probabilities => nil, :warning => "Only one similar compound in the training set. Predicting its experimental value.", :neighbors => [{:id => neighbor_ids.first, :similarity => neighbor_similarities.first}]})
else
- prediction.merge!(Algorithm.run(prediction_algorithm, compound, {:neighbors => neighbors,:training_dataset_id=> training_dataset_id,:prediction_feature_id => prediction_feature.id}))
- prediction[:neighbors] = neighbors
- prediction[:neighbors] ||= []
+ query_descriptors.collect!{|d| d ? 1 : 0} if algorithms[:feature_selection] and algorithms[:descriptors][:method] == "fingerprint"
+ # call prediction algorithm
+ result = Algorithm.run algorithms[:prediction][:method], dependent_variables:neighbor_dependent_variables,independent_variables:neighbor_independent_variables ,weights:neighbor_similarities, query_variables:query_descriptors
+ prediction.merge! result
+ prediction[:neighbors] = neighbor_ids.collect_with_index{|id,i| {:id => id, :measurement => neighbor_dependent_variables[i], :similarity => neighbor_similarities[i]}}
end
prediction
end
@@ -77,103 +261,81 @@ module OpenTox
training_dataset = Dataset.find training_dataset_id
# parse data
- compounds = []
- case object.class.to_s
- when "OpenTox::Compound"
- compounds = [object]
- when "Array"
- compounds = object
- when "OpenTox::Dataset"
- compounds = object.compounds
+ substances = []
+ if object.is_a? Substance
+ substances = [object]
+ elsif object.is_a? Array
+ substances = object
+ elsif object.is_a? Dataset
+ substances = object.substances
else
- bad_request_error "Please provide a OpenTox::Compound an Array of OpenTox::Compounds or an OpenTox::Dataset as parameter."
+ bad_request_error "Please provide a OpenTox::Compound an Array of OpenTox::Substances or an OpenTox::Dataset as parameter."
end
# make predictions
- predictions = []
- predictions = compounds.collect{|c| predict_compound c}
+ predictions = {}
+ substances.each do |c|
+ predictions[c.id.to_s] = predict_substance c
+ predictions[c.id.to_s][:prediction_feature_id] = prediction_feature_id
+ end
# serialize result
- case object.class.to_s
- when "OpenTox::Compound"
- prediction = predictions.first
+ if object.is_a? Substance
+ prediction = predictions[substances.first.id.to_s]
prediction[:neighbors].sort!{|a,b| b[1] <=> a[1]} # sort according to similarity
return prediction
- when "Array"
+ elsif object.is_a? Array
return predictions
- when "OpenTox::Dataset"
+ elsif object.is_a? Dataset
# prepare prediction dataset
measurement_feature = Feature.find prediction_feature_id
- prediction_feature = OpenTox::NumericFeature.find_or_create_by( "name" => measurement_feature.name + " (Prediction)" )
- prediction_dataset = LazarPrediction.new(
+ prediction_feature = NumericFeature.find_or_create_by( "name" => measurement_feature.name + " (Prediction)" )
+ prediction_dataset = LazarPrediction.create(
:name => "Lazar prediction for #{prediction_feature.name}",
:creator => __FILE__,
- :prediction_feature_id => prediction_feature.id
-
+ :prediction_feature_id => prediction_feature.id,
+ :predictions => predictions
)
- confidence_feature = OpenTox::NumericFeature.find_or_create_by( "name" => "Model RMSE" )
- warning_feature = OpenTox::NominalFeature.find_or_create_by("name" => "Warnings")
- prediction_dataset.features = [ prediction_feature, confidence_feature, measurement_feature, warning_feature ]
- prediction_dataset.compounds = compounds
- prediction_dataset.data_entries = predictions.collect{|p| [p[:value], p[:rmse] , p[:dataset_activities].to_s, p[:warning]]}
- prediction_dataset.save
return prediction_dataset
end
end
-
- def training_activities
- i = training_dataset.feature_ids.index prediction_feature_id
- training_dataset.data_entries.collect{|de| de[i]}
+
+ def training_dataset
+ Dataset.find(training_dataset_id)
+ end
+
+ def prediction_feature
+ Feature.find(prediction_feature_id)
+ end
+
+ def descriptors
+ descriptor_ids.collect{|id| Feature.find(id)}
+ end
+
+ def substances
+ substance_ids.collect{|id| Substance.find(id)}
+ end
+
+ def fingerprints?
+ algorithms[:descriptors][:method] == "fingerprint" ? true : false
end
end
class LazarClassification < Lazar
-
- def self.create training_dataset, params={}
- model = self.new training_dataset, params
- model.prediction_algorithm = "OpenTox::Algorithm::Classification.weighted_majority_vote" unless model.prediction_algorithm
- model.neighbor_algorithm ||= "fingerprint_neighbors"
- model.neighbor_algorithm_parameters ||= {}
- {
- :type => "MP2D",
- :training_dataset_id => training_dataset.id,
- :min_sim => 0.1
- }.each do |key,value|
- model.neighbor_algorithm_parameters[key] ||= value
- end
- model.save
- model
- end
end
class LazarRegression < Lazar
-
- def self.create training_dataset, params={}
- model = self.new training_dataset, params
- model.neighbor_algorithm ||= "fingerprint_neighbors"
- model.prediction_algorithm ||= "OpenTox::Algorithm::Regression.local_fingerprint_regression"
- model.neighbor_algorithm_parameters ||= {}
- {
- :type => "MP2D",
- :training_dataset_id => training_dataset.id,
- :min_sim => 0.1
- }.each do |key,value|
- model.neighbor_algorithm_parameters[key] ||= value
- end
- model.save
- model
- end
end
- class Prediction
+ class Validation
+
include OpenTox
include Mongoid::Document
include Mongoid::Timestamps
- # TODO field Validations
field :endpoint, type: String
field :species, type: String
field :source, type: String
@@ -182,7 +344,7 @@ module OpenTox
field :repeated_crossvalidation_id, type: BSON::ObjectId
def predict object
- Lazar.find(model_id).predict object
+ model.predict object
end
def training_dataset
@@ -193,8 +355,17 @@ module OpenTox
Lazar.find model_id
end
+ def algorithms
+ model.algorithms
+ end
+
+ def prediction_feature
+ model.prediction_feature
+ end
+
def repeated_crossvalidation
- RepeatedCrossValidation.find repeated_crossvalidation_id
+ # full class name required
+ OpenTox::Validation::RepeatedCrossValidation.find repeated_crossvalidation_id
end
def crossvalidations
@@ -202,29 +373,51 @@ module OpenTox
end
def regression?
- training_dataset.features.first.numeric?
+ model.is_a? LazarRegression
end
def classification?
- training_dataset.features.first.nominal?
+ model.is_a? LazarClassification
end
def self.from_csv_file file
metadata_file = file.sub(/csv$/,"json")
bad_request_error "No metadata file #{metadata_file}" unless File.exist? metadata_file
- prediction_model = self.new JSON.parse(File.read(metadata_file))
+ model_validation = self.new JSON.parse(File.read(metadata_file))
training_dataset = Dataset.from_csv_file file
- model = nil
- if training_dataset.features.first.nominal?
- model = LazarClassification.create training_dataset
- elsif training_dataset.features.first.numeric?
- model = LazarRegression.create training_dataset
+ model = Lazar.create training_dataset: training_dataset
+ model_validation[:model_id] = model.id
+ # full class name required
+ model_validation[:repeated_crossvalidation_id] = OpenTox::Validation::RepeatedCrossValidation.create(model).id
+ model_validation.save
+ model_validation
+ end
+
+ def self.from_enanomapper training_dataset: nil, prediction_feature:nil, algorithms: nil
+
+ # find/import training_dataset
+ training_dataset ||= Dataset.where(:name => "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles").first
+ unless training_dataset # try to import from json dump
+ Import::Enanomapper.import
+ training_dataset = Dataset.where(name: "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles").first
+ bad_request_error "Cannot import 'Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles' dataset" unless training_dataset
end
- prediction_model[:model_id] = model.id
- prediction_model[:repeated_crossvalidation_id] = RepeatedCrossValidation.create(model).id
- prediction_model.save
- prediction_model
+ prediction_feature ||= Feature.where(name: "log2(Net cell association)", category: "TOX").first
+
+ model_validation = self.new(
+ :endpoint => prediction_feature.name,
+ :source => prediction_feature.source,
+ :species => "A549 human lung epithelial carcinoma cells",
+ :unit => prediction_feature.unit
+ )
+ model = LazarRegression.create prediction_feature: prediction_feature, training_dataset: training_dataset, algorithms: algorithms
+ model_validation[:model_id] = model.id
+ repeated_cv = Validation::RepeatedCrossValidation.create model
+ model_validation[:repeated_crossvalidation_id] = repeated_cv.id
+ model_validation.save
+ model_validation
end
+
end
end
diff --git a/lib/nanoparticle.rb b/lib/nanoparticle.rb
new file mode 100644
index 0000000..02d9a89
--- /dev/null
+++ b/lib/nanoparticle.rb
@@ -0,0 +1,92 @@
+module OpenTox
+
+ class Nanoparticle < Substance
+ include OpenTox
+
+ field :core_id, type: String, default: nil
+ field :coating_ids, type: Array, default: []
+
+ def core
+ Compound.find core_id
+ end
+
+ def coating
+ coating_ids.collect{|i| Compound.find i }
+ end
+
+ def fingerprint type=DEFAULT_FINGERPRINT
+ core_fp = core.fingerprint type
+ coating_fp = coating.collect{|c| c.fingerprint type}.flatten.uniq.compact
+ (core_fp.empty? or coating_fp.empty?) ? [] : (core_fp+coating_fp).uniq.compact
+ end
+
+ def calculate_properties descriptors=PhysChem::OPENBABEL
+ if core.smiles and !coating.collect{|c| c.smiles}.compact.empty?
+ core_prop = core.calculate_properties descriptors
+ coating_prop = coating.collect{|c| c.calculate_properties descriptors if c.smiles}
+ descriptors.collect_with_index{|d,i| [core_prop[i],coating_prop.collect{|c| c[i] if c}]}
+ end
+ end
+
+ def add_feature feature, value, dataset
+ unless feature.name == "ATOMIC COMPOSITION" or feature.name == "FUNCTIONAL GROUP" # redundand
+ case feature.category
+ when "P-CHEM"
+ properties[feature.id.to_s] ||= []
+ properties[feature.id.to_s] << value
+ properties[feature.id.to_s].uniq!
+ when "Proteomics"
+ properties[feature.id.to_s] ||= []
+ properties[feature.id.to_s] << value
+ properties[feature.id.to_s].uniq!
+ when "TOX"
+ dataset.add self, feature, value
+ else
+ warn "Unknown feature type '#{feature.category}'. Value '#{value}' not inserted."
+ end
+ dataset_ids << dataset.id
+ dataset_ids.uniq!
+ end
+ end
+
+ def parse_ambit_value feature, v, dataset
+ # TODO add study id to warnings
+ v.delete "unit"
+ # TODO: ppm instead of weights
+ if v.keys == ["textValue"]
+ add_feature feature, v["textValue"], dataset
+ elsif v.keys == ["loValue"]
+ add_feature feature, v["loValue"], dataset
+ elsif v.keys.size == 2 and v["errorValue"]
+ add_feature feature, v["loValue"], dataset
+ #warn "Ignoring errorValue '#{v["errorValue"]}' for '#{feature.name}'."
