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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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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv
deleted file mode 100644
index 8f8bbf4..0000000
--- a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv
+++ /dev/null
@@ -1,1120 +0,0 @@
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv
deleted file mode 100644
index 333d7a6..0000000
--- a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv
+++ /dev/null
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv
deleted file mode 100644
index 2f5f73a..0000000
--- a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv
deleted file mode 100644
index 835b2b1..0000000
--- a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv
+++ /dev/null
@@ -1,829 +0,0 @@
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv
deleted file mode 100644
index 5136286..0000000
--- a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv
+++ /dev/null
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv
deleted file mode 100644
index e658360..0000000
--- a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv
+++ /dev/null
@@ -1,1505 +0,0 @@
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diff --git a/test/data/EPAFHM.medi_log10.csv b/test/data/EPAFHM.medi_log10.csv
new file mode 100644
index 0000000..f67173b
--- /dev/null
+++ b/test/data/EPAFHM.medi_log10.csv
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diff --git a/test/data/EPAFHM.mini_log10.csv b/test/data/EPAFHM.mini_log10.csv
new file mode 100644
index 0000000..17f9f57
--- /dev/null
+++ b/test/data/EPAFHM.mini_log10.csv
@@ -0,0 +1,16 @@
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diff --git a/test/data/EPAFHM_log10.csv b/test/data/EPAFHM_log10.csv
new file mode 100644
index 0000000..9294f24
--- /dev/null
+++ b/test/data/EPAFHM_log10.csv
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diff --git a/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv b/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv
deleted file mode 100644
index f9606a0..0000000
--- a/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv
+++ /dev/null
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diff --git a/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv b/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv
deleted file mode 100644
index 7bfe9e8..0000000
--- a/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv
+++ /dev/null
@@ -1,1217 +0,0 @@
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diff --git a/test/data/LOAEL_log_mg_corrected_smiles.csv b/test/data/LOAEL_log_mg_corrected_smiles.csv
deleted file mode 100644
index 22e6824..0000000
--- a/test/data/LOAEL_log_mg_corrected_smiles.csv
+++ /dev/null
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diff --git a/test/data/LOAEL_log_mmol_corrected_smiles.csv b/test/data/LOAEL_log_mmol_corrected_smiles.csv
deleted file mode 100644
index 6b85e0f..0000000
--- a/test/data/LOAEL_log_mmol_corrected_smiles.csv
+++ /dev/null
@@ -1,568 +0,0 @@
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-CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C,5.25168418782516
-C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,5.19782165018731
-c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,4.29692796857781
-CN(=CC=C1C(C=C2)=CC=N2C)C=C1,4.86356300300759
-CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,3.52947976153744
-Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,3.5520346361573
-C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,3.82660962776618
-CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3,4.16077781336093
-CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,4.26590014728598
-CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3,3.36087697276960
-CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,3.41107116109321
-CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,3.44975692245790
-c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,4.7231146186285
-CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.85962620215948
-CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.5585962064955
-ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,3.92043344378224
-ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.21460930807761
-ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,6.58082159900658
-C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,6.18288159033454
-C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,4.79154110643314
-CCC(=O)Nc1ccc(Cl)c(Cl)c1,3.45780196740732
-C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],3.32418644119937
-C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,5.14711652367221
-O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,3.77313899543591
-CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,6.55834892852739
-CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,4.46933393793126
-Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,4.86838559832397
-COP(=O)(NC(=O)(C))SC,4.86490452310016
-CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl,5.3796920956126
-CCOP(=S)(OCC)SCCSCC,6.09596779022605
-O=P(O)(O)CCCl,4.0806685706873
-CCCSP(=O)(OCC)SCCC,4.95305958493745
-CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,5.25150573076352
-COP(=S)(OC)Oc1ccc(SC)c(C)c1,5.58722449762503
-OC(=O)C(N)CCP(C)(=O)O,4.71391476838473
-OC(=O)CNCP(O)(O)=O,2.75095321211059
-CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,2.96268235505315
-COP(N)(=O)SC,5.68721882334643
-CC(=CC(=O)OC)OP(=O)(OC)OC,5.80646736824669
-CCOP(=S)(OCC)SCSCC,6.2114833717655
-CCOP(=S)(OCC)SCSC(C)(C)C,6.68189008451404
-S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),5.08988368084419
-CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,5.54479494223028
-CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,4.71993889259734
-CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC,5.8126040303238
-S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.27636313027728
-CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,5.26459183786176
-COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),4.54725636091897
-CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C,4.97007298557879
-CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,5.38203437103643
-O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,3.52552257057249
-CC1=CC(=CC(=C1SC)C)OC(=O)NC,4.38429231462288
-CNC(=O)ON=C(C)SC,3.90904789636717
-CCCOC(=O)NCCCN(C)C,2.44226598159187
-COC(=O)NC1=NC2=CC=CC=C2N1,3.40639632281981
-CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,4.2871938165512
-CNC(=O)CCSCCSP(=O)(OC)OC,5.72599715999116
-N(C(=S)SSC(N(C)C)=S)(C)C,4.30181261256647
-C1=NNC(=N1)N,4.22572249207399
-CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),3.75539000391453
-C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3,6.0669625480302
-O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,4.64721982249128
-N(C(=S)NC1)C1,4.91236296409098
-C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,4.18310948429116
-CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,4.12275865288522
-C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,3.45437537377312
-CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O)O,1.97849569899962
-CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl,4.82156180249896
-CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,3.85415878578584
-C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,4.43418336046643
-CC1=NC=C(N1C)[N+](=O)[O-],3.97352186635665
-CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,4.14059829999974
-CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,5.95429183284051
-COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC,4.04773898332238
-CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,2.81499362006104
-COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,5.1977587356423
-CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O,3.47171656401627
-C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,4.03795195940707
-CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,4.62967091273678
-C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,4.24854678350451
-CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,5.55635182416848
-COP(=S)(OC)Oc1ccc(SC)c(C)c1,5.79134448028095
-C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.56054897737691
-C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.86157897304089
-CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,4.23385066979149
-C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.93578881098946
-c(cccc1)(c1)C=C,2.41559561343340
diff --git a/test/data/boiling_points.ext.sdf b/test/data/boiling_points.ext.sdf
deleted file mode 100644
index e83ba77..0000000
--- a/test/data/boiling_points.ext.sdf
+++ /dev/null
@@ -1,11460 +0,0 @@
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 1.4782 1.4782 1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3904 1.4782 1.4782 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0268 3.1273 1.4782 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0268 0.6534 0.0500 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0277 0.6528 2.9061 Cl 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
-M END
-> <Boiling Point>
-378
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 1.1275 1.1275 1.1275 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9513 1.1275 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4559 2.3710 1.1275 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4559 0.5051 2.2040 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4551 0.5060 0.0500 F 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
-M END
-> <Boiling Point>
-191.7
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 1.4761 1.4761 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2227 1.4761 1.4761 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8939 3.1226 1.4761 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8942 0.6529 0.0500 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8939 0.6526 2.9018 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
-M END
-> <Boiling Point>
-349.8
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 1.1423 1.1423 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4791 1.1423 1.1423 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6964 2.4025 1.1423 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6970 0.5135 0.0500 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6968 0.5112 2.2332 F 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
-M END
-> <Boiling Point>
-145.1
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 0.7815 0.7815 0.7815 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6535 0.7815 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9274 2.6334 0.7815 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9282 0.4651 2.6061 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1840 0.1642 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
-M END
-> <Boiling Point>
-422.3
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 1.1977 1.1977 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0199 1.1977 1.1977 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7337 2.4613 1.1977 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7339 0.6689 0.0500 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8210 0.6357 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
-M END
-> <Boiling Point>
-232.3
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 1.1428 1.1428 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9308 1.1428 1.1428 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6360 2.8567 1.1428 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6712 0.5103 0.0500 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7553 0.6233 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
-M END
-> <Boiling Point>
-282
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 1.5189 1.5189 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2721 1.5189 1.5189 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9635 3.1814 1.5189 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9615 0.7444 0.0500 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1321 0.9815 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
-M END
-> <Boiling Point>
-334.3
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 1.2538 1.2538 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6000 1.2538 1.2538 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8899 2.5498 1.2538 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8899 0.7740 0.0500 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8198 0.6805 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
-M END
-> <Boiling Point>
-191
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 0.9542 0.9542 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8656 0.9542 0.9542 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8062 2.8600 0.9542 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5351 0.5016 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5348 0.5014 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
-M END
-> <Boiling Point>
-370.1
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 0.9443 0.9443 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7022 0.9443 0.9443 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4033 2.6165 0.9443 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5650 0.4228 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5648 0.4225 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
-M END
-> <Boiling Point>
-312.9
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 0.9607 0.9607 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3100 0.9607 0.9607 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6238 2.2670 0.9607 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5856 0.4744 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5854 0.4742 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
-M END
-> <Boiling Point>
-221.5
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 0.9524 0.9524 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9467 0.9524 0.9524 I 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7986 2.9407 0.9524 I 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5253 0.4910 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5250 0.4907 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
-M END
-> <Boiling Point>
-455.2
-
-$$$$
-
- CDK 0203121541
-
- 4 3 0 0 0 0 0 0 0 0999 V2000
- 0.9777 0.9777 0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1799 0.9777 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7548 1.9052 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7546 0.0500 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
-M END
-> <Boiling Point>
-254
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 1.4825 1.4825 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6894 1.4825 1.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9981 2.7436 1.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8185 0.6054 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.7377 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 3 5 1 0 0 0 0
-M END
-> <Boiling Point>
-373.7
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 0.9467 0.9467 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8976 0.9467 0.9467 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6014 1.9810 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6021 0.4308 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6009 0.4285 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
-M END
-> <Boiling Point>
-276.7
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 0.9417 0.9417 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7064 0.9417 0.9417 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5686 1.9702 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5696 0.4283 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5685 0.4266 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
-M END
-> <Boiling Point>
-248.9
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 0.9465 0.9465 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2974 0.9465 0.9465 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5983 1.9813 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5988 0.4294 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5977 0.4286 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
-M END
-> <Boiling Point>
-194.8
-
-$$$$
-
- CDK 0203121541
-
- 5 4 0 0 0 0 0 0 0 0999 V2000
- 0.9446 0.9446 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9720 0.9446 0.9446 I 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5875 1.9778 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5868 0.4284 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5887 0.4291 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
-M END
-> <Boiling Point>
-315.6
-
-$$$$
-
- CDK 0203121541
-
- 6 5 0 0 0 0 0 0 0 0999 V2000
- 0.9552 0.9552 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3502 0.9552 0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6811 2.0137 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5416 0.4724 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5410 0.4718 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6341 0.0500 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 2 6 1 0 0 0 0
-M END
-> <Boiling Point>
-337.8
-
-$$$$
-
- CDK 0203121541
-
- 6 5 0 0 0 0 0 0 0 0999 V2000
- 1.3369 1.3369 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1374 1.3369 1.3369 S 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0104 2.3844 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9039 0.8554 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9035 0.8551 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3622 0.0500 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 2 6 1 0 0 0 0
-M END
-> <Boiling Point>
-279.1
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.5490 1.5490 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1271 1.5490 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9987 3.2379 1.5490 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9938 0.7761 0.0500 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1072 0.8871 2.6397 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6410 0.3057 1.5694 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6430 2.1548 0.4640 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6369 2.1850 2.6194 F 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-276.2
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.2985 1.2985 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9060 1.2985 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3961 2.5469 1.2985 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3956 0.6736 2.3795 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3956 0.6745 0.2171 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8089 0.0500 1.3030 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8083 1.9265 2.3774 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8087 1.9185 0.2148 F 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
-M END
-> <Boiling Point>
-194.9
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.2873 1.2873 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8424 1.2873 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3887 2.9512 1.2873 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3905 0.5046 2.7550 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7514 0.0500 1.2470 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7631 1.8706 2.3843 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7531 1.9478 0.2392 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2295 0.7514 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-301
-
-$$$$
-
- CDK 0203121541
-
- 6 5 0 0 0 0 0 0 0 0999 V2000
- 1.4829 1.4829 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8214 1.4829 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7063 2.9079 1.4829 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7237 0.0734 1.4830 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6221 0.0500 1.4829 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9041 2.4137 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
-M END
-> <Boiling Point>
-360.1
-
-$$$$
-
- CDK 0203121541
-
- 7 6 0 0 0 0 0 0 0 0999 V2000
- 1.6990 1.6990 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2196 1.6990 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8553 2.7202 1.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0949 0.0500 1.7018 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0855 2.5138 3.1242 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0825 2.5097 0.2740 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6994 0.7067 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 7 1 0 0 0 0
-M END
-> <Boiling Point>
-370.8
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.7089 1.7089 1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2187 1.7089 1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8249 3.3576 1.7089 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8423 0.8817 3.1202 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8217 0.8983 0.2710 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1204 0.0500 1.7435 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1206 2.5194 3.1574 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3153 2.2266 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
-M END
-> <Boiling Point>
-433
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.3227 1.3227 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9205 1.3227 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4331 2.5656 1.3227 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4249 0.7020 2.4027 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4311 0.6935 0.2497 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8827 0.0500 1.3695 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8814 1.8853 2.4648 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9104 1.8502 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
-M END
-> <Boiling Point>
-225.1
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.8391 1.8391 1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3024 1.8391 1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2120 3.6435 1.8391 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1997 1.4455 0.0892 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9281 0.1095 2.3559 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9421 1.7145 0.0500 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3642 1.2239 2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7773 2.6534 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 5 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-516.7
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.7205 1.7205 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2265 1.7205 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1145 3.3735 1.7205 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0965 0.9060 0.2967 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0958 0.9059 3.1438 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8045 0.0500 1.7250 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6192 2.2410 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6200 2.2475 2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-403.7
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.7031 1.7031 1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2111 1.7031 1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1141 3.3674 1.7031 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0913 0.9228 0.2485 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7998 0.0500 1.8985 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8227 2.3064 0.1666 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3084 1.1738 2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6067 2.3349 2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 5 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-418.3
-
-$$$$
-
- CDK 0203121541
-
- 6 5 0 0 0 0 0 0 0 0999 V2000
- 1.1190 1.1190 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4557 1.1190 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2515 2.1876 1.1190 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2510 0.0500 1.1194 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5441 0.1991 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5437 2.0387 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
-M END
-> <Boiling Point>
-187.5
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.3024 1.3024 1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8855 1.3024 1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3535 2.5697 1.3024 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3540 0.7766 2.4538 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8348 0.0500 1.4964 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8340 1.9978 2.3601 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8906 1.7226 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2971 0.7432 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-250.1
-
-$$$$
-
- CDK 0203121541
-
- 6 5 0 0 0 0 0 0 0 0999 V2000
- 0.9636 0.9636 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2789 0.9636 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1157 2.6644 0.9636 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3754 0.0500 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3774 1.8789 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9708 0.1228 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 6 1 0 0 0 0
-M END
-> <Boiling Point>
-288.9
-
-$$$$
-
- CDK 0203121541
-
- 7 6 0 0 0 0 0 0 0 0999 V2000
- 1.6868 1.6868 1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1805 1.6868 1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9110 2.6419 1.6868 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8735 0.0500 1.6872 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2782 0.6677 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2970 2.2070 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2966 2.2054 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
-M END
-> <Boiling Point>
-323.9
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.4735 1.4735 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9748 1.4735 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6025 3.1168 1.4735 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6024 0.6515 2.8971 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6024 0.6514 0.0500 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0790 0.4489 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0782 1.9908 2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0788 1.9806 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
-M END
-> <Boiling Point>
-347.2
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.7144 1.7144 1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2199 1.7144 1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7941 3.3906 1.7144 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1298 0.0500 1.5891 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1106 2.3650 3.2391 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3014 2.3128 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6257 1.1938 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6152 1.1980 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-387
-
-$$$$
-
- CDK 0203121541
-
- 6 5 0 0 0 0 0 0 0 0999 V2000
- 0.9776 0.9776 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3103 0.9776 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0205 2.1118 0.9776 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4157 0.0500 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3734 1.8797 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9557 0.0957 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 6 1 0 0 0 0
-M END
-> <Boiling Point>
-200.9
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.1210 1.1210 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6646 1.1210 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2146 2.3565 1.1210 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2164 0.5021 2.1892 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2133 0.5038 0.0500 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7368 0.0944 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7367 1.6371 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7370 1.6311 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
-M END
-> <Boiling Point>
-225.8
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.0607 1.0607 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5355 1.0607 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1603 2.8679 1.0607 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1616 0.6881 2.8289 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6613 0.0500 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6688 1.7057 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6637 1.4314 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0390 0.4424 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-381.1
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.9472 1.9472 1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4280 1.9472 1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8987 3.8438 1.9472 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4777 0.0500 1.9382 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5050 2.4076 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5062 2.4156 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8697 1.4824 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8689 1.4827 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-404.5
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.5271 1.5271 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0284 1.5271 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9248 3.1918 1.5271 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9233 0.7628 0.0500 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1055 0.9938 2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4234 0.5036 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4323 2.0086 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4225 2.0666 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-330.4
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.7329 1.7329 1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2377 1.7329 1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8055 3.4161 1.7329 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1650 0.0500 1.7472 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3237 2.2530 2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3245 2.2381 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6465 1.2201 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6464 1.2199 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-356.6
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.0775 1.0775 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6119 1.0775 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1281 2.3331 1.0775 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1275 0.5393 2.2122 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6972 0.0500 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6683 1.6158 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6975 1.5586 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0359 0.5282 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-247.4
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.3196 1.3196 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8650 1.3196 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3437 2.5891 1.3196 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8412 0.0500 1.3278 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9153 1.8278 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9151 1.8160 0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2694 0.8171 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2692 0.8172 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-283.6
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.2730 1.2730 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7702 1.2730 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5356 2.2208 1.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3515 0.0500 1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8493 0.2601 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8946 1.7993 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8944 1.7974 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2995 0.1399 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 8 1 0 0 0 0
-M END
-> <Boiling Point>
-391.1
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.1125 1.1125 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5213 1.1125 1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1334 2.3326 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3316 2.1964 1.1126 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8576 0.0500 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7055 1.5959 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7053 1.5959 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5593 3.2705 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 8 1 0 0 0 0
-M END
-> <Boiling Point>
-304.9
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.0732 1.0732 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5624 1.0732 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0499 2.9708 1.0732 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6741 0.0500 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6728 1.5892 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6740 1.5835 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0131 0.6188 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0130 0.6191 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-311.5
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.0754 1.0754 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5779 1.0754 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1605 2.7588 1.0754 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6831 0.0500 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6705 1.5856 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6708 1.5830 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9917 0.5683 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9914 0.5685 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-285.4
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.0785 1.0785 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5989 1.0785 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1079 2.3398 1.0785 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6992 0.0500 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6731 1.5866 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6725 1.5869 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0063 0.5765 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0061 0.5768 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-235.4
-
-$$$$
-
- CDK 0203121541
-
- 8 7 0 0 0 0 0 0 0 0999 V2000
- 1.0751 1.0751 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5667 1.0751 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1402 3.0295 1.0751 I 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6788 0.0500 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6757 1.5904 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6767 1.5861 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0057 0.6016 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0054 0.6017 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 8 1 0 0 0 0
-M END
-> <Boiling Point>
-345.4
-
-$$$$
-
- CDK 0203121541
-
- 9 8 0 0 0 0 0 0 0 0999 V2000
- 1.1123 1.1123 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5179 1.1123 1.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0922 2.3952 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8578 0.0500 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7017 1.5980 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7039 1.5980 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1657 2.1931 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8208 2.9626 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8095 2.9711 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 7 1 0 0 0 0
- 3 8 1 0 0 0 0
- 3 9 1 0 0 0 0
-M END
-> <Boiling Point>
-248.3
-
-$$$$
-
- CDK 0203121541
-
- 9 8 0 0 0 0 0 0 0 0999 V2000
- 1.0779 1.0779 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5959 1.0779 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0252 2.4206 1.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6944 0.0500 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6693 1.5860 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6689 1.5853 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9911 0.5516 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9912 0.5524 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9722 2.4016 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 8 1 0 0 0 0
- 3 9 1 0 0 0 0
-M END
-> <Boiling Point>
-351.4
-
-$$$$
-
- CDK 0203121541
-
- 10 9 0 0 0 0 0 0 0 0999 V2000
- 0.9596 0.9596 0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3693 0.9596 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8111 2.4313 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2200 2.4310 1.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6925 0.0510 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7568 0.4240 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7498 0.4330 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4546 2.9529 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3961 2.9717 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4860 3.3401 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 8 1 0 0 0 0
- 3 9 1 0 0 0 0
- 4 10 1 0 0 0 0
-M END
-> <Boiling Point>
-470.5
-
-$$$$
-
- CDK 0203121541
-
- 9 8 0 0 0 0 0 0 0 0999 V2000
- 1.0957 1.0957 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8964 1.0957 1.0957 S 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2862 2.8540 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7644 0.0500 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6687 1.5802 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6671 1.5847 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3779 2.9552 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9047 3.3752 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8936 3.3768 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 7 1 0 0 0 0
- 3 8 1 0 0 0 0
- 3 9 1 0 0 0 0
-M END
-> <Boiling Point>
-310.5
-
-$$$$
-
- CDK 0203121541
-
- 9 8 0 0 0 0 0 0 0 0999 V2000
- 1.0778 1.0778 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5858 1.0778 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1838 2.8027 1.0778 S 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6898 0.0500 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6688 1.5846 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6691 1.5819 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9706 0.5349 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9697 0.5360 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4710 2.5778 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 8 1 0 0 0 0
- 3 9 1 0 0 0 0
-M END
-> <Boiling Point>
-308.2
-
-$$$$
-
- CDK 0203121541
-
- 10 9 0 0 0 0 0 0 0 0999 V2000
- 2.4092 2.4092 2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2127 2.4092 2.4092 S 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8806 4.3174 2.4092 S 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9875 4.9034 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1083 1.3527 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9699 2.9018 3.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9698 2.8644 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4946 5.8769 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5733 4.2510 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0101 5.0568 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 8 1 0 0 0 0
- 4 9 1 0 0 0 0
- 4 10 1 0 0 0 0
-M END
-> <Boiling Point>
-382.9
-
-$$$$
-
- CDK 0203121541
-
- 10 9 0 0 0 0 0 0 0 0999 V2000
- 1.3410 1.3410 1.3410 S 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1681 1.3410 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6393 2.7760 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4653 2.7747 1.4057 S 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1328 0.0500 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5597 0.8029 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5581 0.8041 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2811 3.3037 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2182 3.3243 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6753 4.0652 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 8 1 0 0 0 0
- 3 9 1 0 0 0 0
- 4 10 1 0 0 0 0
-M END
-> <Boiling Point>
-419.2
-
-$$$$
-
- CDK 0203121541
-
- 9 8 0 0 0 0 0 0 0 0999 V2000
- 1.5819 1.5819 1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0634 1.5819 1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8172 2.6782 1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7933 0.0500 1.5819 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1721 0.5632 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1897 2.0999 2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1894 2.0982 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9026 2.6467 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3892 3.6760 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 3 8 1 0 0 0 0
- 3 9 1 0 0 0 0
-M END
-> <Boiling Point>
-295.8
-
-$$$$
-
- CDK 0203121541
-
- 11 10 0 0 0 0 0 0 0 0999 V2000
- 1.7193 1.7193 1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2309 1.7193 1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7898 3.1240 1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1444 0.0500 1.5689 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7901 0.8955 3.1992 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5555 3.0391 1.5990 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3121 2.1551 2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3196 2.3103 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6208 1.1426 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4028 3.7078 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5201 3.6694 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 5 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 6 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
-M END
-> <Boiling Point>
-430
-
-$$$$
-
- CDK 0203121541
-
- 11 10 0 0 0 0 0 0 0 0999 V2000
- 1.7182 1.7182 1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2293 1.7182 1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7958 3.1173 1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1369 0.0500 1.5632 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7837 0.8924 3.2052 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3103 2.1531 2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3215 2.3109 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6168 1.1325 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8920 3.0977 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5156 3.6594 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4355 3.7006 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 5 1 0 0 0 0
- 2 8 1 0 0 0 0
- 3 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
-M END
-> <Boiling Point>
-369.5
-
-$$$$
-
- CDK 0203121541
-
- 10 9 0 0 0 0 0 0 0 0999 V2000
- 1.0787 1.0787 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5836 1.0787 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2310 2.4375 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2329 0.0500 1.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6516 0.0676 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6971 1.6056 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6980 1.6004 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3274 2.3878 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9343 3.0000 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9095 3.0143 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 3 8 1 0 0 0 0
- 3 9 1 0 0 0 0
- 3 10 1 0 0 0 0
-M END
-> <Boiling Point>
-329.4
-
-$$$$
-
- CDK 0203121541
-
- 10 9 0 0 0 0 0 0 0 0999 V2000
- 1.0736 1.0736 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5844 1.0736 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1430 2.4761 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3303 2.7084 1.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6779 0.0500 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6680 1.5835 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6673 1.5819 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9691 0.5210 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9682 0.5237 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4192 3.3081 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 8 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 10 1 0 0 0 0
-M END
-> <Boiling Point>
-321.1
-
-$$$$
-
- CDK 0203121541
-
- 10 10 0 0 0 0 0 0 0 0999 V2000
- 1.2355 1.2355 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7359 1.2355 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5027 2.5116 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3939 1.7193 0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8110 2.1314 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8426 0.3633 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8615 1.1914 2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1845 0.3217 1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4998 2.5843 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9951 3.4840 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 8 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 9 1 0 0 0 0
- 3 10 1 0 0 0 0
-M END
-> <Boiling Point>
-307.6
-
-$$$$
-
- CDK 0203121541
-
- 11 10 0 0 0 0 0 0 0 0999 V2000
- 1.0799 1.0799 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5957 1.0799 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0186 2.4422 1.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3625 2.6559 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5945 3.8402 1.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7014 0.0500 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6694 1.5852 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6697 1.5859 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0007 0.5664 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0002 0.5663 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0865 1.8283 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 11 1 0 0 0 0
-M END
-> <Boiling Point>
-327.5
-
-$$$$
-
- CDK 0203121541
-
- 11 10 0 0 0 0 0 0 0 0999 V2000
- 2.5265 2.5265 2.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0276 2.5265 2.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7700 3.4890 2.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5686 1.2700 2.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9734 1.1345 2.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0980 1.5156 2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1491 3.0532 3.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1489 3.0514 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1070 0.0500 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4195 1.5665 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4280 1.5866 3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 9 1 0 0 0 0
- 5 10 1 0 0 0 0
- 5 11 1 0 0 0 0
-M END
-> <Boiling Point>
-330.1
-
-$$$$
-
- CDK 0203121541
-
- 11 10 0 0 0 0 0 0 0 0999 V2000
- 1.0783 1.0783 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5896 1.0783 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2248 2.4443 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4154 2.7102 1.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4026 3.5182 1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6939 0.0500 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6677 1.5820 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6678 1.5831 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9726 0.5289 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9723 0.5289 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9243 4.3154 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 5 1 0 0 0 0
- 5 11 1 0 0 0 0
-M END
-> <Boiling Point>
-414.3
-
-$$$$
-
- CDK 0203121541
-
- 11 10 0 0 0 0 0 0 0 0999 V2000
- 1.9464 1.9464 1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4453 1.9464 1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9962 3.3551 1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4656 0.0500 1.9323 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4991 2.3976 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4985 2.4103 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8144 1.3861 2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8144 1.3868 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0934 3.3496 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6731 3.9161 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6669 3.9188 2.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 8 1 0 0 0 0
- 3 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
-M END
-> <Boiling Point>
-344.1
-
-$$$$
-
- CDK 0203121541
-
- 11 10 0 0 0 0 0 0 0 0999 V2000
- 1.0723 1.0723 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5811 1.0723 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1630 2.4644 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1325 0.2421 2.5647 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6737 0.0500 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6679 1.5763 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6799 1.5923 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9736 0.4825 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2587 2.4377 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8889 3.0044 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8024 3.0539 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 8 1 0 0 0 0
- 3 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
-M END
-> <Boiling Point>
-308.8
-
-$$$$
-
- CDK 0203121541
-
- 11 10 0 0 0 0 0 0 0 0999 V2000
- 1.0736 1.0736 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5854 1.0736 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1309 2.4833 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9092 2.4099 1.1283 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6781 0.0500 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6676 1.5821 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6682 1.5822 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9693 0.5223 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9663 0.5248 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8362 3.0401 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7803 3.0613 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 8 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
-M END
-> <Boiling Point>
-319.7
-
-$$$$
-
- CDK 0203121541
-
- 11 10 0 0 0 0 0 0 0 0999 V2000
- 1.0699 1.0699 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5682 1.0699 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1874 2.4343 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1159 0.2199 2.8463 I 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6757 0.0500 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6688 1.6553 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6753 1.5006 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9889 0.4172 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2789 2.3728 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9574 2.9716 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8177 3.0417 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 8 1 0 0 0 0
- 3 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
-M END
-> <Boiling Point>
-362.6
-
-$$$$
-
- CDK 0203121541
-
- 11 10 0 0 0 0 0 0 0 0999 V2000
- 1.0746 1.0746 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5885 1.0746 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1318 2.4742 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1594 2.3029 1.0910 I 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6818 0.0500 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6684 1.5825 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6686 1.5824 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9741 0.5261 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9740 0.5280 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8517 3.0494 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8365 3.0561 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 8 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
-M END
-> <Boiling Point>
-375.6
-
-$$$$
-
- CDK 0203121541
-
- 12 11 0 0 0 0 0 0 0 0999 V2000
- 1.0705 1.0705 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5957 1.0705 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1382 2.4985 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0017 0.3483 2.2201 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6665 0.0500 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6623 1.5968 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6863 1.5686 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9707 0.5298 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2361 2.5181 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7837 3.0467 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8143 3.0584 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9447 0.4275 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 8 1 0 0 0 0
- 3 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
-M END
-> <Boiling Point>
-355.4
-
-$$$$
-
- CDK 0203121541
-
- 12 11 0 0 0 0 0 0 0 0999 V2000
- 1.0791 1.0791 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5956 1.0791 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0176 2.4385 1.0791 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4111 2.5950 1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6985 0.0500 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6692 1.5851 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6689 1.5852 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9986 0.5601 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9981 0.5599 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5419 3.6799 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8794 2.1556 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8715 2.1664 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 8 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 10 1 0 0 0 0
- 4 11 1 0 0 0 0
- 4 12 1 0 0 0 0
-M END
-> <Boiling Point>
-280.5
-
-$$$$
-
- CDK 0203121541
-
- 12 11 0 0 0 0 0 0 0 0999 V2000
- 1.0732 1.0732 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5849 1.0732 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1244 2.5020 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5315 2.4297 1.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6765 0.0500 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6668 1.5812 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6666 1.5824 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9682 0.5196 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9644 0.5238 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7900 3.0473 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7485 3.0631 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8466 3.3230 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 8 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
-M END
-> <Boiling Point>
-370.4
-
-$$$$
-
- CDK 0203121541
-
- 13 12 0 0 0 0 0 0 0 0999 V2000
- 1.7976 1.7976 1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3224 1.7976 1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7326 3.1520 1.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8464 1.0432 3.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2380 0.8834 2.8876 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4092 0.7716 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3866 2.2805 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3981 2.3332 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6979 1.3036 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6803 3.1466 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6123 1.5991 3.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3625 0.0500 3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5634 0.5413 3.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 13 1 0 0 0 0
-M END
-> <Boiling Point>
-460.8
-
-$$$$
-
- CDK 0203121541
-
- 13 12 0 0 0 0 0 0 0 0999 V2000
- 1.4215 1.4215 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9483 1.4215 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4657 2.8581 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9971 0.0783 1.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8720 2.7991 1.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0268 1.9395 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0278 1.9575 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3344 0.8696 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3336 0.8735 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1456 3.3930 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0665 3.4235 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 0.0951 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1809 3.6945 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 8 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 13 1 0 0 0 0
-M END
-> <Boiling Point>
-487.6
-
-$$$$
-
- CDK 0203121541
-
- 12 11 0 0 0 0 0 0 0 0999 V2000
- 1.0715 1.0715 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5869 1.0715 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1320 2.4849 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1249 0.0924 2.5367 S 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6679 0.0500 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6637 1.5872 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6822 1.5842 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9521 0.5453 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2300 2.4976 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7876 3.0359 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8041 3.0506 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4139 0.3041 2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 8 1 0 0 0 0
- 3 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
-M END
-> <Boiling Point>
-325.7
-
-$$$$
-
- CDK 0203121541
-
- 12 11 0 0 0 0 0 0 0 0999 V2000
- 1.0744 1.0744 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5878 1.0744 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1319 2.4903 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9556 2.4192 1.1304 S 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6802 0.0500 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6676 1.5829 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6679 1.5829 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9680 0.5218 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9635 0.5231 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7911 3.0329 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7394 3.0535 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2135 3.7007 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 8 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
-M END
-> <Boiling Point>
-340.9
-
-$$$$
-
- CDK 0203121541
-
- 9 9 0 0 0 0 0 0 0 0999 V2000
- 0.9074 0.9074 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2799 0.9074 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6851 2.2904 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5299 3.0317 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4308 2.2004 0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1498 0.1302 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9460 0.0500 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7085 2.6531 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3100 4.0945 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 9 1 0 0 0 0
-M END
-> <Boiling Point>
-304.5
-
-$$$$
-
- CDK 0203121541
-
- 9 9 0 0 0 0 0 0 0 0999 V2000
- 0.9427 0.9427 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3084 0.9427 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8511 2.2725 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8755 3.2283 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2936 2.5409 0.9454 S 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3078 0.0586 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9339 0.0500 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9227 2.4717 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0410 4.3041 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 9 1 0 0 0 0
-M END
-> <Boiling Point>
-357.3
-
-$$$$
-
- CDK 0203121541
-
- 11 11 0 0 0 0 0 0 0 0999 V2000
- 0.9687 0.9687 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4709 0.9687 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9110 2.2332 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7353 3.1672 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5616 2.3437 0.9779 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5356 0.4856 1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5375 0.4972 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0534 0.0500 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9385 2.5905 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6902 3.8078 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6965 3.8113 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 8 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 9 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 10 1 0 0 0 0
- 4 11 1 0 0 0 0
-M END
-> <Boiling Point>
-339
-
-$$$$
-
- CDK 0203121541
-
- 12 11 0 0 0 0 0 0 0 0999 V2000
- 3.2223 3.2223 3.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7112 3.2223 3.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3954 4.3712 3.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4526 1.9377 3.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6613 1.7638 3.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7246 0.7956 3.2439 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7807 2.2181 3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8372 3.7457 4.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8374 3.7473 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4818 4.4194 3.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8973 5.3372 3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3173 0.0500 3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 12 1 0 0 0 0
-M END
-> <Boiling Point>
-434.2
-
-$$$$
-
- CDK 0203121541
-
- 14 13 0 0 0 0 0 0 0 0999 V2000
- 1.7187 1.7187 1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2303 1.7187 1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7983 3.1268 1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3045 3.1206 1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1381 0.0500 1.5688 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7744 0.8838 3.2058 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3111 2.1559 2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3196 2.3093 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6160 1.1336 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3516 3.7018 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4942 3.6530 2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7088 4.1398 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7719 2.5441 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6309 2.6766 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
-M END
-> <Boiling Point>
-397.1
-
-$$$$
-
- CDK 0203121541
-
- 14 13 0 0 0 0 0 0 0 0999 V2000
- 1.5360 1.5360 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0450 1.5360 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6338 2.9372 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1427 2.9337 1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5866 0.7129 3.0355 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0723 3.7712 0.0500 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1429 0.5123 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1300 2.0816 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1438 2.0108 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4415 0.9496 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2503 3.5182 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5403 3.9563 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5460 2.4104 2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5337 2.4307 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 5 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
-M END
-> <Boiling Point>
-392.6
-
-$$$$
-
- CDK 0203121541
-
- 13 12 0 0 0 0 0 0 0 0999 V2000
- 0.9555 0.9555 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4639 0.9555 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0088 2.3741 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5209 2.3803 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2959 0.1630 1.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4570 1.7184 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8718 0.3872 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8059 0.4106 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6197 2.9298 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6366 2.9194 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9143 3.4049 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9366 1.8670 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9197 1.8773 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 2 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 8 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 4 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