+ elsif v.keys.size == 2 and v["loQualifier"] == "mean"
+ add_feature feature, v["loValue"], dataset
+ #warn "'#{feature.name}' is a mean value. Original data is not available."
+ elsif v.keys.size == 2 and v["loQualifier"] #== ">="
+ #warn "Only min value available for '#{feature.name}', entry ignored"
+ elsif v.keys.size == 2 and v["upQualifier"] #== ">="
+ #warn "Only max value available for '#{feature.name}', entry ignored"
+ elsif v.keys.size == 3 and v["loValue"] and v["loQualifier"].nil? and v["upQualifier"].nil?
+ add_feature feature, v["loValue"], dataset
+ #warn "loQualifier and upQualifier are empty."
+ elsif v.keys.size == 3 and v["loValue"] and v["loQualifier"] == "" and v["upQualifier"] == ""
+ add_feature feature, v["loValue"], dataset
+ #warn "loQualifier and upQualifier are empty."
+ elsif v.keys.size == 4 and v["loValue"] and v["loQualifier"].nil? and v["upQualifier"].nil?
+ add_feature feature, v["loValue"], dataset
+ #warn "loQualifier and upQualifier are empty."
+ elsif v.size == 4 and v["loQualifier"] and v["upQualifier"] and v["loValue"] and v["upValue"]
+ #add_feature feature, [v["loValue"],v["upValue"]].mean, dataset
+ #warn "Using mean value of range #{v["loValue"]} - #{v["upValue"]} for '#{feature.name}'. Original data is not available."
+ elsif v.size == 4 and v["loQualifier"] == "mean" and v["errorValue"]
+ #warn "'#{feature.name}' is a mean value. Original data is not available. Ignoring errorValue '#{v["errorValue"]}' for '#{feature.name}'."
+ add_feature feature, v["loValue"], dataset
+ elsif v == {} # do nothing
+ else
+ warn "Cannot parse Ambit eNanoMapper value '#{v}' for feature '#{feature.name}'."
+ end
+ end
+
+ end
+end
diff --git a/lib/opentox.rb b/lib/opentox.rb
index 186c87a..5c300cf 100644
--- a/lib/opentox.rb
+++ b/lib/opentox.rb
@@ -1,8 +1,6 @@
module OpenTox
- # Ruby interface
-
- # create default OpenTox classes (defined in opentox-client.rb)
+ # create default OpenTox classes
# provides Mongoid's query and persistence methods
# http://mongoid.org/en/mongoid/docs/persistence.html
# http://mongoid.org/en/mongoid/docs/querying.html
@@ -13,10 +11,15 @@ module OpenTox
include Mongoid::Timestamps
store_in collection: klass.downcase.pluralize
field :name, type: String
+ field :source, type: String
field :warnings, type: Array, default: []
+
+ def warn warning
+ $logger.warn warning
+ warnings << warning
+ end
end
OpenTox.const_set klass,c
end
end
-
diff --git a/lib/overwrite.rb b/lib/overwrite.rb
index cef5758..31d30c9 100644
--- a/lib/overwrite.rb
+++ b/lib/overwrite.rb
@@ -28,6 +28,11 @@ class Float
def signif(n)
Float("%.#{n}g" % self)
end
+
+ # converts -10 logarithmized values back
+ def delog10
+ 10**(-1*self)
+ end
end
module Enumerable
@@ -101,19 +106,35 @@ class Array
end
def mean
- self.inject{ |sum, el| sum + el }.to_f / self.size
+ self.compact.inject{ |sum, el| sum + el }.to_f / self.compact.size
end
def sample_variance
m = self.mean
- sum = self.inject(0){|accum, i| accum +(i-m)**2 }
- sum/(self.length - 1).to_f
+ sum = self.compact.inject(0){|accum, i| accum +(i-m)**2 }
+ sum/(self.compact.length - 1).to_f
end
def standard_deviation
Math.sqrt(self.sample_variance)
end
+ def for_R
+ if self.first.is_a?(String)
+ #"\"#{self.collect{|v| v.sub('[','').sub(']','')}.join(" ")}\"" # quote and remove square brackets
+ "NA"
+ else
+ self.median
+ end
+ end
+
+ def collect_with_index
+ result = []
+ self.each_with_index do |elt, idx|
+ result << yield(elt, idx)
+ end
+ result
+ end
end
module URI
diff --git a/lib/physchem.rb b/lib/physchem.rb
index f7b880f..327acd8 100644
--- a/lib/physchem.rb
+++ b/lib/physchem.rb
@@ -14,7 +14,7 @@ module OpenTox
JMOL_JAR = File.join(JAVA_DIR,"Jmol.jar")
obexclude = ["cansmi","cansmiNS","formula","InChI","InChIKey","s","smarts","title","L5"]
- OBDESCRIPTORS = Hash[OpenBabel::OBDescriptor.list_as_string("descriptors").split("\n").collect do |d|
+ OPENBABEL = 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]}]
@@ -25,24 +25,24 @@ module OpenTox
prefix="Cdk."+d[:java_class].split('.').last.sub(/Descriptor/,'')
d[:names].each { |name| cdkdescriptors[prefix+"."+name] = d[:description] }
end
- CDKDESCRIPTORS = cdkdescriptors
+ CDK = cdkdescriptors
# 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|
+ JOELIB = 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./,'')
["Joelib."+name, "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details."] unless joelibexclude.include? name
end.compact.sort{|a,b| a[0] <=> b[0]}]
- DESCRIPTORS = OBDESCRIPTORS.merge(CDKDESCRIPTORS.merge(JOELIBDESCRIPTORS))
+ DESCRIPTORS = OPENBABEL.merge(CDK.merge(JOELIB))
require_relative "unique_descriptors.rb"
def self.descriptors desc=DESCRIPTORS
desc.collect do |name,description|
lib,desc = name.split('.',2)
- self.find_or_create_by(:name => name, :library => lib, :descriptor => desc, :description => description, :measured => false, :calculated => true, :numeric => true, :nominal => false)
+ self.find_or_create_by(:name => name, :library => lib, :descriptor => desc, :description => description, :measured => false, :calculated => true)
end
end
@@ -54,26 +54,26 @@ module OpenTox
CDK_DESCRIPTIONS.select{|d| desc == d[:java_class].split('.').last.sub('Descriptor','') }.first[:names].each do |n|
dname = "#{name}.#{n}"
description = DESCRIPTORS[dname]
- udesc << self.find_or_create_by(:name => dname, :library => lib, :descriptor => desc, :description => description, :measured => false, :calculated => true, :numeric => true, :nominal => false)
+ udesc << self.find_or_create_by(:name => dname, :library => lib, :descriptor => desc, :description => description, :measured => false, :calculated => true)
end
else
description = DESCRIPTORS[name]
- udesc << self.find_or_create_by(:name => name, :library => lib, :descriptor => desc, :description => description, :measured => false, :calculated => true, :numeric => true, :nominal => false)
+ udesc << self.find_or_create_by(:name => name, :library => lib, :descriptor => desc, :description => description, :measured => false, :calculated => true)
end
end
udesc
end
def self.openbabel_descriptors
- descriptors OBDESCRIPTORS
+ descriptors OPENBABEL
end
def self.cdk_descriptors
- descriptors CDKDESCRIPTORS
+ descriptors CDK
end
def self.joelib_descriptors
- descriptors JOELIBDESCRIPTORS
+ descriptors JOELIB
end
def calculate compound
@@ -131,3 +131,4 @@ module OpenTox
end
end
+OpenTox::PhysChem.descriptors # load descriptor features
diff --git a/lib/regression.rb b/lib/regression.rb
index 5021fb3..3890987 100644
--- a/lib/regression.rb
+++ b/lib/regression.rb
@@ -3,148 +3,18 @@ module OpenTox
class Regression
- def self.local_weighted_average compound, params
+ def self.weighted_average dependent_variables:, independent_variables:nil, weights:, query_variables:nil
+ # TODO: prediction_interval
weighted_sum = 0.0
sim_sum = 0.0
- neighbors = params[:neighbors]
- neighbors.each do |row|
- sim = row["tanimoto"]
- if row["features"][params[:prediction_feature_id].to_s]
- row["features"][params[:prediction_feature_id].to_s].each do |act|
- weighted_sum += sim*Math.log10(act)
- sim_sum += sim
- end
- end
- end
- sim_sum == 0 ? prediction = nil : prediction = 10**(weighted_sum/sim_sum)
+ dependent_variables.each_with_index do |v,i|
+ weighted_sum += weights[i]*dependent_variables[i]
+ sim_sum += weights[i]
+ end if dependent_variables
+ sim_sum == 0 ? prediction = nil : prediction = weighted_sum/sim_sum
{:value => prediction}
end
- # TODO explicit neighbors, also for physchem
- def self.local_fingerprint_regression compound, params, method='pls'#, method_params="sigma=0.05"
- neighbors = params[:neighbors]
- return {:value => nil, :confidence => nil, :warning => "No similar compounds in the training data"} unless neighbors.size > 0
- activities = []
- fingerprints = {}
- weights = []
- fingerprint_ids = neighbors.collect{|row| Compound.find(row["_id"]).fingerprint}.flatten.uniq.sort
-
- neighbors.each_with_index do |row,i|
- neighbor = Compound.find row["_id"]
- fingerprint = neighbor.fingerprint
- if row["features"][params[:prediction_feature_id].to_s]
- row["features"][params[:prediction_feature_id].to_s].each do |act|
- activities << Math.log10(act)
- weights << row["tanimoto"]
- fingerprint_ids.each_with_index do |id,j|
- fingerprints[id] ||= []
- fingerprints[id] << fingerprint.include?(id)
- end
- end
- end
- end
-
- variables = []
- data_frame = [activities]
- fingerprints.each do |k,v|
- unless v.uniq.size == 1
- data_frame << v.collect{|m| m ? "T" : "F"}
- variables << k
- end
- end
-
- if variables.empty?
- result = local_weighted_average(compound, params)
- result[:warning] = "No variables for regression model. Using weighted average of similar compounds."
- return result
-
- else
- compound_features = variables.collect{|f| compound.fingerprint.include?(f) ? "T" : "F"}
- prediction = r_model_prediction method, data_frame, variables, weights, compound_features
- if prediction.nil? or prediction[:value].nil?
- prediction = local_weighted_average(compound, params)
- prediction[:warning] = "Could not create local PLS model. Using weighted average of similar compounds."
- return prediction
- else
- prediction[:prediction_interval] = [10**(prediction[:value]-1.96*prediction[:rmse]), 10**(prediction[:value]+1.96*prediction[:rmse])]
- prediction[:value] = 10**prediction[:value]
- prediction[:rmse] = 10**prediction[:rmse]
- prediction
- end
- end
-
- end
-
- def self.local_physchem_regression compound, params, method="plsr"#, method_params="ncomp = 4"
-
- neighbors = params[:neighbors]
- return {:value => nil, :confidence => nil, :warning => "No similar compounds in the training data"} unless neighbors.size > 0
- return {:value => neighbors.first["features"][params[:prediction_feature_id]], :confidence => nil, :warning => "Only one similar compound in the training set"} unless neighbors.size > 1
-
- activities = []
- weights = []
- physchem = {}
-
- neighbors.each_with_index do |row,i|
- neighbor = Compound.find row["_id"]
- if row["features"][params[:prediction_feature_id].to_s]
- row["features"][params[:prediction_feature_id].to_s].each do |act|
- activities << Math.log10(act)
- weights << row["tanimoto"] # TODO cosine ?