-M END
-> <Boiling Point>
-348
-
-$$$$
-
- CDK 0203121541
-
- 13 12 0 0 0 0 0 0 0 0999 V2000
- 2.0555 2.0555 2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5681 2.0555 2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1100 3.4723 2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4815 4.0165 3.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1657 4.1578 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6633 1.0311 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6499 2.5917 2.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6478 2.5323 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9447 1.4974 2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9542 1.5168 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4915 5.2037 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8621 3.6337 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1762 4.1449 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 5 1 0 0 0 0
- 5 11 1 0 0 0 0
- 5 12 1 0 0 0 0
- 5 13 1 0 0 0 0
-M END
-> <Boiling Point>
-352.8
-
-$$$$
-
- CDK 0203121541
-
- 13 12 0 0 0 0 0 0 0 0999 V2000
- 1.9082 1.9082 1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4280 1.9082 1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9619 3.3278 1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9238 1.0669 3.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7317 1.4352 3.8884 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5029 0.8887 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5041 2.3827 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5141 2.4613 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7873 1.3936 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0594 3.3436 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6197 3.8765 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6273 3.8867 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5004 0.0500 3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 13 1 0 0 0 0
-M END
-> <Boiling Point>
-337.3
-
-$$$$
-
- CDK 0203121541
-
- 13 13 0 0 0 0 0 0 0 0999 V2000
- 1.4141 1.4141 1.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8355 1.4141 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3286 2.8624 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0838 3.7076 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9311 2.7048 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1729 0.8490 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1246 0.8443 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1028 3.0265 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8044 3.1260 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1740 4.3004 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9171 4.4432 1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5037 2.6389 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1082 2.9078 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 8 1 0 0 0 0
- 3 9 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 10 1 0 0 0 0
- 4 11 1 0 0 0 0
- 5 12 1 0 0 0 0
- 5 13 1 0 0 0 0
-M END
-> <Boiling Point>
-339.1
-
-$$$$
-
- CDK 0203121541
-
- 14 13 0 0 0 0 0 0 0 0999 V2000
- 1.0739 1.0739 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5866 1.0739 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1277 2.4944 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6291 2.5976 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3009 3.6089 1.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3433 1.4549 0.9842 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6792 0.0500 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6662 1.5817 1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6669 1.5818 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9659 0.5212 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9644 0.5221 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7711 3.0377 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7266 3.0561 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2732 1.6589 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 14 1 0 0 0 0
-M END
-> <Boiling Point>
-436.4
-
-$$$$
-
- CDK 0203121541
-
- 14 13 0 0 0 0 0 0 0 0999 V2000
- 1.0801 1.0801 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5964 1.0801 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0122 2.4419 1.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3481 2.7200 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4920 3.9248 1.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4240 1.6748 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7023 0.0500 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6694 1.5855 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6695 1.5857 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.5657 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9991 0.5645 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4198 2.1370 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3581 1.0170 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3463 1.0491 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 12 1 0 0 0 0
- 6 13 1 0 0 0 0
- 6 14 1 0 0 0 0
-M END
-> <Boiling Point>
-350.2
-
-$$$$
-
- CDK 0203121541
-
- 14 13 0 0 0 0 0 0 0 0999 V2000
- 2.3978 2.3978 2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9182 2.3978 2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4643 3.8162 2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4216 1.6489 3.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3669 1.9523 4.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0172 0.4614 3.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9950 1.3770 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9899 2.9151 3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0108 2.9080 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2769 1.8753 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5613 3.8249 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1089 4.3674 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1476 4.3764 3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2998 0.0500 4.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 14 1 0 0 0 0
-M END
-> <Boiling Point>
-427.7
-
-$$$$
-
- CDK 0203121541
-
- 14 13 0 0 0 0 0 0 0 0999 V2000
- 1.1144 1.1144 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5197 1.1144 1.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1942 2.3078 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3823 2.0673 1.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4995 3.6473 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4644 4.8096 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8660 0.0500 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7014 1.5970 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7036 1.5915 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8480 3.7095 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8204 3.6925 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9233 5.7643 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0951 4.7947 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1365 4.8008 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 10 1 0 0 0 0
- 5 11 1 0 0 0 0
- 6 12 1 0 0 0 0
- 6 13 1 0 0 0 0
- 6 14 1 0 0 0 0
-M END
-> <Boiling Point>
-352.6
-
-$$$$
-
- CDK 0203121541
-
- 14 13 0 0 0 0 0 0 0 0999 V2000
- 1.0740 1.0740 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5859 1.0740 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1197 2.5028 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5430 2.4172 1.1143 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2174 3.5993 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4066 3.3977 1.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6792 0.0500 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6664 1.5811 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6671 1.5819 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9681 0.5213 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9663 0.5241 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8067 3.0492 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7568 3.0687 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6995 4.5687 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 14 1 0 0 0 0
-M END
-> <Boiling Point>
-354
-
-$$$$
-
- CDK 0203121541
-
- 13 13 0 0 0 0 0 0 0 0999 V2000
- 1.8327 1.8327 1.8327 S 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6565 1.8327 1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1248 3.2806 1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0697 4.1454 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6880 3.6219 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0267 1.2886 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0320 1.2802 2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1031 3.3797 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2900 3.6307 2.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2138 4.1248 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1806 5.2059 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9585 3.7984 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2843 4.1290 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 8 1 0 0 0 0
- 3 9 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 10 1 0 0 0 0
- 4 11 1 0 0 0 0
- 5 12 1 0 0 0 0
- 5 13 1 0 0 0 0
-M END
-> <Boiling Point>
-394.3
-
-$$$$
-
- CDK 0203121541
-
- 14 13 0 0 0 0 0 0 0 0999 V2000
- 1.9471 1.9471 1.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4453 1.9471 1.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9976 3.3647 1.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5096 3.3626 1.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4697 0.0500 1.9336 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4987 2.3963 2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4978 2.4103 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8190 1.3853 2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8146 1.3926 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6275 3.9130 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6149 3.9195 2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9085 4.3850 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9091 2.8496 2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9192 2.8548 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 8 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
-M END
-> <Boiling Point>
-374.8
-
-$$$$
-
- CDK 0203121541
-
- 14 13 0 0 0 0 0 0 0 0999 V2000
- 1.1468 1.1468 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6426 1.1468 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2734 2.5122 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7773 2.4407 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1072 0.3787 2.8937 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7564 0.1274 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7467 1.7484 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7457 1.5574 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0768 0.4710 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8406 3.1133 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9993 3.0448 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2271 3.4398 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2177 1.8302 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0778 1.9960 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 5 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
-M END
-> <Boiling Point>
-364.4
-
-$$$$
-
- CDK 0203121541
-
- 14 13 0 0 0 0 0 0 0 0999 V2000
- 1.0733 1.0733 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5852 1.0733 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1394 2.4888 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6509 2.4805 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2347 4.1613 1.0813 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6765 0.0500 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6670 1.5832 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6685 1.5825 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9657 0.5157 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9602 0.5238 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7751 3.0434 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7593 3.0477 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0537 1.9740 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0671 1.9650 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
-M END
-> <Boiling Point>
-351.6
-
-$$$$
-
- CDK 0203121541
-
- 14 13 0 0 0 0 0 0 0 0999 V2000
- 1.1119 1.1119 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6213 1.1119 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2007 2.5147 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7077 2.5027 0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1625 0.2752 2.6068 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7148 0.0889 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7077 1.6229 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7169 1.6232 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0181 0.5236 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7589 3.0887 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8930 3.0450 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1151 3.5210 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1670 1.9297 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0387 2.0510 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 5 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
-M END
-> <Boiling Point>
-341.3
-
-$$$$
-
- CDK 0203121541
-
- 14 13 0 0 0 0 0 0 0 0999 V2000
- 1.9171 1.9171 1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4319 1.9171 1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9950 3.3232 1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9954 1.0854 3.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9610 1.1368 0.3774 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5179 0.8947 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5232 2.4090 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5190 2.4485 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0918 3.3147 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6298 3.8986 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7031 3.8630 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0924 1.0565 3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7016 1.4987 4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6339 0.0500 3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
- 3 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
-M END
-> <Boiling Point>
-323.8
-
-$$$$
-
- CDK 0203121541
-
- 14 13 0 0 0 0 0 0 0 0999 V2000
- 1.8290 1.8290 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3493 1.8290 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8796 3.2526 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8654 1.0591 3.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6314 0.8758 2.9108 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4260 0.8084 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4238 2.3104 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4351 2.3730 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7071 1.3137 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9779 3.2645 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5597 3.7948 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5225 3.8184 2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6310 1.5749 3.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4191 0.0500 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
-M END
-> <Boiling Point>
-342
-
-$$$$
-
- CDK 0203121541
-
- 15 14 0 0 0 0 0 0 0 0999 V2000
- 1.0724 1.0724 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5844 1.0724 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1382 2.4878 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6650 2.4675 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1109 3.8043 1.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6740 0.0500 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6672 1.5829 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6680 1.5824 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9636 0.5158 1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9581 0.5219 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7728 3.0397 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7558 3.0475 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0439 1.9355 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0586 1.9314 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0575 3.7716 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
-M END
-> <Boiling Point>
-390.8
-
-$$$$
-
- CDK 0203121541
-
- 15 14 0 0 0 0 0 0 0 0999 V2000
- 1.0909 1.0909 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6155 1.0909 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1580 2.5307 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6686 2.5534 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0306 0.3604 2.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6888 0.0698 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6821 1.6227 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7046 1.5806 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9953 0.5518 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7238 3.0810 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8123 3.0664 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0647 3.5662 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1097 1.9124 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0358 2.1856 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9479 0.5793 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 5 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
-M END
-> <Boiling Point>
-372.7
-
-$$$$
-
- CDK 0203121541
-
- 15 14 0 0 0 0 0 0 0 0999 V2000
- 1.0787 1.0787 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5958 1.0787 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0123 2.4361 1.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4236 2.5891 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7139 4.0778 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6978 0.0500 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6695 1.5846 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6690 1.5852 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9978 0.5584 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9977 0.5590 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8547 2.1062 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8628 2.0855 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7963 4.2545 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3094 4.5628 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2794 4.5893 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 14 1 0 0 0 0
- 5 15 1 0 0 0 0
-M END
-> <Boiling Point>
-307.6
-
-$$$$
-
- CDK 0203121541
-
- 15 14 0 0 0 0 0 0 0 0999 V2000
- 1.8434 1.8434 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3793 1.8434 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8870 3.2765 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9267 1.0895 3.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4010 0.5574 1.4734 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4507 2.1217 2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4549 2.5878 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7410 1.3386 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9843 3.3078 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5530 3.8239 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5341 3.8316 2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0244 1.0665 3.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6192 1.5552 3.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5744 0.0500 3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4632 0.5500 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 8 1 0 0 0 0
- 3 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
-M END
-> <Boiling Point>
-380.8
-
-$$$$
-
- CDK 0203121541
-
- 15 14 0 0 0 0 0 0 0 0999 V2000
- 1.8380 1.8380 1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3692 1.8380 1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8968 3.2790 1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8980 1.0925 3.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7535 1.1654 0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4350 0.8171 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4511 2.3224 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4354 2.3790 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9947 3.3106 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5588 3.8303 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5429 3.8236 2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9960 1.0797 3.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5503 1.5715 3.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5541 0.0500 3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7012 1.1558 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
- 3 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
-M END
-> <Boiling Point>
-355.6
-
-$$$$
-
- CDK 0203121541
-
- 15 14 0 0 0 0 0 0 0 0999 V2000
- 1.0737 1.0737 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5855 1.0737 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1211 2.5024 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5406 2.4169 1.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1776 3.6661 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6776 0.0500 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6662 1.5820 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6675 1.5823 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9665 0.5205 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9659 0.5235 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8051 3.0492 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7478 3.0711 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2385 3.4063 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9669 4.2378 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9055 4.2702 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 14 1 0 0 0 0
- 5 15 1 0 0 0 0
-M END
-> <Boiling Point>
-312.2
-
-$$$$
-
- CDK 0203121541
-
- 16 15 0 0 0 0 0 0 0 0999 V2000
- 1.4057 1.4057 1.4057 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8163 1.4057 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2748 2.8623 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7926 2.9757 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1866 4.4314 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4038 2.4634 2.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1386 0.5170 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2085 0.8651 2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1820 0.8753 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7701 3.4201 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9688 3.3609 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1130 2.3469 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2714 4.5424 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7068 4.8136 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8869 5.0836 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3336 2.6252 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 8 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 6 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 6 16 1 0 0 0 0
-M END
-> <Boiling Point>
-480.2
-
-$$$$
-
- CDK 0203121541
-
- 16 15 0 0 0 0 0 0 0 0999 V2000
- 0.9588 0.9588 0.9588 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3684 0.9588 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8261 2.4159 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3423 2.4959 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8017 3.9521 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2063 3.9546 1.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6893 0.0512 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7552 0.4232 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7475 0.4273 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4523 2.9330 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3799 2.9580 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7172 1.9908 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7875 1.9415 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4958 4.4455 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3469 4.5241 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4773 4.8616 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 8 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 6 16 1 0 0 0 0
-M END
-> <Boiling Point>
-501.2
-
-$$$$
-
- CDK 0203121541
-
- 16 15 0 0 0 0 0 0 0 0999 V2000
- 1.8549 1.8549 1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3800 1.8549 1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7944 3.2065 1.8549 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9308 1.0518 3.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3120 0.8576 2.8141 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6889 1.7475 4.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4668 0.8295 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4429 2.3215 2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4561 2.4057 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7487 1.3795 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7399 3.1986 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4344 0.0500 3.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6863 0.4833 3.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9825 1.1124 5.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2469 2.6902 4.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6233 1.9872 4.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 6 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 13 1 0 0 0 0
- 6 14 1 0 0 0 0
- 6 15 1 0 0 0 0
- 6 16 1 0 0 0 0
-M END
-> <Boiling Point>
-453.9
-
-$$$$
-
- CDK 0203121541
-
- 16 15 0 0 0 0 0 0 0 0999 V2000
- 1.8494 1.8494 1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3860 1.8494 1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8790 3.3055 1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9298 1.0982 3.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4119 0.5390 1.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2262 3.3109 1.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4560 2.1951 2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4567 2.5389 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7478 1.3408 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2816 3.9249 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7767 3.7551 2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0275 1.1028 3.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5922 1.5441 3.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6038 0.0500 3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4688 0.5473 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5437 4.1937 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 6 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 6 16 1 0 0 0 0
-M END
-> <Boiling Point>
-487.2
-
-$$$$
-
- CDK 0203121541
-
- 15 14 0 0 0 0 0 0 0 0999 V2000
- 1.0733 1.0733 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5853 1.0733 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1372 2.4911 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6536 2.4811 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2547 4.2047 1.0734 S 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6763 0.0500 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6670 1.5831 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6684 1.5824 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9657 0.5153 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9593 0.5232 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7682 3.0426 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7544 3.0458 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0296 1.9426 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0408 1.9284 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5411 3.9759 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
-M END
-> <Boiling Point>
-371.6
-
-$$$$
-
- CDK 0203121541
-
- 15 14 0 0 0 0 0 0 0 0999 V2000
- 2.1429 2.1429 2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6561 2.1429 2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2287 3.5576 2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9191 3.4376 2.8702 S 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2267 4.1657 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7511 1.1177 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7354 2.6551 3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7323 2.6434 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0253 1.5972 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0382 1.5755 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6181 4.1997 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3682 4.6323 2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6168 5.1924 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8365 3.5854 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2063 4.2074 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 14 1 0 0 0 0
- 5 15 1 0 0 0 0
-M END
-> <Boiling Point>
-358.1
-
-$$$$
-
- CDK 0203121541
-
- 15 14 0 0 0 0 0 0 0 0999 V2000
- 1.8268 1.8268 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3496 1.8268 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8742 3.2564 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8722 1.0901 3.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8366 0.9415 0.2696 S 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4240 0.8046 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4366 2.3332 2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4240 2.3492 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9722 3.2846 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5247 3.8150 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5330 3.7986 2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9702 1.0726 3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5319 1.5775 3.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5204 0.0500 3.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1389 1.0070 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
- 3 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
-M END
-> <Boiling Point>
-337.4
-
-$$$$
-
- CDK 0203121541
-
- 15 14 0 0 0 0 0 0 0 0999 V2000
- 1.9826 1.9826 1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5044 1.9826 1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0283 3.4103 1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0253 1.2035 3.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7085 0.5825 2.8360 S 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5763 0.9644 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5766 2.4455 2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5903 2.5445 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8578 1.4706 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1261 3.4319 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7011 3.9497 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6692 3.9755 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0196 1.8396 4.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3566 0.3517 3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9795 0.0500 3.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
-M END
-> <Boiling Point>
-361.6
-
-$$$$
-
- CDK 0203121541
-
- 15 14 0 0 0 0 0 0 0 0999 V2000
- 1.0947 1.0947 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8957 1.0947 1.0947 S 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2673 2.8822 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7699 3.0828 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1200 4.5549 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7612 0.0500 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6674 1.5853 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6694 1.5796 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8345 3.3638 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7890 3.3739 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1961 2.5941 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2416 2.5790 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2073 4.7019 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7452 5.0595 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6941 5.0763 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 14 1 0 0 0 0
- 5 15 1 0 0 0 0
-M END
-> <Boiling Point>
-368.7
-
-$$$$
-
- CDK 0203121541
-
- 12 12 0 0 0 0 0 0 0 0999 V2000
- 1.6268 1.6268 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0617 1.6268 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1088 2.8893 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3356 4.1013 1.6253 S 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5896 2.8907 1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0298 3.2075 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0381 0.7093 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6517 0.7094 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 3.1421 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3433 3.5642 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2805 3.9885 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6332 2.3212 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 2 0 0 0 0
- 1 7 1 0 0 0 0
- 2 5 2 0 0 0 0
- 2 8 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 9 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 10 1 0 0 0 0
- 6 11 1 0 0 0 0
- 6 12 1 0 0 0 0
-M END
-> <Boiling Point>
-385.7
-
-$$$$
-
- CDK 0203121541
-
- 16 15 0 0 0 0 0 0 0 0999 V2000
- 2.8688 2.8688 2.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3886 2.8688 2.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9298 4.2869 2.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8875 2.0658 4.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9856 2.5383 5.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2341 0.6304 3.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4662 1.8476 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4606 3.3559 3.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4762 3.4036 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7441 2.3610 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0270 4.2945 2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5745 4.8423 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6151 4.8429 3.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4564 0.0500 4.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4011 0.1354 3.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1137 0.5782 3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 14 1 0 0 0 0
- 6 15 1 0 0 0 0
- 6 16 1 0 0 0 0
-M END
-> <Boiling Point>
-367.5
-
-$$$$
-
- CDK 0203121541
-
- 16 15 0 0 0 0 0 0 0 0999 V2000
- 1.0730 1.0730 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5848 1.0730 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1404 2.4880 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6590 2.4841 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2184 3.8855 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4059 4.1166 1.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6757 0.0500 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6675 1.5824 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6670 1.5823 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9633 0.5190 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9633 0.5190 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7628 3.0408 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7612 3.0429 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0400 1.9470 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0437 1.9161 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4956 4.7182 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 14 1 0 0 0 0
- 4 15 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 16 1 0 0 0 0
-M END
-> <Boiling Point>
-376.1
-
-$$$$
-
- CDK 0203121541
-
- 16 15 0 0 0 0 0 0 0 0999 V2000
- 2.0900 2.0900 2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6021 2.0900 2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1519 3.5084 2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6680 3.5008 2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3295 3.6550 3.0702 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3023 3.3030 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6938 1.0666 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6847 2.6017 2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6836 2.5966 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9810 1.5400 2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9798 1.5356 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7725 4.0674 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7794 4.0547 2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3968 3.2385 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9308 2.3848 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0471 4.1419 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 14 1 0 0 0 0
- 6 15 1 0 0 0 0
- 6 16 1 0 0 0 0
-M END
-> <Boiling Point>
-375.5
-
-$$$$
-
- CDK 0203121541
-
- 16 15 0 0 0 0 0 0 0 0999 V2000
- 1.0754 1.0754 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5853 1.0754 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2141 2.4556 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7304 2.4400 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3717 3.8069 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5620 3.4803 1.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6840 0.0500 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6687 1.5852 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6688 1.5832 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9657 0.5251 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9645 0.5235 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0848 1.8632 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0508 1.8589 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4662 3.7246 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0735 4.3839 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0975 4.3974 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 2 0 0 0 0
- 4 5 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 5 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 5 16 1 0 0 0 0
-M END
-> <Boiling Point>
-375.1
-
-$$$$
-
- CDK 0203121541
-
- 17 16 0 0 0 0 0 0 0 0999 V2000
- 1.0728 1.0728 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5848 1.0728 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1376 2.4891 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6621 2.4643 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1055 3.8194 1.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4524 4.0107 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7041 5.1905 1.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6753 0.0500 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6674 1.5837 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6682 1.5818 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9637 0.5179 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9598 0.5202 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7708 3.0417 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7533 3.0482 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0469 1.9561 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0648 1.9251 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1616 3.1720 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 15 1 0 0 0 0
- 4 16 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 17 1 0 0 0 0
-M END
-> <Boiling Point>
-379.3
-
-$$$$
-
- CDK 0203121541
-
- 17 16 0 0 0 0 0 0 0 0999 V2000
- 2.0198 2.0198 2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5448 2.0198 2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0965 3.4533 2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5393 3.5183 1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9438 1.3354 3.2183 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0532 0.5538 3.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2699 0.0500 4.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6156 0.9994 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6116 2.5525 2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6336 2.5115 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9177 1.4724 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4728 4.0742 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9862 3.9022 3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9132 4.5499 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1939 2.9206 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6679 3.1451 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6324 0.4300 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 5 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 4 15 1 0 0 0 0
- 4 16 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 17 1 0 0 0 0
-M END
-> <Boiling Point>
-366.5
-
-$$$$
-
- CDK 0203121541
-
- 17 16 0 0 0 0 0 0 0 0999 V2000
- 2.6193 2.6193 2.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1522 2.6193 2.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6711 4.0604 2.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6707 1.8661 3.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5030 1.9346 1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8178 1.7666 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9285 1.1799 0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2166 1.5978 2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2339 3.1182 3.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2153 3.1479 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7681 4.1061 2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3372 4.6089 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2987 4.6013 3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7674 1.8774 3.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2875 2.3259 4.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3480 0.8166 3.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6277 2.1281 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 4 15 1 0 0 0 0
- 4 16 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 17 1 0 0 0 0
-M END
-> <Boiling Point>
-356
-
-$$$$
-
- CDK 0203121541
-
- 17 16 0 0 0 0 0 0 0 0999 V2000
- 1.0801 1.0801 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5967 1.0801 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0124 2.4412 1.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3483 2.7292 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4720 3.9358 1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4274 1.6735 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8200 2.2592 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7022 0.0500 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6694 1.5857 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6697 1.5857 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9991 0.5654 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9988 0.5626 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3040 1.0334 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2712 1.0086 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5756 1.4630 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9817 2.8715 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0149 2.8988 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 13 1 0 0 0 0
- 6 14 1 0 0 0 0
- 7 15 1 0 0 0 0
- 7 16 1 0 0 0 0
- 7 17 1 0 0 0 0
-M END
-> <Boiling Point>
-372.3
-
-$$$$
-
- CDK 0203121541
-
- 17 16 0 0 0 0 0 0 0 0999 V2000
- 1.9498 1.9498 1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4701 1.9498 1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9993 3.3743 1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9748 1.1742 3.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3388 0.8303 2.9424 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0182 0.3115 4.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1512 0.0500 3.6786 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5447 0.9300 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5441 2.4338 2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5565 2.4928 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8281 1.4369 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0966 3.3950 1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6514 3.9241 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6655 3.9327 2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8740 1.7766 4.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3956 0.2421 3.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5506 0.1733 4.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 15 1 0 0 0 0
- 4 16 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 17 1 0 0 0 0
-M END
-> <Boiling Point>
-371.2
-
-$$$$
-
- CDK 0203121541
-
- 17 16 0 0 0 0 0 0 0 0999 V2000
- 3.6725 3.6725 3.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1761 3.6725 3.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9127 4.6396 3.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6931 2.4109 3.6825 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1202 2.2231 3.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3457 0.8278 4.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6597 2.3215 2.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2805 3.1612 4.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2777 4.6965 3.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2806 3.1534 2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6129 2.9836 4.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4192 0.6015 4.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9552 0.7377 5.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8610 0.0500 3.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7360 2.1071 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1705 1.6071 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5172 3.3256 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 7 1 0 0 0 0
- 5 11 1 0 0 0 0
- 6 12 1 0 0 0 0
- 6 13 1 0 0 0 0
- 6 14 1 0 0 0 0
- 7 15 1 0 0 0 0
- 7 16 1 0 0 0 0
- 7 17 1 0 0 0 0
-M END
-> <Boiling Point>
-361.6
-
-$$$$
-
- CDK 0203121541
-
- 17 16 0 0 0 0 0 0 0 0999 V2000
- 1.0740 1.0740 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5870 1.0740 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1268 2.4947 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6333 2.6156 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2652 3.6556 1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3226 1.4363 1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7337 1.4756 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6793 0.0500 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6664 1.5823 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6672 1.5821 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9643 0.5186 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9617 0.5240 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7544 3.0413 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7361 3.0492 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9952 0.4143 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1375 1.9643 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1196 1.9693 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 15 1 0 0 0 0
- 7 16 1 0 0 0 0
- 7 17 1 0 0 0 0
-M END
-> <Boiling Point>
-375.9
-
-$$$$
-
- CDK 0203121541
-
- 17 16 0 0 0 0 0 0 0 0999 V2000
- 2.1089 2.1089 2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6298 2.1089 2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1540 3.5356 2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1440 1.3321 3.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6245 1.0601 3.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5252 1.5282 3.9138 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0057 0.1564 2.3062 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7032 1.0893 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7036 2.5964 3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7144 2.6463 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9820 1.5967 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2515 3.5602 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8058 4.0842 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8165 4.0916 2.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9267 1.8942 4.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6084 0.3655 3.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9517 0.0500 2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 15 1 0 0 0 0
- 4 16 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 7 1 0 0 0 0
- 7 17 1 0 0 0 0
-M END
-> <Boiling Point>
-448.3
-
-$$$$
-
- CDK 0203121541
-
- 17 16 0 0 0 0 0 0 0 0999 V2000
- 2.8972 2.8972 2.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4243 2.8972 2.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9300 4.3399 2.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9287 2.1686 4.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0020 2.1946 1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1729 2.0069 1.3876 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1234 1.7089 0.7634 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4914 1.8770 2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5116 3.4086 3.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4907 3.4158 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0271 4.3837 2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5812 4.8861 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5670 4.8781 3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0257 2.1536 4.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5681 2.6632 5.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5772 1.1293 4.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6027 1.2978 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 4 15 1 0 0 0 0
- 4 16 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 7 1 0 0 0 0
- 7 17 1 0 0 0 0
-M END
-> <Boiling Point>
-437
-
-$$$$
-
- CDK 0203121541
-
- 17 16 0 0 0 0 0 0 0 0999 V2000
- 1.0729 1.0729 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5849 1.0729 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1359 2.4907 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6557 2.4771 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2989 3.8386 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4922 4.0927 1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4899 4.9228 1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6755 0.0500 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6671 1.5828 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6681 1.5824 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9648 0.5159 1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9586 0.5229 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7664 3.0389 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7514 3.0462 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0273 1.9221 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0402 1.9237 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0225 5.7126 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 15 1 0 0 0 0
- 4 16 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 7 1 0 0 0 0
- 7 17 1 0 0 0 0
-M END
-> <Boiling Point>
-458.9
-
-$$$$
-
- CDK 0203121541
-
- 17 16 0 0 0 0 0 0 0 0999 V2000
- 1.0740 1.0740 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5859 1.0740 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1185 2.5039 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5384 2.4164 1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2658 3.5714 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4439 3.2842 1.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6630 4.9433 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6795 0.0500 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6664 1.5816 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6673 1.5821 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9684 0.5218 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9675 0.5243 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8046 3.0487 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7470 3.0712 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4414 5.7172 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0789 5.0816 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9946 5.1168 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 7 1 0 0 0 0
- 7 15 1 0 0 0 0
- 7 16 1 0 0 0 0
- 7 17 1 0 0 0 0
-M END
-> <Boiling Point>
-374.6
-
-$$$$
-
- CDK 0203121541
-
- 17 16 0 0 0 0 0 0 0 0999 V2000
- 1.0731 1.0731 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5851 1.0731 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1407 2.4880 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6604 2.4824 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2092 3.8905 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9850 3.8141 1.1982 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6756 0.0500 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6667 1.5825 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6678 1.5823 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9644 0.5180 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9629 0.5208 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7875 3.0330 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7425 3.0517 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0195 1.9492 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0625 1.9126 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9381 4.4312 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8387 4.4875 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 14 1 0 0 0 0
- 4 15 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
-M END
-> <Boiling Point>
-381.5
-
-$$$$
-
- CDK 0203121541
-
- 18 17 0 0 0 0 0 0 0 0999 V2000
- 2.2134 2.2134 2.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7587 2.2134 2.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2226 3.6707 2.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7377 0.8873 2.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2931 1.5168 3.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2946 1.5180 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8347 2.7407 3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8351 2.7569 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3188 3.7370 2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8651 4.2074 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8562 4.2103 3.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7922 0.9463 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3900 1.5590 3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9123 1.9891 4.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0017 0.4586 3.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3915 1.5607 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0047 0.4594 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9145 1.9906 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 5 1 0 0 0 0
- 2 6 1 0 0 0 0
- 3 9 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 6 16 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
-M END
-> <Boiling Point>
-386.3
-
-$$$$
-
- CDK 0203121541
-
- 18 17 0 0 0 0 0 0 0 0999 V2000
- 1.0792 1.0792 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5956 1.0792 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0231 2.4331 1.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4193 2.5907 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7227 4.0683 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7863 2.1632 2.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6990 0.0500 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6687 1.5808 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6693 1.5894 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0009 0.5514 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9998 0.5691 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9933 1.9755 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7866 4.2694 1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4910 4.3815 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1456 4.7119 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8741 2.1463 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3653 2.8410 3.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4001 1.1532 2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 6 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 6 16 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
-M END
-> <Boiling Point>
-326.1
-
-$$$$
-
- CDK 0203121541
-
- 18 17 0 0 0 0 0 0 0 0999 V2000
- 1.0794 1.0794 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5962 1.0794 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0157 2.4355 1.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4275 2.5831 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7218 4.0803 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2130 4.3278 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6997 0.0500 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6684 1.5853 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6689 1.5848 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9969 0.5576 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9966 0.5580 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8647 2.0799 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8601 2.0980 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2702 4.5671 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2414 4.5568 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4363 5.4022 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6831 3.8872 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7110 3.8972 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 6 16 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
-M END
-> <Boiling Point>
-337
-
-$$$$
-
- CDK 0203121541
-
- 18 17 0 0 0 0 0 0 0 0999 V2000
- 1.8762 1.8762 1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4114 1.8762 1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9245 3.3186 1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4219 3.3682 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9648 1.1237 3.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4339 0.5702 1.5843 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4834 2.2144 2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4883 2.5747 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7732 1.3726 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4121 3.9049 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6574 3.8087 2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8196 4.3773 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9310 2.6852 2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7018 3.0597 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0592 1.2535 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5437 1.4927 4.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7512 0.0500 3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4922 0.5783 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 5 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 18 1 0 0 0 0
-M END
-> <Boiling Point>
-401.9
-
-$$$$
-
- CDK 0203121541
-
- 18 17 0 0 0 0 0 0 0 0999 V2000
- 1.8735 1.8735 1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4058 1.8735 1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9228 3.3315 1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4318 3.4352 1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9320 1.1274 3.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7824 1.1944 0.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4741 0.8516 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4833 2.3541 2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4692 2.4150 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4958 3.8756 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5243 3.8377 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7646 4.4503 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8827 2.7457 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8538 3.1884 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0201 1.2711 3.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4574 1.5005 4.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7353 0.0500 3.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7304 1.1943 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 5 1 0 0 0 0
- 2 6 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 18 1 0 0 0 0
-M END
-> <Boiling Point>
-375.1
-
-$$$$
-
- CDK 0203121541
-
- 18 17 0 0 0 0 0 0 0 0999 V2000
- 2.2051 2.2051 2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7336 2.2051 2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2738 3.6361 2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7793 3.6329 2.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9125 4.3455 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7753 0.8787 2.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8086 2.5966 3.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8294 2.8732 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1151 1.6551 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1180 1.6557 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8016 4.1890 3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1826 4.6537 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0551 3.1676 3.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2927 3.0759 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1534 5.4145 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4472 3.9197 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8329 4.2463 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8286 0.9036 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 18 1 0 0 0 0
-M END
-> <Boiling Point>
-404.4
-
-$$$$
-
- CDK 0203121541
-
- 18 17 0 0 0 0 0 0 0 0999 V2000
- 2.2066 2.2066 2.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7333 2.2066 2.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2852 3.6564 2.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8022 3.6660 2.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8439 4.3858 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1342 1.4656 3.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8035 1.1972 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7957 2.5902 3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8317 2.8496 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1110 1.6734 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8629 4.1851 3.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1856 4.6881 2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1513 3.0840 3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2714 3.2327 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0986 5.4516 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3184 3.9700 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7531 4.3004 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0439 1.6918 3.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 18 1 0 0 0 0
-M END
-> <Boiling Point>
-384.6
-
-$$$$
-
- CDK 0203121541
-
- 18 17 0 0 0 0 0 0 0 0999 V2000
- 1.0726 1.0726 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5847 1.0726 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1390 2.4878 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6645 2.4620 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1074 3.8141 1.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5036 3.9468 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6744 0.0500 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6675 1.5825 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6676 1.5834 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9639 0.5149 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9586 0.5223 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7733 3.0401 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7569 3.0470 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0501 1.9332 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0639 1.9338 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6529 5.0291 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9626 3.4970 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9583 3.5127 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 14 1 0 0 0 0
- 4 15 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 16 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
-M END
-> <Boiling Point>
-343.4
-
-$$$$
-
- CDK 0203121541
-
- 18 17 0 0 0 0 0 0 0 0999 V2000
- 2.5434 2.5434 2.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0550 2.5434 2.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6397 3.9639 2.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1167 3.9335 2.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4793 4.4706 1.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4406 5.8688 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1490 1.5204 2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1357 3.0924 3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1369 3.0089 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4271 2.0091 3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4397 1.9716 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0763 4.6033 3.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5638 4.9360 2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2446 3.5432 3.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7005 3.2961 2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3359 6.0462 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5817 6.2938 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3613 6.3374 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 4 15 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 16 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
-M END
-> <Boiling Point>
-332.1
-
-$$$$
-
- CDK 0203121541
-
- 18 17 0 0 0 0 0 0 0 0999 V2000
- 2.5646 2.5646 2.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0969 2.5646 2.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6218 4.0053 2.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6137 1.8180 3.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4543 1.8848 1.3437 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8299 1.7540 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1608 1.5438 2.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1800 3.0699 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1586 3.0867 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7028 4.0284 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1224 4.6167 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4586 4.4841 3.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7071 1.8774 3.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1894 2.2467 4.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3397 0.7554 3.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8792 1.4834 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3772 2.6930 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2670 0.9569 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 4 15 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 16 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
-M END
-> <Boiling Point>
-328.4
-
-$$$$
-
- CDK 0203121541
-
- 18 17 0 0 0 0 0 0 0 0999 V2000
- 1.4219 1.4219 1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9491 1.4219 1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4827 2.8447 1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0029 2.8628 1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5389 4.2771 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9972 0.0783 1.4083 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0275 1.9397 2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0279 1.9585 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3318 0.8691 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3307 0.8717 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1228 3.3862 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0799 3.4033 2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3652 2.3262 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4066 2.3006 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6360 4.2873 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2315 4.8219 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1806 4.8514 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 0.0960 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 18 1 0 0 0 0
-M END
-> <Boiling Point>
-410.9
-
-$$$$
-
- CDK 0203121541
-
- 18 17 0 0 0 0 0 0 0 0999 V2000
- 1.1108 1.1108 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6355 1.1108 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1788 2.5498 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6960 2.5733 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2430 3.9728 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0509 0.3769 2.2495 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7089 0.0896 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7017 1.6433 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7245 1.5998 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0121 0.5715 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7362 3.1079 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8421 3.0779 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1218 1.9027 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0222 2.1440 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3378 3.9832 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8543 4.6464 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9754 4.4061 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9677 0.5962 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 18 1 0 0 0 0
-M END
-> <Boiling Point>
-392.1
-
-$$$$
-
- CDK 0203121541
-
- 18 17 0 0 0 0 0 0 0 0999 V2000
- 1.3960 1.3960 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9077 1.3960 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4896 2.8167 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9989 2.7786 1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5908 4.1693 1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2162 3.3863 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0020 0.3721 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9895 1.9337 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9890 1.8747 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2827 0.8586 2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2853 0.8302 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9719 3.4386 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1660 2.2590 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5199 2.1690 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6842 4.1377 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3411 4.7396 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2118 4.7411 2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7876 4.1443 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 18 1 0 0 0 0
-M END
-> <Boiling Point>
-388.4
-
-$$$$
-
- CDK 0203121541
-
- 19 18 0 0 0 0 0 0 0 0999 V2000
- 0.9581 0.9581 0.9581 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3674 0.9581 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8275 2.4147 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3450 2.4942 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8179 3.9386 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3430 4.0036 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7105 5.3640 1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6887 0.0500 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7529 0.4209 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7484 0.4291 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4368 2.9379 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3997 2.9539 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7374 1.9630 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7680 1.9589 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4375 4.4662 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3853 4.4807 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7330 3.4983 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7848 3.4899 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6571 5.3870 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 15 1 0 0 0 0
- 5 16 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
- 7 19 1 0 0 0 0
-M END
-> <Boiling Point>
-512.2
-
-$$$$
-
- CDK 0203121541
-
- 18 17 0 0 0 0 0 0 0 0999 V2000
- 1.0943 1.0943 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8953 1.0943 1.0943 S 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2670 2.8817 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7702 3.0784 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1259 4.5580 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6236 4.7623 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7600 0.0500 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6677 1.5816 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6691 1.5838 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8205 3.3663 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8019 3.3707 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2119 2.5795 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2267 2.5844 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6934 5.0546 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6578 5.0552 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8791 5.8294 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0782 4.3015 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1093 4.3217 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 12 1 0 0 0 0
- 4 13 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 6 16 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
-M END
-> <Boiling Point>
-396.6
-
-$$$$
-
- CDK 0203121541
-
- 18 17 0 0 0 0 0 0 0 0999 V2000
- 2.2131 2.2131 2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0142 2.2131 2.2131 S 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4939 4.0132 2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0176 4.0027 2.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9807 4.7212 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9807 4.7218 3.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8884 1.1653 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7823 2.6988 3.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7826 2.6965 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4146 5.0276 2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4179 3.4910 3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4179 3.4964 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3328 5.7620 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3301 4.2286 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8826 4.7472 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3312 5.7630 3.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8824 4.7465 3.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3290 4.2287 4.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 6 1 0 0 0 0
- 4 10 1 0 0 0 0
- 4 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 6 16 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
-M END
-> <Boiling Point>
-372
-
-$$$$
-
- CDK 0203121541
-
- 18 17 0 0 0 0 0 0 0 0999 V2000
- 1.0730 1.0730 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5851 1.0730 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1406 2.4882 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6616 2.4829 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2073 3.8976 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0299 3.8236 1.1705 S 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6756 0.0500 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6663 1.5825 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6679 1.5825 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9632 0.5183 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9631 0.5209 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7838 3.0323 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7399 3.0520 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0164 1.9447 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0592 1.9126 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8755 4.4323 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8073 4.4715 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2912 5.1038 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 14 1 0 0 0 0
- 4 15 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 18 1 0 0 0 0
-M END
-> <Boiling Point>
-399.8
-
-$$$$
-
- CDK 0203121541
-
- 12 12 0 0 0 0 0 0 0 0999 V2000
- 2.4209 2.4209 2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8176 2.4209 2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5154 3.6299 2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8170 4.8392 2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4207 4.8394 2.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7227 3.6299 2.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 3.6296 2.4284 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5838 6.2877 2.4368 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6534 6.2879 2.4269 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1883 3.6304 2.4166 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6537 0.9720 2.4181 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5847 0.9721 2.4168 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 12 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 10 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 9 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 8 1 0 0 0 0
- 6 7 1 0 0 0 0
-M END
-> <Boiling Point>
-582.6
-
-$$$$
-
- CDK 0203121541
-
- 12 12 0 0 0 0 0 0 0 0999 V2000
- 2.0889 2.0889 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4980 2.0889 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3846 3.3089 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0891 4.5293 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4978 4.5292 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2022 3.3089 2.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1650 0.9329 2.0885 F 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4218 0.9331 2.0886 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 3.3089 2.0886 F 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4215 5.6849 2.0906 F 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1655 5.6848 2.0903 F 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5369 3.3092 2.0890 F 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 9 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 10 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 11 1 0 0 0 0
- 6 12 1 0 0 0 0
-M END
-> <Boiling Point>
-353.4
-
-$$$$
-
- CDK 0203121541
-
- 12 12 0 0 0 0 0 0 0 0999 V2000
- 2.4237 2.4237 2.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8128 2.4237 2.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5048 3.6341 2.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8062 4.8431 2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4137 4.8504 2.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7338 3.6357 2.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1836 3.6392 2.4260 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6487 6.2953 2.4200 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 3.6304 2.4193 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8678 1.4796 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3694 1.4799 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8633 5.7983 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 7 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 8 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 12 1 0 0 0 0
- 6 9 1 0 0 0 0
-M END
-> <Boiling Point>
-486.2
-
-$$$$
-
- CDK 0203121541
-
- 12 12 0 0 0 0 0 0 0 0999 V2000
- 2.4015 2.4015 2.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7938 2.4015 2.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5123 3.5950 2.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8285 4.8063 2.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4378 4.8264 2.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7345 3.6233 2.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6206 0.9336 2.4007 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 3.6464 2.4049 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8424 1.4590 2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6076 3.5724 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3875 5.7480 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8930 5.7767 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 10 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 11 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 12 1 0 0 0 0
- 6 8 1 0 0 0 0
-M END
-> <Boiling Point>
-446.2
-
-$$$$
-
- CDK 0203121541
-
- 12 12 0 0 0 0 0 0 0 0999 V2000
- 2.4316 2.4316 2.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8246 2.4316 2.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5113 3.6403 2.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8104 4.8440 2.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4204 4.8474 2.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7298 3.6374 2.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5931 0.9756 2.4327 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 3.6294 2.4299 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3670 1.4797 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6063 3.6447 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3561 5.7935 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8627 5.7903 2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 10 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 11 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 12 1 0 0 0 0
- 6 8 1 0 0 0 0
-M END
-> <Boiling Point>
-453.6
-
-$$$$
-
- CDK 0203121541
-
- 12 12 0 0 0 0 0 0 0 0999 V2000
- 1.8651 1.8651 1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2589 1.8651 1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9419 3.0750 1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2220 4.2682 1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8286 4.2682 1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1452 3.0581 1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0372 0.3975 1.8653 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0508 5.7353 1.8645 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8061 0.9161 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0373 3.0964 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2809 5.2169 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 3.0368 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 10 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 8 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 11 1 0 0 0 0
- 6 12 1 0 0 0 0
-M END
-> <Boiling Point>
-447.2
-
-$$$$
-
- CDK 0203121541
-
- 13 13 0 0 0 0 0 0 0 0999 V2000
- 2.4500 2.4500 2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8403 2.4500 2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5474 3.6467 2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8506 4.8541 2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4612 4.8902 2.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7656 3.6734 2.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4011 3.7637 2.4504 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7119 6.3034 2.4501 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9033 1.5001 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3820 1.4983 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6424 3.6485 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9267 5.8473 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.8819 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 8 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 12 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 13 1 0 0 0 0
-M END
-> <Boiling Point>
-487
-
-$$$$
-
- CDK 0203121541
-
- 13 13 0 0 0 0 0 0 0 0999 V2000
- 2.4510 2.4510 2.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8405 2.4510 2.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5463 3.6504 2.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8670 4.8633 2.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4750 4.8826 2.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7636 3.6723 2.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4006 3.7643 2.4500 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6666 6.3574 2.4487 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9033 1.5015 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3814 1.4989 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6410 3.6403 2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4183 5.8102 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.8824 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 8 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 13 1 0 0 0 0
-M END
-> <Boiling Point>
-447.5
-
-$$$$
-
- CDK 0203121541
-
- 13 13 0 0 0 0 0 0 0 0999 V2000
- 2.4498 2.4498 2.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8386 2.4498 2.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5284 3.6593 2.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8484 4.8764 2.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4613 4.8918 2.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7655 3.6733 2.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4009 3.7622 2.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2154 3.6521 2.4499 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9048 1.4988 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3928 1.5049 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4132 5.8153 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9153 5.8420 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.8803 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 11 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 12 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 13 1 0 0 0 0
-M END
-> <Boiling Point>
-493.1
-
-$$$$
-
- CDK 0203121541
-
- 13 13 0 0 0 0 0 0 0 0999 V2000
- 1.8660 1.8660 1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2681 1.8660 1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9397 3.0811 1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2322 4.2805 1.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8419 4.2707 1.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1458 3.0677 1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2642 0.6369 1.8644 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8222 0.9208 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0346 3.0943 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7723 5.2325 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2885 5.2156 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 3.0681 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3249 0.7728 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 8 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 9 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 10 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 11 1 0 0 0 0
- 6 12 1 0 0 0 0
- 7 13 1 0 0 0 0
-M END
-> <Boiling Point>
-455
-
-$$$$
-
- CDK 0203121541
-
- 14 14 0 0 0 0 0 0 0 0999 V2000
- 2.4862 2.4862 2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8853 2.4862 2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5694 3.6955 2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8751 4.9016 2.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4860 4.9183 2.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7820 3.7093 2.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8890 1.2488 2.4953 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4123 3.8148 2.4794 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4333 1.5370 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6643 3.6967 2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4264 5.8475 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9411 5.8693 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9491 1.3761 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.9381 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 10 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 11 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 12 1 0 0 0 0
- 6 8 1 0 0 0 0
- 7 13 1 0 0 0 0
- 8 14 1 0 0 0 0
-M END
-> <Boiling Point>
-518.7
-
-$$$$
-
- CDK 0203121541
-
- 14 14 0 0 0 0 0 0 0 0999 V2000
- 1.8757 1.8757 1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2772 1.8757 1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9529 3.0898 1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2607 4.2944 1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8593 4.2776 1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1468 3.0717 1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2764 0.6471 1.8768 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2431 5.4978 1.8760 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8301 0.9300 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0481 3.0974 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8015 5.2471 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 3.0636 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3364 0.7780 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3050 5.3537 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 10 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 11 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 8 1 0 0 0 0
- 6 12 1 0 0 0 0
- 7 13 1 0 0 0 0
- 8 14 1 0 0 0 0
-M END
-> <Boiling Point>
-549.7
-
-$$$$
-
- CDK 0203121541
-
- 14 14 0 0 0 0 0 0 0 0999 V2000
- 2.4520 2.4520 2.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8395 2.4520 2.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5257 3.6736 2.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8328 4.8917 2.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4450 4.8915 2.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7587 3.6701 2.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3898 3.7494 2.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8944 3.5934 2.4530 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9106 1.4989 2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3930 1.5063 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3742 5.8449 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8921 5.8376 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.8634 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2354 4.4789 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 11 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 12 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 13 1 0 0 0 0
- 8 14 1 0 0 0 0
-M END
-> <Boiling Point>
-558.2
-
-$$$$
-
- CDK 0203121541
-
- 17 17 0 0 0 0 0 0 0 0999 V2000
- 1.7000 1.7000 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2205 1.7000 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7715 3.1166 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1673 3.9382 2.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6573 3.8909 2.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1570 2.4557 2.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8484 4.6058 3.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3226 0.6595 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3216 2.1550 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6014 1.1519 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5987 1.1476 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5362 3.6222 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8769 3.0960 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2372 4.4604 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3008 4.4053 3.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.4464 2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4512 1.9395 3.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 7 2 0 0 0 0
- 5 6 1 0 0 0 0
- 5 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 6 16 1 0 0 0 0
- 6 17 1 0 0 0 0
-M END
-> <Boiling Point>
-428.9
-
-$$$$
-
- CDK 0203121541
-
- 19 18 0 0 0 0 0 0 0 0999 V2000
- 3.4824 3.4824 3.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9892 3.4824 3.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6346 4.5108 3.4824 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6220 2.1053 3.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1353 2.1258 3.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8682 2.0341 4.4389 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6580 2.2279 2.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0789 2.3133 2.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3590 2.4093 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0647 2.4675 3.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0906 4.0063 4.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0917 4.0002 2.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2720 1.5539 4.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2410 1.5412 2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4500 3.2015 2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5520 1.4175 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4401 2.4864 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9984 1.5281 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8869 3.2911 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 15 1 0 0 0 0
- 8 16 1 0 0 0 0
- 9 17 1 0 0 0 0
- 9 18 1 0 0 0 0
- 9 19 1 0 0 0 0
-M END
-> <Boiling Point>
-454
-
-$$$$
-
- CDK 0203121541
-
- 20 19 0 0 0 0 0 0 0 0999 V2000
- 3.5251 3.5251 3.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0425 3.5251 3.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4406 4.8924 3.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7419 5.2713 3.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7825 6.4816 3.5266 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9981 4.3987 3.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1308 4.8259 3.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7886 3.0565 3.5306 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9257 2.1842 3.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3736 0.7725 3.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1512 2.4934 3.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1124 4.0309 4.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1125 4.0254 2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4411 3.0155 4.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4418 3.0157 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5413 2.3751 2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5488 2.3909 4.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1996 0.0500 3.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7496 0.5810 4.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7607 0.5582 2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 14 1 0 0 0 0
- 2 15 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 16 1 0 0 0 0
- 9 17 1 0 0 0 0
- 10 18 1 0 0 0 0
- 10 19 1 0 0 0 0
- 10 20 1 0 0 0 0
-M END
-> <Boiling Point>
-458.9
-
-$$$$
-
- CDK 0203121541
-
- 19 19 0 0 0 0 0 0 0 0999 V2000
- 1.6985 1.6985 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2185 1.6985 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7699 3.1148 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2260 3.9602 2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6903 3.9045 2.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1566 2.4814 2.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8085 3.6213 4.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3214 2.1370 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3177 0.6595 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5965 1.1380 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5971 1.1500 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8764 3.0891 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5060 3.6168 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5646 5.0166 2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3123 4.4415 3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2999 4.4565 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4184 1.9646 3.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.4978 2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5758 2.7189 4.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 7 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 15 1 0 0 0 0
- 5 16 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
- 7 19 1 0 0 0 0
-M END
-> <Boiling Point>
-434
-
-$$$$
-
- CDK 0203121541
-
- 19 18 0 0 0 0 0 0 0 0999 V2000
- 3.1943 3.1943 3.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7035 3.1943 3.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3258 4.2384 3.1943 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4008 1.8230 3.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9208 1.9688 3.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9817 1.0652 4.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9697 1.0491 1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7808 2.1751 3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8024 3.7134 4.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8026 3.7132 2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4083 0.9848 3.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2686 2.5076 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2770 2.5201 4.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4433 0.0692 4.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2883 1.5991 5.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8923 0.9252 4.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4249 0.0500 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8788 0.9157 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2723 1.5679 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 6 1 0 0 0 0
- 4 7 1 0 0 0 0
- 5 11 1 0 0 0 0
- 5 12 1 0 0 0 0
- 5 13 1 0 0 0 0
- 6 14 1 0 0 0 0
- 6 15 1 0 0 0 0
- 6 16 1 0 0 0 0
- 7 17 1 0 0 0 0
- 7 18 1 0 0 0 0
- 7 19 1 0 0 0 0
-M END
-> <Boiling Point>
-379.4
-
-$$$$
-
- CDK 0203121541
-
- 19 18 0 0 0 0 0 0 0 0999 V2000
- 4.0632 4.0632 4.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5828 4.0632 4.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1269 5.4804 4.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0853 3.2665 5.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1193 3.7358 6.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5144 1.8493 4.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0219 1.0657 6.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6652 3.0400 4.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6566 4.5795 4.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6697 4.5715 3.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9358 3.5527 3.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2240 5.4862 4.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7735 6.0360 3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8130 6.0383 4.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6465 1.3323 4.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2943 1.8909 4.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3128 0.0500 5.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9005 1.5412 6.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2594 0.9741 6.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 15 1 0 0 0 0
- 6 16 1 0 0 0 0
- 7 17 1 0 0 0 0
- 7 18 1 0 0 0 0
- 7 19 1 0 0 0 0
-M END
-> <Boiling Point>
-386.5
-
-$$$$
-
- CDK 0203121541
-
- 19 18 0 0 0 0 0 0 0 0999 V2000
- 1.0729 1.0729 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5851 1.0729 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1406 2.4881 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6603 2.4860 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2129 3.9007 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7200 3.9097 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3678 4.9313 1.2012 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6750 0.0500 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6667 1.5829 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6678 1.5824 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9635 0.5178 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9624 0.5205 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7844 3.0332 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7418 3.0510 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0158 1.9455 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0581 1.9167 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8840 4.4338 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7926 4.4835 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2309 2.9327 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 15 1 0 0 0 0
- 4 16 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 17 1 0 0 0 0
- 5 18 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 19 1 0 0 0 0
-M END
-> <Boiling Point>
-401.5
-
-$$$$
-
- CDK 0203121541
-
- 19 18 0 0 0 0 0 0 0 0999 V2000
- 3.8303 3.8303 3.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3387 3.8303 3.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9721 4.8686 3.8303 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9796 2.4608 3.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4968 2.4760 3.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0587 1.0629 3.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5700 1.0704 3.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4152 2.8141 3.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4366 4.3517 4.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4375 4.3481 2.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6118 1.9101 4.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5943 1.9019 2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8620 3.0130 2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8812 3.0522 4.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7014 0.5304 4.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6650 0.4841 2.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9734 0.0500 3.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9538 1.5561 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9899 1.6085 4.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 14 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 15 1 0 0 0 0
- 6 16 1 0 0 0 0
- 7 17 1 0 0 0 0
- 7 18 1 0 0 0 0
- 7 19 1 0 0 0 0
-M END
-> <Boiling Point>
-400.9
-
-$$$$
-
- CDK 0203121541
-
- 19 18 0 0 0 0 0 0 0 0999 V2000
- 3.5066 3.5066 3.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0188 3.5066 3.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5733 4.9216 3.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0795 5.3985 4.5037 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4523 5.6662 2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0862 7.0456 2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9371 7.7140 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1147 2.4815 3.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1016 4.0229 4.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0956 4.0029 2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3941 2.9438 4.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4047 2.9687 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9025 5.0418 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3741 5.7418 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6260 7.6731 2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1580 6.9696 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3770 8.7193 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4332 7.1427 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8821 7.8221 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 14 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 15 1 0 0 0 0
- 6 16 1 0 0 0 0
- 7 17 1 0 0 0 0
- 7 18 1 0 0 0 0
- 7 19 1 0 0 0 0
-M END
-> <Boiling Point>
-396.6
-
-$$$$
-
- CDK 0203121541
-
- 19 18 0 0 0 0 0 0 0 0999 V2000
- 3.6705 3.6705 3.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1771 3.6705 3.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8163 4.7052 3.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8111 2.2952 3.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1970 2.2151 3.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9099 0.9564 3.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0937 2.2244 1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2853 3.0757 4.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2446 4.6791 3.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2908 3.2227 2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8637 1.9865 4.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1316 1.5657 3.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7968 3.1016 3.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9011 0.8681 3.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0563 0.9576 4.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3451 0.0500 3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0886 2.2077 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5420 1.3522 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5770 3.1235 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 11 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 7 1 0 0 0 0
- 5 13 1 0 0 0 0
- 6 14 1 0 0 0 0
- 6 15 1 0 0 0 0
- 6 16 1 0 0 0 0
- 7 17 1 0 0 0 0
- 7 18 1 0 0 0 0
- 7 19 1 0 0 0 0
-M END
-> <Boiling Point>
-389.6
-
-$$$$
-
- CDK 0203121541
-
- 19 18 0 0 0 0 0 0 0 0999 V2000
- 3.9979 3.9979 3.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5042 3.9979 3.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1462 5.0296 3.9979 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1484 2.6147 4.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4538 2.5754 3.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3685 2.1705 5.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7690 0.7131 5.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6187 3.5824 3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6129 3.3734 4.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5715 5.0027 4.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4340 1.9036 3.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9509 1.6027 3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2892 2.7069 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1513 3.3580 3.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1507 2.8012 5.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4462 2.3407 6.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0720 0.4261 6.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9472 0.0500 5.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6147 0.5132 4.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 6 1 0 0 0 0
- 4 11 1 0 0 0 0
- 5 12 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 14 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 15 1 0 0 0 0
- 6 16 1 0 0 0 0
- 7 17 1 0 0 0 0
- 7 18 1 0 0 0 0
- 7 19 1 0 0 0 0
-M END
-> <Boiling Point>
-390.6
-
-$$$$
-
- CDK 0203121541
-
- 20 19 0 0 0 0 0 0 0 0999 V2000
- 5.1910 5.1910 5.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6937 5.1910 5.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4338 6.1557 5.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2265 3.9358 5.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6478 3.7978 5.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9325 2.2983 5.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4321 2.0481 5.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7426 0.5687 5.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7614 4.1804 5.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8124 5.7185 6.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8130 5.7152 4.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0735 4.2856 4.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0765 4.3001 6.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4626 1.8217 6.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4721 1.8094 4.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8976 2.5144 4.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8939 2.5503 6.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.8253 0.3895 5.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3257 0.0856 6.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3301 0.0500 4.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 12 1 0 0 0 0
- 5 13 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 14 1 0 0 0 0
- 6 15 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 16 1 0 0 0 0
- 7 17 1 0 0 0 0
- 8 18 1 0 0 0 0
- 8 19 1 0 0 0 0
- 8 20 1 0 0 0 0
-M END
-> <Boiling Point>
-399.1
-
-$$$$
-
- CDK 0203121541
-
- 20 19 0 0 0 0 0 0 0 0999 V2000
- 3.6523 3.6523 3.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1563 3.6523 3.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8927 4.6194 3.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6718 2.3895 3.6592 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0963 2.1981 3.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3272 0.8415 4.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6376 2.2021 2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1470 2.1026 2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2605 3.1472 4.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2570 4.6760 3.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2595 3.1278 2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6014 2.9968 4.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3829 0.5534 4.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1142 0.8647 5.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7082 0.0500 3.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2027 1.3572 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3182 3.1217 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5444 1.9706 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6131 3.0031 2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4755 1.2443 2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 7 1 0 0 0 0
- 5 12 1 0 0 0 0
- 6 13 1 0 0 0 0
- 6 14 1 0 0 0 0
- 6 15 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 16 1 0 0 0 0
- 7 17 1 0 0 0 0
- 8 18 1 0 0 0 0
- 8 19 1 0 0 0 0
- 8 20 1 0 0 0 0
-M END
-> <Boiling Point>
-385.1
-
-$$$$
-
- CDK 0203121541
-
- 20 19 0 0 0 0 0 0 0 0999 V2000
- 3.5527 3.5527 3.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0597 3.5527 3.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7786 4.5331 3.5527 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5655 2.2903 3.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9856 2.0054 3.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0176 0.4687 3.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6796 2.5315 2.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6750 2.5255 4.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1209 2.5431 3.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1762 4.0803 4.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1760 4.0778 2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0542 0.1076 3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5131 0.0500 4.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5268 0.0547 2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6910 2.1114 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1337 2.2511 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7810 3.6246 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6955 2.1257 4.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7544 3.6205 4.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1400 2.2195 5.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 7 1 0 0 0 0
- 5 8 1 0 0 0 0
- 6 12 1 0 0 0 0
- 6 13 1 0 0 0 0
- 6 14 1 0 0 0 0
- 7 15 1 0 0 0 0
- 7 16 1 0 0 0 0
- 7 17 1 0 0 0 0
- 8 18 1 0 0 0 0
- 8 19 1 0 0 0 0
- 8 20 1 0 0 0 0
-M END
-> <Boiling Point>
-369.1
-
-$$$$
-
- CDK 0203121541
-
- 20 19 0 0 0 0 0 0 0 0999 V2000
- 1.6968 1.6968 1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2096 1.6968 1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7485 3.1176 1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2557 3.2405 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8815 4.2799 1.8296 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9408 2.0686 1.6236 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3699 2.1091 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8392 0.6721 1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3024 0.6727 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2892 2.2050 2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2902 2.2049 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5870 1.1441 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5850 1.1443 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3872 3.6595 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3449 3.6768 2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7327 2.7291 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7218 2.5739 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9357 0.6347 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4846 0.0500 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4913 0.2009 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 12 1 0 0 0 0
- 2 13 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 14 1 0 0 0 0
- 3 15 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 16 1 0 0 0 0
- 7 17 1 0 0 0 0
- 8 18 1 0 0 0 0
- 8 19 1 0 0 0 0
- 8 20 1 0 0 0 0
-M END
-> <Boiling Point>
-394.6
-
-$$$$
-
- CDK 0203121541
-
- 20 19 0 0 0 0 0 0 0 0999 V2000
- 3.2090 3.2090 3.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7212 3.2090 3.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3067 4.6228 3.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8281 4.5792 3.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4110 5.9411 3.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9212 5.3692 1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2661 6.3917 1.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3518 4.8468 0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8159 2.1851 3.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8025 3.7512 4.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8005 3.6818 2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0911 2.6702 4.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1055 2.6390 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8717 5.1894 4.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0816 3.8758 4.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2977 4.1539 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5000 5.8845 3.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2099 6.6596 2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9960 6.3643 4.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0517 5.3920 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 12 1 0 0 0 0
- 2 13 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 15 1 0 0 0 0
- 4 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 5 18 1 0 0 0 0
- 5 19 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 8 1 0 0 0 0
- 8 20 1 0 0 0 0
-M END
-> <Boiling Point>
-466.9
-
-$$$$
-
- CDK 0203121541
-
- 20 19 0 0 0 0 0 0 0 0999 V2000
- 3.0010 3.0010 3.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5166 3.0010 3.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9460 4.3582 3.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2020 4.6616 2.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3739 5.8532 2.7026 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1720 3.6367 1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0039 4.2376 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0577 3.1142 3.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6229 1.9710 2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5913 3.5026 3.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5900 3.5107 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9260 2.5149 3.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9226 2.4538 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5731 2.7827 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6936 3.4909 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3718 4.5995 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6066 5.0861 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7508 2.3500 2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6615 3.9148 3.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4620 2.6571 3.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 12 1 0 0 0 0
- 2 13 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 6 14 1 0 0 0 0
- 7 15 1 0 0 0 0
- 7 16 1 0 0 0 0
- 7 17 1 0 0 0 0
- 8 18 1 0 0 0 0
- 8 19 1 0 0 0 0
- 8 20 1 0 0 0 0
-M END
-> <Boiling Point>
-383
-
-$$$$
-
- CDK 0203121541
-
- 20 19 0 0 0 0 0 0 0 0999 V2000
- 1.0729 1.0729 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5849 1.0729 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1409 2.4879 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6616 2.4807 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2059 3.8996 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7069 4.0002 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3818 5.0164 1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4160 2.8487 1.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6753 0.0500 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6670 1.5821 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6676 1.5830 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9635 0.5182 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9624 0.5205 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7857 3.0325 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7418 3.0509 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0149 1.9419 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0574 1.9100 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8686 4.4296 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7919 4.4771 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3460 3.0521 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 12 1 0 0 0 0
- 2 13 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 14 1 0 0 0 0
- 3 15 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 16 1 0 0 0 0
- 4 17 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 18 1 0 0 0 0
- 5 19 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 8 1 0 0 0 0
- 8 20 1 0 0 0 0
-M END
-> <Boiling Point>
-478.8
-
-$$$$
-
- CDK 0203121541
-
- 20 19 0 0 0 0 0 0 0 0999 V2000
- 4.6160 4.6160 4.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1183 4.6160 4.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8617 5.5779 4.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6435 3.3566 4.6131 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0646 3.2131 4.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3620 1.7062 4.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7998 1.4746 4.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1325 1.1287 6.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2241 4.0989 5.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2212 5.6400 4.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2242 4.1027 3.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4799 3.6808 3.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5020 3.7287 5.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6855 1.1831 3.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0531 0.4067 4.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9732 1.8285 3.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5109 1.9967 4.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3366 0.0500 6.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7846 1.5994 6.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0955 1.2739 6.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 12 1 0 0 0 0
- 5 13 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 6 14 1 0 0 0 0
- 7 15 1 0 0 0 0
- 7 16 1 0 0 0 0
- 7 17 1 0 0 0 0
- 8 18 1 0 0 0 0
- 8 19 1 0 0 0 0
- 8 20 1 0 0 0 0
-M END
-> <Boiling Point>
-389.8
-
-$$$$
-
- CDK 0203121541
-
- 20 19 0 0 0 0 0 0 0 0999 V2000
- 1.0728 1.0728 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5850 1.0728 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1405 2.4881 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6605 2.4811 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1973 3.9085 1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6193 3.8207 1.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2959 5.0015 1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4835 4.7980 1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6749 0.0500 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6668 1.5824 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6675 1.5822 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9641 0.5184 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9619 0.5209 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7853 3.0323 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7435 3.0504 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0203 1.9439 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0590 1.9132 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9045 4.4398 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8176 4.4918 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7810 5.9715 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 12 1 0 0 0 0
- 2 13 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 14 1 0 0 0 0
- 3 15 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 16 1 0 0 0 0
- 4 17 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 18 1 0 0 0 0
- 5 19 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 20 1 0 0 0 0
-M END
-> <Boiling Point>
-405.5
-
-$$$$
-
- CDK 0203121541
-
- 20 19 0 0 0 0 0 0 0 0999 V2000
- 1.0741 1.0741 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5857 1.0741 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1185 2.5046 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5383 2.4148 1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2769 3.5652 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4493 3.2543 1.1112 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6688 4.9465 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7074 6.0437 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6795 0.0500 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6666 1.5814 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6670 1.5822 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9705 0.5208 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9634 0.5267 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7859 3.0551 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7606 3.0643 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0358 5.0475 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9823 5.0427 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2295 7.0317 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3352 5.9804 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3777 5.9981 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 12 1 0 0 0 0
- 2 13 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 14 1 0 0 0 0
- 3 15 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 16 1 0 0 0 0
- 7 17 1 0 0 0 0
- 8 18 1 0 0 0 0
- 8 19 1 0 0 0 0
- 8 20 1 0 0 0 0
-M END
-> <Boiling Point>
-395.6
-
-$$$$
-
- CDK 0203121541
-
- 21 20 0 0 0 0 0 0 0 0999 V2000
- 1.0797 1.0797 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5968 1.0797 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0153 2.4364 1.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4268 2.5843 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7175 4.0825 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2160 4.3337 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5281 5.8129 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7004 0.0500 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6692 1.5849 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6692 1.5853 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9977 0.5580 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9973 0.5586 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8570 2.1010 1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8676 2.0827 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2835 4.5498 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2212 4.5807 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6467 3.8745 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7115 3.8252 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6101 5.9924 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1503 6.2878 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0756 6.3395 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 15 1 0 0 0 0
- 5 16 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
- 7 19 1 0 0 0 0
- 7 20 1 0 0 0 0
- 7 21 1 0 0 0 0
-M END
-> <Boiling Point>
-365.3
-
-$$$$
-
- CDK 0203121541
-
- 21 20 0 0 0 0 0 0 0 0999 V2000
- 1.5811 1.5811 1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0983 1.5811 1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5214 2.9354 1.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8739 3.1566 2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0620 4.6741 1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0728 2.7077 3.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8858 2.4479 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2016 0.5516 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1702 2.0856 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1712 2.0883 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5024 1.0413 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5004 1.0822 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0581 4.9632 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9665 5.0211 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3216 5.2191 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1241 2.7989 3.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4736 3.3097 4.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7712 1.6553 3.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9081 2.7756 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8552 1.3573 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6974 2.6652 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 6 1 0 0 0 0
- 4 7 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 6 16 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
- 7 19 1 0 0 0 0
- 7 20 1 0 0 0 0
- 7 21 1 0 0 0 0
-M END
-> <Boiling Point>
-346
-
-$$$$
-
- CDK 0203121541
-
- 21 20 0 0 0 0 0 0 0 0999 V2000
- 3.1641 3.1641 3.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6866 3.1641 3.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2464 4.5842 3.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0940 2.4490 4.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4783 2.0883 4.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8207 1.6190 5.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7536 0.9959 3.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7587 2.1444 3.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7540 3.6650 4.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7840 3.6912 2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0701 2.6083 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3384 4.5647 3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0420 5.0875 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8137 5.1963 3.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0694 3.0093 4.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8810 1.3427 5.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6378 2.4041 6.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2299 0.7414 6.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8286 0.8010 3.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2638 0.0500 3.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3745 1.2975 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 7 1 0 0 0 0
- 5 15 1 0 0 0 0
- 6 16 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
- 7 19 1 0 0 0 0
- 7 20 1 0 0 0 0
- 7 21 1 0 0 0 0
-M END
-> <Boiling Point>
-341.5
-
-$$$$
-
- CDK 0203121541
-
- 21 20 0 0 0 0 0 0 0 0999 V2000
- 2.1692 2.1692 2.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6819 2.1692 2.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2618 3.5885 2.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7759 3.5184 2.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3801 4.8469 2.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8939 4.2866 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8350 5.6774 1.0678 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7680 1.1546 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7612 2.5874 3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7801 2.7784 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0539 1.6138 3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0601 1.6134 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8053 4.1530 3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9966 2.7715 3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2685 3.1324 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4557 4.7477 2.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2587 5.6013 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9152 5.2499 3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6231 4.0425 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8947 3.9334 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7475 6.0794 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 14 1 0 0 0 0
- 4 15 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 5 18 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 19 1 0 0 0 0
- 6 20 1 0 0 0 0
- 7 21 1 0 0 0 0
-M END
-> <Boiling Point>
-419.7
-
-$$$$
-
- CDK 0203121541
-
- 21 20 0 0 0 0 0 0 0 0999 V2000