- neighbor.physchem.each do |pid,v| # insert physchem only if there is an activity
- physchem[pid] ||= []
- physchem[pid] << v
- end
- end
- end
- end
-
- # remove properties with a single value
- physchem.each do |pid,v|
- physchem.delete(pid) if v.uniq.size <= 1
- end
-
- if physchem.empty?
- result = local_weighted_average(compound, params)
- result[:warning] = "No variables for regression model. Using weighted average of similar compounds."
- return result
-
- else
- data_frame = [activities] + physchem.keys.collect { |pid| physchem[pid] }
- prediction = r_model_prediction method, data_frame, physchem.keys, weights, physchem.keys.collect{|pid| compound.physchem[pid]}
- if prediction.nil?
- prediction = local_weighted_average(compound, params)
- prediction[:warning] = "Could not create local PLS model. Using weighted average of similar compounds."
- return prediction
- else
- prediction[:value] = 10**prediction[:value]
- prediction
- end
- end
-
- end
-
- def self.r_model_prediction method, training_data, training_features, training_weights, query_feature_values
- R.assign "weights", training_weights
- r_data_frame = "data.frame(#{training_data.collect{|r| "c(#{r.join(',')})"}.join(', ')})"
- R.eval "data <- #{r_data_frame}"
- R.assign "features", training_features
- R.eval "names(data) <- append(c('activities'),features)" #
- begin
- R.eval "model <- train(activities ~ ., data = data, method = '#{method}')"
- rescue
- return nil
- end
- R.eval "fingerprint <- data.frame(rbind(c(#{query_feature_values.join ','})))"
- R.eval "names(fingerprint) <- features"
- R.eval "prediction <- predict(model,fingerprint)"
- {
- :value => R.eval("prediction").to_f,
- :rmse => R.eval("getTrainPerf(model)$TrainRMSE").to_f,
- :r_squared => R.eval("getTrainPerf(model)$TrainRsquared").to_f,
- }
- end
-
end
end
end
diff --git a/lib/rest-client-wrapper.rb b/lib/rest-client-wrapper.rb
index 9321a75..2073be2 100644
--- a/lib/rest-client-wrapper.rb
+++ b/lib/rest-client-wrapper.rb
@@ -55,14 +55,8 @@ module OpenTox
if [301, 302, 307].include? response.code and request.method == :get
response.follow_redirection(request, result)
elsif response.code >= 400 and !URI.task?(uri)
- #TODO add parameters to error-report
- #parameters = request.args
- #parameters[:headers][:subjectid] = "REMOVED" if parameters[:headers] and parameters[:headers][:subjectid]
- #parameters[:url] = parameters[:url].gsub(/(http|https|)\:\/\/[a-zA-Z0-9\-]+\:[a-zA-Z0-9]+\@/, "REMOVED@") if parameters[:url]
- #message += "\nREST parameters:\n#{parameters.inspect}"
error = known_errors.collect{|e| e if e[:code] == response.code}.compact.first
begin # errors are returned as error reports in json, try to parse
- # TODO: may be the reason for failure of task.rb -n test_11_wait_for_error_task
content = JSON.parse(response)
msg = content["message"].to_s
cause = content["errorCause"].to_s
diff --git a/lib/similarity.rb b/lib/similarity.rb
new file mode 100644
index 0000000..0901936
--- /dev/null
+++ b/lib/similarity.rb
@@ -0,0 +1,65 @@
+module OpenTox
+ module Algorithm
+
+ class Vector
+ def self.dot_product(a, b)
+ products = a.zip(b).map{|a, b| a * b}
+ products.inject(0) {|s,p| s + p}
+ end
+
+ def self.magnitude(point)
+ squares = point.map{|x| x ** 2}
+ Math.sqrt(squares.inject(0) {|s, c| s + c})
+ end
+ end
+
+ class Similarity
+
+ def self.tanimoto fingerprints
+ ( fingerprints[0] & fingerprints[1]).size/(fingerprints[0]|fingerprints[1]).size.to_f
+ end
+
+ #def self.weighted_tanimoto fingerprints
+ #( fingerprints[0] & fingerprints[1]).size/(fingerprints[0]|fingerprints[1]).size.to_f
+ #end
+
+ def self.euclid scaled_properties
+ sq = scaled_properties[0].zip(scaled_properties[1]).map{|a,b| (a - b) ** 2}
+ Math.sqrt(sq.inject(0) {|s,c| s + c})
+ end
+
+ # http://stackoverflow.com/questions/1838806/euclidean-distance-vs-pearson-correlation-vs-cosine-similarity
+ def self.cosine scaled_properties
+ scaled_properties = remove_nils scaled_properties
+ Algorithm::Vector.dot_product(scaled_properties[0], scaled_properties[1]) / (Algorithm::Vector.magnitude(scaled_properties[0]) * Algorithm::Vector.magnitude(scaled_properties[1]))
+ end
+
+ def self.weighted_cosine scaled_properties # [a,b,weights]
+ a,b,w = remove_nils scaled_properties
+ return cosine(scaled_properties) if w.uniq.size == 1
+ dot_product = 0
+ magnitude_a = 0
+ magnitude_b = 0
+ (0..a.size-1).each do |i|
+ dot_product += w[i].abs*a[i]*b[i]
+ magnitude_a += w[i].abs*a[i]**2
+ magnitude_b += w[i].abs*b[i]**2
+ end
+ dot_product/(Math.sqrt(magnitude_a)*Math.sqrt(magnitude_b))
+ end
+
+ def self.remove_nils scaled_properties
+ a =[]; b = []; w = []
+ (0..scaled_properties.first.size-1).each do |i|
+ if scaled_properties[0][i] and scaled_properties[1][i] and !scaled_properties[0][i].nan? and !scaled_properties[1][i].nan?
+ a << scaled_properties[0][i]
+ b << scaled_properties[1][i]
+ w << scaled_properties[2][i]
+ end
+ end
+ [a,b,w]
+ end
+
+ end
+ end
+end
diff --git a/lib/substance.rb b/lib/substance.rb
new file mode 100644
index 0000000..31c465e
--- /dev/null
+++ b/lib/substance.rb
@@ -0,0 +1,8 @@
+module OpenTox
+
+ class Substance
+ field :properties, type: Hash, default: {}
+ field :dataset_ids, type: Array, default: []
+ end
+
+end
diff --git a/lib/train-test-validation.rb b/lib/train-test-validation.rb
new file mode 100644
index 0000000..71abad2
--- /dev/null
+++ b/lib/train-test-validation.rb
@@ -0,0 +1,69 @@
+module OpenTox
+
+ module Validation
+
+ class TrainTest < Validation
+
+ field :training_dataset_id, type: BSON::ObjectId
+ field :test_dataset_id, type: BSON::ObjectId
+
+ def self.create model, training_set, test_set
+
+ validation_model = model.class.create prediction_feature: model.prediction_feature, training_dataset: training_set, algorithms: model.algorithms
+ validation_model.save
+ predictions = validation_model.predict test_set.substances
+ nr_unpredicted = 0
+ predictions.each do |cid,prediction|
+ if prediction[:value]
+ prediction[:measurements] = test_set.values(cid, prediction[:prediction_feature_id])
+ else
+ nr_unpredicted += 1
+ end
+ end
+ predictions.select!{|cid,p| p[:value] and p[:measurements]}
+ validation = self.new(
+ :model_id => validation_model.id,
+ :test_dataset_id => test_set.id,
+ :nr_instances => test_set.substances.size,
+ :nr_unpredicted => nr_unpredicted,
+ :predictions => predictions
+ )
+ validation.save
+ validation
+ end
+
+ def test_dataset
+ Dataset.find test_dataset_id
+ end
+
+ def training_dataset
+ Dataset.find training_dataset_id
+ end
+
+ end
+
+ class ClassificationTrainTest < TrainTest
+ include ClassificationStatistics
+ field :accept_values, type: Array
+ field :confusion_matrix, type: Array
+ field :weighted_confusion_matrix, type: Array
+ field :accuracy, type: Float
+ field :weighted_accuracy, type: Float
+ field :true_rate, type: Hash
+ field :predictivity, type: Hash
+ field :probability_plot_id, type: BSON::ObjectId
+ end
+
+ class RegressionTrainTest < TrainTest
+ include RegressionStatistics
+ field :rmse, type: Float, default:0
+ field :mae, type: Float, default:0
+ field :r_squared, type: Float
+ field :within_prediction_interval, type: Integer, default:0
+ field :out_of_prediction_interval, type: Integer, default:0
+ field :correlation_plot_id, type: BSON::ObjectId
+ end
+
+ end
+
+end
diff --git a/lib/validation-statistics.rb b/lib/validation-statistics.rb
new file mode 100644
index 0000000..b6f8a60
--- /dev/null
+++ b/lib/validation-statistics.rb
@@ -0,0 +1,225 @@
+module OpenTox
+ module Validation
+ module ClassificationStatistics
+
+ def statistics
+ self.accept_values = model.prediction_feature.accept_values
+ self.confusion_matrix = Array.new(accept_values.size){Array.new(accept_values.size,0)}
+ self.weighted_confusion_matrix = Array.new(accept_values.size){Array.new(accept_values.size,0)}
+ true_rate = {}
+ predictivity = {}
+ nr_instances = 0
+ predictions.each do |cid,pred|
+ # TODO
+ # use predictions without probabilities (single neighbor)??
+ # use measured majority class??