- 1.0725 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5846 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1404 2.4877 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6608 2.4852 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2127 3.9012 1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7392 3.8802 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1876 5.2160 1.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6740 0.0500 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6675 1.5828 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6677 1.5827 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9645 0.5171 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9592 0.5218 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7731 3.0372 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7553 3.0459 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0321 1.9290 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0421 1.9339 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8540 4.4537 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8238 4.4606 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1113 3.3445 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1371 3.3451 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1342 5.1810 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 15 1 0 0 0 0
- 4 16 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 17 1 0 0 0 0
- 5 18 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 19 1 0 0 0 0
- 6 20 1 0 0 0 0
- 7 21 1 0 0 0 0
-M END
-> <Boiling Point>
-430.6
-
-$$$$
-
- CDK 0203121541
-
- 21 20 0 0 0 0 0 0 0 0999 V2000
- 1.0876 1.0876 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6123 1.0876 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1557 2.5263 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6745 2.5437 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2281 3.9475 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7389 3.9577 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0269 0.3539 2.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6850 0.0668 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6784 1.6238 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7012 1.5728 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9901 0.5476 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7256 3.0789 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8086 3.0613 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0871 1.8677 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0143 2.1182 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8139 4.6114 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8828 4.3737 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1345 4.9735 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1782 3.3331 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1109 3.5777 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9396 0.5851 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 14 1 0 0 0 0
- 4 15 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 18 1 0 0 0 0
- 6 19 1 0 0 0 0
- 6 20 1 0 0 0 0
- 7 21 1 0 0 0 0
-M END
-> <Boiling Point>
-413
-
-$$$$
-
- CDK 0203121541
-
- 21 20 0 0 0 0 0 0 0 0999 V2000
- 1.8756 1.8756 1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4118 1.8756 1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9219 3.3184 1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4268 3.3739 1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9664 4.7735 1.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9627 1.1229 3.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4346 0.5659 1.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4835 2.2232 2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4877 2.5661 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7735 1.3715 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4090 3.9053 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6571 3.8106 2.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9173 2.6673 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6775 2.9981 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0508 4.8062 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5043 5.4791 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7785 5.1529 2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0575 1.2465 3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5433 1.4953 4.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7437 0.0500 3.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4910 0.5790 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 18 1 0 0 0 0
- 6 19 1 0 0 0 0
- 6 20 1 0 0 0 0
- 7 21 1 0 0 0 0
-M END
-> <Boiling Point>
-421.2
-
-$$$$
-
- CDK 0203121541
-
- 21 20 0 0 0 0 0 0 0 0999 V2000
- 1.9062 1.9062 1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4331 1.9062 1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9645 3.3518 1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4114 3.4755 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6661 4.8828 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4100 3.1504 2.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8308 1.1722 3.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5033 0.8890 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4997 2.4944 2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5159 2.3337 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8097 1.3627 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3119 3.9549 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8591 3.8025 2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5671 2.7592 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7042 5.0014 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0156 5.1230 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4839 5.6379 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4430 3.2600 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2899 3.8138 3.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2998 2.1157 2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7658 1.3169 3.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 6 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 18 1 0 0 0 0
- 6 19 1 0 0 0 0
- 6 20 1 0 0 0 0
- 7 21 1 0 0 0 0
-M END
-> <Boiling Point>
-404.9
-
-$$$$
-
- CDK 0203121541
-
- 21 20 0 0 0 0 0 0 0 0999 V2000
- 1.0729 1.0729 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5851 1.0729 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1412 2.4878 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6607 2.4829 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1987 3.9104 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6163 3.8229 1.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2559 5.0706 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6746 0.0500 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6669 1.5823 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6674 1.5830 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9636 0.5177 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9628 0.5204 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7872 3.0316 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7406 3.0512 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0164 1.9481 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0621 1.9109 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9067 4.4380 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8055 4.4993 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3149 4.8098 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0677 5.6242 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9645 5.6919 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 15 1 0 0 0 0
- 4 16 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 17 1 0 0 0 0
- 5 18 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 19 1 0 0 0 0
- 7 20 1 0 0 0 0
- 7 21 1 0 0 0 0
-M END
-> <Boiling Point>
-372
-
-$$$$
-
- CDK 0203121541
-
- 22 21 0 0 0 0 0 0 0 0999 V2000
- 0.9577 0.9577 0.9577 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3672 0.9577 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8277 2.4139 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3444 2.4929 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8209 3.9363 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3356 4.0159 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7992 5.4707 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2005 5.4713 1.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6882 0.0500 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7547 0.4216 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7455 0.4255 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4554 2.9324 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3829 2.9576 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7163 1.9835 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7868 1.9387 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4737 4.4374 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3569 4.4984 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6862 3.5247 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8003 3.4461 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5191 5.9499 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3254 6.0574 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4732 6.3779 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 14 1 0 0 0 0
- 4 15 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 18 1 0 0 0 0
- 6 19 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 20 1 0 0 0 0
- 7 21 1 0 0 0 0
- 8 22 1 0 0 0 0
-M END
-> <Boiling Point>
-516.2
-
-$$$$
-
- CDK 0203121541
-
- 22 21 0 0 0 0 0 0 0 0999 V2000
- 2.0645 2.0645 2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5986 2.0645 2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0990 3.5296 2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6169 3.6860 1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9372 4.9355 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1140 1.3050 3.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9793 1.3896 0.8700 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1959 3.7478 3.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6646 1.0425 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6772 2.6068 2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6567 2.5423 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5755 4.0788 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7729 4.0160 3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0315 2.7849 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0200 5.0753 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5021 4.8663 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5398 5.8444 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2117 1.2689 3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7787 1.7906 4.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7491 0.2696 3.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9256 1.4759 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1159 3.9417 3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 8 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 18 1 0 0 0 0
- 6 19 1 0 0 0 0
- 6 20 1 0 0 0 0
- 7 21 1 0 0 0 0
- 8 22 1 0 0 0 0
-M END
-> <Boiling Point>
-470.6
-
-$$$$
-
- CDK 0203121541
-
- 21 20 0 0 0 0 0 0 0 0999 V2000
- 1.0745 1.0745 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5877 1.0745 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1306 2.4901 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9554 2.4398 1.1285 S 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3557 4.2199 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8598 4.3984 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2331 5.8645 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6809 0.0500 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6678 1.5832 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6681 1.5828 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9671 0.5215 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9640 0.5228 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7910 3.0359 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7398 3.0558 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9582 4.6762 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8595 4.7490 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2505 3.9352 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3495 3.8570 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3210 5.9965 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8941 6.3422 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7887 6.4226 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 15 1 0 0 0 0
- 5 16 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
- 7 19 1 0 0 0 0
- 7 20 1 0 0 0 0
- 7 21 1 0 0 0 0
-M END
-> <Boiling Point>
-416
-
-$$$$
-
- CDK 0203121541
-
- 21 20 0 0 0 0 0 0 0 0999 V2000
- 1.1384 1.1384 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6448 1.1384 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2810 2.8523 1.1384 S 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9546 2.6688 1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4838 4.0872 2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8305 1.9953 3.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8867 1.8606 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7504 0.1108 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7281 1.6361 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7304 1.6516 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0437 0.5999 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0332 0.5994 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4740 4.0804 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5865 4.5901 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8196 4.6995 2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8180 1.8027 3.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2636 2.6131 4.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3087 1.0261 3.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8930 1.7952 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5220 0.8325 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9877 2.3138 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 6 1 0 0 0 0
- 4 7 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 14 1 0 0 0 0
- 5 15 1 0 0 0 0
- 6 16 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
- 7 19 1 0 0 0 0
- 7 20 1 0 0 0 0
- 7 21 1 0 0 0 0
-M END
-> <Boiling Point>
-393.6
-
-$$$$
-
- CDK 0203121541
-
- 21 20 0 0 0 0 0 0 0 0999 V2000
- 1.0725 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5845 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1413 2.4869 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6614 2.4822 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2146 3.8993 1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7306 3.8878 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3330 5.6106 1.1309 S 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6743 0.0500 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6674 1.5821 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6678 1.5833 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9642 0.5165 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9605 0.5220 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7734 3.0373 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7548 3.0469 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0289 1.9260 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0457 1.9266 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8550 4.4508 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8214 4.4555 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0943 3.3429 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1280 3.3402 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6193 5.3808 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 15 1 0 0 0 0
- 4 16 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 17 1 0 0 0 0
- 5 18 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 19 1 0 0 0 0
- 6 20 1 0 0 0 0
- 7 21 1 0 0 0 0
-M END
-> <Boiling Point>
-425.8
-
-$$$$
-
- CDK 0203121541
-
- 22 21 0 0 0 0 0 0 0 0999 V2000
- 3.5223 3.5223 3.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0357 3.5223 3.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5746 4.9399 3.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4063 4.8372 3.5480 S 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1356 6.7194 3.6607 S 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3132 7.3619 1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8997 8.7580 2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0923 9.3516 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1290 2.4977 3.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1156 4.0307 4.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1159 4.0298 2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4142 2.9720 4.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4154 2.9694 2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2255 5.4924 2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2032 5.5013 4.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9659 6.7005 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3357 7.3813 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2364 9.4106 2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8676 8.7321 2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5278 10.3571 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7663 8.7393 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1422 9.4367 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 12 1 0 0 0 0
- 2 13 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 14 1 0 0 0 0
- 3 15 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 16 1 0 0 0 0
- 6 17 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 18 1 0 0 0 0
- 7 19 1 0 0 0 0
- 8 20 1 0 0 0 0
- 8 21 1 0 0 0 0
- 8 22 1 0 0 0 0
-M END
-> <Boiling Point>
-469
-
-$$$$
-
- CDK 0203121541
-
- 15 15 0 0 0 0 0 0 0 0999 V2000
- 3.0147 3.0147 3.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4061 3.0147 3.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1083 4.2137 3.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4165 5.4218 3.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0283 5.4291 3.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3195 4.2231 3.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8354 4.2806 3.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.7080 3.0204 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2534 5.1576 4.4387 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2550 5.1500 1.5890 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4712 2.0614 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9470 2.0623 3.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2034 4.2092 3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9661 6.3691 3.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4765 6.3772 3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 15 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 9 1 0 0 0 0
- 7 10 1 0 0 0 0
-M END
-> <Boiling Point>
-486.7
-
-$$$$
-
- CDK 0203121541
-
- 15 15 0 0 0 0 0 0 0 0999 V2000
- 2.2170 2.2170 2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6128 2.2170 2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3067 3.4220 2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6115 4.6267 2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2198 4.6295 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5220 3.4282 2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4723 0.9341 2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3996 0.8510 3.6276 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4284 0.8370 0.7850 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1638 1.2693 2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4017 3.4206 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1601 5.5745 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6722 5.5778 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4253 3.4183 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1482 0.0500 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 13 1 0 0 0 0
- 6 14 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 9 1 0 0 0 0
- 7 15 1 0 0 0 0
-M END
-> <Boiling Point>
-487
-
-$$$$
-
- CDK 0203121541
-
- 15 15 0 0 0 0 0 0 0 0999 V2000
- 3.8088 3.8088 3.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1990 3.8088 3.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8989 5.0105 3.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2072 6.2175 3.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8169 6.2279 3.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1120 5.0211 3.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6317 4.9874 3.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8940 4.0151 3.8020 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9902 6.1818 3.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2582 2.8596 3.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7424 2.8579 3.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9940 5.0068 3.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7582 7.1640 3.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2846 7.1864 3.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 6.0298 3.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 13 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 14 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 9 15 1 0 0 0 0
-M END
-> <Boiling Point>
-522.4
-
-$$$$
-
- CDK 0203121541
-
- 15 15 0 0 0 0 0 0 0 0999 V2000
- 2.4494 2.4494 2.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8367 2.4494 2.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5474 3.6521 2.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8556 4.8670 2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4689 4.8895 2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7669 3.6752 2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4057 3.7669 2.4491 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0280 3.6057 2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7345 4.5892 2.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9017 1.5000 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3774 1.4950 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4170 5.8099 2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9273 5.8424 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.8867 2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4848 2.6011 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 13 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 14 1 0 0 0 0
- 8 9 2 0 0 0 0
- 8 15 1 0 0 0 0
-M END
-> <Boiling Point>
-583.2
-
-$$$$
-
- CDK 0203121541
-
- 15 15 0 0 0 0 0 0 0 0999 V2000
- 2.4515 2.4515 2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8526 2.4515 2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5539 3.6430 2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8696 4.8633 2.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4877 4.8965 2.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7683 3.6844 2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7232 1.1730 2.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5041 1.1279 2.4552 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4177 3.7850 2.4512 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3891 1.4952 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6485 3.6356 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4368 5.8005 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9493 5.8514 2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3118 0.2422 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.8944 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 13 1 0 0 0 0
- 6 9 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 14 1 0 0 0 0
- 9 15 1 0 0 0 0
-M END
-> <Boiling Point>
-469.7
-
-$$$$
-
- CDK 0203121541
-
- 15 15 0 0 0 0 0 0 0 0999 V2000
- 3.0087 3.0087 3.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4005 3.0087 3.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1023 4.2082 3.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4082 5.4149 3.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0199 5.4195 3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3102 4.2141 3.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8238 4.2870 3.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.6867 3.0061 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4653 2.0554 3.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9420 2.0570 3.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1970 4.2051 3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9571 6.3622 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4753 6.3704 3.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4663 4.8349 3.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4671 4.8355 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 13 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 14 1 0 0 0 0
- 7 15 1 0 0 0 0
-M END
-> <Boiling Point>
-452.6
-
-$$$$
-
- CDK 0203121541
-
- 16 16 0 0 0 0 0 0 0 0999 V2000
- 2.4980 2.4980 2.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8968 2.4980 2.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5981 3.6960 2.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9098 4.9057 2.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5210 4.9103 2.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8130 3.7112 2.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8091 1.1634 2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4119 1.3209 2.5716 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4401 1.5464 2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6928 3.6886 2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4625 5.8506 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9772 5.8606 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7171 3.7336 2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0746 0.6199 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1720 0.5572 3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 0.4455 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 10 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 11 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 12 1 0 0 0 0
- 6 13 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 14 1 0 0 0 0
- 7 15 1 0 0 0 0
- 8 16 1 0 0 0 0
-M END
-> <Boiling Point>
-477.9
-
-$$$$
-
- CDK 0203121541
-
- 16 16 0 0 0 0 0 0 0 0999 V2000
- 2.4447 2.4447 2.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8346 2.4447 2.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5426 3.6396 2.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8645 4.8618 2.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4717 4.8842 2.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7693 3.6717 2.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6312 6.1345 2.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4039 3.7698 2.4471 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8953 1.4968 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3745 1.4921 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6379 3.6270 2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9300 5.8380 2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0391 6.9769 2.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5418 6.0654 3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9374 6.3826 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.8892 2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 7 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 12 1 0 0 0 0
- 6 8 1 0 0 0 0
- 7 13 1 0 0 0 0
- 7 14 1 0 0 0 0
- 7 15 1 0 0 0 0
- 8 16 1 0 0 0 0
-M END
-> <Boiling Point>
-475.4
-
-$$$$
-
- CDK 0203121541
-
- 16 16 0 0 0 0 0 0 0 0999 V2000
- 2.4375 2.4375 2.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8266 2.4375 2.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5259 3.6389 2.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8393 4.8484 2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4453 4.8817 2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7489 3.6578 2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3811 3.7232 2.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7235 6.1793 2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8919 1.4868 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3693 1.4867 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6204 3.6342 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4010 5.7899 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.8338 2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0717 6.2678 3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4127 7.0343 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0881 6.2739 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 8 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 13 1 0 0 0 0
- 8 14 1 0 0 0 0
- 8 15 1 0 0 0 0
- 8 16 1 0 0 0 0
-M END
-> <Boiling Point>
-464.2
-
-$$$$
-
- CDK 0203121541
-
- 16 16 0 0 0 0 0 0 0 0999 V2000
- 2.4496 2.4496 2.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8388 2.4496 2.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5478 3.6509 2.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8535 4.8636 2.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4665 4.8855 2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7655 3.6714 2.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0334 3.6451 2.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3996 3.7628 2.4489 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9041 1.4992 2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3798 1.4966 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4111 5.8071 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9250 5.8379 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4476 4.4909 2.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4444 2.7240 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4078 3.7207 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.8805 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 7 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 11 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 12 1 0 0 0 0
- 6 8 1 0 0 0 0
- 7 13 1 0 0 0 0
- 7 14 1 0 0 0 0
- 7 15 1 0 0 0 0
- 8 16 1 0 0 0 0
-M END
-> <Boiling Point>
-475.1
-
-$$$$
-
- CDK 0203121541
-
- 23 22 0 0 0 0 0 0 0 0999 V2000
- 1.1936 1.1936 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7097 1.1936 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1235 2.5561 1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4549 2.8485 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5886 4.0524 1.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5288 1.7896 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9195 2.3572 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7441 2.5805 0.3904 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2094 2.5737 2.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4669 3.1732 2.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4962 3.3070 4.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8163 0.1633 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7833 1.7004 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7827 1.6978 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1106 0.6810 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1139 0.6761 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3334 0.9900 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4759 1.3025 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2909 2.5357 2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5469 4.1566 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4387 3.7724 4.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6759 3.9331 4.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4220 2.3336 4.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 1 14 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 15 1 0 0 0 0
- 2 16 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 19 1 0 0 0 0
- 10 20 1 0 0 0 0
- 11 21 1 0 0 0 0
- 11 22 1 0 0 0 0
- 11 23 1 0 0 0 0
-M END
-> <Boiling Point>
-472
-
-$$$$
-
- CDK 0203121541
-
- 22 21 0 0 0 0 0 0 0 0999 V2000
- 2.3883 2.3883 2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9070 2.3883 2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4623 3.8041 2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4564 1.6289 3.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3112 0.7781 3.4539 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8997 2.0010 4.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7265 0.7836 5.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8099 3.0277 5.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9893 1.3703 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9874 2.8136 3.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9901 2.9802 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2520 1.8796 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5404 3.8082 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9756 4.4229 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3184 4.2989 3.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8902 2.4690 4.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3047 1.0679 6.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0488 0.0500 5.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6829 0.2778 6.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4124 3.3438 6.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8194 2.6303 5.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9006 3.9256 4.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 3 15 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 6 16 1 0 0 0 0
- 7 17 1 0 0 0 0
- 7 18 1 0 0 0 0
- 7 19 1 0 0 0 0
- 8 20 1 0 0 0 0
- 8 21 1 0 0 0 0
- 8 22 1 0 0 0 0
-M END
-> <Boiling Point>
-397.6
-
-$$$$
-
- CDK 0203121541
-
- 22 21 0 0 0 0 0 0 0 0999 V2000
- 1.0725 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5846 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1396 2.4878 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6598 2.4853 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2137 3.9008 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7321 3.8975 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2924 5.2983 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4801 5.5286 1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6742 0.0500 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6674 1.5825 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6676 1.5825 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9646 0.5176 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9604 0.5218 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7714 3.0366 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7520 3.0464 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0299 1.9299 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0440 1.9315 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8543 4.4508 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8177 4.4590 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0973 3.3453 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1304 3.3384 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5702 6.1319 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 12 1 0 0 0 0
- 2 13 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 14 1 0 0 0 0
- 3 15 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 16 1 0 0 0 0
- 4 17 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 18 1 0 0 0 0
- 5 19 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 20 1 0 0 0 0
- 6 21 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 22 1 0 0 0 0
-M END
-> <Boiling Point>
-426
-
-$$$$
-
- CDK 0203121541
-
- 22 21 0 0 0 0 0 0 0 0999 V2000
- 1.0848 1.0848 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5923 1.0848 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2235 2.4598 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7407 2.4535 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2922 3.8706 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8109 3.8709 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3658 5.2773 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2307 0.0500 1.0839 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6598 0.0727 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7009 1.6096 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7022 1.6051 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8659 3.0011 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8221 3.0239 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0955 1.9121 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1396 1.8851 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9597 4.4026 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8744 4.4483 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1439 3.3306 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2280 3.2992 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4618 5.2725 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0871 5.8246 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9950 5.8580 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 8 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 14 1 0 0 0 0
- 4 15 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 18 1 0 0 0 0
- 6 19 1 0 0 0 0
- 7 20 1 0 0 0 0
- 7 21 1 0 0 0 0
- 7 22 1 0 0 0 0
-M END
-> <Boiling Point>
-424
-
-$$$$
-
- CDK 0203121541
-
- 22 21 0 0 0 0 0 0 0 0999 V2000
- 1.0738 1.0738 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5863 1.0738 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1344 2.4896 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6471 2.5751 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1836 3.9909 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6939 4.0957 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1502 5.5351 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3626 1.5963 1.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6782 0.0500 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6659 1.5816 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6668 1.5819 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9656 0.5194 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9658 0.5226 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7856 3.0305 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7274 3.0534 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8400 4.4512 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7021 4.5795 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0338 3.6436 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1740 3.4970 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2417 5.6096 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8661 5.9964 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7142 6.1480 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 12 1 0 0 0 0
- 2 13 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 14 1 0 0 0 0
- 3 15 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 8 2 0 0 0 0
- 5 6 1 0 0 0 0
- 5 16 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 18 1 0 0 0 0
- 6 19 1 0 0 0 0
- 7 20 1 0 0 0 0
- 7 21 1 0 0 0 0
- 7 22 1 0 0 0 0
-M END
-> <Boiling Point>
-417.2
-
-$$$$
-
- CDK 0203121541
-
- 22 22 0 0 0 0 0 0 0 0999 V2000
- 2.2129 2.2129 2.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7554 2.2129 2.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3318 3.6187 2.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8000 4.4373 3.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2823 4.4990 3.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6749 3.1071 3.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6565 2.6593 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8456 0.8550 2.4575 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1237 1.6620 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1285 1.6515 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4367 3.5658 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0981 4.1291 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1365 3.9944 4.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2245 5.4592 3.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9029 5.0816 4.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9509 5.0506 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8902 2.6216 4.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5709 3.1788 3.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5581 2.6769 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0008 3.6696 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9792 1.9852 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8982 0.8281 2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 11 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 13 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 15 1 0 0 0 0
- 5 16 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
- 7 19 1 0 0 0 0
- 7 20 1 0 0 0 0
- 7 21 1 0 0 0 0
- 8 22 1 0 0 0 0
-M END
-> <Boiling Point>
-441.2
-
-$$$$
-
- CDK 0203121541
-
- 22 21 0 0 0 0 0 0 0 0999 V2000
- 2.3889 2.3889 2.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8963 2.3889 2.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5260 3.7629 2.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0451 3.7648 2.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5943 5.1815 2.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0967 5.1964 2.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2573 5.7120 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5355 1.3545 2.3897 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9639 1.3768 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0050 2.9118 3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0055 2.9108 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1739 4.3200 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1347 4.3261 3.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4175 3.3336 3.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4352 3.1061 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1154 5.8468 2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5084 6.2044 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3556 4.8694 3.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6153 4.5295 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4781 6.7827 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8196 5.1896 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1839 5.5696 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 8 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 14 1 0 0 0 0
- 4 15 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 7 1 0 0 0 0
- 5 16 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
- 6 19 1 0 0 0 0
- 7 20 1 0 0 0 0
- 7 21 1 0 0 0 0
- 7 22 1 0 0 0 0
-M END
-> <Boiling Point>
-418
-
-$$$$
-
- CDK 0203121541
-
- 23 22 0 0 0 0 0 0 0 0999 V2000
- 1.0728 1.0728 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5848 1.0728 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1363 2.4895 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6620 2.4637 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0964 3.8182 1.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4366 4.0849 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5772 5.2896 1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4989 3.0131 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9005 3.5781 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6753 0.0500 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6675 1.5832 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6681 1.5825 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9638 0.5170 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9593 0.5220 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7691 3.0411 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7536 3.0491 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0461 1.9370 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0613 1.9397 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3427 2.3815 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3546 2.3443 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6443 2.7715 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0953 4.1793 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0803 4.2242 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 13 1 0 0 0 0
- 2 14 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 15 1 0 0 0 0
- 3 16 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 17 1 0 0 0 0
- 4 18 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 19 1 0 0 0 0
- 8 20 1 0 0 0 0
- 9 21 1 0 0 0 0
- 9 22 1 0 0 0 0
- 9 23 1 0 0 0 0
-M END
-> <Boiling Point>
-419.8
-
-$$$$
-
- CDK 0203121541
-
- 23 22 0 0 0 0 0 0 0 0999 V2000
- 4.5018 4.5018 4.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0226 4.5018 4.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5469 5.9283 4.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5359 3.7234 5.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0182 3.4350 5.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9229 3.9872 6.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3078 2.4142 4.7588 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6763 2.0532 4.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6849 0.9259 3.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0977 3.4822 4.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0966 4.9733 5.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1071 5.0561 3.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3748 3.9894 3.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6446 5.9530 4.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2047 6.4748 3.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2035 6.4863 5.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3379 4.2916 6.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9839 2.7669 5.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2470 2.9294 4.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1173 1.7372 5.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7163 0.6031 3.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1229 0.0500 3.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2491 1.2314 2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 3 15 1 0 0 0 0
- 3 16 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 17 1 0 0 0 0
- 4 18 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 19 1 0 0 0 0
- 8 20 1 0 0 0 0
- 9 21 1 0 0 0 0
- 9 22 1 0 0 0 0
- 9 23 1 0 0 0 0
-M END
-> <Boiling Point>
-407.5
-
-$$$$
-
- CDK 0203121541
-
- 23 22 0 0 0 0 0 0 0 0999 V2000
- 1.0725 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5845 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1398 2.4877 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6601 2.4857 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2103 3.9037 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7293 3.8903 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3728 5.2523 1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5658 5.5056 1.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5635 6.3362 1.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6742 0.0500 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6674 1.5827 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6677 1.5826 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9641 0.5167 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9601 0.5221 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7713 3.0376 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7532 3.0468 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0288 1.9295 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0442 1.9321 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8487 4.4516 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8142 4.4600 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0910 3.3345 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1231 3.3354 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0956 7.1263 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 13 1 0 0 0 0
- 2 14 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 15 1 0 0 0 0
- 3 16 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 17 1 0 0 0 0
- 4 18 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 19 1 0 0 0 0
- 5 20 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 21 1 0 0 0 0
- 6 22 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 9 23 1 0 0 0 0
-M END
-> <Boiling Point>
-496.2
-
-$$$$
-
- CDK 0203121541
-
- 23 22 0 0 0 0 0 0 0 0999 V2000
- 1.0726 1.0726 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5847 1.0726 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1406 2.4878 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6607 2.4824 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2142 3.8982 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7387 3.8702 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1849 5.2241 1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5330 5.4120 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7865 6.5915 1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6744 0.0500 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6673 1.5819 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6678 1.5834 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9635 0.5177 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9605 0.5195 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7727 3.0390 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7537 3.0469 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0281 1.9262 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0427 1.9276 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8585 4.4520 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8234 4.4567 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1149 3.3610 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1478 3.3294 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2407 4.5709 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 13 1 0 0 0 0
- 2 14 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 15 1 0 0 0 0
- 3 16 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 17 1 0 0 0 0
- 4 18 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 19 1 0 0 0 0
- 5 20 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 21 1 0 0 0 0
- 6 22 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 2 0 0 0 0
- 8 23 1 0 0 0 0
-M END
-> <Boiling Point>
-428.6
-
-$$$$
-
- CDK 0203121541
-
- 23 22 0 0 0 0 0 0 0 0999 V2000
- 2.2039 2.2039 2.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7168 2.2039 2.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2571 3.6243 2.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7643 3.7451 2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3946 4.7867 2.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4465 2.5662 2.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8745 2.6056 2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3424 1.1528 2.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8527 1.0891 2.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8093 1.1799 2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7961 2.7120 3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7970 2.7117 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0956 1.6477 3.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0889 1.6544 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8854 4.1708 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8683 4.1785 3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2420 3.1331 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2314 3.1621 3.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9406 0.6351 3.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9365 0.6000 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2046 0.0500 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2780 1.5599 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2818 1.6004 3.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 13 1 0 0 0 0
- 2 14 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 15 1 0 0 0 0
- 3 16 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 17 1 0 0 0 0
- 7 18 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 19 1 0 0 0 0
- 8 20 1 0 0 0 0
- 9 21 1 0 0 0 0
- 9 22 1 0 0 0 0
- 9 23 1 0 0 0 0
-M END
-> <Boiling Point>
-416.5
-
-$$$$
-
- CDK 0203121541
-
- 24 23 0 0 0 0 0 0 0 0999 V2000
- 1.0726 1.0726 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5845 1.0726 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1414 2.4874 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6610 2.4857 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2163 3.9006 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7345 3.8969 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2758 5.3241 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6799 5.2494 1.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6745 0.0500 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6670 1.5829 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6679 1.5827 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9627 0.5184 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9620 0.5199 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7841 3.0324 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7412 3.0505 1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0170 1.9449 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0590 1.9158 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8818 4.4300 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7956 4.4785 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0727 3.3720 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1505 3.3150 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9863 5.8392 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8618 5.9170 1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9979 6.1416 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 12 1 0 0 0 0
- 2 13 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 14 1 0 0 0 0
- 3 15 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 16 1 0 0 0 0
- 4 17 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 18 1 0 0 0 0
- 5 19 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 20 1 0 0 0 0
- 6 21 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 22 1 0 0 0 0
- 7 23 1 0 0 0 0
- 8 24 1 0 0 0 0
-M END
-> <Boiling Point>
-449.5
-
-$$$$
-
- CDK 0203121541
-
- 24 23 0 0 0 0 0 0 0 0999 V2000
- 1.1502 1.1502 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6744 1.1502 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2192 2.5885 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7344 2.6071 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2916 4.0091 1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8083 4.0196 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3642 5.4163 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0899 0.4178 2.2905 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7482 0.1289 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7409 1.6808 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7636 1.6413 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0538 0.6103 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7612 3.1547 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9002 3.1099 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1716 1.9217 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0433 2.1917 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8539 4.6848 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9802 4.4246 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2438 3.3478 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1214 3.5986 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4592 5.4199 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9812 6.0962 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0988 5.8474 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0085 0.6337 2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 8 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 15 1 0 0 0 0
- 4 16 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 17 1 0 0 0 0
- 5 18 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 19 1 0 0 0 0
- 6 20 1 0 0 0 0
- 7 21 1 0 0 0 0
- 7 22 1 0 0 0 0
- 7 23 1 0 0 0 0
- 8 24 1 0 0 0 0
-M END
-> <Boiling Point>
-432.4
-
-$$$$
-
- CDK 0203121541
-
- 24 23 0 0 0 0 0 0 0 0999 V2000
- 2.3959 2.3959 2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9229 2.3959 2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4563 3.8178 2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9767 3.8439 2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5095 5.2677 2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0145 5.2995 2.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1441 5.8125 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9702 1.0524 2.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0016 2.9233 3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0027 2.9223 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3056 1.8482 3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3080 1.8409 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0821 4.3782 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0682 4.3690 3.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3652 3.4044 3.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3666 3.2000 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0328 5.9157 2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4099 6.3162 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2923 4.9549 3.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5337 4.6561 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3665 6.8834 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6916 5.2975 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0675 5.6703 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0232 1.0707 2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 15 1 0 0 0 0
- 4 16 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 7 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 18 1 0 0 0 0
- 6 19 1 0 0 0 0
- 6 20 1 0 0 0 0
- 7 21 1 0 0 0 0
- 7 22 1 0 0 0 0
- 7 23 1 0 0 0 0
- 8 24 1 0 0 0 0
-M END
-> <Boiling Point>
-445.2
-
-$$$$
-
- CDK 0203121541
-
- 24 23 0 0 0 0 0 0 0 0999 V2000
- 1.0725 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5844 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1418 2.4868 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6625 2.4811 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2192 3.8956 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7399 3.8862 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2909 5.2989 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1106 5.2228 1.2104 S 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6742 0.0500 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6665 1.5827 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6678 1.5820 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9642 0.5145 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9581 0.5224 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7757 3.0375 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7580 3.0449 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0314 1.9371 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0459 1.9146 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8719 4.4290 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8138 4.4707 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0846 3.3595 2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1447 3.3031 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9810 5.8148 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8721 5.8920 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3777 6.5004 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 12 1 0 0 0 0
- 2 13 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 14 1 0 0 0 0
- 3 15 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 16 1 0 0 0 0
- 4 17 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 18 1 0 0 0 0
- 5 19 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 20 1 0 0 0 0
- 6 21 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 22 1 0 0 0 0
- 7 23 1 0 0 0 0
- 8 24 1 0 0 0 0
-M END
-> <Boiling Point>
-450.1
-
-$$$$
-
- CDK 0203121541
-
- 19 19 0 0 0 0 0 0 0 0999 V2000
- 2.9304 2.9304 2.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3166 2.9304 2.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0208 4.1429 2.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3082 5.3616 2.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9133 5.3514 2.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2245 4.1379 2.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7422 4.1653 2.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 3.1723 2.9446 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0159 6.5580 2.8293 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0158 7.3169 4.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3793 4.0500 2.9302 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3820 1.9801 2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8671 1.9818 2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3606 6.3002 2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2718 5.1631 2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5813 8.2079 3.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0020 7.5933 4.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5194 6.7907 4.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7412 4.9272 2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 12 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 13 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 9 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 14 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 15 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 16 1 0 0 0 0
- 10 17 1 0 0 0 0
- 10 18 1 0 0 0 0
- 11 19 1 0 0 0 0
-M END
-> <Boiling Point>
-558
-
-$$$$
-
- CDK 0203121541
-
- 19 19 0 0 0 0 0 0 0 0999 V2000
- 4.0658 4.0658 4.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4549 4.0658 4.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1392 5.2870 4.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4357 6.4993 4.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0489 6.4743 4.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3490 5.2630 4.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8545 5.3265 4.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1383 3.9956 4.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5063 5.2163 4.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5373 3.1051 4.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0087 3.1204 4.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9659 7.4584 4.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4936 7.4194 4.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5341 5.9052 4.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5346 5.9264 3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 4.1422 4.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3868 3.4047 3.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3821 3.3843 4.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8423 6.1039 4.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 9 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 13 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 14 1 0 0 0 0
- 7 15 1 0 0 0 0
- 8 16 1 0 0 0 0
- 8 17 1 0 0 0 0
- 8 18 1 0 0 0 0
- 9 19 1 0 0 0 0
-M END
-> <Boiling Point>
-491.1
-
-$$$$
-
- CDK 0203121541
-
- 19 19 0 0 0 0 0 0 0 0999 V2000
- 2.6901 2.6901 2.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1010 2.6901 2.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8326 3.8827 2.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1516 5.0940 2.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7655 5.1143 2.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0294 3.9240 2.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9592 1.3956 2.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5455 4.0326 2.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7159 1.4655 2.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9286 3.8708 2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7140 6.0334 2.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2340 6.0725 2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8693 1.5319 2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1535 0.8395 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2778 0.7626 3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 3.0638 2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1945 4.7260 3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1972 4.4137 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6533 1.6138 2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 10 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 11 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 12 1 0 0 0 0
- 6 8 1 0 0 0 0
- 7 13 1 0 0 0 0
- 7 14 1 0 0 0 0
- 7 15 1 0 0 0 0
- 8 16 1 0 0 0 0
- 8 17 1 0 0 0 0
- 8 18 1 0 0 0 0
- 9 19 1 0 0 0 0
-M END
-> <Boiling Point>
-490.1
-
-$$$$
-
- CDK 0203121541
-
- 19 19 0 0 0 0 0 0 0 0999 V2000