+ if pred[:measurements].uniq.size == 1 and pred[:probabilities]
+ m = pred[:measurements].first
+ if pred[:value] == m
+ if pred[:value] == accept_values[0]
+ confusion_matrix[0][0] += 1
+ weighted_confusion_matrix[0][0] += pred[:probabilities][pred[:value]]
+ nr_instances += 1
+ elsif pred[:value] == accept_values[1]
+ confusion_matrix[1][1] += 1
+ weighted_confusion_matrix[1][1] += pred[:probabilities][pred[:value]]
+ nr_instances += 1
+ end
+ elsif pred[:value] != m
+ if pred[:value] == accept_values[0]
+ confusion_matrix[0][1] += 1
+ weighted_confusion_matrix[0][1] += pred[:probabilities][pred[:value]]
+ nr_instances += 1
+ elsif pred[:value] == accept_values[1]
+ confusion_matrix[1][0] += 1
+ weighted_confusion_matrix[1][0] += pred[:probabilities][pred[:value]]
+ nr_instances += 1
+ end
+ end
+ end
+ end
+ true_rate = {}
+ predictivity = {}
+ accept_values.each_with_index do |v,i|
+ true_rate[v] = confusion_matrix[i][i]/confusion_matrix[i].reduce(:+).to_f
+ predictivity[v] = confusion_matrix[i][i]/confusion_matrix.collect{|n| n[i]}.reduce(:+).to_f
+ end
+ confidence_sum = 0
+ weighted_confusion_matrix.each do |r|
+ r.each do |c|
+ confidence_sum += c
+ end
+ end
+ self.accuracy = (confusion_matrix[0][0]+confusion_matrix[1][1])/nr_instances.to_f
+ self.weighted_accuracy = (weighted_confusion_matrix[0][0]+weighted_confusion_matrix[1][1])/confidence_sum.to_f
+ $logger.debug "Accuracy #{accuracy}"
+ save
+ {
+ :accept_values => accept_values,
+ :confusion_matrix => confusion_matrix,
+ :weighted_confusion_matrix => weighted_confusion_matrix,
+ :accuracy => accuracy,
+ :weighted_accuracy => weighted_accuracy,
+ :true_rate => true_rate,
+ :predictivity => predictivity,
+ }
+ end
+
+ def probability_plot format: "pdf"
+ #unless probability_plot_id
+
+ #tmpdir = File.join(ENV["HOME"], "tmp")
+ tmpdir = "/tmp"
+ #p tmpdir
+ FileUtils.mkdir_p tmpdir
+ tmpfile = File.join(tmpdir,"#{id.to_s}_probability.#{format}")
+ accuracies = []
+ probabilities = []
+ correct_predictions = 0
+ incorrect_predictions = 0
+ pp = []
+ predictions.values.select{|p| p["probabilities"]}.compact.each do |p|
+ p["measurements"].each do |m|
+ pp << [ p["probabilities"][p["value"]], p["value"] == m ]
+ end
+ end
+ pp.sort_by!{|p| 1-p.first}
+ pp.each do |p|
+ p[1] ? correct_predictions += 1 : incorrect_predictions += 1
+ accuracies << correct_predictions/(correct_predictions+incorrect_predictions).to_f
+ probabilities << p[0]
+ end
+ R.assign "accuracy", accuracies
+ R.assign "probability", probabilities
+ R.eval "image = qplot(probability,accuracy)+ylab('Accumulated accuracy')+xlab('Prediction probability')+ylim(c(0,1))+scale_x_reverse()+geom_line()"
+ R.eval "ggsave(file='#{tmpfile}', plot=image)"
+ file = Mongo::Grid::File.new(File.read(tmpfile), :filename => "#{self.id.to_s}_probability_plot.svg")
+ plot_id = $gridfs.insert_one(file)
+ update(:probability_plot_id => plot_id)
+ #end
+ $gridfs.find_one(_id: probability_plot_id).data
+ end
+ end
+
+ module RegressionStatistics
+
+ def statistics
+ self.rmse = 0
+ self.mae = 0
+ self.within_prediction_interval = 0
+ self.out_of_prediction_interval = 0
+ x = []
+ y = []
+ predictions.each do |cid,pred|
+ if pred[:value] and pred[:measurements]
+ x << pred[:measurements].median
+ y << pred[:value]
+ error = pred[:value]-pred[:measurements].median
+ self.rmse += error**2
+ self.mae += error.abs
+ if pred[:prediction_interval]
+ if pred[:measurements].median >= pred[:prediction_interval][0] and pred[:measurements].median <= pred[:prediction_interval][1]
+ self.within_prediction_interval += 1
+ else
+ self.out_of_prediction_interval += 1
+ end
+ end
+ else
+ warnings << "No training activities for #{Compound.find(compound_id).smiles} in training dataset #{model.training_dataset_id}."
+ $logger.debug "No training activities for #{Compound.find(compound_id).smiles} in training dataset #{model.training_dataset_id}."
+ end
+ end
+ R.assign "measurement", x
+ R.assign "prediction", y
+ R.eval "r <- cor(measurement,prediction,use='pairwise')"
+ self.r_squared = R.eval("r").to_ruby**2
+ self.mae = self.mae/predictions.size
+ self.rmse = Math.sqrt(self.rmse/predictions.size)
+ $logger.debug "R^2 #{r_squared}"
+ $logger.debug "RMSE #{rmse}"
+ $logger.debug "MAE #{mae}"
+ $logger.debug "#{percent_within_prediction_interval.round(2)}% of measurements within prediction interval"
+ save
+ {
+ :mae => mae,
+ :rmse => rmse,
+ :r_squared => r_squared,
+ :within_prediction_interval => within_prediction_interval,
+ :out_of_prediction_interval => out_of_prediction_interval,
+ }
+ end
+
+ def percent_within_prediction_interval
+ 100*within_prediction_interval.to_f/(within_prediction_interval+out_of_prediction_interval)
+ end
+
+ def correlation_plot format: "png"
+ unless correlation_plot_id
+ tmpfile = "/tmp/#{id.to_s}_correlation.#{format}"
+ x = []
+ y = []
+ feature = Feature.find(predictions.first.last["prediction_feature_id"])
+ predictions.each do |sid,p|
+ x << p["measurements"].median
+ y << p["value"]
+ end
+ R.assign "measurement", x
+ R.assign "prediction", y
+ R.eval "all = c(measurement,prediction)"
+ R.eval "range = c(min(all), max(all))"
+ title = feature.name
+ title += "[#{feature.unit}]" if feature.unit and !feature.unit.blank?
+ R.eval "image = qplot(prediction,measurement,main='#{title}',xlab='Prediction',ylab='Measurement',asp=1,xlim=range, ylim=range)"
+ R.eval "image = image + geom_abline(intercept=0, slope=1)"
+ R.eval "ggsave(file='#{tmpfile}', plot=image)"
+ file = Mongo::Grid::File.new(File.read(tmpfile), :filename => "#{id.to_s}_correlation_plot.#{format}")
+ plot_id = $gridfs.insert_one(file)
+ update(:correlation_plot_id => plot_id)
+ end
+ $gridfs.find_one(_id: correlation_plot_id).data
+ end
+
+ def worst_predictions n: 5, show_neigbors: true, show_common_descriptors: false
+ worst_predictions = predictions.sort_by{|sid,p| -(p["value"] - p["measurements"].median).abs}[0,n]
+ worst_predictions.collect do |p|
+ substance = Substance.find(p.first)
+ prediction = p[1]
+ if show_neigbors
+ neighbors = prediction["neighbors"].collect do |n|
+ common_descriptors = []
+ if show_common_descriptors
+ common_descriptors = n["common_descriptors"].collect do |d|
+ f=Feature.find(d)
+ {
+ :id => f.id.to_s,
+ :name => "#{f.name} (#{f.conditions})",
+ :p_value => d[:p_value],
+ :r_squared => d[:r_squared],
+ }
+ end
+ else
+ common_descriptors = n["common_descriptors"].size
+ end
+ {
+ :name => Substance.find(n["_id"]).name,
+ :id => n["_id"].to_s,
+ :common_descriptors => common_descriptors
+ }
+ end
+ else
+ neighbors = prediction["neighbors"].size
+ end
+ {
+ :id => substance.id.to_s,
+ :name => substance.name,
+ :feature => Feature.find(prediction["prediction_feature_id"]).name,
+ :error => (prediction["value"] - prediction["measurements"].median).abs,
+ :prediction => prediction["value"],
+ :measurements => prediction["measurements"],
+ :neighbors => neighbors
+ }
+ end
+ end
+ end
+ end
+end
diff --git a/lib/validation.rb b/lib/validation.rb
index b72d273..ced9596 100644
--- a/lib/validation.rb
+++ b/lib/validation.rb
@@ -1,108 +1,25 @@
module OpenTox
- class Validation
-
- field :model_id, type: BSON::ObjectId
- field :prediction_dataset_id, type: BSON::ObjectId
- field :crossvalidation_id, type: BSON::ObjectId
- field :test_dataset_id, type: BSON::ObjectId
- field :nr_instances, type: Integer
- field :nr_unpredicted, type: Integer
- field :predictions, type: Array
-
- def prediction_dataset
- Dataset.find prediction_dataset_id
- end
-
- def test_dataset
- Dataset.find test_dataset_id
- end
-
- def model
- Model::Lazar.find model_id
- end
-
- def self.create model, training_set, test_set, crossvalidation=nil
-
- atts = model.attributes.dup # do not modify attributes from original model
- atts["_id"] = BSON::ObjectId.new
- atts[:training_dataset_id] = training_set.id
- validation_model = model.class.create training_set, atts
- validation_model.save
- cids = test_set.compound_ids
-
- test_set_without_activities = Dataset.new(:compound_ids => cids.uniq) # remove duplicates and make sure that activities cannot be used
- prediction_dataset = validation_model.predict test_set_without_activities
- predictions = []
- nr_unpredicted = 0
- activities = test_set.data_entries.collect{|de| de.first}
- prediction_dataset.data_entries.each_with_index do |de,i|
- if de[0] #and de[1]
- cid = prediction_dataset.compound_ids[i]
- rows = cids.each_index.select{|r| cids[r] == cid }
- activities = rows.collect{|r| test_set.data_entries[r][0]}
- prediction = de.first
- confidence = de[1]
- predictions << [prediction_dataset.compound_ids[i], activities, prediction, de[1]]
- else
- nr_unpredicted += 1
- end
+ module Validation
+
+ class Validation
+ include OpenTox
+ include Mongoid::Document
+ include Mongoid::Timestamps
+ store_in collection: "validations"
+ field :name, type: String
+ field :model_id, type: BSON::ObjectId
+ field :nr_instances, type: Integer, default: 0
+ field :nr_unpredicted, type: Integer, default: 0
+ field :predictions, type: Hash, default: {}
+ field :finished_at, type: Time
+
+ def model
+ Model::Lazar.find model_id
end
- validation = self.new(
- :model_id => validation_model.id,
- :prediction_dataset_id => prediction_dataset.id,
- :test_dataset_id => test_set.id,
- :nr_instances => test_set.compound_ids.size,
- :nr_unpredicted => nr_unpredicted,
- :predictions => predictions#.sort{|a,b| p a; b[3] <=> a[3]} # sort according to confidence
- )
- validation.crossvalidation_id = crossvalidation.id if crossvalidation
- validation.save
- validation
- end
-
- end
-
- class ClassificationValidation < Validation
- end
- class RegressionValidation < Validation
-
- def statistics
- rmse = 0
- weighted_rmse = 0
- rse = 0
- weighted_rse = 0
- mae = 0
- weighted_mae = 0
- confidence_sum = 0
- predictions.each do |pred|
- compound_id,activity,prediction,confidence = pred
- if activity and prediction
- error = Math.log10(prediction)-Math.log10(activity.median)
- rmse += error**2
- weighted_rmse += confidence*error**2
- mae += error.abs
- weighted_mae += confidence*error.abs
- confidence_sum += confidence
- else
- warnings << "No training activities for #{Compound.find(compound_id).smiles} in training dataset #{model.training_dataset_id}."
- $logger.debug "No training activities for #{Compound.find(compound_id).smiles} in training dataset #{model.training_dataset_id}."
- end
- end
- x = predictions.collect{|p| p[1].median}
- y = predictions.collect{|p| p[2]}
- R.assign "measurement", x
- R.assign "prediction", y
- R.eval "r <- cor(-log(measurement),-log(prediction),use='complete')"
- r = R.eval("r").to_ruby
-
- mae = mae/predictions.size
- weighted_mae = weighted_mae/confidence_sum
- rmse = Math.sqrt(rmse/predictions.size)
- weighted_rmse = Math.sqrt(weighted_rmse/confidence_sum)
- { "R^2" => r**2, "RMSE" => rmse, "MAE" => mae }
end
+
end
end
diff --git a/scripts/mg2mmol.rb b/scripts/mg2mmol.rb
new file mode 100755
index 0000000..dc6b953
--- /dev/null
+++ b/scripts/mg2mmol.rb
@@ -0,0 +1,17 @@
+#!/usr/bin/env ruby
+require_relative '../lazar/lib/lazar'
+include OpenTox
+newfile = ARGV[0].sub(/.csv/,"_mmol.csv")
+p newfile
+CSV.open(newfile, "wb") do |csv|
+ CSV.read(ARGV[0]).each do |line|
+ smi,mg = line
+ if mg.numeric?