- 2.4394 2.4394 2.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8278 2.4394 2.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5332 3.6422 2.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8361 4.8519 2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4433 4.8809 2.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7475 3.6569 2.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0189 3.6407 2.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7203 6.1780 2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3792 3.7203 2.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8964 1.4871 2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3704 1.4875 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3958 5.7956 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4322 4.4903 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4324 2.7226 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3911 3.7121 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0749 6.2659 3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4079 7.0340 2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0778 6.2705 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.8301 2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 7 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 8 1 0 0 0 0
- 6 9 1 0 0 0 0
- 7 13 1 0 0 0 0
- 7 14 1 0 0 0 0
- 7 15 1 0 0 0 0
- 8 16 1 0 0 0 0
- 8 17 1 0 0 0 0
- 8 18 1 0 0 0 0
- 9 19 1 0 0 0 0
-M END
-> <Boiling Point>
-484.1
-
-$$$$
-
- CDK 0203121541
-
- 19 19 0 0 0 0 0 0 0 0999 V2000
- 2.4371 2.4371 2.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8309 2.4371 2.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5195 3.6507 2.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8244 4.8540 2.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4306 4.8816 2.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7431 3.6534 2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5769 1.1525 2.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7021 6.1753 2.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3746 3.7086 2.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8947 1.4834 2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6150 3.6546 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3813 5.7985 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5436 1.2384 2.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0132 0.3455 2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7785 0.8389 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0524 6.2637 3.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3869 7.0339 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0638 6.2635 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.8167 2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 12 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 8 1 0 0 0 0
- 6 9 1 0 0 0 0
- 7 13 1 0 0 0 0
- 7 14 1 0 0 0 0
- 7 15 1 0 0 0 0
- 8 16 1 0 0 0 0
- 8 17 1 0 0 0 0
- 8 18 1 0 0 0 0
- 9 19 1 0 0 0 0
-M END
-> <Boiling Point>
-484.3
-
-$$$$
-
- CDK 0203121541
-
- 19 19 0 0 0 0 0 0 0 0999 V2000
- 2.0187 2.0187 2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4165 2.0187 2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1138 3.2377 2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3896 4.4479 2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9949 4.4200 2.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3103 3.2124 2.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1083 0.7000 2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0818 5.7657 2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4818 3.1723 2.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4853 1.0616 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4338 5.3616 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2161 3.2027 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1924 0.7727 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7097 0.0500 2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9411 0.1872 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3669 6.5997 2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7209 5.8816 2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7154 5.8969 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8176 4.0609 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 9 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 8 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 11 1 0 0 0 0
- 6 12 1 0 0 0 0
- 7 13 1 0 0 0 0
- 7 14 1 0 0 0 0
- 7 15 1 0 0 0 0
- 8 16 1 0 0 0 0
- 8 17 1 0 0 0 0
- 8 18 1 0 0 0 0
- 9 19 1 0 0 0 0
-M END
-> <Boiling Point>
-474.2
-
-$$$$
-
- CDK 0203121541
-
- 19 19 0 0 0 0 0 0 0 0999 V2000
- 2.6686 2.6686 2.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0631 2.6686 2.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7564 3.8835 2.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0671 5.1030 2.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6799 5.0882 2.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9702 3.8857 2.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9559 1.3637 2.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4841 3.9301 2.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1232 3.7985 2.6657 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6131 1.7196 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6058 6.0572 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1302 6.0366 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9347 1.4572 3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8690 0.9837 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4851 0.6061 3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 3.0012 3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0981 4.7679 3.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1087 4.0482 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4679 4.6827 2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 9 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 11 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 12 1 0 0 0 0
- 6 8 1 0 0 0 0
- 7 13 1 0 0 0 0
- 7 14 1 0 0 0 0
- 7 15 1 0 0 0 0
- 8 16 1 0 0 0 0
- 8 17 1 0 0 0 0
- 8 18 1 0 0 0 0
- 9 19 1 0 0 0 0
-M END
-> <Boiling Point>
-500.2
-
-$$$$
-
- CDK 0203121541
-
- 19 19 0 0 0 0 0 0 0 0999 V2000
- 2.4454 2.4454 2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8401 2.4454 2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5377 3.6525 2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8509 4.8684 2.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4582 4.8854 2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7646 3.6684 2.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5802 1.1566 2.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6123 6.1447 2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3982 3.7568 2.4423 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8990 1.4946 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6340 3.6486 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9113 5.8358 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5594 1.2428 2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0236 0.3598 2.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7548 0.8281 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0093 6.9892 2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5101 6.0848 3.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9394 6.3823 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 2.8739 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 8 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 12 1 0 0 0 0
- 6 9 1 0 0 0 0
- 7 13 1 0 0 0 0
- 7 14 1 0 0 0 0
- 7 15 1 0 0 0 0
- 8 16 1 0 0 0 0
- 8 17 1 0 0 0 0
- 8 18 1 0 0 0 0
- 9 19 1 0 0 0 0
-M END
-> <Boiling Point>
-494.9
-
-$$$$
-
- CDK 0203121541
-
- 24 23 0 0 0 0 0 0 0 0999 V2000
- 3.0787 3.0787 3.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5953 3.0787 3.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0373 4.4310 3.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1118 4.8104 2.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3430 5.9811 2.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8386 3.9154 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9369 4.2557 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6585 5.5592 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6884 5.7707 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1044 6.5334 1.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7819 7.7986 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9665 8.7042 2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7000 2.0490 3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6694 3.5998 3.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6665 3.5682 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0024 2.6226 3.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9929 2.5026 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4136 2.9053 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4012 3.5184 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8078 7.6560 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8647 8.2131 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4447 9.6892 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9472 8.8532 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8766 8.3009 3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 13 1 0 0 0 0
- 1 14 1 0 0 0 0
- 1 15 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 16 1 0 0 0 0
- 2 17 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 18 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 19 1 0 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 20 1 0 0 0 0
- 11 21 1 0 0 0 0
- 12 22 1 0 0 0 0
- 12 23 1 0 0 0 0
- 12 24 1 0 0 0 0
-M END
-> <Boiling Point>
-498.2
-
-$$$$
-
- CDK 0203121541
-
- 25 24 0 0 0 0 0 0 0 0999 V2000
- 1.0727 1.0727 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5847 1.0727 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1414 2.4875 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6612 2.4840 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2172 3.8988 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7361 3.8945 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2916 5.3078 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7970 5.3155 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4466 6.3361 1.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6745 0.0500 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6668 1.5829 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6678 1.5825 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9627 0.5173 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9615 0.5202 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7837 3.0330 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7442 3.0503 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0187 1.9423 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0558 1.9150 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8785 4.4311 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8040 4.4758 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0744 3.3665 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1472 3.3117 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9795 5.8273 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8582 5.9041 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3049 4.3383 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 13 1 0 0 0 0
- 2 14 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 15 1 0 0 0 0
- 3 16 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 17 1 0 0 0 0
- 4 18 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 19 1 0 0 0 0
- 5 20 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 21 1 0 0 0 0
- 6 22 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 23 1 0 0 0 0
- 7 24 1 0 0 0 0
- 8 9 2 0 0 0 0
- 8 25 1 0 0 0 0
-M END
-> <Boiling Point>
-447.2
-
-$$$$
-
- CDK 0203121541
-
- 25 24 0 0 0 0 0 0 0 0999 V2000
- 1.0725 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5847 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1400 2.4877 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6603 2.4867 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2100 3.9044 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7278 3.8998 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3581 5.2750 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8649 5.2752 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7180 6.3080 1.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6740 0.0500 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6674 1.5829 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6678 1.5827 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9646 0.5163 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9596 0.5221 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7716 3.0379 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7547 3.0465 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0307 1.9303 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0434 1.9346 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8492 4.4555 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8166 4.4621 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0918 3.3437 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1212 3.3452 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2906 6.2854 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2714 4.6936 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2247 4.8143 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 13 1 0 0 0 0
- 2 14 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 15 1 0 0 0 0
- 3 16 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 17 1 0 0 0 0
- 4 18 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 19 1 0 0 0 0
- 5 20 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 21 1 0 0 0 0
- 6 22 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 9 2 0 0 0 0
- 8 23 1 0 0 0 0
- 8 24 1 0 0 0 0
- 8 25 1 0 0 0 0
-M END
-> <Boiling Point>
-445.8
-
-$$$$
-
- CDK 0203121541
-
- 26 25 0 0 0 0 0 0 0 0999 V2000
- 1.0728 1.0728 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5848 1.0728 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1366 2.4896 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6625 2.4658 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0955 3.8209 1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4354 4.0899 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5748 5.2949 1.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4984 3.0193 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9068 3.5900 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9384 2.4843 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6751 0.0500 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6675 1.5831 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6681 1.5826 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9641 0.5169 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9589 0.5221 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7697 3.0415 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7546 3.0486 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0495 1.9420 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0632 1.9421 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3448 2.3580 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3577 2.3765 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0604 4.2401 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0377 4.2494 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.9559 2.8952 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8329 1.8430 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8572 1.8369 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 14 1 0 0 0 0
- 2 15 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 16 1 0 0 0 0
- 3 17 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 18 1 0 0 0 0
- 4 19 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 20 1 0 0 0 0
- 8 21 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 22 1 0 0 0 0
- 9 23 1 0 0 0 0
- 10 24 1 0 0 0 0
- 10 25 1 0 0 0 0
- 10 26 1 0 0 0 0
-M END
-> <Boiling Point>
-438.2
-
-$$$$
-
- CDK 0203121541
-
- 26 25 0 0 0 0 0 0 0 0999 V2000
- 1.0727 1.0727 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5847 1.0727 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1410 2.4876 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6609 2.4835 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2163 3.8987 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7349 3.8911 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2734 5.3176 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6932 5.2303 1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3679 6.4121 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5541 6.2091 1.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6747 0.0500 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6671 1.5822 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6678 1.5833 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9631 0.5180 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9618 0.5202 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7868 3.0322 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7423 3.0506 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0170 1.9428 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0586 1.9164 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8824 4.4298 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7995 4.4749 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0727 3.3645 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1533 3.3114 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0022 5.8379 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8718 5.9118 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8526 7.3821 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 14 1 0 0 0 0
- 2 15 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 16 1 0 0 0 0
- 3 17 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 18 1 0 0 0 0
- 4 19 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 20 1 0 0 0 0
- 5 21 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 22 1 0 0 0 0
- 6 23 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 24 1 0 0 0 0
- 7 25 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 9 26 1 0 0 0 0
-M END
-> <Boiling Point>
-451.3
-
-$$$$
-
- CDK 0203121541
-
- 26 25 0 0 0 0 0 0 0 0999 V2000
- 1.0725 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5845 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1406 2.4874 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6612 2.4823 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2138 3.8983 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7392 3.8693 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1792 5.2223 1.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5208 5.4743 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6868 6.6762 1.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5758 4.4083 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6742 0.0500 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6673 1.5822 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6677 1.5832 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9643 0.5156 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9584 0.5222 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7733 3.0382 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7575 3.0461 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0308 1.9254 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0412 1.9307 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8554 4.4531 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8268 4.4574 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1169 3.3394 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1429 3.3442 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5827 4.8448 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4759 3.7450 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5025 3.7914 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 14 1 0 0 0 0
- 2 15 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 16 1 0 0 0 0
- 3 17 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 18 1 0 0 0 0
- 4 19 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 20 1 0 0 0 0
- 5 21 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 22 1 0 0 0 0
- 6 23 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 24 1 0 0 0 0
- 10 25 1 0 0 0 0
- 10 26 1 0 0 0 0
-M END
-> <Boiling Point>
-444.7
-
-$$$$
-
- CDK 0203121541
-
- 26 25 0 0 0 0 0 0 0 0999 V2000
- 5.1337 5.1337 5.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6541 5.1337 5.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1829 6.5583 5.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1594 4.3566 6.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5361 4.0601 6.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1063 3.0345 6.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2864 3.0018 6.5757 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3393 2.1242 7.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8794 0.7066 7.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4223 2.6868 9.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7279 4.1148 5.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7283 5.6046 6.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7400 5.6877 4.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0109 4.6222 4.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2801 6.5790 5.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8324 7.1088 4.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8508 7.1145 6.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0691 4.9539 7.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5752 3.4215 6.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2632 2.1103 7.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3132 0.0500 8.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8075 0.2878 6.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9346 0.6611 8.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8558 2.0624 9.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4589 2.7296 9.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0088 3.7030 9.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 14 1 0 0 0 0
- 3 15 1 0 0 0 0
- 3 16 1 0 0 0 0
- 3 17 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 18 1 0 0 0 0
- 4 19 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 20 1 0 0 0 0
- 9 21 1 0 0 0 0
- 9 22 1 0 0 0 0
- 9 23 1 0 0 0 0
- 10 24 1 0 0 0 0
- 10 25 1 0 0 0 0
- 10 26 1 0 0 0 0
-M END
-> <Boiling Point>
-420.6
-
-$$$$
-
- CDK 0203121541
-
- 27 26 0 0 0 0 0 0 0 0999 V2000
- 3.4273 3.4273 3.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9390 3.4273 3.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5212 4.8486 3.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0171 4.8184 3.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2907 5.3918 2.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1264 6.8098 2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1094 7.2121 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8250 7.2414 2.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7325 8.7468 2.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0316 2.4042 3.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0205 3.9625 4.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0212 3.9119 2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3161 2.8918 4.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3204 2.8594 2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9851 5.4704 4.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4524 5.8267 3.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2049 4.3891 4.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5688 4.2161 2.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9960 7.2926 2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8211 8.2737 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0911 7.0847 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3849 6.6265 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9510 6.8308 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7892 6.7825 3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7462 9.0709 3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4823 9.1661 3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9033 9.1970 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 13 1 0 0 0 0
- 2 14 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 15 1 0 0 0 0
- 4 16 1 0 0 0 0
- 4 17 1 0 0 0 0
- 4 18 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 6 19 1 0 0 0 0
- 7 20 1 0 0 0 0
- 7 21 1 0 0 0 0
- 7 22 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 23 1 0 0 0 0
- 8 24 1 0 0 0 0
- 9 25 1 0 0 0 0
- 9 26 1 0 0 0 0
- 9 27 1 0 0 0 0
-M END
-> <Boiling Point>
-394.2
-
-$$$$
-
- CDK 0203121541
-
- 27 26 0 0 0 0 0 0 0 0999 V2000
- 2.2864 2.2864 2.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8257 2.2864 2.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3158 3.7387 2.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7016 3.8897 1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1749 5.3334 1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5428 5.4892 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3525 1.5003 3.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7295 0.9207 3.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8431 1.0155 1.8662 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8926 2.5250 3.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8976 3.0568 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1793 1.7845 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6036 4.3734 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3079 4.1436 3.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4229 3.2324 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6997 3.5297 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4454 5.9881 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1961 5.6862 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8847 6.5311 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2951 4.8752 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5423 5.1881 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3637 2.1482 4.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6548 0.6725 3.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0926 0.3863 4.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7341 0.2114 2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4659 1.7067 3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9043 1.0058 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 13 1 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 15 1 0 0 0 0
- 4 16 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 17 1 0 0 0 0
- 5 18 1 0 0 0 0
- 6 19 1 0 0 0 0
- 6 20 1 0 0 0 0
- 6 21 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 22 1 0 0 0 0
- 7 23 1 0 0 0 0
- 8 24 1 0 0 0 0
- 8 25 1 0 0 0 0
- 8 26 1 0 0 0 0
- 9 27 1 0 0 0 0
-M END
-> <Boiling Point>
-457.8
-
-$$$$
-
- CDK 0203121541
-
- 27 26 0 0 0 0 0 0 0 0999 V2000
- 1.4229 1.4229 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9494 1.4229 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4827 2.8460 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0030 2.8628 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5393 4.2847 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0593 4.3019 1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5984 5.7233 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1094 5.7434 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9972 0.0792 1.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0285 1.9440 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0282 1.9558 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3335 0.8697 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3305 0.8743 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1079 3.3915 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0908 3.4007 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3793 2.3108 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3922 2.3143 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1727 4.8308 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1405 4.8391 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4283 3.7499 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4591 3.7527 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2382 6.2692 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1837 6.2756 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4945 6.7711 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4935 5.2437 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5476 5.2318 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 0.0954 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 12 1 0 0 0 0
- 2 13 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 14 1 0 0 0 0
- 3 15 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 16 1 0 0 0 0
- 4 17 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 18 1 0 0 0 0
- 5 19 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 20 1 0 0 0 0
- 6 21 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 22 1 0 0 0 0
- 7 23 1 0 0 0 0
- 8 24 1 0 0 0 0
- 8 25 1 0 0 0 0
- 8 26 1 0 0 0 0
- 9 27 1 0 0 0 0
-M END
-> <Boiling Point>
-468.3
-
-$$$$
-
- CDK 0203121541
-
- 27 26 0 0 0 0 0 0 0 0999 V2000
- 1.0935 1.0935 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6181 1.0935 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1573 2.5339 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6755 2.5610 1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2149 3.9728 1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7329 3.9942 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2744 5.4065 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7844 5.4309 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0350 0.3596 2.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6918 0.0724 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6843 1.6322 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7069 1.5755 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9947 0.5547 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7221 3.0854 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8106 3.0675 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0995 1.8987 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0142 2.1304 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7892 4.6253 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8725 4.4087 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1589 3.3396 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0732 3.5619 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8477 6.0608 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9356 5.8376 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1722 6.4510 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2385 4.8159 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1494 5.0479 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9478 0.5903 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 2 13 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 14 1 0 0 0 0
- 3 15 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 16 1 0 0 0 0
- 4 17 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 18 1 0 0 0 0
- 5 19 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 20 1 0 0 0 0
- 6 21 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 22 1 0 0 0 0
- 7 23 1 0 0 0 0
- 8 24 1 0 0 0 0
- 8 25 1 0 0 0 0
- 8 26 1 0 0 0 0
- 9 27 1 0 0 0 0
-M END
-> <Boiling Point>
-453
-
-$$$$
-
- CDK 0203121541
-
- 27 26 0 0 0 0 0 0 0 0999 V2000
- 1.0722 1.0722 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5844 1.0722 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1404 2.4871 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6610 2.4860 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2153 3.9011 1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7357 3.8962 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2879 5.3136 1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8040 5.3027 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4057 7.0251 1.1921 S 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6733 0.0500 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6672 1.5820 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6676 1.5834 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9636 0.5166 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9601 0.5216 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7724 3.0374 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7536 3.0469 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0291 1.9310 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0441 1.9318 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8570 4.4515 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8236 4.4614 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0940 3.3388 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1285 3.3426 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9356 5.8631 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8877 5.8714 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1600 4.7533 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2064 4.7570 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6924 6.7967 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 10 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 13 1 0 0 0 0
- 2 14 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 15 1 0 0 0 0
- 3 16 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 17 1 0 0 0 0
- 4 18 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 19 1 0 0 0 0
- 5 20 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 21 1 0 0 0 0
- 6 22 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 23 1 0 0 0 0
- 7 24 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 25 1 0 0 0 0
- 8 26 1 0 0 0 0
- 9 27 1 0 0 0 0
-M END
-> <Boiling Point>
-472.2
-
-$$$$
-
- CDK 0203121541
-
- 21 21 0 0 0 0 0 0 0 0999 V2000
- 5.7711 5.7711 5.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1684 5.7711 5.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8617 6.9767 5.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1704 8.1837 5.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7796 8.1864 5.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0787 6.9860 5.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9815 4.5102 5.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7678 4.4083 5.7745 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7325 3.3710 5.7682 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0568 2.1115 5.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1379 1.0476 5.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7298 4.8295 5.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9568 6.9736 5.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7209 9.1304 5.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2327 9.1352 5.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9813 6.9925 5.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4142 2.0319 6.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4056 2.0366 4.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6808 0.0500 5.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7785 1.1161 4.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7921 1.1155 6.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 15 1 0 0 0 0
- 6 16 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 17 1 0 0 0 0
- 10 18 1 0 0 0 0
- 11 19 1 0 0 0 0
- 11 20 1 0 0 0 0
- 11 21 1 0 0 0 0
-M END
-> <Boiling Point>
-486.6
-
-$$$$
-
- CDK 0203121541
-
- 22 22 0 0 0 0 0 0 0 0999 V2000
- 4.9265 4.9265 4.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3156 4.9265 4.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0060 6.1351 4.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3083 7.3350 4.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9093 7.3394 4.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2217 6.1272 4.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2307 8.6785 4.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8219 8.5166 4.9113 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1234 9.7534 4.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6425 9.4267 4.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3801 3.9777 4.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8660 3.9804 4.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1007 6.1406 4.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8547 8.2848 4.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1260 6.1040 4.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5363 9.2519 5.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5504 9.2594 4.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3884 10.3297 5.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4179 10.3663 4.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 10.3501 4.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3655 8.8660 3.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3363 8.8237 5.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 14 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 7 1 0 0 0 0
- 6 15 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 16 1 0 0 0 0
- 7 17 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 18 1 0 0 0 0
- 9 19 1 0 0 0 0
- 10 20 1 0 0 0 0
- 10 21 1 0 0 0 0
- 10 22 1 0 0 0 0
-M END
-> <Boiling Point>
-458.1
-
-$$$$
-
- CDK 0203121541
-
- 24 24 0 0 0 0 0 0 0 0999 V2000
- 2.2242 2.2242 2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7575 2.2242 2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3411 3.6198 2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5871 4.6599 2.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3747 4.4231 3.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7038 3.0940 3.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6226 5.4747 4.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7279 0.7911 2.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6979 2.7493 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3936 3.8739 1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1330 1.6382 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1335 1.7041 3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0635 5.6445 3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6083 3.2341 3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8503 2.5699 4.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7200 5.7598 3.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3028 5.1084 5.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2166 6.3843 4.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0944 0.3590 3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6309 0.7523 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0656 0.1385 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0667 2.1458 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6003 2.7273 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0134 3.7871 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 2 0 0 0 0
- 4 5 2 0 0 0 0
- 4 13 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 7 1 0 0 0 0
- 6 14 1 0 0 0 0
- 6 15 1 0 0 0 0
- 7 16 1 0 0 0 0
- 7 17 1 0 0 0 0
- 7 18 1 0 0 0 0
- 8 19 1 0 0 0 0
- 8 20 1 0 0 0 0
- 8 21 1 0 0 0 0
- 9 22 1 0 0 0 0
- 9 23 1 0 0 0 0
- 9 24 1 0 0 0 0
-M END
-> <Boiling Point>
-488.4
-
-$$$$
-
- CDK 0203121541
-
- 28 27 0 0 0 0 0 0 0 0999 V2000
- 3.3106 3.3106 3.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8299 3.3106 3.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3617 4.7340 3.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3556 2.5275 4.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8456 2.2496 4.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6033 2.5692 5.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3061 1.5104 3.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6298 2.0227 2.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2112 1.0046 1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4338 3.3580 1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9066 2.2901 3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9074 3.7996 4.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9143 3.8466 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1944 2.7925 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4608 4.7447 3.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9493 5.3116 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1072 5.2653 4.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1142 3.0688 5.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8358 1.5508 4.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3923 0.4363 3.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5119 1.5829 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3517 2.1638 3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1518 1.3673 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4252 0.0500 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5239 0.7954 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3944 3.7927 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8174 3.2562 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9289 4.0870 2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 14 1 0 0 0 0
- 3 15 1 0 0 0 0
- 3 16 1 0 0 0 0
- 3 17 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 18 1 0 0 0 0
- 4 19 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 20 1 0 0 0 0
- 7 21 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 22 1 0 0 0 0
- 9 23 1 0 0 0 0
- 9 24 1 0 0 0 0
- 9 25 1 0 0 0 0
- 10 26 1 0 0 0 0
- 10 27 1 0 0 0 0
- 10 28 1 0 0 0 0
-M END
-> <Boiling Point>
-441.4
-
-$$$$
-
- CDK 0203121541
-
- 28 27 0 0 0 0 0 0 0 0999 V2000
- 2.0299 2.0299 2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5418 2.0299 2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0989 3.4445 2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6184 3.4423 2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1738 4.8573 2.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6935 4.8538 2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2451 6.2703 2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7606 6.2597 2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3708 6.4477 3.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4603 6.0131 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6322 1.0069 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6242 2.5390 2.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6247 2.5402 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9211 1.4738 2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9189 1.4781 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7283 3.9955 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7117 4.0027 2.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9876 2.8981 2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0053 2.8768 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8142 5.3976 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7775 5.4274 2.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0535 4.3372 2.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0864 4.2649 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9127 6.7839 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8316 6.8633 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5509 5.9520 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1113 5.0733 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2347 6.8206 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 14 1 0 0 0 0
- 2 15 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 16 1 0 0 0 0
- 3 17 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 18 1 0 0 0 0
- 4 19 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 20 1 0 0 0 0
- 5 21 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 22 1 0 0 0 0
- 6 23 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 24 1 0 0 0 0
- 7 25 1 0 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 26 1 0 0 0 0
- 10 27 1 0 0 0 0
- 10 28 1 0 0 0 0
-M END
-> <Boiling Point>
-467.5
-
-$$$$
-
- CDK 0203121541
-
- 28 27 0 0 0 0 0 0 0 0999 V2000
- 1.0725 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5846 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1376 2.4893 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6562 2.4824 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2869 3.8605 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8027 3.8354 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4506 5.2081 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9673 5.0993 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6181 6.4635 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6395 4.8886 1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6742 0.0500 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6674 1.5826 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6678 1.5833 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9641 0.5154 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9579 0.5222 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7705 3.0399 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7537 3.0466 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0259 1.9314 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0390 1.9237 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1321 3.2698 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1467 3.2433 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1286 5.7704 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0969 5.8049 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2896 4.5440 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3197 4.4955 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7122 6.3835 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3497 7.0224 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3137 7.0739 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 14 1 0 0 0 0
- 2 15 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 16 1 0 0 0 0
- 3 17 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 18 1 0 0 0 0
- 4 19 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 10 2 0 0 0 0
- 6 7 1 0 0 0 0
- 6 20 1 0 0 0 0
- 6 21 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 22 1 0 0 0 0
- 7 23 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 24 1 0 0 0 0
- 8 25 1 0 0 0 0
- 9 26 1 0 0 0 0
- 9 27 1 0 0 0 0
- 9 28 1 0 0 0 0
-M END
-> <Boiling Point>
-461.6
-
-$$$$
-
- CDK 0203121541
-
- 29 28 0 0 0 0 0 0 0 0999 V2000
- 1.0725 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5846 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1409 2.4874 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6610 2.4835 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2158 3.8990 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7345 3.8920 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2716 5.3200 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6880 5.2269 1.2653 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4215 6.3781 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5947 6.0856 1.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8302 7.7522 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6741 0.0500 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6668 1.5820 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6676 1.5828 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9632 0.5177 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9615 0.5201 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7871 3.0322 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7431 3.0503 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0178 1.9432 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0581 1.9169 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8816 4.4308 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7995 4.4742 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0719 3.3648 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1536 3.3137 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0031 5.8396 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8677 5.9136 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6156 8.5189 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2865 7.8752 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1312 7.9507 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 1 14 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 15 1 0 0 0 0
- 2 16 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 17 1 0 0 0 0
- 3 18 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 19 1 0 0 0 0
- 4 20 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 21 1 0 0 0 0
- 5 22 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 23 1 0 0 0 0
- 6 24 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 25 1 0 0 0 0
- 7 26 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 9 11 1 0 0 0 0
- 11 27 1 0 0 0 0
- 11 28 1 0 0 0 0
- 11 29 1 0 0 0 0
-M END
-> <Boiling Point>
-465.6
-
-$$$$
-
- CDK 0203121541
-
- 29 28 0 0 0 0 0 0 0 0999 V2000
- 1.0724 1.0724 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5845 1.0724 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1395 2.4879 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6597 2.4887 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2107 3.9051 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7308 3.9059 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2776 5.3253 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7964 5.3173 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4353 6.6806 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6267 6.9402 1.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6198 7.7601 1.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6739 0.0500 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6672 1.5820 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6679 1.5832 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9640 0.5176 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9611 0.5215 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7706 3.0370 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7510 3.0471 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0295 1.9337 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0445 1.9349 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8504 4.4544 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8164 4.4643 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0923 3.3494 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1249 3.3528 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9219 5.8723 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8706 5.8794 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1514 4.7617 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2003 4.7647 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1456 8.5543 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 1 14 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 15 1 0 0 0 0
- 2 16 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 17 1 0 0 0 0
- 3 18 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 19 1 0 0 0 0
- 4 20 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 21 1 0 0 0 0
- 5 22 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 23 1 0 0 0 0
- 6 24 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 25 1 0 0 0 0
- 7 26 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 27 1 0 0 0 0
- 8 28 1 0 0 0 0
- 9 10 2 0 0 0 0
- 9 11 1 0 0 0 0
- 11 29 1 0 0 0 0
-M END
-> <Boiling Point>
-528.8
-
-$$$$
-
- CDK 0203121541
-
- 29 28 0 0 0 0 0 0 0 0999 V2000
- 1.0725 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5844 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1412 2.4872 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6613 2.4833 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2170 3.8981 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7371 3.8919 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2923 5.3068 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8164 5.2781 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2629 6.6321 1.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6103 6.8210 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8635 8.0007 1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6742 0.0500 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6672 1.5823 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6676 1.5825 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9638 0.5166 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9600 0.5215 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7734 3.0372 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7550 3.0467 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0306 1.9274 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0438 1.9291 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8591 4.4489 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8257 4.4586 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0974 3.3352 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1273 3.3366 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9436 5.8609 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8938 5.8681 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1837 4.7578 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2335 4.7452 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3181 5.9800 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 1 14 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 15 1 0 0 0 0
- 2 16 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 17 1 0 0 0 0
- 3 18 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 19 1 0 0 0 0
- 4 20 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 21 1 0 0 0 0
- 5 22 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 23 1 0 0 0 0
- 6 24 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 25 1 0 0 0 0
- 7 26 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 27 1 0 0 0 0
- 8 28 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 2 0 0 0 0
- 10 29 1 0 0 0 0
-M END
-> <Boiling Point>
-472
-
-$$$$
-
- CDK 0203121541
-
- 30 29 0 0 0 0 0 0 0 0999 V2000
- 2.5092 2.5092 2.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0265 2.5092 2.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5698 3.9296 2.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5712 1.7301 3.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0821 1.4821 3.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6823 0.9383 4.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6732 2.0164 5.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0524 1.4225 7.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6102 3.1565 5.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3733 0.5505 2.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1068 1.4894 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1065 2.9720 3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1130 3.0703 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3873 1.9900 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6652 3.9185 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3478 4.4474 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1435 4.5274 3.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4047 2.2913 4.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0304 0.7701 3.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5812 2.4681 3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1137 0.0500 5.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7176 0.5829 4.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6252 2.4209 6.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0508 2.1885 8.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3508 0.6347 7.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0564 0.9777 7.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5066 4.0006 6.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6615 2.8402 5.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3910 3.5212 4.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8199 0.7994 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 14 1 0 0 0 0
- 3 15 1 0 0 0 0
- 3 16 1 0 0 0 0
- 3 17 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 18 1 0 0 0 0
- 4 19 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 10 1 0 0 0 0
- 5 20 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 21 1 0 0 0 0
- 6 22 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 9 1 0 0 0 0
- 7 23 1 0 0 0 0
- 8 24 1 0 0 0 0
- 8 25 1 0 0 0 0
- 8 26 1 0 0 0 0
- 9 27 1 0 0 0 0
- 9 28 1 0 0 0 0
- 9 29 1 0 0 0 0
- 10 30 1 0 0 0 0
-M END
-> <Boiling Point>
-451
-
-$$$$
-
- CDK 0203121541
-
- 30 29 0 0 0 0 0 0 0 0999 V2000
- 1.0724 1.0724 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5843 1.0724 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1414 2.4870 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6611 2.4835 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2173 3.8982 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7358 3.8947 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2938 5.3083 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8097 5.3033 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3559 6.7283 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7533 6.6534 1.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6740 0.0500 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6667 1.5826 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6677 1.5821 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9625 0.5177 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9615 0.5197 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7873 3.0313 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7416 3.0508 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0156 1.9479 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0596 1.9100 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8856 4.4239 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7979 4.4805 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0678 3.3770 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1550 3.3039 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9848 5.8144 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8540 5.9082 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1227 4.8071 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2482 4.6947 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1099 7.2076 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9087 7.3537 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0769 7.5420 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 14 1 0 0 0 0
- 2 15 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 16 1 0 0 0 0
- 3 17 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 18 1 0 0 0 0
- 4 19 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 20 1 0 0 0 0
- 5 21 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 22 1 0 0 0 0
- 6 23 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 24 1 0 0 0 0
- 7 25 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 26 1 0 0 0 0
- 8 27 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 28 1 0 0 0 0
- 9 29 1 0 0 0 0
- 10 30 1 0 0 0 0
-M END
-> <Boiling Point>
-486.3
-
-$$$$
-
- CDK 0203121541
-
- 30 29 0 0 0 0 0 0 0 0999 V2000
- 1.4360 1.4360 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9481 1.4360 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5056 2.8504 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0256 2.8472 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5817 4.2621 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1021 4.2556 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6557 5.6717 1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1875 5.6929 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6825 7.1053 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6930 5.2293 2.5745 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0372 0.4137 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0316 1.9490 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0311 1.9439 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3266 0.8824 2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3264 0.8822 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1199 3.4079 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1357 3.4022 2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4113 2.2838 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3945 2.3007 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1952 4.8264 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2148 4.8069 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4872 3.6904 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4680 3.7123 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2407 6.2447 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3245 6.2046 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5250 4.9937 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7789 7.1512 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2994 7.4479 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3557 7.8288 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6371 5.2920 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 14 1 0 0 0 0
- 2 15 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 16 1 0 0 0 0
- 3 17 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 18 1 0 0 0 0
- 4 19 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 20 1 0 0 0 0
- 5 21 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 22 1 0 0 0 0
- 6 23 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 24 1 0 0 0 0
- 7 25 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 26 1 0 0 0 0
- 9 27 1 0 0 0 0
- 9 28 1 0 0 0 0
- 9 29 1 0 0 0 0
- 10 30 1 0 0 0 0
-M END
-> <Boiling Point>
-471.7
-
-$$$$
-
- CDK 0203121541
-
- 30 29 0 0 0 0 0 0 0 0999 V2000
- 1.0725 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5844 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1410 2.4871 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6607 2.4838 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2162 3.8985 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7346 3.8954 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2910 5.3094 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8084 5.3036 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3599 6.7150 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1738 6.6453 1.3819 S 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6740 0.0500 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6666 1.5824 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6676 1.5820 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9629 0.5173 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9618 0.5198 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7874 3.0313 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7412 3.0510 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0150 1.9499 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0596 1.9090 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8851 4.4222 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7965 4.4829 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0666 3.3819 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1539 3.3014 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9817 5.8125 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8519 5.9121 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1168 4.8100 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2466 4.6919 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0892 7.1986 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9079 7.3364 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4404 7.9209 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 14 1 0 0 0 0
- 2 15 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 16 1 0 0 0 0
- 3 17 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 18 1 0 0 0 0
- 4 19 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 20 1 0 0 0 0
- 5 21 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 22 1 0 0 0 0
- 6 23 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 24 1 0 0 0 0
- 7 25 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 26 1 0 0 0 0
- 8 27 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 28 1 0 0 0 0
- 9 29 1 0 0 0 0
- 10 30 1 0 0 0 0
-M END
-> <Boiling Point>
-493
-
-$$$$
-
- CDK 0203121541
-
- 24 24 0 0 0 0 0 0 0 0999 V2000
- 4.6936 4.6936 4.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0837 4.6936 4.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7803 5.8973 4.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0873 7.1022 4.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6912 7.1106 4.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9906 5.9004 4.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4999 5.8270 4.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8081 5.3044 3.8234 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9139 6.3901 5.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5042 6.3967 5.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9905 8.4276 4.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2835 8.8700 3.7846 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2352 9.1811 5.7813 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6297 10.4525 5.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1460 3.7437 4.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6288 3.7435 4.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8756 5.8980 4.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6392 8.0494 4.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3292 6.9142 6.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 6.9489 5.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0957 5.3813 5.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9908 10.8073 6.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9576 11.1235 5.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5367 10.3837 5.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 15 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 16 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 17 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 18 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 11 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 19 1 0 0 0 0
- 10 20 1 0 0 0 0
- 10 21 1 0 0 0 0
- 11 12 2 0 0 0 0
- 11 13 1 0 0 0 0
- 13 14 1 0 0 0 0
- 14 22 1 0 0 0 0
- 14 23 1 0 0 0 0
- 14 24 1 0 0 0 0
-M END
-> <Boiling Point>
-556.8
-
-$$$$
-
- CDK 0203121541
-
- 23 23 0 0 0 0 0 0 0 0999 V2000
- 1.0678 1.0678 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5464 1.0678 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2716 2.1928 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7303 2.1955 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4212 3.4143 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8063 3.4394 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5190 2.2290 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8427 1.0052 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4539 1.0010 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8908 2.3858 1.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6761 1.2201 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6615 0.0644 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6607 1.7305 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6768 1.4163 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0584 0.0922 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7819 3.1752 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8627 4.3574 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3416 4.3959 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3829 0.0519 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8987 0.0500 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6922 1.6241 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5238 0.5960 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5061 0.6228 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 1 14 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 15 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 16 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 9 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 17 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 18 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 10 1 0 0 0 0
- 8 9 2 0 0 0 0
- 8 19 1 0 0 0 0
- 9 20 1 0 0 0 0
- 10 11 1 0 0 0 0
- 11 21 1 0 0 0 0
- 11 22 1 0 0 0 0
- 11 23 1 0 0 0 0
-M END
-> <Boiling Point>
-508.5
-
-$$$$
-
- CDK 0203121541
-
- 25 25 0 0 0 0 0 0 0 0999 V2000
- 2.2129 2.2129 2.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6150 2.2129 2.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2897 3.4229 2.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5986 4.6427 2.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2045 4.6205 2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5049 3.4186 2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3926 5.9351 2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5075 7.1827 2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2768 5.9759 3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2702 5.9844 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6067 0.9860 2.2148 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1682 1.2670 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3875 3.4199 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6289 5.5539 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4089 3.4283 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1210 8.0945 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8622 7.2301 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8635 7.2219 3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8774 6.8949 3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6718 5.9428 4.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9736 5.1273 3.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8697 6.9042 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9680 5.1370 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6605 5.9561 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6680 1.1264 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 12 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 13 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 7 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 14 1 0 0 0 0
- 6 15 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 9 1 0 0 0 0
- 7 10 1 0 0 0 0
- 8 16 1 0 0 0 0
- 8 17 1 0 0 0 0
- 8 18 1 0 0 0 0
- 9 19 1 0 0 0 0
- 9 20 1 0 0 0 0
- 9 21 1 0 0 0 0
- 10 22 1 0 0 0 0
- 10 23 1 0 0 0 0
- 10 24 1 0 0 0 0
- 11 25 1 0 0 0 0
-M END
-> <Boiling Point>
-512.9
-
-$$$$
-
- CDK 0203121541
-
- 32 31 0 0 0 0 0 0 0 0999 V2000
- 1.0725 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5846 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1415 2.4870 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6615 2.4824 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2183 3.8968 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7371 3.8907 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2957 5.3043 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8133 5.2948 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3629 6.7114 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8593 6.8110 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5379 7.8250 1.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5597 5.6608 1.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6738 0.0500 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6666 1.5826 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6676 1.5821 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9629 0.5171 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9617 0.5198 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7882 3.0318 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7431 3.0506 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0169 1.9432 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0587 1.9128 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8859 4.4263 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8020 4.4764 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0712 3.3675 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1530 3.3052 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9839 5.8179 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8609 5.8987 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1227 4.7876 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2459 4.6929 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0704 7.2091 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9111 7.3175 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4880 5.8628 1.5417 H 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 14 1 0 0 0 0
- 1 15 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 16 1 0 0 0 0
- 2 17 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 18 1 0 0 0 0
- 3 19 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 20 1 0 0 0 0
- 4 21 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 22 1 0 0 0 0
- 5 23 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 24 1 0 0 0 0
- 6 25 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 26 1 0 0 0 0
- 7 27 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 28 1 0 0 0 0
- 8 29 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 30 1 0 0 0 0
- 9 31 1 0 0 0 0
- 10 11 2 0 0 0 0
- 10 12 1 0 0 0 0
- 12 32 1 0 0 0 0
-M END
-> <Boiling Point>
-543.2
-
-$$$$
-
- CDK 0203121541
-
- 32 31 0 0 0 0 0 0 0 0999 V2000
- 3.2439 3.2439 3.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7627 3.2439 3.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2978 4.6672 3.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2946 2.4685 4.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8055 2.2796 4.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2524 1.7603 5.5848 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5598 1.3855 5.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7097 0.9625 6.8475 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5728 1.4856 4.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0186 1.3308 5.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.9124 0.9975 3.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5045 2.5988 5.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8412 2.2242 3.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8393 3.7079 4.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8484 3.8029 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1106 2.7298 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3949 4.6645 3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0545 5.1913 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8837 5.2558 4.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0338 3.0047 5.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7913 1.4838 4.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0656 1.5872 3.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2967 3.2565 4.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3299 0.6972 3.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4538 2.4528 4.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0705 0.4882 5.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9604 0.9011 4.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6222 0.0500 3.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.8712 1.7779 3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5318 2.4791 6.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5002 3.4581 5.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8739 2.8562 6.6223 H 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 14 1 0 0 0 0
- 1 15 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 16 1 0 0 0 0
- 3 17 1 0 0 0 0
- 3 18 1 0 0 0 0
- 3 19 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 20 1 0 0 0 0
- 4 21 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 22 1 0 0 0 0
- 5 23 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
- 9 10 1 0 0 0 0
- 9 24 1 0 0 0 0
- 9 25 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 12 1 0 0 0 0
- 10 26 1 0 0 0 0
- 11 27 1 0 0 0 0
- 11 28 1 0 0 0 0
- 11 29 1 0 0 0 0
- 12 30 1 0 0 0 0
- 12 31 1 0 0 0 0
- 12 32 1 0 0 0 0
-M END
-> <Boiling Point>
-467.2
-
-$$$$
-
- CDK 0203121541
-
- 32 31 0 0 0 0 0 0 0 0999 V2000
- 1.0726 1.0726 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5847 1.0726 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1413 2.4876 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6613 2.4845 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2182 3.8990 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7382 3.8912 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2935 5.3062 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8185 5.2772 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2570 6.6308 1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5984 6.8840 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7637 8.0859 1.2112 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6548 5.8181 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6742 0.0500 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6673 1.5824 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6674 1.5828 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9638 0.5175 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9608 0.5212 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7730 3.0372 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7545 3.0464 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0321 1.9276 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0439 1.9317 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8597 4.4509 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8275 4.4584 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0997 3.3319 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1263 3.3381 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9420 5.8618 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8980 5.8652 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1898 4.7470 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2312 4.7529 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6584 6.2616 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5524 5.1520 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5877 5.2055 0.2766 H 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 14 1 0 0 0 0
- 1 15 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 16 1 0 0 0 0
- 2 17 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 18 1 0 0 0 0
- 3 19 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 20 1 0 0 0 0
- 4 21 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 22 1 0 0 0 0
- 5 23 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 24 1 0 0 0 0
- 6 25 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 26 1 0 0 0 0
- 7 27 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 28 1 0 0 0 0
- 8 29 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 2 0 0 0 0
- 10 12 1 0 0 0 0
- 12 30 1 0 0 0 0
- 12 31 1 0 0 0 0
- 12 32 1 0 0 0 0
-M END
-> <Boiling Point>
-484.5
-
-$$$$
-
- CDK 0203121541
-
- 33 32 0 0 0 0 0 0 0 0999 V2000
- 1.0725 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5845 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1414 2.4873 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6615 2.4842 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2175 3.8990 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7374 3.8955 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2931 5.3105 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8127 5.3066 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3669 6.7216 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8931 6.6998 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3394 8.0363 1.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6741 0.0500 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6672 1.5826 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6676 1.5825 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9635 0.5176 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9607 0.5207 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7739 3.0372 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7535 3.0459 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0296 1.9313 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0463 1.9271 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8597 4.4476 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8220 4.4601 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0960 3.3448 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1316 3.3363 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9406 5.8587 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8926 5.8726 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1661 4.7572 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2110 4.7446 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0154 7.2719 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9674 7.2846 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2554 6.1948 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3024 6.1391 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2858 8.0043 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 1 14 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 15 1 0 0 0 0
- 2 16 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 17 1 0 0 0 0
- 3 18 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 19 1 0 0 0 0
- 4 20 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 21 1 0 0 0 0
- 5 22 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 23 1 0 0 0 0
- 6 24 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 25 1 0 0 0 0
- 7 26 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 27 1 0 0 0 0
- 8 28 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 29 1 0 0 0 0
- 9 30 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 31 1 0 0 0 0
- 10 32 1 0 0 0 0
- 11 33 1 0 0 0 0
-M END
-> <Boiling Point>
-504.1
-
-$$$$
-
- CDK 0203121541
-
- 33 32 0 0 0 0 0 0 0 0999 V2000
- 1.0726 1.0726 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5847 1.0726 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1409 2.4878 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6607 2.4863 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2150 3.9015 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7350 3.8985 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2902 5.3134 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8097 5.3089 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3615 6.7268 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8766 6.7168 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4772 8.4403 1.2746 S 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6742 0.0500 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6675 1.5825 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6674 1.5828 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9639 0.5184 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9619 0.5208 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7725 3.0364 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7513 3.0473 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0304 1.9303 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0455 1.9320 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8566 4.4511 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8210 4.4619 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0957 3.3420 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1277 3.3443 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9403 5.8635 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8886 5.8735 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1616 4.7516 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2118 4.7546 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0174 7.2767 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9516 7.2835 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2248 6.1685 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2892 6.1722 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7631 8.2114 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 13 1 0 0 0 0
- 1 14 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 15 1 0 0 0 0
- 2 16 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 17 1 0 0 0 0
- 3 18 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 19 1 0 0 0 0
- 4 20 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 21 1 0 0 0 0
- 5 22 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 23 1 0 0 0 0
- 6 24 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 25 1 0 0 0 0
- 7 26 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 27 1 0 0 0 0
- 8 28 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 29 1 0 0 0 0
- 9 30 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 31 1 0 0 0 0
- 10 32 1 0 0 0 0
- 11 33 1 0 0 0 0
-M END
-> <Boiling Point>
-512.3
-
-$$$$
-
- CDK 0203121541
-
- 33 32 0 0 0 0 0 0 0 0999 V2000
- 1.8414 1.8414 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1696 1.8414 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9860 3.0802 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0194 3.2661 1.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4882 4.0662 2.6418 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1785 5.3161 2.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3190 6.2716 3.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2092 7.4425 3.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6430 8.2149 5.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5381 9.3846 5.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9698 10.1609 6.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0948 6.7313 2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9128 7.0818 3.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2643 0.9213 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2378 2.7454 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7506 0.9112 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1728 5.1526 3.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3355 5.7147 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9775 5.7278 4.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2131 7.0584 4.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3824 8.1272 3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6180 8.5784 4.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5186 7.5388 6.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5533 9.0171 5.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6692 10.0558 4.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6180 11.0039 6.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9774 10.5706 6.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8614 9.5298 7.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3633 7.5980 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7867 5.9328 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 7.3911 3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5949 6.2292 4.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1480 7.9104 4.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 14 1 0 0 0 0
- 1 15 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 16 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 17 1 0 0 0 0
- 6 18 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 12 1 0 0 0 0
- 7 19 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 20 1 0 0 0 0
- 8 21 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 22 1 0 0 0 0
- 9 23 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 24 1 0 0 0 0
- 10 25 1 0 0 0 0
- 11 26 1 0 0 0 0
- 11 27 1 0 0 0 0
- 11 28 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 29 1 0 0 0 0
- 12 30 1 0 0 0 0
- 13 31 1 0 0 0 0
- 13 32 1 0 0 0 0
- 13 33 1 0 0 0 0
-M END
-> <Boiling Point>
-489.2
-
-$$$$
-
- CDK 0203121541
-
- 35 34 0 0 0 0 0 0 0 0999 V2000
- 1.0724 1.0724 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5845 1.0724 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1407 2.4874 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6608 2.4866 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2134 3.9024 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7337 3.9022 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2858 5.3183 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8055 5.3164 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3570 6.7338 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8752 6.7191 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5199 8.0798 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7118 8.3349 1.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7085 9.1623 1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6738 0.0500 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6672 1.5820 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6679 1.5833 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9639 0.5178 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9611 0.5213 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7725 3.0367 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7521 3.0471 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0300 1.9310 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0448 1.9327 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8537 4.4521 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8201 4.4619 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0954 3.3462 2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1263 3.3496 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9340 5.8683 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8838 5.8772 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1580 4.7588 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2069 4.7625 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0118 7.2834 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9431 7.2891 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2183 6.1596 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2856 6.1687 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2369 9.9545 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 14 1 0 0 0 0
- 1 15 1 0 0 0 0
- 1 16 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 17 1 0 0 0 0
- 2 18 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 19 1 0 0 0 0
- 3 20 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 21 1 0 0 0 0
- 4 22 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 23 1 0 0 0 0
- 5 24 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 25 1 0 0 0 0
- 6 26 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 27 1 0 0 0 0
- 7 28 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 29 1 0 0 0 0
- 8 30 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 31 1 0 0 0 0
- 9 32 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 33 1 0 0 0 0
- 10 34 1 0 0 0 0
- 11 12 2 0 0 0 0
- 11 13 1 0 0 0 0
- 13 35 1 0 0 0 0
-M END
-> <Boiling Point>
-557.4
-
-$$$$
-
- CDK 0203121541
-
- 35 34 0 0 0 0 0 0 0 0999 V2000
- 1.0726 1.0726 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5846 1.0726 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1421 2.4871 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6619 2.4835 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2192 3.8977 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7378 3.8926 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2972 5.3058 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8150 5.2969 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3633 6.7133 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8665 6.8278 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5048 7.8637 1.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5437 5.6475 1.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9509 5.6809 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6744 0.0500 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6669 1.5829 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6678 1.5825 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9628 0.5179 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9618 0.5199 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7866 3.0323 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7434 3.0508 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0168 1.9454 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0594 1.9112 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8859 4.4259 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8016 4.4787 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0717 3.3716 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1538 3.3036 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9851 5.8162 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8614 5.9035 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1248 4.7909 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2437 4.6932 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0577 7.2105 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9194 7.3181 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2027 4.6204 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4183 6.1169 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2795 6.2223 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 14 1 0 0 0 0
- 1 15 1 0 0 0 0
- 1 16 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 17 1 0 0 0 0
- 2 18 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 19 1 0 0 0 0
- 3 20 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 21 1 0 0 0 0
- 4 22 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 23 1 0 0 0 0
- 5 24 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 25 1 0 0 0 0
- 6 26 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 27 1 0 0 0 0
- 7 28 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 29 1 0 0 0 0
- 8 30 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 31 1 0 0 0 0
- 9 32 1 0 0 0 0
- 10 11 2 0 0 0 0
- 10 12 1 0 0 0 0
- 12 13 1 0 0 0 0
- 13 33 1 0 0 0 0
- 13 34 1 0 0 0 0
- 13 35 1 0 0 0 0
-M END
-> <Boiling Point>
-505
-
-$$$$
-
- CDK 0203121541
-
- 36 35 0 0 0 0 0 0 0 0999 V2000
- 1.0724 1.0724 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5845 1.0724 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1416 2.4871 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6615 2.4839 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2178 3.8986 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7362 3.8957 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2940 5.3095 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8101 5.3075 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3701 6.7198 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8826 6.7175 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4316 8.1402 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8241 8.0705 1.4777 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6737 0.0500 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6669 1.5820 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6674 1.5831 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9625 0.5178 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9618 0.5197 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7874 3.0312 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7414 3.0509 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0152 1.9490 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0604 1.9093 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8868 4.4231 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7972 4.4820 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0669 3.3805 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1561 3.3023 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9861 5.8140 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8531 5.9110 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1176 4.8119 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2502 4.6964 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0855 7.2031 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9093 7.3394 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1699 6.2455 2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3421 6.0880 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2115 8.5942 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.9634 8.7861 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.1508 8.9566 1.4043 H 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 14 1 0 0 0 0
- 1 15 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 16 1 0 0 0 0
- 2 17 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 18 1 0 0 0 0
- 3 19 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 20 1 0 0 0 0
- 4 21 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 22 1 0 0 0 0
- 5 23 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 24 1 0 0 0 0
- 6 25 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 26 1 0 0 0 0
- 7 27 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 28 1 0 0 0 0
- 8 29 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 30 1 0 0 0 0
- 9 31 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 32 1 0 0 0 0
- 10 33 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 34 1 0 0 0 0
- 11 35 1 0 0 0 0
- 12 36 1 0 0 0 0
-M END
-> <Boiling Point>
-518.2
-
-$$$$
-
- CDK 0203121541
-
- 30 30 0 0 0 0 0 0 0 0999 V2000
- 5.6911 5.6911 5.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0813 5.6911 5.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7774 6.8950 5.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0863 8.1012 5.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6907 8.1067 5.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9874 6.8975 5.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4960 6.8262 5.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8112 6.1811 4.8944 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9068 7.5514 6.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4798 7.6401 6.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1383 8.6714 7.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9872 9.4239 5.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3540 9.8952 4.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1370 10.1260 6.8059 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4285 11.3600 6.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7782 11.9028 8.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1432 4.7410 5.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6265 4.7411 5.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8728 6.8948 5.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6371 9.0488 5.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0949 7.9371 5.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0613 6.6459 6.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 8.7973 7.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4960 8.3778 8.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5746 9.6546 7.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7269 12.0593 6.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3415 11.1714 6.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2568 12.8533 8.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4840 11.2143 9.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8546 12.0903 8.4254 H 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 17 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 18 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 19 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 20 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 12 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
- 9 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 21 1 0 0 0 0
- 10 22 1 0 0 0 0
- 11 23 1 0 0 0 0
- 11 24 1 0 0 0 0
- 11 25 1 0 0 0 0
- 12 13 2 0 0 0 0
- 12 14 1 0 0 0 0
- 14 15 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 26 1 0 0 0 0
- 15 27 1 0 0 0 0
- 16 28 1 0 0 0 0
- 16 29 1 0 0 0 0
- 16 30 1 0 0 0 0
-M END
-> <Boiling Point>
-567.2
-
-$$$$
-
- CDK 0203121541
-
- 38 37 0 0 0 0 0 0 0 0999 V2000
- 1.0725 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5844 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1418 2.4872 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6616 2.4830 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2184 3.8976 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7385 3.8908 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2969 5.3047 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8167 5.2967 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3732 6.7111 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8978 6.6805 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3384 8.0334 1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6800 8.2847 1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8470 9.4861 1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7347 7.2178 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6741 0.0500 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6668 1.5818 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6675 1.5831 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9631 0.5175 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9608 0.5208 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7733 3.0370 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7548 3.0462 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0319 1.9250 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0435 1.9299 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8584 4.4495 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8283 4.4566 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1012 3.3311 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1261 3.3386 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9444 5.8584 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9011 5.8630 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1720 4.7360 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2109 4.7440 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0284 7.2685 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9718 7.2694 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2631 6.1494 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3161 6.1568 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7387 7.6606 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.6400 6.5395 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.6600 6.6191 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 15 1 0 0 0 0
- 1 16 1 0 0 0 0
- 1 17 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 18 1 0 0 0 0
- 2 19 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 20 1 0 0 0 0
- 3 21 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 22 1 0 0 0 0
- 4 23 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 24 1 0 0 0 0
- 5 25 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 26 1 0 0 0 0
- 6 27 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 28 1 0 0 0 0
- 7 29 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 30 1 0 0 0 0
- 8 31 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 32 1 0 0 0 0
- 9 33 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 34 1 0 0 0 0
- 10 35 1 0 0 0 0
- 11 12 1 0 0 0 0
- 12 13 2 0 0 0 0
- 12 14 1 0 0 0 0
- 14 36 1 0 0 0 0
- 14 37 1 0 0 0 0
- 14 38 1 0 0 0 0
-M END
-> <Boiling Point>
-517.2
-
-$$$$
-
- CDK 0203121541
-
- 38 37 0 0 0 0 0 0 0 0999 V2000
- 1.0723 1.0723 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5843 1.0723 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1413 2.4870 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6613 2.4836 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2172 3.8985 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7359 3.8942 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2936 5.3083 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8102 5.3033 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3700 6.7162 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8847 6.7081 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4359 8.1235 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9300 8.2244 1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.6093 9.2378 1.4722 O 0 0 0 0 0 0 0 0 0 0 0 0
- 13.6265 7.0761 1.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6735 0.0500 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6667 1.5817 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6674 1.5826 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9626 0.5171 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9614 0.5198 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7873 3.0321 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7433 3.0503 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0166 1.9440 2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0594 1.9150 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8844 4.4290 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8001 4.4766 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0699 3.3694 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1529 3.3108 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9822 5.8236 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8578 5.9008 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1221 4.7938 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2459 4.7049 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0801 7.2156 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9156 7.3229 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1727 6.2153 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3356 6.0935 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1639 8.6064 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.9685 8.7448 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.5531 7.2789 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 15 1 0 0 0 0
- 1 16 1 0 0 0 0
- 1 17 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 18 1 0 0 0 0
- 2 19 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 20 1 0 0 0 0
- 3 21 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 22 1 0 0 0 0
- 4 23 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 24 1 0 0 0 0
- 5 25 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 26 1 0 0 0 0
- 6 27 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 28 1 0 0 0 0
- 7 29 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 30 1 0 0 0 0
- 8 31 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 32 1 0 0 0 0
- 9 33 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 34 1 0 0 0 0
- 10 35 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 36 1 0 0 0 0
- 11 37 1 0 0 0 0
- 12 13 2 0 0 0 0
- 12 14 1 0 0 0 0
- 14 38 1 0 0 0 0
-M END
-> <Boiling Point>
-571.9
-
-$$$$
-
- CDK 0203121541
-
- 39 38 0 0 0 0 0 0 0 0999 V2000
- 1.0725 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5846 1.0725 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1391 2.4881 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6595 2.4868 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2113 3.9031 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7370 3.8786 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1746 5.2285 1.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5882 5.3551 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9020 6.8485 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4042 7.0750 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7380 8.5577 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2390 8.7895 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5726 10.2640 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6740 0.0500 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6675 1.5830 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6677 1.5827 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9642 0.5168 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9596 0.5218 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7710 3.0375 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7530 3.0464 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0299 1.9314 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0425 1.9341 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8529 4.4548 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8190 4.4616 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1123 3.3545 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1438 3.3409 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9958 4.8705 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0359 4.8413 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4764 7.3197 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4105 7.3555 1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8278 6.6064 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8940 6.5633 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3260 9.0233 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2368 9.0732 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6497 8.3283 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7395 8.2705 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.6562 10.4289 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2135 10.7404 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.1161 10.8008 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 14 1 0 0 0 0
- 1 15 1 0 0 0 0
- 1 16 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 17 1 0 0 0 0
- 2 18 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 19 1 0 0 0 0
- 3 20 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 21 1 0 0 0 0
- 4 22 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 23 1 0 0 0 0
- 5 24 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 25 1 0 0 0 0
- 6 26 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 27 1 0 0 0 0
- 8 28 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 29 1 0 0 0 0
- 9 30 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 31 1 0 0 0 0
- 10 32 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 33 1 0 0 0 0
- 11 34 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 35 1 0 0 0 0
- 12 36 1 0 0 0 0
- 13 37 1 0 0 0 0
- 13 38 1 0 0 0 0
- 13 39 1 0 0 0 0
-M END
-> <Boiling Point>
-498.9
-
-$$$$
-
- CDK 0203121541
-
- 41 40 0 0 0 0 0 0 0 0999 V2000
- 1.0723 1.0723 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5845 1.0723 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1407 2.4875 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6609 2.4870 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2148 3.9026 1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7352 3.9011 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2900 5.3163 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8100 5.3134 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3646 6.7287 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8836 6.7259 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4337 8.1439 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9513 8.1318 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5942 9.4934 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7852 9.7512 1.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7808 10.5739 1.3151 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6735 0.0500 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6669 1.5818 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6676 1.5831 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9637 0.5178 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9611 0.5210 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7724 3.0365 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7521 3.0467 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0309 1.9308 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0450 1.9343 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8553 4.4526 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8220 4.4619 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0973 3.3442 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1266 3.3492 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9388 5.8673 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8899 5.8751 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1640 4.7551 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2093 4.7611 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0202 7.2804 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9546 7.2854 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2275 6.1738 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2936 6.1651 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0951 8.6869 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0116 8.7051 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2860 7.5824 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3713 7.5734 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3072 11.3675 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 16 1 0 0 0 0
- 1 17 1 0 0 0 0
- 1 18 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 19 1 0 0 0 0
- 2 20 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 21 1 0 0 0 0
- 3 22 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 23 1 0 0 0 0
- 4 24 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 25 1 0 0 0 0
- 5 26 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 27 1 0 0 0 0
- 6 28 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 29 1 0 0 0 0
- 7 30 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 31 1 0 0 0 0
- 8 32 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 33 1 0 0 0 0
- 9 34 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 35 1 0 0 0 0
- 10 36 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 37 1 0 0 0 0
- 11 38 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 39 1 0 0 0 0
- 12 40 1 0 0 0 0
- 13 14 2 0 0 0 0
- 13 15 1 0 0 0 0
- 15 41 1 0 0 0 0
-M END
-> <Boiling Point>
-585.3
-
-$$$$
-
- CDK 0203121541
-
- 24 26 0 0 0 0 0 0 0 0999 V2000
- 6.1582 6.1582 6.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5493 6.1582 6.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2432 7.3607 6.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5458 8.5648 6.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1496 8.5756 6.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4493 7.3611 6.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9600 7.3296 6.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2399 8.6335 6.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9395 9.8482 6.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4288 9.8795 6.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8437 8.6444 6.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1453 9.8473 6.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8385 11.0505 6.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2296 11.0508 6.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3511 6.2724 6.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0377 10.9368 6.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6165 5.2033 6.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0941 5.2079 6.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3386 7.3651 6.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1005 9.5123 6.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2895 7.6967 6.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 9.8420 6.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2927 12.0002 6.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7709 12.0059 6.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 17 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 18 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 19 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 20 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 10 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 15 2 0 0 0 0
- 8 9 2 0 0 0 0
- 8 11 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 14 1 0 0 0 0
- 10 16 2 0 0 0 0
- 11 12 2 0 0 0 0
- 11 21 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 22 1 0 0 0 0
- 13 14 2 0 0 0 0
- 13 23 1 0 0 0 0
- 14 24 1 0 0 0 0
-M END
-> <Boiling Point>
-653.1
-
-$$$$
-
- CDK 0203121541
-
- 37 37 0 0 0 0 0 0 0 0999 V2000
- 6.0673 6.0673 6.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4536 6.0673 6.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1323 7.2938 6.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4242 8.5020 6.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0361 8.4733 6.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3419 7.2624 6.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8166 7.2444 6.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2987 6.0029 6.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2817 8.4734 6.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4621 7.2635 4.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0231 7.0867 4.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0817 7.3124 2.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4878 5.6761 4.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0484 8.1016 4.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4994 7.2286 6.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5162 5.1137 6.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0106 5.1239 6.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9499 9.4635 6.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4644 9.4145 6.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2007 5.9367 6.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7140 5.0826 6.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5820 6.0129 7.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1818 8.5023 6.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6038 8.4753 7.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6516 9.4055 6.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8448 8.2285 4.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0768 6.4735 4.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0901 7.1983 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4408 8.3207 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7533 6.5933 1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5476 5.5114 3.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2023 4.9128 3.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2828 5.4939 5.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0500 7.9973 4.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9390 7.9745 5.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3876 9.1307 4.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8322 8.1174 6.0704 H 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 16 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 17 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 15 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 19 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 9 1 0 0 0 0
- 7 10 1 0 0 0 0
- 8 20 1 0 0 0 0
- 8 21 1 0 0 0 0
- 8 22 1 0 0 0 0
- 9 23 1 0 0 0 0
- 9 24 1 0 0 0 0
- 9 25 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 26 1 0 0 0 0
- 10 27 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
- 12 28 1 0 0 0 0
- 12 29 1 0 0 0 0
- 12 30 1 0 0 0 0
- 13 31 1 0 0 0 0
- 13 32 1 0 0 0 0
- 13 33 1 0 0 0 0
- 14 34 1 0 0 0 0
- 14 35 1 0 0 0 0
- 14 36 1 0 0 0 0
- 15 37 1 0 0 0 0
-M END
-> <Boiling Point>
-563.6
-
-$$$$
diff --git a/test/data/cpdb_100.csv b/test/data/cpdb_100.csv
deleted file mode 100644
index e691ccc..0000000
--- a/test/data/cpdb_100.csv
+++ /dev/null
@@ -1,101 +0,0 @@
-"STRUCTURE_Parent_SMILES ","STRUCTURE_InChI ","ActivityOutcome_CPDBAS_MultiCellCall ","STRUCTURE_Shown ","TestSubstance_ChemicalName ","ActivityScore_CPDBAS_Rat ","TD50_Hamster_mg mg","TD50_Rat_mmol mmol","ActivityOutcome_CPDBAS_SingleCellCall ","TD50_Rat_Note ","STRUCTURE_MolecularWeight ","TD50_Dog_mg mg","TargetSites_Mouse_BothSexes ","DSSTox_CID ","STRUCTURE_ChemicalName_IUPAC ","NTP_TechnicalReport ","TD50_Cynomolgus_mg mg","ActivityOutcome_CPDBAS_Rat ","ActivityOutcome_CPDBAS_Mutagenicity ","ActivityScore_CPDBAS_Mouse ","STRUCTURE_InChIKey ","ChemicalNote ","ActivityOutcome_CPDBAS_MultiCellCall_Details ","TestSubstance_CASRN ","DSSTox_RID ","TargetSites_Mouse_Male ","TD50_Dog_Primates_Note ","STRUCTURE_Formula ","TD50_Rat_mg mg","TestSubstance_Description ","ActivityScore_CPDBAS_Hamster ","Endpoint ","TargetSites_Cynomolgus ","STRUCTURE_TestedForm_DefinedOrganic ","StudyType ","Note_CPDBAS ","TargetSites_Rhesus ","DSSTox_FileID ","TD50_Mouse_mmol mmol","ActivityOutcome_CPDBAS_Dog_Primates ","ChemicalPage_URL ","TD50_Mouse_Note ","ActivityOutcome_CPDBAS_Hamster ","TD50_Mouse_mg mg","STRUCTURE_ChemicalType ","TargetSites_Rat_Male ","TargetSites_Hamster_Female ","TargetSites_Dog ","TargetSites_Mouse_Female ","TargetSites_Hamster_BothSexes ","STRUCTURE_SMILES ","ActivityOutcome_CPDBAS_Mouse ","TargetSites_Rat_BothSexes ","TargetSites_Hamster_Male ","TD50_Hamster_mmol mmol","TD50_Hamster_Note ","Species ","TargetSites_Rat_Female ","DSSTox_Generic_SID ","TD50_Rhesus_mg mg"
-"NC1C=CC2=C(N=1)NC3=CC=CC=C23","InChI=1/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)/f/h13H,12H2","active","tested chemical","A-alpha-C",blank,blank,blank,"active","blank",183.2122039794922,blank,"blank",1.0,"9H-pyrido[2,3-b]indol-2-amine","blank",blank,"blank","active",35.0,"FJTNLJLPLJDTRM-DXMPFREMCP","blank","multisite active; multisex active","26148-68-5",20001.0,"liver; vascular system","blank","C11H9N3",blank,"single chemical compound",blank,"TD50; Tumor Target Sites","blank","parent","Carcinogenicity","blank","blank","1_CPDBAS_v5d",0.2720000147819519,"blank","http://potency.berkeley.edu/chempages/A-alpha-C.html","TD50 is harmonic mean of more than one positive test","blank",49.79999923706055,"defined organic","blank","blank","blank","liver; vascular system","blank","NC1C=CC2=C(N=1)NC3=CC=CC=C23","active","blank","blank",blank,"blank","mouse","blank",20001.0,blank
-"O=S(NC1=O)(OC(C)=C1)=O","InChI=1/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1/fC4H4NO4S.K/q-1;m","inactive","tested chemical","Acesulfame-K",,,,"inactive","",201.24220275878906,,"",10606.0,"potassium 6-methyl-4-oxo-4H-1,2,3-oxathiazin-3-ide 2,2-dioxide","",,"","",0.0,"WBZFUFAFFUEMEI-COHKJUPYCC","parent [33665-90-6]","multisex inactive","55589-62-3",40770.0,"no positive results","","C4H4KNO4S",,"single chemical compound",,"TD50; Tumor Target Sites","","salt K","Carcinogenicity","Mouse added v5a; chemical added v5a","","2_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACESULFAME-K.html","no positive results","",,"defined organic","","","","no positive results","","O=S([N-]C1=O)(OC(C)=C1)=O.[K+]","inactive","","",,"","mouse","",30606.0,
-"CC=O","InChI=1/C2H4O/c1-2-3/h2H,1H3","active","tested chemical","Acetaldehyde",20.0,565.0,3.4700000286102295,"active","TD50 is harmonic mean of more than one positive test",44.0526008605957,,"",2.0,"acetaldehyde","",,"active","inactive",,"IKHGUXGNUITLKF-UHFFFAOYAB","","multisite active; multisex active; multispecies active","75-07-0",20002.0,"","","C2H4O",153.0,"single chemical compound",1.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","3_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETALDEHYDE.html","","active",,"defined organic","nasal cavity","oral cavity","","","","CC=O","","","nasal cavity; oral cavity",12.800000190734863,"TD50 is harmonic mean of more than one positive test","rat; hamster","nasal cavity",39224.0,
-"CC=NN(C)C=O","InChI=1/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+","active","tested chemical","Acetaldehyde methylformylhydrazone",,,,"active","",100.12000274658203,,"",3.0,"N'-[(1E)-ethylidene]-N-methylformic hydrazide","",,"","inactive",46.0,"IMAGWKUTFZRWSB-HWKANZROBR","","multisite active; multisex active","16568-02-8",20003.0,"lung; preputial gland","","C4H8N2O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","4_CPDBAS_v5d",0.025100000202655792,"","http://potency.berkeley.edu/chempages/ACETALDEHYDE%20METHYLFORMYLHYDRAZONE.html","TD50 is harmonic mean of more than one positive test","",2.509999990463257,"defined organic","","","","clitoral gland; lung; stomach","","CC=NN(C)C=O","active","","",,"","mouse","",39225.0,
-"CC=NO","InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+","","tested chemical","Acetaldoxime",0.0,,,"inactive","no positive results",59.06719970703125,,"",4.0,"(1E)-acetaldehyde oxime","",,"inactive","inactive",,"FZENGILVLUJGJX-NSCUHMNNBP","","","107-29-9",20004.0,"","","C2H5NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","5_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETALDOXIME.html","","",,"defined organic","no positive results","","","","","CC=NO","","","",,"","rat","",20004.0,
-"CC(=O)N","InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2","active","tested chemical","Acetamide",21.0,,3.049999952316284,"active","TD50 is harmonic mean of more than one positive test",59.06719970703125,,"",5.0,"acetamide","",,"active","inactive",9.0,"DLFVBJFMPXGRIB-ZZOWFUDICC","","multisite active; multisex active; multispecies active","60-35-5",20005.0,"hematopoietic system","","C2H5NO",180.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","6_CPDBAS_v5d",51.0,"","http://potency.berkeley.edu/chempages/ACETAMIDE.html","","",3010.0,"defined organic","liver","","","no positive results","","CC(=O)N","active","","",,"","rat; mouse","liver",20005.0,
-"C1(=CC=C(C=C1)O)NC(C)=O","InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H","active","tested chemical","Acetaminophen",20.0,,3.2699999809265137,"active","TD50 is harmonic mean of more than one positive test",151.16259765625,,"",6.0,"N-(4-hydroxyphenyl)acetamide","TR 394; final call in CPDB differs due to additional data",,"active","inactive",17.0,"RZVAJINKPMORJF-BGGKNDAXCW","","multisite active; multisex active; multispecies active","103-90-2",20006.0,"liver","","C8H9NO2",495.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","7_CPDBAS_v5d",10.699999809265137,"","http://potency.berkeley.edu/chempages/ACETAMINOPHEN.html","TD50 is harmonic mean of more than one positive test","",1620.0,"defined organic","liver; urinary bladder","","","liver","","C1(=CC=C(C=C1)O)NC(C)=O","active","","",,"","rat; mouse","liver; urinary bladder",20006.0,
-"O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2","InChI=1/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)/f/h16-17H","inactive","tested chemical","Acetohexamide",0.0,,,"inactive","no positive results",324.3952941894531,,"",7.0,"4-acetyl-N-[(cyclohexylamino)carbonyl]benzenesulfonamide","TR 050",,"inactive","inactive",0.0,"VGZSUPCWNCWDAN-XQMQJMAZCC","","multisex inactive; multispecies inactive","968-81-0",20007.0,"no positive results","","C15H20N2O4S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","8_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETOHEXAMIDE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2","inactive","","",,"","rat; mouse","no positive results",20007.0,
-"C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-]","InChI=1/C10H10N4O3S/c1-6(2)12-13-10-11-5-8(18-10)7-3-4-9(17-7)14(15)16/h3-5H,1-2H3,(H,11,13)/f/h13H","","tested chemical","Acetone[4-(5-nitro-2-furyl)-2-thiazolyl] hydrazone",43.0,,0.022700000554323196,"active","",266.27398681640625,,"",8.0,"propan-2-one [5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]hydrazone","",,"active","",,"CUWVNOSSZYUJAE-NDKGDYFDCK","","","18523-69-8",20008.0,"","","C10H10N4O3S",6.050000190734863,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","9_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETONE[4-(5-NITRO-2-FURYL)-2-THIAZOLYL]HYDRAZONE.html","","",,"defined organic","","","","","","C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-]","","","",,"","rat","stomach",20008.0,
-"CC#N","InChI=1/C2H3N/c1-2-3/h1H3","inactive","tested chemical","Acetonitrile ",0.0,,,"inactive","no positive results",41.05189895629883,,"",9.0,"acetonitrile","TR 447",,"inactive","inactive",0.0,"WEVYAHXRMPXWCK-UHFFFAOYAJ","","multisex inactive; multispecies inactive","75-05-8",20009.0,"no positive results","","C2H3N",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","10_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETONITRILE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","CC#N","inactive","","",,"","rat; mouse","no positive results",20009.0,
-"CC(=NO)C","InChI=1/C3H7NO/c1-3(2)4-5/h5H,1-2H3","","tested chemical","Acetoxime",34.0,,0.16599999368190765,"active","",73.09380340576172,,"",10.0,"propan-2-one oxime","",,"active","",,"PXAJQJMDEXJWFB-UHFFFAOYAK","","","127-06-0",20010.0,"","","C3H7NO",12.100000381469727,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","11_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETOXIME.html","","",,"defined organic","liver","","","","","CC(=NO)C","","","",,"","rat","no positive results",20010.0,
-"O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C","InChI=1/C12H12O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h3-6,10H,1,7H2,2H3","","tested chemical","1'-Acetoxysafrole",35.0,,0.11400000005960464,"active","TD50 is harmonic mean of more than one positive test",220.22129821777344,,"",11.0,"1-(1,3-benzodioxol-5-yl)prop-2-en-1-yl acetate","",,"active","active",0.0,"TXUCQVJZBXYDKH-UHFFFAOYAY","","","34627-78-6",20011.0,"no positive results","","C12H12O4",25.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","12_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1'-ACETOXYSAFROLE.html","no positive results","",,"defined organic","stomach","","","","","O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C","inactive","","",,"","rat; mouse","",39226.0,
-"N(NC(C)=O)C1=CC=C(C=C1)CO","InChI=1/C9H12N2O2/c1-7(13)10-11-9-4-2-8(6-12)3-5-9/h2-5,11-12H,6H2,1H3,(H,10,13)/f/h10H","active","tested chemical","N'-Acetyl-4-(hydroxymethyl) phenylhydrazine",,,,"active","",180.20599365234375,,"",12.0,"N'-[4-(hydroxymethyl)phenyl]acetohydrazide","",,"","",27.0,"UFFJUAYKLIGSJF-KZFATGLACR","","multisite active; multisex active","65734-38-5",20012.0,"lung; vascular system","","C9H12N2O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","13_CPDBAS_v5d",1.340000033378601,"","http://potency.berkeley.edu/chempages/N'-ACETYL-4-(HYDROXYMETHYL)PHENYLHYDRAZINE.html","TD50 is harmonic mean of more than one positive test","",241.0,"defined organic","","","","lung; vascular system","","N(NC(C)=O)C1=CC=C(C=C1)CO","active","","",,"","mouse","",20012.0,
-"N(NC(C)=O)C(C1=CC=NC=C1)=O","InChI=1/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)/f/h10-11H","active","tested chemical","1-Acetyl-2-isonicotinoylhydrazine",,,,"active","",179.17799377441406,,"",13.0,"N'-acetylpyridine-4-carbohydrazide","",,"","",25.0,"CVBGNAKQQUWBQV-PZWAIHAUCF","","multisex active","1078-38-2",20013.0,"lung","","C8H9N3O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","14_CPDBAS_v5d",1.840000033378601,"","http://potency.berkeley.edu/chempages/1-ACETYL-2-ISONICOTINOYLHYDRAZINE.html","TD50 is harmonic mean of more than one positive test","",330.0,"defined organic","","","","lung","","N(NC(C)=O)C(C1=CC=NC=C1)=O","active","","",,"","mouse","",20013.0,
-"O=C1C(C(=O)OC(=C1)C)C(=O)C","InChI=1/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3","inactive","tested chemical","3-Acetyl-6-methyl-2,4-pyrandione",,,,"inactive","",168.1488037109375,,"",14.0,"3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione","",,"","",0.0,"PGRHXDWITVMQBC-UHFFFAOYAH","tautomers","multisex inactive","520-45-6",20014.0,"no positive results","","C8H8O4",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","15_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/3-ACETYL-6-METHYL-2,4-PYRANDIONE.html","no positive results","",,"defined organic","","","","no positive results","","O=C1C(C(=O)OC(=C1)C)C(=O)C","inactive","","",,"","mouse","",20014.0,