+ c = Compound.from_smiles smi
+ mmol = c.mg_to_mmol mg.to_f
+ csv << [smi, mmol]
+ else
+ csv << [smi, mg.gsub(/mg/,'mmol')]
+ end
+ end
+end
diff --git a/scripts/mirror-enm2test.rb b/scripts/mirror-enm2test.rb
new file mode 100755
index 0000000..f6638bc
--- /dev/null
+++ b/scripts/mirror-enm2test.rb
@@ -0,0 +1,4 @@
+#!/usr/bin/env ruby
+require_relative '../lib/lazar'
+include OpenTox
+Import::Enanomapper.mirror File.join(File.dirname(__FILE__),"..","test","data","enm")
diff --git a/scripts/mmol2-log10.rb b/scripts/mmol2-log10.rb
new file mode 100755
index 0000000..ff4af2a
--- /dev/null
+++ b/scripts/mmol2-log10.rb
@@ -0,0 +1,32 @@
+#!/usr/bin/env ruby
+require_relative '../lib/lazar'
+include OpenTox
+
+newfile = ARGV[0].sub(/.csv/,"_log10.csv")
+p newfile
+CSV.open(newfile, "wb") do |csv|
+ i = 1
+ CSV.read(ARGV[0]).each do |line|
+ type,mmol = line
+ if i == 1
+ @type = type
+ csv << ["SMILES", "-log10(#{mmol})"]
+ else
+ if mmol.numeric?
+ if @type =~ /smiles/i
+ c = Compound.from_smiles type
+ elsif @type =~ /inchi/i
+ c = Compound.from_inchi type
+ type = c.smiles
+ else
+ p "Unknown type '#{type}' at line 1."
+ end
+ mmol = -Math.log10(mmol.to_f)
+ csv << [type, mmol]
+ else
+ p "Line #{i}: '#{mmol}' is not a numeric value."
+ end
+ end
+ i += 1
+ end
+end
diff --git a/test/classification.rb b/test/classification.rb
deleted file mode 100644
index bedbe14..0000000
--- a/test/classification.rb
+++ /dev/null
@@ -1,41 +0,0 @@
-require_relative "setup.rb"
-
-class LazarClassificationTest < MiniTest::Test
-
- def test_lazar_classification
- training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"hamster_carcinogenicity.csv")
- model = Model::LazarClassification.create training_dataset
-
- [ {
- :compound => OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"),
- :prediction => "false",
- :confidence => 0.25281385281385277,
- :nr_neighbors => 11
- },{
- :compound => OpenTox::Compound.from_smiles("c1ccccc1NN"),
- :prediction => "false",
- :confidence => 0.3639589577089577,
- :nr_neighbors => 14
- } ].each do |example|
- prediction = model.predict example[:compound]
- assert_equal example[:prediction], prediction[:value]
- #assert_equal example[:confidence], prediction[:confidence]
- #assert_equal example[:nr_neighbors], prediction[:neighbors].size
- end
-
- compound = Compound.from_smiles "CCO"
- prediction = model.predict compound
- assert_equal ["false"], prediction[:database_activities]
- assert_equal "true", prediction[:value]
-
- # make a dataset prediction
- compound_dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.mini.csv")
- prediction = model.predict compound_dataset
- assert_equal compound_dataset.compounds, prediction.compounds
-
- assert_equal "Could not find similar compounds with experimental data in the training dataset.", prediction.data_entries[7][3]
- assert_equal "1 compounds have been removed from neighbors, because they have the same structure as the query compound.", prediction.data_entries[14][3]
- # cleanup
- [training_dataset,model,compound_dataset].each{|o| o.delete}
- end
-end
diff --git a/test/compound.rb b/test/compound.rb
index 7342310..bdfb749 100644
--- a/test/compound.rb
+++ b/test/compound.rb
@@ -2,19 +2,16 @@ require_relative "setup.rb"
class CompoundTest < MiniTest::Test
- def test_0_compound_from_smiles
+ def test_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.chomp
assert_equal "F[B-](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
+ def test_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(C#N)CC(=O)C", 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 "F[B-](F)(F)F.N#[N+]c1ccccc1", c.smiles
@@ -79,16 +76,6 @@ print c.sdf
assert_equal 9, c.fingerprint("FP4").size
end
- def test_neighbors
- d = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.csv")
- d.compounds.each do |c|
- refute_nil c.fingerprint("MP2D")
- end
- c = d.compounds[371]
- n = c.fingerprint_neighbors({:type => "FP4", :min_sim => 0.7, :training_dataset_id => d.id })
- assert n.size >= 18, "Neighbors size (#{n.size}) should be larger than 17"
- end
-
def test_openbabel_segfault
inchi = "InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19?/m1/s1"
@@ -107,25 +94,6 @@ print c.sdf
end
end
- def test_fingerprint_neighbors
- types = ["FP2", "FP3", "FP4", "MACCS"]
- min_sim = 0.7
- training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.csv")
- [
- "CC(=O)CC(C)C#N",
- "CC(=O)CC(C)C",
- "C(=O)CC(C)C#N",
- ].each do |smi|
- c = OpenTox::Compound.from_smiles smi
- types.each do |type|
- neighbors = c.fingerprint_neighbors({:type => type, :training_dataset_id => training_dataset.id, :min_sim => min_sim})
- unless type == "FP2" and smi == "CC(=O)CC(C)C#N" or smi == "C(=O)CC(C)C#N" and (type == "FP2" or type == "MACCS")
- refute_empty neighbors
- end
- end
- end
- end
-
def test_mna
c = OpenTox::Compound.from_smiles "N#[N+]C1=CC=CC=C1.F[B-](F)(F)F"
assert_equal 18, c.fingerprint("MNA").size
@@ -138,72 +106,14 @@ print c.sdf
assert 7, c.fingerprint("MP2D").uniq.size
end
- def test_fingerprint_count_neighbors
- types = ["MP2D", "MNA"]
- min_sim = 0.0
- training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.csv")
- [
- "CC(=O)CC(C)C#N",
- "CC(=O)CC(C)C",
- "C(=O)CC(C)C#N",
- ].each do |smi|
- c = OpenTox::Compound.from_smiles smi
- types.each do |type|
- neighbors = c.fingerprint_count_neighbors({:type => type, :training_dataset_id => training_dataset.id, :min_sim => min_sim})
- if type == "FP4"
- fp4_neighbors = c.neighbors
- neighbors.each do |n|
- assert_includes fp4_neighbors, n
- end
- end
- end
- end
- end
-
- def test_fingerprint_db_neighbors
- #skip
- training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.csv")
- [
- "CC(=O)CC(C)C#N",
- "CC(=O)CC(C)C",
- "C(=O)CC(C)C#N",
- ].each do |smi|
- c = OpenTox::Compound.from_smiles smi
- t = Time.now
- neighbors = c.db_neighbors(:training_dataset_id => training_dataset.id, :min_sim => 0.2)
- p Time.now - t
- t = Time.now
- neighbors2 = c.fingerprint_neighbors({:type => "MP2D", :training_dataset_id => training_dataset.id, :min_sim => 0.2})
- p Time.now - t
- p neighbors.size
- p neighbors2.size
- #p neighbors
- #p neighbors2
- #p neighbors2 - neighbors
- #assert_equal neighbors, neighbors2
- end
- end
-
def test_molecular_weight
c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C"
assert_equal 100.15888, c.molecular_weight
end
- def test_mg_conversions
- # TODO fix!
- skip
- c = OpenTox::Compound.from_smiles "O"
- mw = c.molecular_weight
- assert_equal 18.01528, mw
- assert_equal 0.8105107141417474, c.logmmol_to_mg(4.34688225631145, mw)
- assert_equal 9007.64, c.mmol_to_mg(500, mw)
- assert_equal 2437.9999984148976, c.logmg_to_mg(3.387033701)
- end
-
def test_physchem
c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C"
- assert_equal PhysChem::OBDESCRIPTORS.size, c.physchem.size
- assert_equal PhysChem::OBDESCRIPTORS.size, c.physchem(PhysChem.openbabel_descriptors).size
- assert_equal PhysChem::unique_descriptors.size, c.physchem(PhysChem.unique_descriptors).size
+ properties = c.calculate_properties(PhysChem.openbabel_descriptors)
+ assert_equal PhysChem::OPENBABEL.size, properties.size
end
end
diff --git a/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf b/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf
deleted file mode 100644
index d7eb740..0000000
--- a/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf
+++ /dev/null
@@ -1,13553 +0,0 @@
-
-
-
- 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
- 6.9126 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 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
- 5.7575 -4.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 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
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 2 7 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 8 1 0 0 0 0
- 4 6 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 11 2 0 0 0 0
- 8 12 2 0 0 0 0
- 9 13 1 0 0 0 0
- 9 10 2 0 0 0 0
- 11 12 1 0 0 0 0
- 11 13 1 0 0 0 0
- 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
- 2 3 1 0 0 0 0
- 2 8 1 0 0 0 0
- 3 4 1 0 0 0 0
- 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
- 1 7 2 0 0 0 0
- 1 11 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
- 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
- 2 3 2 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 10 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 9 10 2 0 0 0 0
- 11 12 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
- 8.3884 -4.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3920 -3.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7293 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3955 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 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
- 1 2 1 0 0 0 0
- 2 3 2 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 17 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 14 1 0 0 0 0
- 7 8 1 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
- 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
- 7.8046 -2.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1296 -2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6712 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8878 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5629 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0213 -3.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7640 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6035 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4526 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4526 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6035 -1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3017 -3.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1509 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1509 -1.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 13 2 0 0 0 0
- 2 3 2 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 2 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 2 0 0 0 0
- 11 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 17 2 0 0 0 0
-M END
-> <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
- 3.2905 -4.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7528 -6.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5342 -7.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8533 -7.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3981 -5.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6167 -4.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4266 -5.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1542 -4.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1542 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 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
- 2 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 2 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 2 0 0 0 0
- 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
- 4.6224 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4853 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4853 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9335 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 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
- 2 4 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 11 1 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
- 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
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- 5 6 1 0 0 0 0
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- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
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- 11 12 2 0 0 0 0
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- 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
-
-$$$$
-
-
-
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-M END
-> <DSSTox_RID>
-20030
-
-> <DSSTox_CID>
-30
-
-> <DSSTox_Generic_SID>
-20030
-
-> <DSSTox_FileID>
-31_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C63H88N12O16
-
-> <STRUCTURE_MolecularWeight>
-1269.4436
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-representative component in mixture
-
-> <TestSubstance_ChemicalName>
-Actinomycin C
-
-> <TestSubstance_CASRN>
-8052-16-2
-
-> <TestSubstance_Description>
-mixture or formulation
-
-> <ChemicalNote>
-mixture of actinomycin C1 [50-76-0] (10%), actinomycin C2 [2612-14-8] (45%), and actinomycin C3 [6156-47-4] (45%), structure shown C2, stereochem
-
-> <STRUCTURE_ChemicalName_IUPAC>
-2-amino-4,6-dimethyl-3-oxo-N~9~-[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N~1~-{(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6-(1-methylethyl)
-
-> <STRUCTURE_SMILES>
-O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N
-
-> <STRUCTURE_Parent_SMILES>
-O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N
-
-> <STRUCTURE_InChI>
-InChI=1/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)73(16)50(30(6)7)63(88)90-35(12)46(57(82)67-44)69-55(80)41-42(64)51(78)33(10)53-48(41)65-47-36(23-22-32(9)52(47)91-53)54(79)68-45-34(11)89-62(87)49(29(4)5)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(45)81/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t31-,34+,35+,37-,38-,43+,44+,45-,46-,49-,50-/m0/s1/f/h66-69H
-
-> <STRUCTURE_InChIKey>
-QCXJFISCRQIYID-IFORFJDKDU
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ACTINOMYCIN%20C.html
-
-$$$$
-
-
-
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- 8.5285 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4489 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0713 -2.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0796 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1089 -4.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0293 -4.1802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0293 -5.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0796 -5.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1089 -5.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0796 -7.1841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0293 -7.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1089 -7.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1089 -8.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0796 -9.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1592 -9.5788 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 2 0 0 0 0
- 2 5 1 0 0 0 0
- 2 6 2 0 0 0 0
- 3 7 1 0 0 0 0
- 3 8 2 0 0 0 0
- 4 9 1 0 0 0 0
- 5 10 1 0 0 0 0
- 6 11 1 0 0 0 0
- 6 12 1 0 0 0 0
- 7 13 1 0 0 0 0
- 7 14 2 0 0 0 0
- 8 15 1 0 0 0 0
- 8 11 1 0 0 0 0
- 9 16 2 0 0 0 0
- 9 10 1 0 0 0 0
- 10 17 2 0 0 0 0
- 11 18 2 0 0 0 0
- 25 13 1 6 0 0 0
- 16 19 1 0 0 0 0
- 16 20 1 0 0 0 0
- 17 21 1 0 0 0 0
- 17 22 1 0 0 0 0
- 19 23 1 0 0 0 0
- 19 24 2 0 0 0 0
- 20 21 2 0 0 0 0
- 59 23 1 1 0 0 0
- 25 26 1 0 0 0 0
- 25 27 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 29 2 0 0 0 0
- 27 30 1 1 0 0 0
- 27 31 1 0 0 0 0