-"C1(NNC(C)=O)=CC=CC=C1","InChI=1/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)/f/h9H","active","tested chemical","1-Acetyl-2-phenylhydrazine",,,,"active","",150.17779541015625,,"",15.0,"N'-phenylacetohydrazide","",,"","active",34.0,"UICBCXONCUFSOI-BGGKNDAXCP","","multisex active","114-83-0",20015.0,"vascular system","","C8H10N2O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","16_CPDBAS_v5d",0.3409999907016754,"","http://potency.berkeley.edu/chempages/1-ACETYL-2-PHENYLHYDRAZINE.html","TD50 is harmonic mean of more than one positive test","",51.20000076293945,"defined organic","","","","vascular system","","C1(NNC(C)=O)=CC=CC=C1","active","","",,"","mouse","",20015.0,
-"CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2","InChI=1/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)/f/h15H","","tested chemical","4-Acetylaminobiphenyl",49.0,,0.00559999980032444,"active","",211.26280212402344,,"",16.0,"N-biphenyl-4-ylacetamide","",,"active","",,"SVLDILRDQOVJED-YAQRNVERCM","","","4075-79-0",20016.0,"","","C14H13NO",1.1799999475479126,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","17_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-ACETYLAMINOBIPHENYL.html","","",,"defined organic","","","","","","CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2","","","",,"","rat","mammary gland",39243.0,
-"CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1","InChI=1/C15H13NO/c1-10(17)16-15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15/h2-8H,9H2,1H3,(H,16,17)/f/h16H","","tested chemical","1-Acetylaminofluorene",0.0,,,"inactive","no positive results",223.2738037109375,,"",17.0,"N-9H-fluoren-1-ylacetamide","",,"inactive","",,"POECHIXSIXBYKI-WYUMXYHSCQ","","","28314-03-6",20017.0,"","","C15H13NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","18_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-ACETYLAMINOFLUORENE.html","","",,"defined organic","","","","","","CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1","","","",,"","rat","no positive results",20017.0,
-"C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O","InChI=1/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)/f/h16H","active","tested chemical","2-Acetylaminofluorene",49.0,17.399999618530273,0.005499999970197678,"active","TD50 is harmonic mean of more than one positive test",223.26980590820312,,"",18.0,"N-9H-fluoren-2-ylacetamide","",,"active","active",45.0,"CZIHNRWJTSTCEX-WYUMXYHSCF","","multisite active; multisex active; multispecies active","53-96-3",20018.0,"liver; urinary bladder","no positive results for Rhesus","C15H13NO",1.2200000286102295,"single chemical compound",53.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","no positive results","19_CPDBAS_v5d",0.03400000184774399,"inactive","http://potency.berkeley.edu/chempages/2-ACETYLAMINOFLUORENE.html","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results","active",7.590000152587891,"defined organic","liver; mammary gland; skin","no positive results","","liver; urinary bladder","","C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O","active","","liver",0.0778999999165535,"","rat; mouse; hamster; rhesus","liver; mammary gland; skin",39227.0,
-"C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O","InChI=1/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)/f/h16H","","tested chemical","4-Acetylaminofluorene",0.0,,,"inactive","no positive results",223.26980590820312,,"",19.0,"N-9H-fluoren-4-ylacetamide","",,"inactive","active",,"PHPWISAFHNEMSR-WYUMXYHSCU","","","28322-02-3",20019.0,"","","C15H13NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","20_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-ACETYLAMINOFLUORENE.html","","",,"defined organic","","","","","","C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O","","","",,"","rat","no positive results",20019.0,
-"O=C(O)Cc1ccc(cc1)NC(C)=O","InChI=1/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/f/h11,13H","inactive","tested chemical","4-Acetylaminophenylacetic acid",0.0,,,"inactive","no positive results",193.19920349121094,,"",20.0,"[4-(acetylamino)phenyl]acetic acid","",,"inactive","",0.0,"MROJXXOCABQVEF-KZZMUEETCP","","multisex inactive; multispecies inactive","18699-02-0",20020.0,"no positive results","","C10H11NO3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a; Mouse added v2a","","21_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-ACETYLAMINOPHENYLACETIC%20ACID.html","no positive results","",,"defined organic","no positive results","","","no positive results","","O=C(O)Cc1ccc(cc1)NC(C)=O","inactive","","",,"","rat; mouse","no positive results",20020.0,
-"CC(=O)N[C@@H](CS)C(=O)O","InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H","","tested chemical","N-acetylcysteine",0.0,,,"inactive","no positive results",163.1949005126953,,"",21.0,"N-acetyl-L-cysteine","",,"inactive","",,"PWKSKIMOESPYIA-JVBVHTJODB","stereochem","","616-91-1",20021.0,"","","C5H9NO3S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a","","22_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/N-ACETYLCYSTEINE.html","","",,"defined organic","no positive results","","","","","CC(=O)N[C@@H](CS)C(=O)O","","","",,"","rat","",20021.0,
-"OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]","InChI=1/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)/f/h20H","active","tested chemical","Acifluorfen",,,,"active","",361.65728759765625,,"",22.0,"5-{[2-chloro-4-(trifluoromethyl)phenyl]oxy}-2-nitrobenzoic acid","",,"","",33.0,"NUFNQYOELLVIPL-UYBDAZJACV","","multisite active; multisex active","50594-66-6",20022.0,"liver; stomach","","C14H7ClF3NO5",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","23_CPDBAS_v5d",0.38999998569488525,"","http://potency.berkeley.edu/chempages/ACIFLUORFEN.html","TD50 is harmonic mean of more than one positive test","",141.0,"defined organic","","","","liver; stomach","","OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]","active","","",,"","mouse","",20022.0,
-"C=CC=O","InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2","inactive","tested chemical","Acrolein ",0.0,,,"inactive","no positive results",56.06330108642578,,"",23.0,"acrylaldehyde","",,"inactive","active",0.0,"HGINCPLSRVDWNT-UHFFFAOYAQ","","multisex inactive; multispecies inactive","107-02-8",20023.0,"no positive results","","C3H4O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","24_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACROLEIN.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C=CC=O","inactive","","",,"","rat; mouse","no positive results",20023.0,
-"C=CC(OCC)OCC","InChI=1/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3","inactive","tested chemical","Acrolein diethylacetal",0.0,,,"inactive","no positive results",130.1864013671875,,"",24.0,"3,3-bis(ethyloxy)prop-1-ene","",,"inactive","",,"MCIPQLOKVXSHTD-UHFFFAOYAI","","multisex inactive","3054-95-3",20024.0,"","","C7H14O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","25_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACROLEIN%20DIETHYLACETAL.html","","",,"defined organic","no positive results","","","","","C=CC(OCC)OCC","","","",,"","rat","no positive results",20024.0,
-"C=C/C=N/O","InChI=1/C3H5NO/c1-2-3-4-5/h2-3,5H,1H2/b4-3+","inactive","tested chemical","Acrolein oxime",0.0,,,"inactive","no positive results",71.07859802246094,,"",25.0,"(1E)-prop-2-enal oxime","",,"inactive","",,"KMNIXISXZFPRDC-ONEGZZNKBI","","multisex inactive","5314-33-0",20025.0,"","","C3H5NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","26_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACROLEIN%20OXIME.html","","",,"defined organic","no positive results","","","","","C=C/C=N/O","","","",,"","rat","no positive results",20025.0,
-"CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O","InChI=1/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3","active","tested chemical","Acronycine",55.0,,0.0015999999595806003,"active","positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test",321.36981201171875,,"",26.0,"3,3,12-trimethyl-6-(methyloxy)-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one","TR 49",,"active","",0.0,"SMPZPKRDRQOOHT-UHFFFAOYAD","","multisite active; multisex active","7008-42-6",20026.0,"NTP bioassay inadequate","","C20H19NO3",0.5049999952316284,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","ActivityOutcome_CPDBAS_Mouse modified v5d","","27_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACRONYCINE.html","only experiment is NCI NTP bioassay inadequate","",,"defined organic","bone; peritoneal cavity","","","NTP bioassay inadequate","","CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O","unspecified","","",,"","rat; mouse","mammary gland; peritoneal cavity",20026.0,
-"NC(=O)C=C","InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2","active","tested chemical","Acrylamide ",39.0,,0.052799999713897705,"active","TD50 is harmonic mean of more than one positive test",71.0779037475586,,"",27.0,"acrylamide","",,"active","inactive",,"HRPVXLWXLXDGHG-LGEMBHMGCJ","","multisite active; multisex active","79-06-1",20027.0,"","","C3H5NO",3.75,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat modified v3a","","28_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACRYLAMIDE.html","","",,"defined organic","nervous system; peritoneal cavity; thyroid gland","","","","","NC(=O)C=C","","","",,"","rat","clitoral gland; mammary gland; nervous system; oral cavity; thyroid gland; uterus",20027.0,
-"OC(=O)C=C","InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H","inactive","tested chemical","Acrylic acid",0.0,,,"inactive","no positive results",72.06269836425781,,"",28.0,"acrylic acid","",,"inactive","inactive",,"NIXOWILDQLNWCW-JLSKMEETCA","","multisex inactive","79-10-7",20028.0,"","","C3H4O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","29_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACRYLIC%20ACID.html","","",,"defined organic","no positive results","","","","","OC(=O)C=C","","","",,"","rat","no positive results",39229.0,
-"C=CC#N","InChI=1/C3H3N/c1-2-3-4/h2H,1H2","active","tested chemical","Acrylonitrile ",31.0,,0.3179999887943268,"active","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results",53.062599182128906,,"",29.0,"acrylonitrile","",,"active","active",39.0,"NLHHRLWOUZZQLW-UHFFFAOYAG","","multisite active; multisex active","107-13-1",20029.0,"harderian gland; stomach","","C3H3N",16.899999618530273,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Mouse added v5a","","30_CPDBAS_v5d",0.11900000274181366,"","http://potency.berkeley.edu/chempages/ACRYLONITRILE.html","TD50 is harmonic mean of more than one positive test","",6.320000171661377,"defined organic","ear Zymbals gland; nervous system; oral cavity; small intestine; stomach","","","harderian gland; stomach","","C=CC#N","active","","",,"","rat; mouse","ear Zymbals gland; mammary gland; nasal cavity; nervous system; oral cavity; small intestine; stomach",20029.0,
-"O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N","InChI=1/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)73(16)50(30(6)7)63(88)90-35(12)46(57(82)67-44)69-55(80)41-42(64)51(78)33(10)53-48(41)65-47-36(23-22-32(9)52(47)91-53)54(79)68-45-34(11)89-62(87)49(29(4)5)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(45)81/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t31-,34+,35+,37-,38-,43+,44+,45-,46-,49-,50-/m0/s1/f/h66-69H","","representative component in mixture","Actinomycin C",0.0,,,"inactive","no positive results",1269.443603515625,,"",30.0,"2-amino-4,6-dimethyl-3-oxo-N~9~-[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N~1~-{(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6-(1-methylethyl)","",,"inactive","",,"QCXJFISCRQIYID-IFORFJDKDU","mixture of actinomycin C1 [50-76-0] (10%), actinomycin C2 [2612-14-8] (45%), and actinomycin C3 [6156-47-4] (45%), structure shown C2, stereochem","","8052-16-2",20030.0,"","","C63H88N12O16",,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","31_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACTINOMYCIN%20C.html","","",,"defined organic","no positive results","","","","","O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N","","","",,"","rat","",20030.0,
-"C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C","InChI=1/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1/f/h65-68H","active","tested chemical","Actinomycin D",88.0,,0.0,"active","positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test",1255.4169921875,,"",31.0,"2-amino-4,6-dimethyl-3-oxo-N,N'-bis[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-3H-phenoxazine-1,9-dicarboxamide","",,"active","inactive",,"RJURFGZVJUQBHK-HQANWYOLDQ","stereochem","multisex active","50-76-0",20031.0,"","","C62H86N12O16",0.0010999999940395355,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat_Note modified v5a","","32_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACTINOMYCIN%20D.html","","",,"defined organic","peritoneal cavity","","","","","C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C","","","",,"","rat","peritoneal cavity",20031.0,
-"NC(=O)CCCCC(=O)N","InChI=1/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)/f/h7-8H2","inactive","tested chemical","Adipamide",0.0,,,"inactive","no positive results",144.1717071533203,,"",32.0,"hexanediamide","",,"inactive","inactive",0.0,"GVNWZKBFMFUVNX-UNXFWZPKCL","","multisex inactive; multispecies inactive","628-94-4",20032.0,"no positive results","","C6H12N2O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","33_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ADIPAMIDE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","NC(=O)CCCCC(=O)N","inactive","","",,"","rat; mouse","no positive results",20032.0,
-"O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1","InChI=1/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-/f/h12H2","active","tested chemical","AF-2",35.0,164.0,0.11800000071525574,"active","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results",248.1916046142578,,"",33.0,"(2Z)-2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide","",,"active","active",31.0,"LYAHJFZLDZDIOH-SDXKRDFODJ","stereochem","multisite active; multisex active; multispecies active","3688-53-7",20033.0,"stomach","","C11H8N2O5",29.399999618530273,"single chemical compound",30.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","structure modified v5b","","34_CPDBAS_v5d",0.527999997138977,"","http://potency.berkeley.edu/chempages/AF-2.html","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results","active",131.0,"defined organic","mammary gland","stomach","","stomach","","O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1","active","","esophagus; stomach",0.6610000133514404,"TD50 is harmonic mean of more than one positive test","rat; mouse; hamster","mammary gland",20033.0,
-"O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC","InChI=1/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9+,17-/m0/s1","","tested chemical","Aflatoxicol",78.0,,0.0,"active","",314.29400634765625,,"",34.0,"(1R,6aS,9aS)-1-hydroxy-4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one","",,"active","active",,"WYIWLDSPNDMZIT-BTKFHORUBM","stereochem","","29611-03-8",20034.0,"","","C17H14O6",0.0024999999441206455,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","35_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AFLATOXICOL.html","","",,"defined organic","liver","","","","","O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC","","","",,"","rat","",20034.0,
-"C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC","InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3","active","tested chemical","Aflatoxin B1",77.0,,0.0,"active","TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable; greater than ten-fold variation among TD50 values for positive results",312.2735900878906,,"",35.0,"4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione","",0.020099999383091927,"active","active",0.0,"OQIQSTLJSLGHID-UHFFFAOYAB","","multisite active; multisex active; multispecies active","1162-65-8",20035.0,"no positive results","Tree Shrew (TD50=0.0269; Target Sites=liver)","C17H12O6",0.0031999999191612005,"single chemical compound",,"TD50; Tumor Target Sites","gall bladder; liver; vascular system","parent","Carcinogenicity","TD50_Rat_Note modified v5a","gall bladder; liver; vascular system","36_CPDBAS_v5d",,"active","http://potency.berkeley.edu/chempages/AFLATOXIN%20B1.html","no positive results","",,"defined organic","kidney; large intestine; liver","","","no positive results","","C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC","inactive","","",,"","rat; mouse; rhesus; cynomolgus; tree shrew","large intestine; liver",20035.0,0.008200000040233135
-"O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1","InChI=1/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3","active","representative component in mixture","Aflatoxin, crude",50.0,,,"active","TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active",328.27301025390625,,"",36.0,"5-(methyloxy)-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione","",,"active","",50.0,"XWIYFDMXXLINPU-UHFFFAOYAD","mixture of aflatoxins, structure shown G1 [1165-39-5]","multisite active; multispecies active","1402-68-2",20036.0,"hematopoietic system","","C17H12O7",0.003000000026077032,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture","","37_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AFLATOXIN,%20CRUDE.html","","",0.34299999475479126,"defined organic","liver","","","","","O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1","active","","",,"","rat; mouse","",20036.0,
-"","InChI=1//","inactive","no structure","Agar",0.0,,,"inactive","no positive results",,,"",,"","TR 230",,"inactive","",0.0,"MOSFIJXAXDLOML-UHFFFAOYAM","","multisex inactive; multispecies inactive","9002-18-0",20037.0,"no positive results","","",,"mixture or formulation",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","38_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AGAR.html","no positive results","",,"no structure","no positive results","","","no positive results","","","inactive","","",,"","rat; mouse","no positive results",20037.0,
-"C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl","InChI=1/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)/f/h13H","inactive","tested chemical","Alclofenac",0.0,,,"inactive","no positive results",226.6562042236328,,"",38.0,"[3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid","",,"inactive","",,"ARHWPKZXBHOEEE-NDKGDYFDCL","","multisex inactive","22131-79-9",20038.0,"","","C11H11ClO3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a","","39_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALCLOFENAC.html","","",,"defined organic","no positive results","","","","","C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl","","","",,"","rat","no positive results",20038.0,
-"CC(C=NOC(=O)NC)(SC)C","InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H","inactive","tested chemical","Aldicarb",0.0,,,"inactive","no positive results",190.2633056640625,,"",39.0,"(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime","TR 136",,"inactive","inactive",0.0,"QGLZXHRNAYXIBU-RVKZGWQMDN","","multisex inactive; multispecies inactive","116-06-3",20039.0,"no positive results","","C7H14N2O2S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","40_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALDICARB.html","no positive results","",,"defined organic","no positive results","","","no positive results","","CC(C=NOC(=O)NC)(SC)C","inactive","","",,"","rat; mouse","no positive results",39223.0,
-"ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2","InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2","","tested chemical","Aldrin",0.0,,,"active","no positive results",364.909912109375,,"liver",40.0,"1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene","TR 21; final call in CPDB differs due to additional data",,"inactive","inactive",56.0,"QBYJBZPUGVGKQQ-UHFFFAOYAT","stereochem","","309-00-2",20040.0,"liver","","C12H8Cl6",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","41_CPDBAS_v5d",0.0035000001080334187,"","http://potency.berkeley.edu/chempages/ALDRIN.html","TD50 is harmonic mean of more than one positive test","",1.2699999809265137,"defined organic","no positive results","","","","","ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2","active","","",,"","rat; mouse","no positive results",20040.0,
-"O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)(O)=O","InChI=1/C18H30O3S.Na/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1/fC18H29O3S.Na/q-1;m","inactive","representative isomer in mixture","Alkylbenzenesulfonate, linear",0.0,,,"inactive","no positive results",348.4757995605469,,"",41.0,"sodium 4-(dodecan-2-yl)benzenesulfonate","",,"inactive","",,"GHRHULTYHYEOQB-MFZBKVKLCJ","mixture of C10-13 alkylbenzenesulfonates average 11.6; with phenyl attachment varying in apprpx equal amounts between C-2,3,4,5 or 6; structure shown C12 attached at C2","multisex inactive","42615-29-2",20041.0,"","","C18H29NaO3S",,"mixture or formulation",,"TD50; Tumor Target Sites","","salt Na","Carcinogenicity","structure modified v5b","","42_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALKYLBENZENESULFONATE,%20LINEAR.html","","",,"defined organic","no positive results","","","","","O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)([O-])=O.[Na+]","","","",,"","rat","no positive results",20041.0,
-"[O-][N+](C)(C)CCCCCCCCCC","InChI=1/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3","inactive","representative isomer in mixture","Alkyldimethylamine oxides, commercial grade",0.0,,,"inactive","no positive results",201.34890747070312,,"",42.0,"decyl(dimethyl)amine oxide","",,"inactive","",,"ZRKZFNZPJKEWPC-UHFFFAOYAU","mixture, C10-16 [70592-80-2], C12-18 [68955-55-5], C12-16 [68439-70-3], C14-18 [68390-99-8], structure shown C-12","multisex inactive","NOCAS",20042.0,"","","C12H27NO",,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","43_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALKYLDIMETHYLAMINE%20OXIDES,%20COMMERCIAL%20GRADE.html","","",,"defined organic","no positive results","","","","","[O-][N+](C)(C)CCCCCCCCCC","","","",,"","rat","no positive results",20042.0,
-"O=C1C(NC(=O)N1)NC(=O)N","InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2","inactive","tested chemical","Allantoin",0.0,,,"inactive","no positive results",158.11639404296875,,"",43.0,"1-(2,5-dioxoimidazolidin-4-yl)urea","",,"inactive","",,"POJWUDADGALRAB-BANUENCFCI","","multisex inactive","97-59-6",20043.0,"","","C4H6N4O3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","44_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLANTOIN.html","","",,"defined organic","no positive results","","","","","O=C1C(NC(=O)N1)NC(=O)N","","","",,"","rat","no positive results",20043.0,
-"C=CCO","InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2","inactive","tested chemical","Allyl alcohol",0.0,,,"inactive","no positive results",58.0791015625,,"",44.0,"prop-2-en-1-ol","",,"inactive","inactive",,"XXROGKLTLUQVRX-UHFFFAOYAC","","multisex inactive","107-18-6",20044.0,"","","C3H6O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Mutagenicity_SAL_CPDB added v3a","","45_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLYL%20ALCOHOL.html","","",,"defined organic","no positive results","","","","","C=CCO","","","",,"","rat","no positive results",20044.0,
-"C=CCCl","InChI=1/C3H5Cl/c1-2-3-4/h2H,1,3H2","inactive","tested chemical","Allyl chloride",0.0,,,"inactive","only experiment is NCI NTP bioassay inadequate",76.5248031616211,,"",45.0,"3-chloroprop-1-ene","TR 73",,"unspecified","active",0.0,"OSDWBNJEKMUWAV-UHFFFAOYAQ","","multisex inactive","107-05-1",20045.0,"no positive results","","C3H5Cl",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","ActivityOutcome_CPDBAS_Mouse modified v5d","","46_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLYL%20CHLORIDE.html","no positive results","",,"defined organic","NTP bioassay inadequate","","","no positive results","","C=CCCl","inactive","","",,"","rat; mouse","NTP bioassay inadequate",39231.0,
-"C=CCOCC1CO1","InChI=1/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2","","tested chemical","Allyl glycidyl ether",0.0,,,"active","no positive results",114.14240264892578,,"",46.0,"2-[(allyloxy)methyl]oxirane","TR 376",,"inactive","active",26.0,"LSWYGACWGAICNM-UHFFFAOYAR","","","106-92-3",20046.0,"nasal cavity","","C6H10O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","47_CPDBAS_v5d",1.590000033378601,"","http://potency.berkeley.edu/chempages/ALLYL%20GLYCIDYL%20ETHER.html","","",182.0,"defined organic","no positive results","","","no positive results","","C=CCOCC1CO1","active","","",,"","rat; mouse","no positive results",39232.0,
-"C=CCN=C=S","InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2","","tested chemical","Allyl isothiocyanate",26.0,,0.9679999947547913,"active","",99.1541976928711,,"",47.0,"3-isothiocyanatoprop-1-ene","TR 234",,"active","active",0.0,"ZOJBYZNEUISWFT-UHFFFAOYAS","","","57-06-7",20047.0,"no positive results","","C4H5NS",96.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","48_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLYL%20ISOTHIOCYANATE.html","no positive results","",,"defined organic","urinary bladder","","","no positive results","","C=CCN=C=S","inactive","","",,"","rat; mouse","no positive results",20047.0,
-"O=C(CC(C)C)OCC=C","InChI=1/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3","active","tested chemical","Allyl isovalerate",26.0,,0.8650000095367432,"active","",142.1956024169922,,"",48.0,"allyl 3-methylbutanoate","TR 253",,"active","inactive",32.0,"HOMAGVUCNZNWBC-UHFFFAOYAF","","multisex active; multispecies active","2835-39-4",20048.0,"no positive results","","C8H14O2",123.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","49_CPDBAS_v5d",0.44200000166893005,"","http://potency.berkeley.edu/chempages/ALLYL%20ISOVALERATE.html","","",62.79999923706055,"defined organic","hematopoietic system","","","hematopoietic system","","O=C(CC(C)C)OCC=C","active","","",,"","rat; mouse","no positive results",39233.0,
-"NC(=O)N(CC=C)N=O","InChI=1/C4H7N3O2/c1-2-3-7(6-9)4(5)8/h2H,1,3H2,(H2,5,8)/f/h5H2","active","tested chemical","1-Allyl-1-nitrosourea",52.0,,0.0026000000070780516,"active","TD50 is harmonic mean of more than one positive test",129.11819458007812,,"",49.0,"1-nitroso-1-prop-2-en-1-ylurea","",,"active","",,"WBBDVRPSJSJSPC-GLFQYTTQCA","","multisite active; multisex active","760-56-5",20049.0,"","","C4H7N3O2",0.3409999907016754,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","50_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-ALLYL-1-NITROSOUREA.html","","",,"defined organic","large intestine; lung; stomach","","","","","NC(=O)N(CC=C)N=O","","","",,"","rat","mammary gland; stomach; uterus",20049.0,
-"C=CCNN","InChI=1/C3H8N2.ClH/c1-2-3-5-4;/h2,5H,1,3-4H2;1H","active","tested chemical","Allylhydrazine.HCl",,,,"active","",108.57050323486328,,"",50.0,"prop-2-en-1-ylhydrazine hydrochloride","",,"","",34.0,"PWGPATVPEGLIAN-UHFFFAOYAO","parent [7422-78-8]","multisite active; multisex active","52207-83-7",20050.0,"lung","","C3H9ClN2",,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","51_CPDBAS_v5d",0.3149999976158142,"","http://potency.berkeley.edu/chempages/ALLYLHYDRAZINE.HCl.html","TD50 is harmonic mean of more than one positive test","",34.20000076293945,"defined organic","","","","lung; vascular system","","C=CCNN.HCl","active","","",,"","mouse","",20050.0,
-"","InChI=1/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4/fAl.K.2O4S/q2m;2*-2","inactive","tested chemical","Aluminum potassium sulfate",0.0,,,"inactive","no positive results",258.18670654296875,,"",51.0,"aluminum potassium sulfate","",,"inactive","",0.0,"GRLPQNLYRHEGIJ-MHPHYJPNCZ","","multisex inactive; multispecies inactive","10043-67-1",20051.0,"no positive results","","AlKO8S2",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","52_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALUMINUM%20POTASSIUM%20SULFATE.html","no positive results","",,"inorganic","no positive results","","","no positive results","","O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+]","inactive","","",,"","rat; mouse","no positive results",39234.0,
-"O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N","InChI=1/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2","active","tested chemical","1-Amino-2,4-dibromoanthraquinone",35.0,,0.12099999934434891,"active","TD50 is harmonic mean of more than one positive test",381.0188903808594,,"",52.0,"1-amino-2,4-dibromo-9,10-anthraquinone","TR 383",,"active","active",27.0,"ZINRVIQBCHAZMM-UHFFFAOYAC","","multisite active; multisex active; multispecies active","81-49-2",20052.0,"liver; lung; stomach","","C14H7Br2NO2",46.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","53_CPDBAS_v5d",1.25,"","http://potency.berkeley.edu/chempages/1-AMINO-2,4-DIBROMOANTHRAQUINONE.html","TD50 is harmonic mean of more than one positive test","",477.0,"defined organic","kidney; large intestine; liver; urinary bladder","","","liver; lung; stomach","","O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N","active","","",,"","rat; mouse","kidney; large intestine; liver; urinary bladder",39235.0,
-"NC1=C(C=CC(=C1)NC(=O)C)OCC","InChI=1/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)/f/h12H","","tested chemical","3-Amino-4-ethoxyacetanilide",0.0,,,"active","no positive results",194.2303924560547,,"",53.0,"N-[3-amino-4-(ethyloxy)phenyl]acetamide","TR 112",,"inactive","active",17.0,"XTXFAVHDQCHWCS-XWKXFZRBCV","","","17026-81-2",20053.0,"thyroid gland","","C10H14N2O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","54_CPDBAS_v5d",10.699999809265137,"","http://potency.berkeley.edu/chempages/3-AMINO-4-ETHOXYACETANILIDE.html","","",2070.0,"defined organic","no positive results","","","no positive results","","NC1=C(C=CC(=C1)NC(=O)C)OCC","active","","",,"","rat; mouse","no positive results",20053.0,
-"CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)","InChI=1/C14H14N2.ClH/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16;/h3-9H,2,15H2,1H3;1H","active","tested chemical","3-Amino-9-ethylcarbazole.HCl",32.0,,0.23199999332427979,"active","TD50 is harmonic mean of more than one positive test",246.7353057861328,,"",54.0,"9-ethyl-9H-carbazol-3-amine hydrochloride","TR 93",,"active","active",37.0,"UUYSTZWIFZYHRM-UHFFFAOYAB","parent [132-32-1]","multisite active; multisex active; multispecies active","6109-97-3",20054.0,"liver","","C14H15ClN2",57.20000076293945,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","55_CPDBAS_v5d",0.15600000321865082,"","http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE.HCl.html","TD50 is harmonic mean of more than one positive test","",38.599998474121094,"defined organic","ear Zymbals gland; liver; skin","","","liver","","CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl","active","","",,"","rat; mouse","ear Zymbals gland; liver; uterus",20054.0,
-"CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)","InChI=1/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3","active","representative component in mixture","3-Amino-9-ethylcarbazole mixture",50.0,,,"active","TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active",210.27439880371094,,"",55.0,"9-ethyl-9H-carbazol-3-amine","TR 93",,"active","active",50.0,"OXEUETBFKVCRNP-UHFFFAOYAV","mixture, structure shown 3-Amino-9-ethylcarbazole [132-32-1]","multisite active; multisex active; multispecies active","NOCAS",20055.0,"liver","","C14H15N2",26.399999618530273,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture","","56_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE%20MIXTURE.html","TD50 is harmonic mean of more than one positive test","",38.0,"defined organic","ear Zymbals gland; liver; skin","","","liver","","CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)","active","","",,"","rat; mouse","ear Zymbals gland",20055.0,
-"N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1","InChI=1/C9H14N8S3/c10-6-7(17-20-16-6)13-1-2-18-3-5-4-19-9(14-5)15-8(11)12/h4H,1-3H2,(H2,10,16)(H,13,17)(H4,11,12,14,15)/f/h11,13,15H,10,12H2","active","tested chemical","3-Amino-4-[2-[(2-guanidinothiazol-4-yl)methylthio], ethylamino]-1,2,5-thiadiazole",14.0,,15.100000381469727,"active","TD50 is harmonic mean of more than one positive test",330.4560852050781,,"",56.0,"1-{4-[({2-[(4-amino-1,2,5-thiadiazol-3-yl)amino]ethyl}sulfanyl)methyl]-1,3-thiazol-2-yl}guanidine","",,"active","",,"MOMKQYRYLQUFMV-GVMYFUFNCD","BL-6341","multisex active","78441-84-6",20056.0,"","","C9H14N8S3",4990.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a; CPDB lists HCl complex in some instances in tables but referenced study for this chemical does not specify HCl complex - parent is assumed correct","","57_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/3-AMINO-4-[2-[(2-GUANIDINOTHIAZOL-4-YL)METHYLTHIO].html","","",,"defined organic","stomach","","","","","N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1","","","",,"","rat","stomach",39236.0,
-"O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N","InChI=1/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3","active","tested chemical","1-Amino-2-methylanthraquinone",32.0,,0.25,"active","TD50 is harmonic mean of more than one positive test",237.2532958984375,,"",57.0,"1-amino-2-methylanthracene-9,10-dione","TR 111",,"active","active",30.0,"ZLCUIOWQYBYEBG-UHFFFAOYAP","C.I. 60700","multisite active; multisex active; multispecies active","82-28-0",20057.0,"no positive results","","C15H11NO2",59.20000076293945,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","58_CPDBAS_v5d",0.7329999804496765,"","http://potency.berkeley.edu/chempages/1-AMINO-2-METHYLANTHRAQUINONE.html","","",174.0,"defined organic","kidney; liver","","","liver","","O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N","active","","",,"","rat; mouse","liver",20057.0,
-"O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N","InChI=1/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2","active","tested chemical","2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole",44.0,,0.018699999898672104,"active","",196.1219940185547,,"",58.0,"5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine","",,"active","",,"VTWQUFUBSCXPOW-IAUQMDSZCD","","multisite active","3775-55-1",20058.0,"","","C6H4N4O4",3.6700000762939453,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","59_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOLE.html","","",,"defined organic","","","","","","O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N","","","",,"","rat","kidney; lung; mammary gland; stomach",20058.0,
-"NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1","InChI=1/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2","active","tested chemical","2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole",52.0,,0.003100000089034438,"active","",212.18260192871094,,"",59.0,"5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine","",,"active","",,"SXZZHGJWUBJKHH-IAUQMDSZCG","","multisite active","712-68-5",20059.0,"","","C6H4N4O3S",0.6620000004768372,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","60_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE.html","","",,"defined organic","","","","","","NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1","","","",,"","rat","kidney; lung; mammary gland; stomach",20059.0,
-"NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1","InChI=1/C7H5N3O3S/c8-7-9-4(3-14-7)5-1-2-6(13-5)10(11)12/h1-3H,(H2,8,9)/f/h8H2","active","tested chemical","2-Amino-4-(5-nitro-2-furyl)thiazole",42.0,,0.027699999511241913,"active","",211.19479370117188,,"",60.0,"4-(5-nitrofuran-2-yl)-1,3-thiazol-2-amine","",,"active","active",44.0,"ZAVLMIGIVYJYMU-FSHFIPFOCT","","multisite active; multispecies active","38514-71-5",20060.0,"","","C7H5N3O3S",5.849999904632568,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","61_CPDBAS_v5d",0.037300001829862595,"","http://potency.berkeley.edu/chempages/2-AMINO-4-(5-NITRO-2-FURYL)THIAZOLE.html","","",7.869999885559082,"defined organic","","","","stomach","","NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1","active","","",,"","rat; mouse","stomach; urinary bladder",39237.0,
-"NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1","InChI=1/C8H6N4O4/c9-8-10-6(11-16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,10,11)/b3-1+/f/h9H2","active","tested chemical","trans-5-Amino-3[2-(5-nitro-2-furyl)vinyl]-1,2,4-oxadiazole",,,,"active","",222.15980529785156,,"",61.0,"3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine","",,"","",32.0,"RMZNNIOKNRDECR-OYGOROAMDP","stereochem","multisite active; multisex active","28754-68-9",20061.0,"hematopoietic system; stomach","","C8H6N4O4",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","62_CPDBAS_v5d",0.5040000081062317,"","http://potency.berkeley.edu/chempages/trans-5-AMINO-3[2-(5-NITRO-2-FURYL)VINYL]-1,2,4-OX.html","TD50 is harmonic mean of more than one positive test","",112.0,"defined organic","","","","hematopoietic system; stomach","","NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1","active","","",,"","mouse","",20061.0,
-"O=[N+](C1=CC(=C(C=C1)O)N)[O-]","InChI=1/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2","","tested chemical","2-Amino-4-nitrophenol",18.0,,5.440000057220459,"active","",154.12339782714844,,"",62.0,"2-amino-4-nitrophenol","TR 339",,"active","active",0.0,"VLZVIIYRNMWPSN-UHFFFAOYAN","","","99-57-0",20062.0,"no positive results","","C6H6N2O3",839.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","63_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-4-NITROPHENOL.html","no positive results","",,"defined organic","kidney","","","no positive results","","O=[N+](C1=CC(=C(C=C1)O)N)[O-]","inactive","","",,"","rat; mouse","no positive results",20062.0,
-"O=[N+](C1=CC(=C(C=C1)N)O)[O-]","InChI=1/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2","","tested chemical","2-Amino-5-nitrophenol",27.0,,0.7200000286102295,"active","",154.12339782714844,,"",63.0,"2-amino-5-nitrophenol","TR 334",,"active","active",0.0,"DOPJTDJKZNWLRB-UHFFFAOYAU","","","121-88-0",20063.0,"no positive results","","C6H6N2O3",111.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","64_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-NITROPHENOL.html","no positive results","",,"defined organic","pancreas","","","no positive results","","O=[N+](C1=CC(=C(C=C1)N)O)[O-]","inactive","","",,"","rat; mouse","no positive results",20063.0,
-"OC1=C(C=C(C=C1)N)[N+](=O)[O-]","InChI=1/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2","","tested chemical","4-Amino-2-nitrophenol",23.0,,2.0,"active","",154.12339782714844,,"",64.0,"4-amino-2-nitrophenol","TR 94",,"active","active",0.0,"WHODQVWERNSQEO-UHFFFAOYAM","","","119-34-6",20064.0,"no positive results","","C6H6N2O3",309.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","65_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-AMINO-2-NITROPHENOL.html","no positive results","",,"defined organic","urinary bladder","","","no positive results","","OC1=C(C=C(C=C1)N)[N+](=O)[O-]","inactive","","",,"","rat; mouse","no positive results",20064.0,
-"NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1","InChI=1/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)/f/h10H2","","tested chemical","2-Amino-4-(p-nitrophenyl)thiazole",,,,"active","",221.2332000732422,,"",65.0,"4-(4-nitrophenyl)-1,3-thiazol-2-amine","",,"","",43.0,"RIKJWJIWXCUKQV-GIMVELNWCN","","","2104-09-8",20065.0,"","","C9H7N3O2S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","66_CPDBAS_v5d",0.04500000178813934,"","http://potency.berkeley.edu/chempages/2-AMINO-4-(p-NITROPHENYL)THIAZOLE.html","","",9.949999809265137,"defined organic","","","","hematopoietic system","","NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1","active","","",,"","mouse","",39238.0,
-"O=[N+](C1=CN=C(S1)N)[O-]","InChI=1/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)/f/h4H2","active","tested chemical","2-Amino-5-nitrothiazole",31.0,,0.3070000112056732,"active","",145.13980102539062,,"",66.0,"5-nitro-1,3-thiazol-2-amine","TR 53; final call in CPDB differs due to additional data; NTP-assigned level of evidence of carcinogenicity is "positive" in male rat; noting that "these experiments were particularly difficult to evaluate".",,"active","active",0.0,"MIHADVKEHAFNPG-LGEMBHMGCP","","multisite active","121-66-4",20066.0,"no positive results","","C3H3N3O2S",44.599998474121094,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TargetSites_Rat_Male modified v5d","","67_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-NITROTHIAZOLE.html","no positive results","",,"defined organic","no positive results - CPDB evaluation based on NCI Technical Report","","","no positive results","","O=[N+](C1=CN=C(S1)N)[O-]","inactive","","",,"","rat; mouse","kidney; lung; mammary gland",20066.0,
-"NC1=NC(C(C2=CC=CC=C2)O1)=O","InChI=1/C9H8N2O2.Mg.2H2O/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;;;/h1-5,7H,(H2,10,11,12);;2*1H2/q;+2;;/p-2/fC9H8N2O2.Mg.2HO/h10H2;;2*1h/q;m;2*-1/rC9H8N2O2.H2MgO2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;2-1-3/h1-5,7H,(H2,10,11,12);2-3H/f/h10H2;","","tested chemical","2-Amino-5-phenyl-2-oxazolin-4-one + Mg(OH)2",0.0,,,"inactive","no positive results",234.49400329589844,,"",67.0,"2-amino-5-phenyl-1,3-oxazol-4(5H)-one - dihydroxymagnesium (1:1)","",,"inactive","",,"JOPOQPCBCUIPFX-VWMXNRJTCY","parent [2152-34-3]","","18968-99-5",20067.0,"","","C9H10MgN2O4",,"single chemical compound",,"TD50; Tumor Target Sites","","complex Mg(OH)2","Carcinogenicity","","","68_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-PHENYL-2-OXAZOLIN-4-ONE%20+%20Mg(OH)2.html","","",,"defined organic","","","","","","NC1=NC(C(C2=CC=CC=C2)O1)=O.O[Mg]O","","","",,"","rat","no positive results",20067.0,
-"O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N","InChI=1/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2","active","tested chemical","2-Aminoanthraquinone ",29.0,,0.4519999921321869,"active","",223.226806640625,,"",68.0,"2-amino-9,10-anthraquinone","TR 144",,"active","active",20.0,"XOGPDSATLSAZEK-UHFFFAOYAH","","multisite active; multisex active; multispecies active","117-79-3",20068.0,"liver","","C14H9NO2",101.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","69_CPDBAS_v5d",5.329999923706055,"","http://potency.berkeley.edu/chempages/2-AMINOANTHRAQUINONE.html","TD50 is harmonic mean of more than one positive test","",1190.0,"defined organic","liver","","","hematopoietic system; liver","","O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N","active","","",,"","rat; mouse","no positive results",20068.0,
-"CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C","InChI=1/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3/b17-16+","active","tested chemical","o-Aminoazotoluene",44.0,,0.017899999395012856,"active","TD50 is harmonic mean of more than one positive test",225.28900146484375,,"",69.0,"2-methyl-4-[(E)-(2-methylphenyl)diazenyl]aniline","",,"active","active",0.0,"PFRYFZZSECNQOL-WUKNDPDIBU","","multisex active","97-56-3",20069.0,"no positive results","","C14H15N3",4.039999961853027,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","70_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/o-AMINOAZOTOLUENE.html","no positive results","",,"defined organic","liver","","","","","CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C","inactive","","",,"","rat; mouse","liver",20069.0,
-"OC(=O)CCCCCN","InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H","","tested chemical","6-Aminocaproic acid",0.0,,,"inactive","no positive results",131.1741943359375,,"",70.0,"6-aminohexanoic acid","",,"inactive","",,"SLXKOJJOQWFEFD-FZOZFQFYCD","","","60-32-2",20070.0,"","","C6H13NO2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","71_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/6-AMINOCAPROIC%20ACID.html","","",,"defined organic","no positive results","","","","","OC(=O)CCCCCN","","","",,"","rat","",20070.0,
-"NC1=CC=C(C=C1)C2=CC=CC=C2","InChI=1/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2","active","tested chemical","4-Aminodiphenyl",,,,"active","",169.22239685058594,,"",71.0,"biphenyl-4-amine","",,"","active",50.0,"DMVOXQPQNTYEKQ-UHFFFAOYAX","","multisite active; multisex active","92-67-1",20071.0,"liver; urinary bladder","","C12H11N",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","72_CPDBAS_v5d",0.012400000356137753,"","http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.html","TD50 is harmonic mean of more than one positive test","",2.0999999046325684,"defined organic","","","","liver; urinary bladder","","NC1=CC=C(C=C1)C2=CC=CC=C2","active","","",,"","mouse","",20071.0,
-"NC1(=CC=C(C=C1)C2=CC=CC=C2)","InChI=1/C12H11N.ClH/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,13H2;1H","","tested chemical","4-Aminodiphenyl.HCl",50.0,,0.004800000227987766,"active","",205.68649291992188,,"",72.0,"biphenyl-4-amine hydrochloride","",,"active","active",,"GUHXYHYUBFCYGJ-UHFFFAOYAT","parent [92-67-1]","","2113-61-3",20072.0,"","","C12H12ClN",0.9800000190734863,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","73_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.HCl.html","","",,"defined organic","","","","","","NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl","","","",,"","rat","mammary gland",20072.0,
-"NC3=CC1=C(C=C3)OC2=C1C=CC=C2","InChI=1/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2","active","tested chemical","2-Aminodiphenylene oxide",,,,"active","",183.20919799804688,,"",73.0,"dibenzo[b,d]furan-2-amine","",,"","",47.0,"FFYZMBQLAYDJIG-UHFFFAOYAK","","multisite active; multisex active","3693-22-9",20073.0,"liver; urinary bladder","","C12H9NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","74_CPDBAS_v5d",0.023099999874830246,"","http://potency.berkeley.edu/chempages/2-AMINODIPHENYLENE%20OXIDE.html","TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable","",4.239999771118164,"defined organic","","","","liver","","NC3=CC1=C(C=C3)OC2=C1C=CC=C2","active","","",,"","mouse","",39239.0,
-"NCC1(CC(=O)O)CCCCC1","InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H","","tested chemical","1-(Aminomethyl)cyclohexaneacetic acid",10.0,,34.20000076293945,"active","",171.23880004882812,,"",74.0,"[1-(aminomethyl)cyclohexyl]acetic acid","",,"active","",,"UGJMXCAKCUNAIE-WXRBYKJCCG","","","60142-96-3",20074.0,"","","C9H17NO2",5850.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v3a","","75_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-(AMINOMETHYL)CYCLOHEXANEACETIC%20ACID.html","","",,"defined organic","pancreas","","","","","NCC1(CC(=O)O)CCCCC1","","","",,"","rat","no positive results",20074.0,
-"OCCN(CCO)c1ccc(N)cc1","InChI=1/C10H16N2O2.H2O4S/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14;1-5(2,3)4/h1-4,13-14H,5-8,11H2;(H2,1,2,3,4)/f/h;1-2H","inactive","tested chemical","2,2'-[(4-Aminophenyl)imino]bisethanol sulfate",0.0,,,"inactive","no positive results",294.32470703125,,"",75.0,"2,2'-[(4-aminophenyl)imino]diethanol sulfate (salt)","",,"inactive","",,"KMCFMEHSEWDYKG-ATDHBCBACR","parent [7575-35-1]","multisex inactive","54381-16-7",20075.0,"","","C10H18N2O6S",,"single chemical compound",,"TD50; Tumor Target Sites","","complex H2SO4","Carcinogenicity","Rat added v2a","","76_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2,2'-[(4-AMINOPHENYL)IMINO]BISETHANOL%20SULFATE.html","","",,"defined organic","no positive results","","","","","OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1","","","",,"","rat","no positive results",20075.0,
-"C1(N=CNN=1)N","InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h5H,3H2","active","tested chemical","3-Aminotriazole",35.0,,0.11800000071525574,"active","TD50 is harmonic mean of more than one positive test",84.08000183105469,,"",76.0,"1H-1,2,4-triazol-3-amine","",,"active","inactive",34.0,"KLSJWNVTNUYHDU-YPUDGCQOCD","tautomers","multisite active; multisex active; multispecies active","61-82-5",20076.0,"liver","","C2H4N4",9.9399995803833,"single chemical compound",0.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","77_CPDBAS_v5d",0.3009999990463257,"","http://potency.berkeley.edu/chempages/3-AMINOTRIAZOLE.html","TD50 is harmonic mean of more than one positive test","inactive",25.299999237060547,"defined organic","thyroid gland","no positive results","","liver","","C1(N=CNN=1)N","active","","no positive results",,"no positive results","rat; mouse; hamster","pituitary gland; thyroid gland",20076.0,
-"OC(=O)CCCCCCCCCCN","InChI=1/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)/f/h13H","active","tested chemical","11-Aminoundecanoic acid",18.0,,5.460000038146973,"active","",201.30580139160156,,"",77.0,"11-aminoundecanoic acid","TR 216",,"active","inactive",0.0,"GUOSQNAUYHMCRU-NDKGDYFDCZ","","multisite active","2432-99-7",20077.0,"no positive results","","C11H23NO2",1100.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","78_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/11-AMINOUNDECANOIC%20ACID.html","no positive results","",,"defined organic","liver; urinary bladder","","","no positive results","","OC(=O)CCCCCCCCCCN","inactive","","",,"","rat; mouse","no positive results",20077.0,
-"","InChI=1/ClH.H3N/h1H;1H3/fCl.H4N/h1h;1H/q-1;+1","","tested chemical","Ammonium chloride",,,,"inactive","",53.49150085449219,,"",78.0,"ammonium chloride","",,"","",0.0,"NLXLAEXVIDQMFP-DWOZJLMICO","","","12125-02-9",20078.0,"","","H4ClN",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","79_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMMONIUM%20CHLORIDE.html","no positive results","",,"inorganic","","","","no positive results","","[H][N+]([H])([H])[H].[Cl-]","inactive","","",,"","mouse","",20078.0,
-"C(CC(O)=O)(CC(O)=O)(C(O)=O)O","InChI=1/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3/fC6H6O7.2H4N/h7H;2*1H/q-2;2*+1","","tested chemical","Ammonium citrate",0.0,,,"inactive","no positive results",226.18580627441406,,"",79.0,"diammonium 2-(carboxymethyl)-2-hydroxybutanedioate","",,"inactive","",,"YXVFQADLFFNVDS-JYGIMERMCP","parent [77-92-9]","","3012-65-5",20079.0,"","","C6H14N2O7",,"single chemical compound",,"TD50; Tumor Target Sites","","complex 2NH4","Carcinogenicity","","","80_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMMONIUM%20CITRATE.html","","",,"defined organic","no positive results","","","","","C(CC([O-])=O)(CC(O)=O)(C([O-])=O)O.[N+].[N+]","","","",,"","rat","",20079.0,
-"","InChI=1/H3N.H2O/h1H3;1H2/fH4N.HO/h1H;1h/q+1;-1","inactive","tested chemical","Ammonium hydroxide",,,,"inactive","",35.045799255371094,,"",80.0,"ammonium hydroxide","",,"","",0.0,"VHUUQVKOLVNVRT-QBBVKLOVCT","","multisex inactive","1336-21-6",20080.0,"no positive results","","H5NO",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","81_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMMONIUM%20HYDROXIDE.html","no positive results","",,"inorganic","","","","no positive results","","[N+].[O-]","inactive","","",,"","mouse","",20080.0,
-"N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O","InChI=1/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H","","tested chemical","Amobarbital",0.0,,,"inactive","no positive results",226.27479553222656,,"",81.0,"5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione","",,"inactive","",,"VIROVYVQCGLCII-BAINRFMOCW","","","57-43-2",20081.0,"","","C11H18N2O3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","82_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMOBARBITAL.html","","",,"defined organic","no positive results","","","","","N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O","","","",,"","rat","",20081.0,
-"C1=CC=CC=C1CC(N)C","InChI=1/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/f/h;;1-2H","inactive","tested chemical","dl-Amphetamine sulfate",0.0,,,"inactive","no positive results",368.49090576171875,,"",82.0,"1-phenylpropan-2-amine sulfate (2:1)","TR 387",,"inactive","inactive",0.0,"PYHRZPFZZDCOPH-IPLSSONACD","racemic mixture of L- [51-62-7] and D- [51-63-8], parent [300-62-9], structure shown without stereochem","multisex inactive; multispecies inactive","60-13-9",20082.0,"no positive results","","C18H28N2O4S",,"single chemical compound",,"TD50; Tumor Target Sites","","complex bis H2SO4","Carcinogenicity","","","83_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/dl-AMPHETAMINE%20SULFATE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C","inactive","","",,"","rat; mouse","no positive results",20082.0,
-"[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O","InChI=1/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1/f/h18,22H;;;","inactive","tested chemical","Ampicillin trihydrate",0.0,,,"inactive","no positive results",403.4505920410156,,"",83.0,"(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate","TR 318",,"inactive","inactive",0.0,"RXDALBZNGVATNY-FQLIROBNDT","stereochem; parent [69-53-4]","multisex inactive; multispecies inactive","7177-48-2",20083.0,"no positive results","","C16H25N3O7S",,"single chemical compound",,"TD50; Tumor Target Sites","","complex 3H2O","Carcinogenicity","structure modified v5b","","84_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMPICILLIN%20TRIHYDRATE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O.O.O.O","inactive","","",,"","rat; mouse","no positive results",20083.0,
-"O=C(N(CCCCC)N=O)N","InChI=1/C6H13N3O2/c1-2-3-4-5-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)/f/h7H2","active","tested chemical","1-Amyl-1-nitrosourea",51.0,,0.0035000001080334187,"active","TD50 is harmonic mean of more than one positive test",159.18760681152344,,"",84.0,"1-nitroso-1-pentylurea","",,"active","",,"YYTNAQDGJQPZFU-IAUQMDSZCI","","multisite active; multisex active","10589-74-9",20084.0,"","","C6H13N3O2",0.5550000071525574,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat modified v5a","","85_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-AMYL-1-NITROSOUREA.html","","",,"defined organic","hematopoietic system; lung; stomach","","","","","O=C(N(CCCCC)N=O)N","","","",,"","rat","hematopoietic system; lung; mammary gland; stomach; uterus",20084.0,
-"","InChI=1//","","no structure","Amylopectin sulfate",50.0,,,"active","TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active",,,"",,"","",,"active","",,"MOSFIJXAXDLOML-UHFFFAOYAM","non-linear polymer of glucose (Merck - amylopectic)","","9047-13-6",20085.0,"","","",283.0,"macromolecule",,"TD50; Tumor Target Sites","","","Carcinogenicity","TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture","","86_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMYLOPECTIN%20SULFATE.html","","",,"no structure","large intestine","","","","","","","","",,"","rat","",20085.0,
-"C/C=C/C1=CC=C(C=C1)OC","InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+","inactive","tested chemical","trans-Anethole",0.0,,,"inactive","no positive results",148.2017059326172,,"",87.0,"1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene","",,"inactive","inactive",0.0,"RUVINXPYWBROJD-ONEGZZNKBR","stereochem","multisex inactive","4180-23-8",20087.0,"","","C10H12O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","88_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/trans-ANETHOLE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C/C=C/C1=CC=C(C=C1)OC","inactive","","",,"","rat","no positive results",20087.0,
-"C/C=C/C1=CC=C(C=C1)OC","InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+","inactive","tested chemical","trans-Anethole",0.0,,,"inactive","no positive results",148.2017059326172,,"",87.0,"1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene","",,"inactive","inactive",0.0,"RUVINXPYWBROJD-ONEGZZNKBR","stereochem","multisex inactive","4180-23-8",20087.0,"","","C10H12O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","88_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/trans-ANETHOLE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C/C=C/C1=CC=C(C=C1)OC","inactive","","",,"","rat","no positive results",20087.0,
-"O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2","InChI=1/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1","inactive","tested chemical","Anhydroglucochloral",,,,"inactive","",309.5282897949219,,"",88.0,"1,2-O-[(1R)-2,2,2-trichloroethylidene]-alpha-D-glucofuranose","",,"","",0.0,"OJYGBLRPYBAHRT-IPQSZEQABF","Chlorlose-alpha, stereochem","multisex inactive","15879-93-3",20088.0,"no positive results","","C8H11Cl3O6",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","structure modified v5b","","89_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANHYDROGLUCOCHLORAL.html","no positive results","",,"defined organic","","","","no positive results","","O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2","inactive","","",,"","mouse","",20088.0,
-"ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl","InChI=1/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)/f/h13H","inactive","tested chemical","Anilazine",0.0,,,"inactive","no positive results",275.52178955078125,,"",89.0,"4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine","TR 104",,"inactive","inactive",0.0,"IMHBYKMAHXWHRP-NDKGDYFDCD","","multisex inactive; multispecies inactive","101-05-3",20089.0,"no positive results","","C9H5Cl3N4",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","90_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANILAZINE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl","inactive","","",,"","rat; mouse","no positive results",20089.0,
-"NC1=CC=CC=C1","InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","","tested chemical","Aniline",0.0,,,"inactive","no positive results",93.12650299072266,,"",90.0,"aniline","",,"inactive","inactive",,"PAYRUJLWNCNPSJ-UHFFFAOYAP","","","62-53-3",20090.0,"","","C6H7N",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","91_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANILINE.html","","",,"defined organic","no positive results","","","","","NC1=CC=CC=C1","","","",,"","rat","",20090.0,
-"NC1=CC=CC=C1","InChI=1/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H","active","tested chemical","Aniline.HCl",22.0,,2.0799999237060547,"active","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results",129.58740234375,,"",91.0,"aniline hydrochloride","TR 130",,"active","inactive",0.0,"MMCPOSDMTGQNKG-UHFFFAOYAJ","parent [62-53-3]","multisite active; multisex active","142-04-1",20091.0,"no positive results","","C6H8ClN",269.0,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","92_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANILINE.HCl.html","no positive results","",,"defined organic","peritoneal cavity; spleen; vascular system","","","no positive results","","NC1=CC=CC=C1[H]Cl","inactive","","",,"","rat; mouse","peritoneal cavity",20091.0,
-"C1(=C(C=CC=C1)N)OC","InChI=1/C7H9NO.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5H,8H2,1H3;1H","active","tested chemical","o-Anisidine.HCl",33.0,,0.1860000044107437,"active","TD50 is harmonic mean of more than one positive test",159.6134033203125,,"",92.0,"2-methoxyaniline hydrochloride","TR 89",,"active","active",19.0,"XCZCWGVXRBJCCD-UHFFFAOYAX","parent [90-04-0]","multisite active; multisex active; multispecies active","134-29-2",20092.0,"urinary bladder","","C7H10ClNO",29.700000762939453,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","93_CPDBAS_v5d",6.050000190734863,"","http://potency.berkeley.edu/chempages/o-ANISIDINE.HCl.html","TD50 is harmonic mean of more than one positive test","",966.0,"defined organic","kidney; thyroid gland; urinary bladder","","","urinary bladder","","C1(=C(C=CC=C1)N)OC.[H]Cl","active","","",,"","rat; mouse","urinary bladder",20092.0,
-"C1(=CC=C(N)C=C1)OC","InChI=1/C7H9NO.ClH/c1-9-7-4-2-6(8)3-5-7;/h2-5H,8H2,1H3;1H","inactive","tested chemical","p-Anisidine.HCl",0.0,,,"inactive","no positive results",159.6134033203125,,"",93.0,"4-(methyloxy)aniline hydrochloride","TR 116",,"inactive","active",0.0,"VQYJLACQFYZHCO-UHFFFAOYAH","parent [104-94-9]","multisex inactive; multispecies inactive","20265-97-8",20093.0,"no positive results","","C7H10ClNO",,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","94_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/p-ANISIDINE.HCl.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C1(=CC=C(N)C=C1)OC.[H]Cl","inactive","","",,"","rat; mouse","no positive results",20093.0,
-"NC1=C(C=CC=C1)C(=O)O","InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H","inactive","tested chemical","Anthranilic acid",0.0,,,"inactive","no positive results",137.13600158691406,,"",94.0,"2-aminobenzoic acid","TR 36",,"inactive","inactive",0.0,"RWZYAGGXGHYGMB-BGGKNDAXCO","","multisex inactive; multispecies inactive","118-92-3",20094.0,"no positive results","","C7H7NO2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","95_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANTHRANILIC%20ACID.html","no positive results","",,"defined organic","no positive results","","","no positive results","","NC1=C(C=CC=C1)C(=O)O","inactive","","",,"","rat; mouse","no positive results",20094.0,
-"O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3","InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H","inactive","tested chemical","9,10-Anthraquinone",,,,"inactive","",208.21209716796875,,"",95.0,"9,10-anthraquinone","",,"","active",0.0,"RZVHIXYEVGDQDX-UHFFFAOYAA","","multisex inactive","84-65-1",20095.0,"no positive results","","C14H8O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","96_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/9,10-ANTHRAQUINONE.html","no positive results","",,"defined organic","","","","no positive results","","O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3","inactive","","",,"","mouse","",20095.0,
-"","InChI=1/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4/f2C4H2O6.2K.3H2O.2Sb/q2*-4;2m;;;;2m/rC8H6O12Sb2.2K.3H2O/c9-5(10)1-3-7(13)19-22(17-3)16-2(6(11)12)4-8(14)20-21(15-1)18-4;;;;;/h1-4H,(H,9,10)(H,11,12);;;3*1H2/q;2*+1;;;/p-2/fC8H4O12Sb2.2K.3H2O/q-2;2m;;;","","tested chemical","Antimony potassium tartrate",,,,"inactive","",667.8726196289062,,"no positive results",96.0,"dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1~4,7~]tetradecane-3,9-dicarboxylate trihydrate","",,"","inactive",0.0,"WBTCZEPSIIFINA-DYFLWLNICK","","","28300-74-5",20096.0,"","","C8H10K2O15Sb2",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","97_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANTIMONY%20POTASSIUM%20TARTRATE.html","","",,"organometallic","","","","","","[K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O","inactive","","",,"","mouse","",39240.0,
-"CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl","InChI=1/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3","active","tested chemical","Aramite",31.0,,0.289000004529953,"active","TD50 is harmonic mean of more than one positive test",334.85870361328125,,"",97.0,"2-chloroethyl 2-{[4-(1,1-dimethylethyl)phenyl]oxy}-1-methylethyl sulfite","",,"active","",32.0,"YKFRAOGHWKADFJ-UHFFFAOYAL","","multispecies active","140-57-8",20097.0,"liver","","C15H23ClO4S",96.69999694824219,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","98_CPDBAS_v5d",0.47200000286102295,"","http://potency.berkeley.edu/chempages/ARAMITE.html","","",158.0,"defined organic","","","","no positive results","","CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl","active","liver","",,"","rat; mouse","",20097.0,
-"O=C(OC)C1=CCCN(C)C1","InChI=1/C8H13NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H","active","tested chemical","Arecoline.HCl",,,,"active","",191.6571044921875,,"",98.0,"methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride","",,"","",36.0,"LQSWCSYIDIBGRR-UHFFFAOYAO","parent [63-75-2]","multisite active; multisex active","61-94-9",20098.0,"lung; stomach; vascular system","","C8H14ClNO2",,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","99_CPDBAS_v5d",0.20600000023841858,"","http://potency.berkeley.edu/chempages/ARECOLINE.HCl.html","TD50 is harmonic mean of more than one positive test","",39.5,"defined organic","","","","lung; vascular system","","O=C(OC)C1=CCCN(C)C1.[H]Cl","active","","",,"","mouse","",20098.0,
-"[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O","InChI=1/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1/fC17H10NO7.Na/q-1;m","active","representative component in mixture","Aristolochic acid, sodium salt (77% AA I, 21% AA II)",50.0,,,"active","TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active",363.25360107421875,,"",99.0,"sodium 8-(methyloxy)-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylate","",,"active","active",,"BQVOPWJSBBMGBR-KEMNOBITCY","structure shown AA I, parent [313-67-7]; AA II 6-Nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, sodium salt, AA II parent [475-80-9]","multisex active","10190-99-5",20099.0,"","","C17H10NNaO7",0.014100000262260437,"mixture or formulation",,"TD50; Tumor Target Sites","","salt Na","Carcinogenicity","kidney and urinary bladder were additional target sites but experiments too short to meet the inclusion rules of the CPDB; Rat added v2a; Mutagenicity_SAL_CPDB added v3a; TD50_Rat_mmol conversion from mg value not provided due to substance being a mixture","","100_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ARISTOLOCHIC%20ACID,%20SODIUM%20SALT%20(77%25%20AA%20I,%2021%25%20AA%20I.html","","",,"defined organic","stomach","","","","","[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+]","","","",,"","rat","stomach",20099.0,
diff --git a/test/data/hamster_carcinogenicity.ntriples b/test/data/hamster_carcinogenicity.ntriples
deleted file mode 100644
index a59e7d6..0000000
--- a/test/data/hamster_carcinogenicity.ntriples
+++ /dev/null
@@ -1,618 +0,0 @@
-<http://webservices.in-silico.ch/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/CH2O/c1-2/h1H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/H4N2/c1-2/h1-2H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
-<http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> <http://purl.org/dc/elements/1.1/title> "Hamster Carcinogenicity"^^<http://www.w3.org/2001/XMLSchema#string> .