- 28 34 1 0 0 0 0
- 31 32 1 0 0 0 0
- 32 33 2 0 0 0 0
- 32 55 1 0 0 0 0
- 34 35 1 6 0 0 0
- 34 36 1 0 0 0 0
- 35 43 1 0 0 0 0
- 35 44 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 2 0 0 0 0
- 37 39 1 0 0 0 0
- 37 40 1 0 0 0 0
- 39 41 1 0 0 0 0
- 40 42 1 0 0 0 0
- 40 45 1 6 0 0 0
- 40 46 1 0 0 0 0
- 41 42 1 0 0 0 0
- 46 47 2 0 0 0 0
- 46 48 1 0 0 0 0
- 48 49 1 0 0 0 0
- 48 50 1 0 0 0 0
- 49 51 1 0 0 0 0
- 51 52 2 0 0 0 0
- 51 53 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 1 0 0 0 0
- 55 56 1 1 0 0 0
- 56 57 1 0 0 0 0
- 56 58 1 0 0 0 0
- 59 60 1 0 0 0 0
- 59 61 1 0 0 0 0
- 60 62 1 0 0 0 0
- 60 63 2 0 0 0 0
- 61 64 1 6 0 0 0
- 61 65 1 0 0 0 0
- 62 68 1 0 0 0 0
- 65 66 1 0 0 0 0
- 66 67 2 0 0 0 0
- 66 89 1 0 0 0 0
- 68 69 1 1 0 0 0
- 68 70 1 0 0 0 0
- 69 77 1 0 0 0 0
- 69 78 1 0 0 0 0
- 70 71 1 0 0 0 0
- 70 72 2 0 0 0 0
- 71 73 1 0 0 0 0
- 71 74 1 0 0 0 0
- 73 75 1 0 0 0 0
- 74 76 1 0 0 0 0
- 74 79 1 1 0 0 0
- 74 80 1 0 0 0 0
- 75 76 1 0 0 0 0
- 80 81 2 0 0 0 0
- 80 82 1 0 0 0 0
- 82 83 1 0 0 0 0
- 82 84 1 0 0 0 0
- 83 85 1 0 0 0 0
- 85 86 2 0 0 0 0
- 85 87 1 0 0 0 0
- 87 88 1 0 0 0 0
- 87 89 1 0 0 0 0
- 89 90 1 6 0 0 0
- 90 91 1 0 0 0 0
- 90 92 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20031
-
-> <DSSTox_CID>
-31
-
-> <DSSTox_Generic_SID>
-20031
-
-> <DSSTox_FileID>
-32_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C62H86N12O16
-
-> <STRUCTURE_MolecularWeight>
-1255.417
-
-> <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>
-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_InChI>
-InChI=1/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1/f/h65-68H
-
-> <STRUCTURE_InChIKey>
-RJURFGZVJUQBHK-HQANWYOLDQ
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <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
-
-$$$$
-
-
-
- 10 9 0 0 0 0 0 0 0 0 1 V2000
- 8.0713 -1.9936 0.0000 N 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 O 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
- 4.6087 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4626 -1.9936 0.0000 C 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
- 1.1542 -3.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.3318 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
- 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 2 0 0 0 0
- 8 10 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20032
-
-> <DSSTox_CID>
-32
-
-> <DSSTox_Generic_SID>
-20032
-
-> <DSSTox_FileID>
-33_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C6H12N2O2
-
-> <STRUCTURE_MolecularWeight>
-144.1717
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Adipamide
-
-> <TestSubstance_CASRN>
-628-94-4
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-hexanediamide
-
-> <STRUCTURE_SMILES>
-NC(=O)CCCCC(=O)N
-
-> <STRUCTURE_Parent_SMILES>
-NC(=O)CCCCC(=O)N
-
-> <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>
-GVNWZKBFMFUVNX-UNXFWZPKCL
-
-> <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
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ADIPAMIDE.html
-
-$$$$
-
-
-
- 18 19 0 0 0 0 0 0 0 0 2 V2000
- 3.2537 -3.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2537 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4062 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4062 -4.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1011 -4.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9682 -0.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6649 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1011 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8866 -2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7006 -3.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0038 -3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5587 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6687 -2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7733 -1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5446 -5.0800 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 6.7644 -6.1527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 8.8656 -5.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 4 2 0 0 0 0
- 2 3 2 0 0 0 0
- 2 8 1 0 0 0 0
- 3 13 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 7 9 2 0 0 0 0
- 8 10 2 0 0 0 0
- 9 10 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 13 1 0 0 0 0
- 12 14 2 0 0 0 0
- 12 16 1 0 0 0 0
- 13 15 2 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 18 2 0 0 0 0
-M CHG 2 16 1 17 -1
-M END
-> <DSSTox_RID>
-20033
-
-> <DSSTox_CID>
-33
-
-> <DSSTox_Generic_SID>
-20033
-
-> <DSSTox_FileID>
-34_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C11H8N2O5
-
-> <STRUCTURE_MolecularWeight>
-248.1916
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-AF-2
-
-> <TestSubstance_CASRN>
-3688-53-7
-
-> <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
- 1 15 2 0 0 0 0
- 1 18 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 13 1 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 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
- 2 21 1 0 0 0 0
- 3 6 1 0 0 0 0
- 3 16 2 0 0 0 0
- 4 6 1 0 0 0 0
- 4 7 1 0 0 0 0
- 4 5 2 0 0 0 0
- 5 11 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 13 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 14 1 0 0 0 0
- 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
- 2 7 1 0 0 0 0
- 2 6 2 0 0 0 0
- 2 13 1 0 0 0 0
- 3 8 2 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 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
- 4.1821 -0.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1845 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3567 -1.7958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5400 -3.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9188 -2.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 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
- 6.1501 -2.7798 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 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
- 2 6 1 0 0 0 0
- 2 7 1 0 0 0 0
- 3 8 1 0 0 0 0
- 3 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 4 11 2 0 0 0 0
- 4 12 1 0 0 0 0
- 6 13 1 0 0 0 0
- 6 8 1 0 0 0 0
- 7 14 1 0 0 0 0
- 7 15 1 0 0 0 0
- 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
- 11.5230 -4.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3707 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3707 -3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 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
- 6.9095 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 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
- 7.5180 -6.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 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
- 5 10 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 8 9 1 0 0 0 0
- 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
- 4.1011 -2.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6584 -3.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9547 -3.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0066 -5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 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
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- 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
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- 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
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- 8 11 1 0 0 0 0
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- 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
-
-$$$$
-
-
-
- 14 15 0 0 0 0 0 0 0 0 2 V2000
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- 2.5523 -0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6713 -0.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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- 8 10 2 0 0 0 0
- 11 12 1 0 0 0 0
- 13 14 1 0 0 0 0
-M CHG 2 8 1 9 -1
-M END
-> <DSSTox_RID>
-20059
-
-> <DSSTox_CID>
-59
-
-> <DSSTox_Generic_SID>
-20059
-
-> <DSSTox_FileID>
-60_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C6H4N4O3S
-
-> <STRUCTURE_MolecularWeight>
-212.1826
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole
-
-> <TestSubstance_CASRN>
-712-68-5
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
-
-> <STRUCTURE_SMILES>
-NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1
-
-> <STRUCTURE_Parent_SMILES>
-NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1
-
-> <STRUCTURE_InChI>
-InChI=1/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2
-
-> <STRUCTURE_InChIKey>
-SXZZHGJWUBJKHH-IAUQMDSZCG
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <TD50_Rat_mg>
-0.662
-
-> <TD50_Rat_mmol>
-3.11995422810353E-03
-
-> <ActivityScore_CPDBAS_Rat>
-52
-
-> <TargetSites_Rat_Female>
-kidney; lung; mammary gland; stomach
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE.html
-
-$$$$
-
-
-
- 14 15 0 0 0 0 0 0 0 0 2 V2000
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- 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
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- 0.0000 -1.7912 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
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- 4 5 1 0 0 0 0
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- 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
-
-$$$$
-
-
-
- 16 17 0 0 0 0 0 0 0 0 2 V2000
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-M CHG 2 14 1 16 -1
-M END
-> <DSSTox_RID>
-20061
-
-> <DSSTox_CID>
-61
-
-> <DSSTox_Generic_SID>
-20061
-
-> <DSSTox_FileID>
-62_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C8H6N4O4
-
-> <STRUCTURE_MolecularWeight>
-222.1598
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-trans-5-Amino-3[2-(5-nitro-2-furyl)vinyl]-1,2,4-oxadiazole
-
-> <TestSubstance_CASRN>
-28754-68-9
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-stereochem
-
-> <STRUCTURE_ChemicalName_IUPAC>
-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine
-
-> <STRUCTURE_SMILES>
-NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1
-
-> <STRUCTURE_Parent_SMILES>
-NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1
-
-> <STRUCTURE_InChI>
-InChI=1/C8H6N4O4/c9-8-10-6(11-16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,10,11)/b3-1+/f/h9H2
-
-> <STRUCTURE_InChIKey>
-RMZNNIOKNRDECR-OYGOROAMDP
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <TD50_Mouse_mg>
-112
-
-> <TD50_Mouse_mmol>
-0.504141613379198
-
-> <ActivityScore_CPDBAS_Mouse>
-32
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-hematopoietic system; stomach
-
-> <TargetSites_Mouse_Female>
-hematopoietic system; stomach
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/trans-5-AMINO-3[2-(5-NITRO-2-FURYL)VINYL]-1,2,4-OX.html
-
-$$$$
-
-
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- 4.6552 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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- 7 8 2 0 0 0 0
-M CHG 2 2 1 11 -1
-M END
-> <DSSTox_RID>
-20062
-
-> <DSSTox_CID>
-62
-
-> <DSSTox_Generic_SID>
-20062
-
-> <DSSTox_FileID>
-63_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C6H6N2O3
-
-> <STRUCTURE_MolecularWeight>
-154.1234
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-2-Amino-4-nitrophenol
-
-> <TestSubstance_CASRN>
-99-57-0
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-2-amino-4-nitrophenol
-
-> <STRUCTURE_SMILES>
-O=[N+](C1=CC(=C(C=C1)O)N)[O-]
-
-> <STRUCTURE_Parent_SMILES>
-O=[N+](C1=CC(=C(C=C1)O)N)[O-]
-
-> <STRUCTURE_InChI>
-InChI=1/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2
-
-> <STRUCTURE_InChIKey>
-VLZVIIYRNMWPSN-UHFFFAOYAN
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-839
-
-> <TD50_Rat_mmol>
-5.44368992638366
-
-> <ActivityScore_CPDBAS_Rat>
-18
-
-> <TargetSites_Rat_Male>
-kidney
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <NTP_TechnicalReport>
-TR 339
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/2-AMINO-4-NITROPHENOL.html
-
-$$$$
-
-
-
- 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
- 1.9925 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6567 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9910 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6552 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9910 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6567 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 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
- 2 3 1 0 0 0 0
- 2 11 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
- 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
- 1.9968 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6577 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9889 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6544 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9889 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 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
- 0.0000 -1.1543 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 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 9 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
- 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
- 1.0747 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0747 -0.4827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3406 -0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4535 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1184 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4480 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1129 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4480 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1184 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4426 -1.1475 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 9.1074 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 9.1074 -2.3042 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 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
- 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
- 2.3401 -1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7526 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4526 -2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1212 -1.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4513 -1.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1128 -2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4513 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 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
- 1 6 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 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
- 3.3283 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9954 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3329 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9954 -4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3283 -4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9907 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3236 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9861 -4.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9861 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3236 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9861 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3190 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 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
- 3 4 2 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 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>
-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
- 2.6631 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9948 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6683 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 5.9844 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6527 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9793 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6475 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9793 -4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6527 -4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 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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- 6 7 2 0 0 0 0
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- 9 10 1 0 0 0 0
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- 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
-
-$$$$
-
-
-
- 9 8 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1544 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1544 -1.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3088 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4632 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6095 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7639 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9183 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0727 -0.6620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20070
-
-> <DSSTox_CID>
-70
-
-> <DSSTox_Generic_SID>
-20070
-
-> <DSSTox_FileID>
-71_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C6H13NO2
-
-> <STRUCTURE_MolecularWeight>
-131.1742
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-6-Aminocaproic acid
-
-> <TestSubstance_CASRN>
-60-32-2
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-6-aminohexanoic acid
-
-> <STRUCTURE_SMILES>
-OC(=O)CCCCCN
-
-> <STRUCTURE_Parent_SMILES>
-OC(=O)CCCCCN
-
-> <STRUCTURE_InChI>
-InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H
-
-> <STRUCTURE_InChIKey>
-SLXKOJJOQWFEFD-FZOZFQFYCD
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/6-AMINOCAPROIC%20ACID.html
-
-$$$$
-
-
-
- 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
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- 1.9935 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3251 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9869 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 1.9935 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 5.9804 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3120 0.0000 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
- 2 3 2 0 0 0 0
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- 8 13 1 0 0 0 0
- 9 10 1 0 0 0 0
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- 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
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- 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
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- 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
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- 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
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- 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
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- 2 3 2 0 0 0 0
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- 9 10 2 0 0 0 0
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- 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
-
-$$$$
-
-
-
- 12 12 0 0 0 0 0 0 0 0 1 V2000
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- 8 9 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20074
-
-> <DSSTox_CID>
-74
-
-> <DSSTox_Generic_SID>
-20074
-
-> <DSSTox_FileID>
-75_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C9H17NO2
-
-> <STRUCTURE_MolecularWeight>
-171.2388
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-1-(Aminomethyl)cyclohexaneacetic acid
-
-> <TestSubstance_CASRN>
-60142-96-3
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-[1-(aminomethyl)cyclohexyl]acetic acid
-
-> <STRUCTURE_SMILES>
-NCC1(CC(=O)O)CCCCC1
-
-> <STRUCTURE_Parent_SMILES>
-NCC1(CC(=O)O)CCCCC1
-
-> <STRUCTURE_InChI>
-InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H
-
-> <STRUCTURE_InChIKey>
-UGJMXCAKCUNAIE-WXRBYKJCCG
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <TD50_Rat_mg>
-5850
-
-> <TD50_Rat_mmol>
-34.1628182397914
-
-> <ActivityScore_CPDBAS_Rat>
-10
-
-> <TargetSites_Rat_Male>
-pancreas
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <Note_CPDBAS>
-Rat added v3a
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/1-(AMINOMETHYL)CYCLOHEXANEACETIC%20ACID.html
-
-$$$$
-
-
-
- 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
- 1 12 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
- 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 14 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20077
-
-> <DSSTox_CID>
-77
-
-> <DSSTox_Generic_SID>
-20077
-
-> <DSSTox_FileID>
-78_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C11H23NO2
-
-> <STRUCTURE_MolecularWeight>
-201.3058
-
-> <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
-
-$$$$
-
-
-
- 6 4 0 0 0 0 0 0 0 0 2 V2000
- 2.6600 -2.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6600 -1.3320 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 1.3280 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6600 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9880 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.3320 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
-M CHG 2 2 1 6 -1
-M END
-> <DSSTox_RID>
-20078
-
-> <DSSTox_CID>
-78
-
-> <DSSTox_Generic_SID>
-20078
-
-> <DSSTox_FileID>
-79_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-H4ClN
-
-> <STRUCTURE_MolecularWeight>
-53.4915
-
-> <STRUCTURE_ChemicalType>
-inorganic
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Ammonium chloride
-
-> <TestSubstance_CASRN>
-12125-02-9
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-ammonium chloride
-
-> <STRUCTURE_SMILES>
-[H][N+]([H])([H])[H].[Cl-]
-
-> <STRUCTURE_InChI>
-InChI=1/ClH.H3N/h1H;1H3/fCl.H4N/h1h;1H/q-1;+1
-
-> <STRUCTURE_InChIKey>
-NLXLAEXVIDQMFP-DWOZJLMICO
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/AMMONIUM%20CHLORIDE.html
-
-$$$$
-
-
-
- 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
- 1.1505 -3.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.3253 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 1.1505 -5.3204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6312 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2963 -3.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6312 -4.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6264 -3.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3011 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4583 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 1.1505 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9710 -1.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7932 -6.6506 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 1.4631 -6.6506 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 13 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
- 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>
-226.1858
-
-> <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
-
-$$$$
-
-
-
- 2 0 0 0 0 0 0 0 0 0 2 V2000
- 10.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.3600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-M CHG 2 1 1 2 -1
-M END
-> <DSSTox_RID>
-20080
-
-> <DSSTox_CID>
-80
-
-> <DSSTox_Generic_SID>
-20080
-
-> <DSSTox_FileID>
-81_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-H5NO
-
-> <STRUCTURE_MolecularWeight>
-35.0458
-
-> <STRUCTURE_ChemicalType>
-inorganic
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Ammonium hydroxide
-
-> <TestSubstance_CASRN>
-1336-21-6
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-ammonium hydroxide
-
-> <STRUCTURE_SMILES>
-[N+].[O-]
-
-> <STRUCTURE_InChI>
-InChI=1/H3N.H2O/h1H3;1H2/fH4N.HO/h1H;1h/q+1;-1
-
-> <STRUCTURE_InChIKey>
-VHUUQVKOLVNVRT-QBBVKLOVCT
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/AMMONIUM%20HYDROXIDE.html
-
-$$$$
-
-
-
- 16 16 0 0 0 0 0 0 0 0 1 V2000
- 3.1752 -3.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3269 -3.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3269 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4787 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4787 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6305 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6305 -3.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7823 -3.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4787 -3.9923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0195 -2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1635 -1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8560 -1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3969 -2.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8756 -0.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5604 -0.5214 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 9 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 15 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 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
-
-$$$$
-
-
-
- 25 24 0 0 0 0 0 0 0 0 1 V2000
- 1.3247 -4.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3247 -3.3214 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6591 -3.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3247 -1.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1331 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9837 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9837 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1331 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2922 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2922 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4415 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5908 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5908 -0.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7402 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1331 -6.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9837 -5.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9837 -4.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1331 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2922 -4.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2922 -5.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4415 -6.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5908 -5.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5908 -4.6461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7402 -6.6428 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 4 1 0 0 0 0
- 2 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
- 10 11 2 0 0 0 0
- 11 12 1 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
- 16 17 2 0 0 0 0
- 16 21 1 0 0 0 0
- 17 18 1 0 0 0 0
- 18 19 2 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 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20082
-
-> <DSSTox_CID>
-82
-
-> <DSSTox_Generic_SID>
-20082
-
-> <DSSTox_FileID>
-83_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C18H28N2O4S
-
-> <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
-
-$$$$
-
-
-
- 29 28 0 0 1 0 0 0 0 0 1 V2000
- 7.0899 -2.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4012 -3.9801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4012 -2.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0899 -3.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6776 -4.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4667 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6776 -2.2627 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4244 -1.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0783 -1.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7439 -2.6573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6038 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6038 -4.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0837 -5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3834 -5.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1902 -6.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1384 -4.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2976 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2976 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1372 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1372 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 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
- 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
- 4 16 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
- 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
- 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
- 3 4 1 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 2 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 8 9 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
- 2.3006 -4.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4576 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6079 -4.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6079 -5.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4576 -6.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3006 -5.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4576 -2.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6079 -1.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3006 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1503 -2.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3006 -0.6649 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 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 9 1 0 0 0 0
- 5 6 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 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>
-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
- 12.0104 -4.5373 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0
- 2.4492 -4.9297 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0
- 15.6998 -6.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.6637 -7.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3920 -6.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4779 -0.6908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3004 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1543 -0.6908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3079 -7.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1461 -7.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -7.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8281 -7.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7994 -7.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0287 -3.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4055 -4.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7414 -3.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3379 -5.2123 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3175 -4.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3018 -5.9816 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 4.7100 -7.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3898 -5.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9973 -7.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9598 -3.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2472 -3.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5987 -4.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6868 -4.4588 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 8.5250 -5.1966 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4574 -5.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8656 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5612 -5.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1530 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1107 -2.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6738 -2.1352 0.0000 O 0 0 0 0 0 0 0 0 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
- 7 8 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 12 31 2 0 0 0 0
- 13 20 2 0 0 0 0
- 14 15 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 23 1 0 0 0 0
- 15 17 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 33 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 20 22 1 0 0 0 0
- 21 22 1 0 0 0 0
- 22 29 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 32 2 0 0 0 0
- 25 27 1 0 0 0 0
- 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
- 8.0682 -5.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0682 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9285 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7737 -3.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6190 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4642 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3095 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3095 -1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4642 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6190 -1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1547 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8146 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4949 -2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2230 -3.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3777 -3.8092 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3777 -5.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5325 -3.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6872 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.8420 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9967 -3.8092 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 15 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 10 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 9 10 2 0 0 0 0
- 11 12 1 0 0 0 0
- 11 13 1 0 0 0 0
- 11 14 1 0 0 0 0
- 15 16 1 0 0 0 0
- 16 17 2 0 0 0 0
- 16 18 1 0 0 0 0
- 18 19 1 0 0 0 0
- 19 20 1 0 0 0 0
- 20 21 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20097
-
-> <DSSTox_CID>
-97
-
-> <DSSTox_Generic_SID>
-20097
-
-> <DSSTox_FileID>
-98_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C15H23ClO4S
-
-> <STRUCTURE_MolecularWeight>
-334.8587
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Aramite
-
-> <TestSubstance_CASRN>
-140-57-8
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-2-chloroethyl 2-{[4-(1,1-dimethylethyl)phenyl]oxy}-1-methylethyl sulfite
-
-> <STRUCTURE_SMILES>
-CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl
-
-> <STRUCTURE_Parent_SMILES>
-CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl
-
-> <STRUCTURE_InChI>
-InChI=1/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3
-
-> <STRUCTURE_InChIKey>
-YKFRAOGHWKADFJ-UHFFFAOYAL
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <TD50_Rat_mg>
-96.7
-
-> <TD50_Rat_mmol>
-0.288778520611828
-
-> <ActivityScore_CPDBAS_Rat>
-31
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_BothSexes>
-liver
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-158
-
-> <TD50_Mouse_mmol>
-0.471840809272687
-
-> <ActivityScore_CPDBAS_Mouse>
-32
-
-> <TargetSites_Mouse_Male>
-liver
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multispecies active
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ARAMITE.html
-
-$$$$
-
-
-
- 13 12 0 0 0 0 0 0 0 0 1 V2000
- 4.6515 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3171 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6482 -1.1556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3137 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6482 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3171 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3137 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3278 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6622 -3.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3278 -4.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6622 -1.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3311 -2.3477 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 2 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 7 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 2 0 0 0 0
- 9 10 1 0 0 0 0
- 12 13 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20098
-
-> <DSSTox_CID>
-98
-
-> <DSSTox_Generic_SID>
-20098
-
-> <DSSTox_FileID>
-99_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C8H14ClNO2
-
-> <STRUCTURE_MolecularWeight>
-191.6571
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-complex HCl
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Arecoline.HCl
-
-> <TestSubstance_CASRN>
-61-94-9
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-parent [63-75-2]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride
-
-> <STRUCTURE_SMILES>
-O=C(OC)C1=CCCN(C)C1.[H]Cl
-
-> <STRUCTURE_Parent_SMILES>
-O=C(OC)C1=CCCN(C)C1
-
-> <STRUCTURE_InChI>
-InChI=1/C8H13NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H
-
-> <STRUCTURE_InChIKey>
-LQSWCSYIDIBGRR-UHFFFAOYAO
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <TD50_Mouse_mg>
-39.5
-
-> <TD50_Mouse_mmol>
-0.206097243462413
-
-> <ActivityScore_CPDBAS_Mouse>
-36
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-lung; stomach; vascular system
-
-> <TargetSites_Mouse_Female>
-lung; vascular system
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ARECOLINE.HCl.html
-
-$$$$
-
-
-
- 26 28 0 0 0 0 0 0 0 0 2 V2000
- 4.6012 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9551 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4264 -7.5675 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 4.6012 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6530 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9032 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5493 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9551 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9032 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0069 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6530 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0069 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3564 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1244 -7.5675 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 2.2516 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0725 -8.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3089 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8416 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7147 -5.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5258 -6.2361 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 6.5493 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4975 -5.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8416 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4975 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7897 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.4949 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 9 2 0 0 0 0
- 2 4 2 0 0 0 0
- 2 5 1 0 0 0 0
- 3 14 1 0 0 0 0
- 3 16 2 0 0 0 0
- 4 8 1 0 0 0 0
- 4 6 1 0 0 0 0
- 5 10 2 0 0 0 0
- 5 12 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 21 1 0 0 0 0
- 7 9 1 0 0 0 0
- 7 18 1 0 0 0 0
- 8 13 1 0 0 0 0
- 8 11 2 0 0 0 0
- 10 11 1 0 0 0 0
- 11 15 1 0 0 0 0
- 12 19 2 0 0 0 0
- 12 20 1 0 0 0 0
- 13 17 1 0 0 0 0
- 15 17 1 0 0 0 0
- 18 22 1 0 0 0 0
- 18 24 2 0 0 0 0
- 21 23 2 0 0 0 0
- 22 25 1 0 0 0 0
- 23 24 1 0 0 0 0
-M CHG 4 3 1 14 -1 20 -1 26 1
-M END
-> <DSSTox_RID>
-20099
-
-> <DSSTox_CID>
-99
-
-> <DSSTox_Generic_SID>
-20099
-
-> <DSSTox_FileID>
-100_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C17H10NNaO7
-
-> <STRUCTURE_MolecularWeight>
-363.2536
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-salt Na
-
-> <STRUCTURE_Shown>
-representative component in mixture
-
-> <TestSubstance_ChemicalName>
-Aristolochic acid, sodium salt (77% AA I, 21% AA II)
-
-> <TestSubstance_CASRN>
-10190-99-5
-
-> <TestSubstance_Description>
-mixture or formulation
-
-> <ChemicalNote>
-structure shown AA I, parent [313-67-7]; AA II 6-Nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, sodium salt, AA II parent [475-80-9]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-sodium 8-(methyloxy)-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylate
-
-> <STRUCTURE_SMILES>
-[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+]
-
-> <STRUCTURE_Parent_SMILES>
-[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O
-
-> <STRUCTURE_InChI>
-InChI=1/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1/fC17H10NO7.Na/q-1;m
-
-> <STRUCTURE_InChIKey>
-BQVOPWJSBBMGBR-KEMNOBITCY
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-0.0141
-
-> <ActivityScore_CPDBAS_Rat>
-50
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active
-
-> <TargetSites_Rat_Male>
-stomach
-
-> <TargetSites_Rat_Female>
-stomach
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex active
-
-> <Note_CPDBAS>
-kidney and urinary bladder were additional target sites but experiments too short to meet the inclusion rules of the CPDB; Rat added v2a; Mutagenicity_SAL_CPDB added v3a; TD50_Rat_mmol conversion from mg value not provided due to substance being a mixture
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ARISTOLOCHIC%20ACID,%20SODIUM%20SALT%20(77%25%20AA%20I,%2021%25%20AA%20I.html
-
-$$$$
diff --git a/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv
deleted file mode 100644
index a726ad8..0000000
--- a/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv
+++ /dev/null
@@ -1,436 +0,0 @@
-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
-S=P(N1CC1)(N1CC1)N1CC1,0.00118
-NC(=O)OC=C,0.00142
-ClCOCCl,0.00158
-ClCCN(CCCl)C1=CC=C(CC(OC3=CC=C(C4=C3)[C@]2([H])[C@](CC4)([H])[C@@](CC[C@@H]5OC(CC6=CC=C(N(CCCl)CCCl)C=C6)=O)([H])[C@]5(C)CC2)=O)C=C1,0.00184
-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
-O=C(C[C@@H]([C@@](O)=O)CC(O)=O)O[C@H]([C@@H](C)CCCC)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@@H](N)C)OC(C[C@@H]([C@@](O)=O)CC(O)=O)=O,0.00941
-O=NN1CCCCC1,0.0114
-BrC(CCl)CBr,0.0115
-CN(C(=O)N)N=O,0.0119
-ClC/C=C/CCl,0.0122
-NC1=CC=C(C=C1)C2=CC=CC=C2,0.0124
-C1=CC(=CC=C1COCCl)COCCl,0.0132
-C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5,0.0138
-N=C(N(N=O)C)N[N+](=O)[O-],0.0138
-C(C(COCCl)OCCl)OCCl,0.0145
-CCCCC/C=N/N(C=O)C,0.0149
-CC(C/C=N/N(C=O)C)C,0.0157
-ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl,0.0158
-O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O,0.0159
-O=C1CCO1,0.0172
-N=C(N(CC)N=O)N[N+]([O-])=O,0.0176
-CN(N)C=O,0.0185
-N(C)[N+].S(=O)(=O)([O-])O,0.0189
-ClCCN[P]1(=O)OCCCN1CCCl,0.0194
-S=P(SCN1C(=O)SC(=N1)OC)(OC)OC,0.02
-C1=C2C=CC3=CC=CC=C3C2=CC4=CC=C5C(=C14)C=CC=C5,0.0211
-[K+].C1(=CC=C2C(=N1)N(C=C(C2=O)C([O-])=O)C)/C=C/C3=CC=C(O3)[N+]([O-])=O,0.0212
-ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl,0.0214
-ClCCN(CCCl)[P]1(=O)NCCCO1,0.0228
-O=C1C(=CNC(=O)N1)F,0.0228
-Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,0.0228
-NC3=CC1=C(C=C3)OC2=C1C=CC=C2,0.0231
-CCCC/C=N/N(C=O)C,0.0241
-O=NN1CCN(N=O)CC1,0.025
-CC=NN(C)C=O,0.0251
-CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,0.026
-CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,0.0265
-N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,0.0272
-C(COCCl)OCCl,0.0291
-O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,0.0317
-N(N)(CC)C=O,0.0318
-[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,0.0322
-O=C1C23C4C5C6(C(=O)C7=C(O)C(C)=CC(=C7C(C6=C(C2C5O)O)=O)O)C(C4O)C(=C3C(=O)C8=C1C(O)=C(C)C=C8O)O,0.0324
-[O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O,0.0325
-ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0.0334
-C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,0.034
-O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,0.0357
-ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,0.0361
-NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,0.0373
-ClC1=CC(C2=CC(Cl)=C(N)C=C2)=CC=C1N.Cl.Cl,0.0377
-O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,0.0391
-O=[O+1][O-1],0.0392
-ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,0.0393
-BrCCBr,0.0397
-C1=COC=C1,0.04
-O=C1C(C2=C(C(O)=C3C)C(O)=C(NC(\C(C)=C/C=C/[C@@H]5C)=O)C(/C=N/N4CCN(C)CC4)=C2O)=C3O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]5O,0.0408
-O=C2C(CO)NC(=O)CC(NC(=O)C(CO)NC(=O)C(NC(=O)C1C(Cl)C(Cl)CN12)CC)c3ccccc3,0.0412
-CCCCCNN.[H]Cl,0.0423
-[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,0.0425
-O=[Mo](=O)=O,0.0426
-NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1,0.0437
-NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,0.0449
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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
deleted file mode 100644
index 7c8e38b..0000000
--- a/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv
+++ /dev/null
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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
deleted file mode 100644
index c0e8158..0000000
--- a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv
+++ /dev/null
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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
deleted file mode 100644
index d1583c2..0000000
--- a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv
+++ /dev/null
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