-<http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> <http://www.opentox.org/api/1.2#acceptValue> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-<http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> <http://www.opentox.org/api/1.2#acceptValue> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-<http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Feature> .
-<http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#NominalFeature> .
-<http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#StringFeature> .
-<http://webservices.in-silico.ch/dataset/3> <http://purl.org/dc/elements/1.1/creator> <http://webservices.in-silico.ch/validation/crossvalidation> .
-<http://webservices.in-silico.ch/dataset/3> <http://purl.org/dc/elements/1.1/title> "Hamster Carcinogenicity"^^<http://www.w3.org/2001/XMLSchema#string> .
-<http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry0 .
-<http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry1 .
-<http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry10 .
-<http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry11 .
-<http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry12 .
-<http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry13 .
-<http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry14 .
-<http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry15 .
-<http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry16 .
-<http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry17 .
-<http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry18 .
-<http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry19 .
-<http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry2 .
-<http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry20 .
-<http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry21 .
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-_:dataentry31 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry32 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2> .
-_:dataentry32 <http://www.opentox.org/api/1.2#values> _:values32 .
-_:dataentry32 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry33 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9)> .
-_:dataentry33 <http://www.opentox.org/api/1.2#values> _:values33 .
-_:dataentry33 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry34 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3> .
-_:dataentry34 <http://www.opentox.org/api/1.2#values> _:values34 .
-_:dataentry34 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry35 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13)> .
-_:dataentry35 <http://www.opentox.org/api/1.2#values> _:values35 .
-_:dataentry35 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry36 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)> .
-_:dataentry36 <http://www.opentox.org/api/1.2#values> _:values36 .
-_:dataentry36 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry37 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3> .
-_:dataentry37 <http://www.opentox.org/api/1.2#values> _:values37 .
-_:dataentry37 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry38 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3> .
-_:dataentry38 <http://www.opentox.org/api/1.2#values> _:values38 .
-_:dataentry38 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry39 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H> .
-_:dataentry39 <http://www.opentox.org/api/1.2#values> _:values39 .
-_:dataentry39 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry4 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)> .
-_:dataentry4 <http://www.opentox.org/api/1.2#values> _:values4 .
-_:dataentry4 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry40 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3> .
-_:dataentry40 <http://www.opentox.org/api/1.2#values> _:values40 .
-_:dataentry40 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry41 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H> .
-_:dataentry41 <http://www.opentox.org/api/1.2#values> _:values41 .
-_:dataentry41 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry42 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3> .
-_:dataentry42 <http://www.opentox.org/api/1.2#values> _:values42 .
-_:dataentry42 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry43 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2> .
-_:dataentry43 <http://www.opentox.org/api/1.2#values> _:values43 .
-_:dataentry43 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry44 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/H4N2/c1-2/h1-2H2> .
-_:dataentry44 <http://www.opentox.org/api/1.2#values> _:values44 .
-_:dataentry44 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry45 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3> .
-_:dataentry45 <http://www.opentox.org/api/1.2#values> _:values45 .
-_:dataentry45 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry46 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2> .
-_:dataentry46 <http://www.opentox.org/api/1.2#values> _:values46 .
-_:dataentry46 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry47 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3> .
-_:dataentry47 <http://www.opentox.org/api/1.2#values> _:values47 .
-_:dataentry47 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry48 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12)> .
-_:dataentry48 <http://www.opentox.org/api/1.2#values> _:values48 .
-_:dataentry48 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry49 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2> .
-_:dataentry49 <http://www.opentox.org/api/1.2#values> _:values49 .
-_:dataentry49 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry5 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H> .
-_:dataentry5 <http://www.opentox.org/api/1.2#values> _:values5 .
-_:dataentry5 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry50 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2> .
-_:dataentry50 <http://www.opentox.org/api/1.2#values> _:values50 .
-_:dataentry50 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry51 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10)> .
-_:dataentry51 <http://www.opentox.org/api/1.2#values> _:values51 .
-_:dataentry51 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry52 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2> .
-_:dataentry52 <http://www.opentox.org/api/1.2#values> _:values52 .
-_:dataentry52 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry53 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2> .
-_:dataentry53 <http://www.opentox.org/api/1.2#values> _:values53 .
-_:dataentry53 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry54 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6> .
-_:dataentry54 <http://www.opentox.org/api/1.2#values> _:values54 .
-_:dataentry54 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry55 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)> .
-_:dataentry55 <http://www.opentox.org/api/1.2#values> _:values55 .
-_:dataentry55 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry56 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)> .
-_:dataentry56 <http://www.opentox.org/api/1.2#values> _:values56 .
-_:dataentry56 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry57 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3> .
-_:dataentry57 <http://www.opentox.org/api/1.2#values> _:values57 .
-_:dataentry57 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry58 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2> .
-_:dataentry58 <http://www.opentox.org/api/1.2#values> _:values58 .
-_:dataentry58 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry59 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2> .
-_:dataentry59 <http://www.opentox.org/api/1.2#values> _:values59 .
-_:dataentry59 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry6 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1> .
-_:dataentry6 <http://www.opentox.org/api/1.2#values> _:values6 .
-_:dataentry6 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry60 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3> .
-_:dataentry60 <http://www.opentox.org/api/1.2#values> _:values60 .
-_:dataentry60 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry61 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)> .
-_:dataentry61 <http://www.opentox.org/api/1.2#values> _:values61 .
-_:dataentry61 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry62 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1> .
-_:dataentry62 <http://www.opentox.org/api/1.2#values> _:values62 .
-_:dataentry62 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry63 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2> .
-_:dataentry63 <http://www.opentox.org/api/1.2#values> _:values63 .
-_:dataentry63 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry64 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3> .
-_:dataentry64 <http://www.opentox.org/api/1.2#values> _:values64 .
-_:dataentry64 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry65 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2> .
-_:dataentry65 <http://www.opentox.org/api/1.2#values> _:values65 .
-_:dataentry65 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry66 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13)> .
-_:dataentry66 <http://www.opentox.org/api/1.2#values> _:values66 .
-_:dataentry66 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry67 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2> .
-_:dataentry67 <http://www.opentox.org/api/1.2#values> _:values67 .
-_:dataentry67 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry68 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3> .
-_:dataentry68 <http://www.opentox.org/api/1.2#values> _:values68 .
-_:dataentry68 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry69 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20)> .
-_:dataentry69 <http://www.opentox.org/api/1.2#values> _:values69 .
-_:dataentry69 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry7 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)> .
-_:dataentry7 <http://www.opentox.org/api/1.2#values> _:values7 .
-_:dataentry7 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry70 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2> .
-_:dataentry70 <http://www.opentox.org/api/1.2#values> _:values70 .
-_:dataentry70 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry71 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2> .
-_:dataentry71 <http://www.opentox.org/api/1.2#values> _:values71 .
-_:dataentry71 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry72 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3> .
-_:dataentry72 <http://www.opentox.org/api/1.2#values> _:values72 .
-_:dataentry72 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
-_:dataentry73 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)> .
-_:dataentry73 <http://www.opentox.org/api/1.2#values> _:values73 .
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-_:values16 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
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-_:values17 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
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-_:values18 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
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-_:values33 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values34 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values34 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
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-_:values38 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
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-_:values39 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
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-_:values4 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
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-_:values40 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
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-_:values42 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values43 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values43 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values43 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values44 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values44 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values44 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values45 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
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-_:values45 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values46 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
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-_:values46 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values47 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
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-_:values47 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values48 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
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-_:values48 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values49 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
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-_:values49 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values5 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
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-_:values5 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values50 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values50 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values50 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values51 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values51 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values51 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values52 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values52 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values52 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values53 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values53 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values53 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values54 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values54 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values54 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values55 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values55 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values55 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values56 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values56 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values56 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values57 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values57 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values57 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values58 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values58 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values58 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values59 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values59 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values59 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values6 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values6 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values6 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values60 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values60 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values60 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values61 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values61 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values61 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values62 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values62 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values62 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values63 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values63 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values63 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values64 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values64 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values64 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values65 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values65 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values65 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values66 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values66 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values66 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values67 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values67 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values67 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values68 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values68 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values68 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values69 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values69 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values69 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values7 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values7 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values7 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values70 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values70 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values70 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values71 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values71 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values71 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values72 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values72 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values72 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values73 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values73 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values73 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values74 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values74 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values74 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values75 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values75 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values75 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values8 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values8 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values8 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
-_:values9 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
-_:values9 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
-_:values9 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
diff --git a/test/data/hamster_carcinogenicity.sdf b/test/data/hamster_carcinogenicity.sdf
deleted file mode 100644
index df230d5..0000000
--- a/test/data/hamster_carcinogenicity.sdf
+++ /dev/null
@@ -1,2805 +0,0 @@
-
-
-
- 3 2 0 0 0 0 0 0 0 0 1 V2000
- 2.3030 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1515 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 17 19 0 0 0 0 0 0 0 0 1 V2000
- 5.7640 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0213 -1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8046 -2.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1296 -2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6712 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8878 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5629 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0213 -3.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7640 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6035 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4526 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4526 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6035 -1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3017 -3.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1509 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1509 -1.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 13 2 0 0 0 0
- 2 3 2 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 2 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 2 0 0 0 0
- 11 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 17 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 18 19 0 0 0 0 0 0 0 0 2 V2000
- 3.2537 -3.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2537 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4062 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4062 -4.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1011 -4.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9682 -0.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6649 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1011 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8866 -2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7006 -3.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0038 -3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5587 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6687 -2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7733 -1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5446 -5.0800 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 6.7644 -6.1527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 8.8656 -5.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 4 2 0 0 0 0
- 2 3 2 0 0 0 0
- 2 8 1 0 0 0 0
- 3 13 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 7 9 2 0 0 0 0
- 8 10 2 0 0 0 0
- 9 10 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 13 1 0 0 0 0
- 12 14 2 0 0 0 0
- 12 16 1 0 0 0 0
- 13 15 2 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 18 2 0 0 0 0
-M CHG 2 16 1 17 -1
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 6 6 0 0 0 0 0 0 0 0 1 V2000
- 1.3304 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1104 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3767 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3767 -1.7390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1104 -2.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 2 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 13 13 0 0 0 0 0 0 0 0 1 V2000
- 1.1541 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3012 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4553 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6094 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6094 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4553 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3012 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1541 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4837 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8175 -3.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7566 -2.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9107 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 5 6 1 0 0 0 0
- 5 12 1 0 0 0 0
- 6 7 2 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 3 0 0 0 0 0 0 0 0 0 2 V2000
- 10.0000 -0.0700 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0
- 4.5200 0.0000 0.0000 Cd 0 2 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.3400 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0
-M CHG 3 1 -1 2 2 3 -1
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 6 4 0 0 0 0 0 0 0 0 2 V2000
- 2.6600 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6600 -1.3320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6600 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3280 -1.3320 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 3.9880 -1.3320 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.3320 0.0000 Cd 0 2 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
-M CHG 3 4 -1 5 -1 6 2
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 0 0 0 0 0 0 0 0 0 0 1 V2000
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 21 22 0 0 0 0 0 0 0 0 1 V2000
- 5.7698 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7698 -1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9111 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9111 -3.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7698 -3.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6158 -3.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6158 -2.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4619 -3.9945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3079 -3.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1540 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1540 -5.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0650 -3.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2190 -3.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2190 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3730 -1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5269 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5269 -3.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3730 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3730 -5.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6809 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 13 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 2 0 0 0 0
- 10 12 1 0 0 0 0
- 13 14 1 0 0 0 0
- 14 15 2 0 0 0 0
- 14 19 1 0 0 0 0
- 15 16 1 0 0 0 0
- 16 17 2 0 0 0 0
- 17 18 1 0 0 0 0
- 18 19 2 0 0 0 0
- 18 21 1 0 0 0 0
- 19 20 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 4 3 0 0 0 0 0 0 0 0 1 V2000
- 3.4575 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3061 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1513 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 5 4 0 0 0 0 0 0 0 0 1 V2000
- 2.2415 -0.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1191 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3606 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2415 -2.0836 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 2 0 0 0 0
- 1 5 1 0 0 0 0
- 2 4 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 21 22 0 0 0 0 0 0 0 0 1 V2000
- 12.5806 -1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2668 -1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9397 -1.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3083 -2.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9945 -2.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2574 -0.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3177 -1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9718 -1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3177 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9585 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2707 -2.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2762 -2.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3403 -2.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9359 -2.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9906 -1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9906 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2989 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2989 -1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.4683 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2668 -2.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2668 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 2 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 20 1 0 0 0 0
- 2 21 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 8 2 0 0 0 0
- 4 5 1 0 0 0 0
- 4 10 1 0 0 0 0
- 5 7 1 0 0 0 0
- 5 9 2 0 0 0 0
- 7 15 2 0 0 0 0
- 8 18 1 0 0 0 0
- 9 16 1 0 0 0 0
- 10 17 2 0 0 0 0
- 12 14 1 0 0 0 0
- 13 16 2 0 0 0 0
- 13 19 1 0 0 0 0
- 13 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 14 18 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 11 12 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 -2.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1518 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3036 -2.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4554 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4554 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6071 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7589 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7589 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6071 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3036 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1518 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 9 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 10 1 0 0 0 0
- 6 7 2 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 2 0 0 0 0
- 10 11 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 18 19 0 0 0 0 0 0 0 0 1 V2000
- 3.4540 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6054 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6054 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7567 -2.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9080 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0594 -2.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0594 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9080 -4.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7567 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2107 -4.6514 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4540 -2.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4540 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3027 -4.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1513 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1513 -2.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3027 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -4.6514 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7567 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 18 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 9 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 7 8 1 0 0 0 0
- 7 10 1 0 0 0 0
- 8 9 2 0 0 0 0
- 11 12 2 0 0 0 0
- 11 16 1 0 0 0 0
- 12 13 1 0 0 0 0
- 13 14 2 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 15 16 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 19 20 0 0 0 0 0 0 0 0 1 V2000
- 3.2800 -1.3268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6068 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6068 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7585 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9102 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0619 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0619 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9102 -5.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7585 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2136 -5.3162 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4551 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4551 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3034 -5.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1517 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1517 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3034 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -5.3162 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6068 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9336 -1.3268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 18 1 0 0 0 0
- 2 19 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 11 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 9 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 7 8 1 0 0 0 0
- 7 10 1 0 0 0 0
- 8 9 2 0 0 0 0
- 11 12 2 0 0 0 0
- 11 16 1 0 0 0 0
- 12 13 1 0 0 0 0
- 13 14 2 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 15 16 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 9 8 0 0 0 0 0 0 0 0 1 V2000
- 2.6588 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9976 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6588 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9976 -3.4597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6588 -4.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9905 -4.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6563 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6659 -3.4597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.3049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 8 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 8 9 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 19 23 0 0 0 0 0 0 0 0 1 V2000
- 1.2310 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6007 -3.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2470 -2.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4113 -2.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7946 -3.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1061 -5.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3001 -3.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8500 -2.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3902 -3.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6954 -3.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3258 -2.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4159 -2.4250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1478 -4.8203 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9749 -4.3235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3902 -0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1318 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5522 -0.0742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6583 -1.1643 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 7 1 0 0 0 0
- 5 9 1 0 0 0 0
- 5 8 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 10 1 0 0 0 0
- 9 12 1 0 0 0 0
- 9 16 1 0 0 0 0
- 9 19 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 16 1 0 0 0 0
- 10 15 1 0 0 0 0
- 11 12 2 0 0 0 0
- 11 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 18 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 6 5 0 0 0 0 0 0 0 0 1 V2000
- 1.3307 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9943 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3307 -2.3053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9943 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3250 -1.1509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 4 3 0 0 0 0 0 0 0 0 1 V2000
- 1.9950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3292 -1.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9950 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 8 5 0 0 0 0 0 0 0 0 1 V2000
- 2.7482 -0.6668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0518 -0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5964 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6623 -1.9955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9909 -1.9955 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.9955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3286 -1.9955 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 4 1 0 0 0 0
- 2 3 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 8 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 3 2 0 0 0 0 0 0 0 0 1 V2000
- 2.3030 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1515 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 11 10 0 0 0 0 0 0 0 0 1 V2000
- 2.2999 -3.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2999 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1534 -1.9891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1534 -0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.6591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4534 -1.9891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6068 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7533 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9067 -2.6591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 8 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 6 7 2 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 12 11 0 0 0 0 0 0 0 0 1 V2000
- 2.3006 -3.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3006 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1537 -1.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1537 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.6598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4543 -1.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6080 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7548 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7548 -0.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9086 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 8 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 6 7 2 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 2 0 0 0 0
- 10 12 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 2 1 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3300 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 17 18 0 0 0 0 0 0 0 0 2 V2000
- 11.3714 -1.9900 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 10.2229 -1.3304 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 10.2229 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0743 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9265 -3.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6302 -3.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9706 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8576 -1.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6402 -2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7532 -3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5365 -2.7519 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6729 -1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9807 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6950 -0.5345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4442 -1.0121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2395 -2.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 8 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 7 8 1 0 0 0 0
- 7 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 9 13 1 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 1 0 0 0 0
- 12 13 2 0 0 0 0
- 12 14 1 0 0 0 0
- 14 15 1 0 0 0 0
- 15 16 1 0 0 0 0
- 16 17 2 0 0 0 0
-M CHG 2 1 -1 2 1
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 7 7 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 -1.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1503 -2.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3050 -1.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4416 -0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7417 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4072 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5169 -2.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 7 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 2 0 0 0 0
- 6 7 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 5 5 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 -1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1519 -1.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3037 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9687 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6336 -1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 4 5 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 24 26 0 0 1 0 0 0 0 0 1 V2000
- 6.2320 -1.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8471 -2.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6298 -2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6298 -3.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8471 -4.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5857 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2308 -2.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5001 -2.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1347 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4040 -3.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5001 -4.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2308 -4.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5857 -5.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0019 -0.9780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9799 -0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5374 -4.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5374 -5.8783 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4241 -3.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3213 -4.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4241 -2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5374 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5374 -0.7907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6334 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 6 2 1 1 0 0 0
- 3 4 2 0 0 0 0
- 3 22 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 16 1 0 0 0 0
- 6 5 1 6 0 0 0
- 6 7 1 0 0 0 0
- 6 12 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 14 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 9 11 1 0 0 0 0
- 11 12 1 0 0 0 0
- 12 13 1 1 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 18 2 0 0 0 0
- 18 19 1 0 0 0 0
- 18 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 21 22 2 0 0 0 0
- 22 23 1 0 0 0 0
- 23 24 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 12 12 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 -2.3036 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3300 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9950 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3250 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9901 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3250 -3.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9950 -3.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3300 -4.6072 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9901 -4.6072 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3201 -2.3036 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9901 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3300 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 11 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 10 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 9 1 0 0 0 0
- 7 8 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 2 1 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3300 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 7 5 0 0 0 0 0 0 0 0 1 V2000
- 3.9900 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9900 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6600 -1.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3200 -1.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9900 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3300 -1.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 2 0 0 0 0
- 2 5 1 0 0 0 0
- 6 7 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 18 20 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 -2.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3313 -2.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9920 -3.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9920 -1.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3313 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3233 -1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9938 -2.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3251 -2.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9858 -1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3251 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9938 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2880 -1.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3666 -0.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5812 -1.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7173 -2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6387 -3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4240 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2093 -3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 11 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 2 0 0 0 0
- 8 18 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 12 1 0 0 0 0
- 10 11 2 0 0 0 0
- 12 13 2 0 0 0 0
- 12 17 1 0 0 0 0
- 13 14 1 0 0 0 0
- 14 15 2 0 0 0 0
- 15 16 1 0 0 0 0
- 16 17 2 0 0 0 0
- 17 18 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 5 4 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1525 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3050 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4575 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6099 -0.6638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 10 10 0 0 0 0 0 0 0 0 1 V2000
- 4.6545 -3.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9889 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6577 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9968 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6656 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6656 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9968 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6545 -1.1497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9889 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 9 10 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 9 9 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6655 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9965 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6574 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9884 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6539 -1.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9884 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6574 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 9 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 14 14 0 0 0 0 0 0 0 0 1 V2000
- 3.4524 -0.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4524 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6031 -2.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7539 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7539 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9047 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0555 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0555 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9047 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2063 -2.6606 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3016 -2.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1508 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1508 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 9 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 11 12 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 14 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 13 13 0 0 0 0 0 0 0 0 1 V2000
- 3.4601 -0.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4601 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6054 -2.6616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7587 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7587 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9121 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0654 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0654 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9121 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3067 -2.6616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1534 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1534 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 9 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 2 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 13 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 15 6 0 0 0 0 0 0 0 0 3 V2000
- 5.7806 -4.7517 0.0000 Pb 0 2 0 0 0 2 0 0 0 0 0 0
- 5.1849 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 4.5351 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1849 -2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1949 -1.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0036 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 1.3267 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0036 -2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6759 -4.9413 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 5.8754 -5.6452 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 11.4935 -1.8817 0.0000 Pb 0 2 0 0 0 2 0 0 0 0 0 0
- 13.5377 -1.9900 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 11.7778 -2.7075 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 3.6281 -3.4792 0.0000 Pb 0 2 0 0 0 2 0 0 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 9 2 0 0 0 0
-M CHG 8 1 2 2 -1 6 -1 10 -1 11 -1 12 2 13 -1 14 -1
-M CHG 1 15 2
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 20 20 0 0 0 0 0 0 0 0 1 V2000
- 4.4090 -3.9937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5672 -4.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7174 -3.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8676 -4.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8676 -5.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7174 -6.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5672 -5.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2589 -4.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1087 -3.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8946 -4.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6630 -2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9649 -2.6678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4090 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2589 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2589 -0.6630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1087 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4090 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3307 -7.9874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6567 -7.9874 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 14 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 7 2 0 0 0 0
- 3 4 2 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 2 0 0 0 0
- 6 7 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 9 13 1 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 2 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 15 16 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 18 1 0 0 0 0
- 19 20 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 33 35 0 0 1 0 0 0 0 0 1 V2000
- 14.9725 -5.3302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 13.8197 -5.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6668 -5.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5139 -5.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5139 -7.3216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6668 -7.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.8197 -7.3216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6668 -9.3129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3610 -5.3302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3610 -3.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5139 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6668 -3.9977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5139 -1.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3610 -1.3326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2081 -1.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2081 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0552 -3.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9173 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9173 -1.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0552 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7644 -3.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6115 -3.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7644 -5.3302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6115 -5.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4587 -5.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3058 -5.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1529 -5.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1529 -3.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -5.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6115 -7.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4587 -7.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7644 -7.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3610 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 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
- 4 9 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
- 9 10 2 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 2 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
- 14 33 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 20 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 18 2 0 0 0 0
- 18 19 1 0 0 0 0
- 18 21 1 0 0 0 0
- 19 20 2 0 0 0 0
- 21 22 2 0 0 0 0
- 21 23 1 0 0 0 0
- 24 23 1 6 0 0 0
- 24 25 1 0 0 0 0
- 24 30 1 0 0 0 0
- 25 26 1 0 0 0 0
- 26 27 1 0 0 0 0
- 27 28 2 0 0 0 0
- 27 29 1 0 0 0 0
- 30 31 2 0 0 0 0
- 30 32 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 5 4 0 0 0 0 0 0 0 0 1 V2000
- 2.3056 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3056 -1.3308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4567 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 7 6 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 -2.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3306 -2.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9941 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3247 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3306 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9941 -3.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3247 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 5 1 0 0 0 0
- 6 7 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 3 2 0 0 0 0 0 0 0 0 1 V2000
- 2.3030 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1515 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.6656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 15 15 0 0 0 0 0 0 0 0 1 V2000
- 3.4524 -3.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4524 -2.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3016 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1508 -2.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1508 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3016 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6032 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7643 -2.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9151 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0659 -2.6644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2167 -2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3675 -2.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0659 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 15 1 0 0 0 0
- 13 14 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 9 9 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3315 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9950 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3265 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9899 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9899 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3265 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9899 -4.6073 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9950 -3.4555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 9 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 9 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 23 25 0 0 0 0 0 0 0 0 1 V2000
- 1.6416 -5.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2982 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1491 -3.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -4.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1491 -2.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9658 -3.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3010 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9576 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2928 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9604 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2928 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9576 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2846 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9522 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2764 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.9440 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2764 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9522 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2846 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9522 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2764 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.9440 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4583 -5.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 23 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 12 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 10 11 1 0 0 0 0
- 10 13 1 0 0 0 0
- 11 12 2 0 0 0 0
- 13 14 1 0 0 0 0
- 13 18 1 0 0 0 0
- 14 15 1 0 0 0 0
- 15 16 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 18 2 0 0 0 0
- 17 22 1 0 0 0 0
- 18 19 1 0 0 0 0
- 19 20 2 0 0 0 0
- 20 21 1 0 0 0 0
- 21 22 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 4 2 0 0 0 0 0 0 0 0 2 V2000
- 2.3030 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1515 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.6656 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 1.1975 -1.9944 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
-M CHG 2 3 -1 4 1
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 17 18 0 0 0 0 0 0 0 0 2 V2000
- 1.2652 -1.2985 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.7091 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 1.5426 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2529 -2.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5514 -1.9089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2173 -3.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3294 -4.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1086 -3.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5380 -3.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4258 -2.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6466 -2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5023 -4.0730 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2039 -4.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8008 -2.0865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9439 -2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9439 -4.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0981 -2.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 2 0 0 0 0
- 1 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 8 2 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 9 1 0 0 0 0
- 7 8 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 13 2 0 0 0 0
- 10 11 2 0 0 0 0
- 11 12 1 0 0 0 0
- 11 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 1 0 0 0 0
-M CHG 2 1 1 2 -1
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 16 17 0 0 0 0 0 0 0 0 2 V2000
- 10.9589 -1.9945 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 9.8082 -1.3260 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 9.8082 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6575 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5151 -3.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2110 -3.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5534 -2.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4411 -1.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2274 -2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3397 -3.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1233 -2.7507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2658 -1.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5589 -1.1507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2795 -0.5370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0301 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.1753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 8 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 7 8 1 0 0 0 0
- 7 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 9 13 1 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 1 0 0 0 0
- 12 13 2 0 0 0 0
- 12 14 1 0 0 0 0
- 14 15 1 0 0 0 0
- 15 16 2 0 0 0 0
-M CHG 2 1 -1 2 1
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 15 17 0 0 0 0 0 0 0 0 2 V2000
- 4.2842 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2842 -1.3283 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 3.1294 -1.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9805 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8257 -1.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8257 -3.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9805 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1294 -3.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2842 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2842 -5.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1294 -5.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9805 -5.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6642 -5.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -4.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4330 -1.9925 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 15 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 2 0 0 0 0
- 6 7 1 0 0 0 0
- 6 14 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 12 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 2 0 0 0 0
- 12 13 1 0 0 0 0
- 13 14 1 0 0 0 0
-M CHG 2 2 1 15 -1
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 12 11 0 0 0 0 0 0 0 0 1 V2000
- 3.3277 -1.1482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9859 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3169 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9825 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3135 -1.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9825 -3.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9966 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3311 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9966 -3.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9859 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3169 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 10 1 0 0 0 0
- 11 12 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 12 11 0 0 0 0 0 0 0 0 1 V2000
- 3.3277 -1.1482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9859 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3169 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9825 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3135 -1.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9825 -3.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9966 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3311 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9966 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9859 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3169 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 10 2 0 0 0 0
- 11 12 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 11 10 0 0 0 0 0 0 0 0 1 V2000
- 3.9901 -2.3031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3261 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9921 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3280 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3280 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3182 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9822 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3182 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3261 -3.4517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9921 -3.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 10 11 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 10 9 0 0 0 0 0 0 0 0 1 V2000
- 1.9973 -3.4592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6584 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9973 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6658 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6584 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6584 -4.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9899 -4.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6557 -3.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6658 -3.4592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 9 10 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 11 11 0 0 0 0 0 0 0 0 1 V2000
- 3.3269 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9925 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3283 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9925 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3269 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9910 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3194 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9835 -1.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3283 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3283 -4.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 9 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 10 9 0 0 0 0 0 0 0 0 1 V2000
- 1.9973 -3.4592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6584 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9973 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6658 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6584 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6584 -4.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9899 -4.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6557 -3.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6658 -3.4592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 9 10 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 9 8 0 0 0 0 0 0 0 0 1 V2000
- 2.3046 -1.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4569 -2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6092 -1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6092 -0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4569 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7615 -2.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3046 -0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1523 -2.6618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 8 9 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 8 8 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6654 -1.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9962 -1.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6569 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9877 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6531 -1.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9877 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6569 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 13 14 0 0 0 0 0 0 0 0 1 V2000
- 2.2670 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5961 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2606 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5961 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2670 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5962 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5962 -3.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1427 -4.6705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4408 -4.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8507 -6.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1490 -5.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -4.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2795 -3.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 2 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 5 6 1 0 0 0 0
- 5 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 13 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 9 10 2 0 0 0 0
- 11 12 1 0 0 0 0
- 12 13 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 14 15 0 0 0 0 0 0 0 0 2 V2000
- 5.5085 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1727 -2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5085 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1800 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5091 -2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1800 -1.1540 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 3.5091 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 3.5091 -4.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0525 -5.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0662 -6.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9122 -6.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1873 -4.7436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3016 -3.7573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -4.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 2 0 0 0 0
- 4 5 1 0 0 0 0
- 4 8 1 0 0 0 0
- 5 6 2 0 0 0 0
- 6 7 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 12 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 1 0 0 0 0
- 12 13 1 0 0 0 0
- 13 14 2 0 0 0 0
-M CHG 2 6 1 7 -1
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 8 8 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6654 -1.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9962 -1.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6569 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9877 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6531 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9877 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6569 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 7 7 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 -1.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1503 -2.2653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3050 -1.5998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4416 -0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7417 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4072 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5169 -2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 7 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 13 12 0 0 0 0 0 0 0 0 1 V2000
- 3.3259 -3.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9879 -2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3259 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9939 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3320 -2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9939 -3.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9879 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3199 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3199 -2.2970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9818 -3.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3138 -3.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9758 -4.6020 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 10 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 7 2 0 0 0 0
- 8 9 2 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 1 0 0 0 0
- 12 13 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 10 9 0 0 0 0 0 0 0 0 1 V2000
- 2.3042 -1.9989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3042 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4563 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1521 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1521 -2.6614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4563 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6084 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7605 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6084 -0.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 7 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 5 6 2 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 10 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 11 11 0 0 0 0 0 0 0 0 1 V2000
- 5.7578 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6046 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4595 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3063 -2.6612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1532 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.3306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7578 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9109 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0641 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0641 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9109 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 2 0 0 0 0
- 1 11 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 5 6 2 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 2 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 17 18 0 0 0 0 0 0 0 0 1 V2000
- 2.3044 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3044 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4567 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7640 -2.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6208 -1.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9281 -1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3860 -2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5292 -3.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2219 -3.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4567 -3.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6089 -3.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3044 -3.9884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1522 -3.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1522 -1.9942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9146 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2219 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 15 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 3 16 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 9 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 2 0 0 0 0
- 10 11 2 0 0 0 0
- 10 12 1 0 0 0 0
- 12 13 1 0 0 0 0
- 13 14 2 0 0 0 0
- 13 15 1 0 0 0 0
- 16 17 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 17 19 0 0 0 0 0 0 0 0 1 V2000
- 5.7546 -2.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9055 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9055 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7546 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6037 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6037 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4528 -2.6609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3018 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1509 -2.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1509 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3018 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0564 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2074 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2074 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0564 -2.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 17 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 14 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 2 0 0 0 0
- 8 13 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 2 0 0 0 0
- 11 12 1 0 0 0 0
- 12 13 2 0 0 0 0
- 14 15 2 0 0 0 0
- 15 16 1 0 0 0 0
- 16 17 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 23 26 0 0 0 0 0 0 0 0 1 V2000
- 4.6025 -7.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6025 -6.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4579 -5.9889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4579 -4.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3053 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1526 -4.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1526 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3053 -2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1526 -5.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3053 -6.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6025 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7552 -4.6589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7552 -5.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9078 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0604 -4.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9078 -2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7552 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7552 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9078 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0604 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0604 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 15 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 13 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 10 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 11 1 0 0 0 0
- 7 8 2 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 11 12 1 0 0 0 0
- 13 14 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 16 1 0 0 0 0
- 16 17 2 0 0 0 0
- 16 18 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 23 1 0 0 0 0
- 19 20 1 0 0 0 0
- 20 21 1 0 0 0 0
- 21 22 1 0 0 0 0
- 22 23 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 11 11 0 0 0 0 0 0 0 0 1 V2000
- 1.9925 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6567 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9910 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6552 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9835 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9910 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6567 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6552 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6642 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 7 1 0 0 0 0
- 1 9 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 9 10 1 0 0 0 0
- 9 11 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 24 24 0 0 0 0 0 0 0 0 1 V2000
- 4.6016 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6016 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4512 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4512 -3.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3008 -3.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1504 -3.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1504 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3008 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3008 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -3.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6016 -3.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7623 -3.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7623 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9127 -1.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9127 -3.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0631 -3.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2135 -3.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2135 -5.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0631 -5.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9127 -5.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3639 -5.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3639 -3.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1819 -7.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8554 -7.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 13 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 11 1 0 0 0 0
- 5 6 2 0 0 0 0
- 6 7 1 0 0 0 0
- 6 10 1 0 0 0 0
- 7 8 2 0 0 0 0
- 8 9 1 0 0 0 0
- 11 12 1 0 0 0 0
- 12 13 2 0 0 0 0
- 12 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 20 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 18 2 0 0 0 0
- 17 22 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 21 1 0 0 0 0
- 19 20 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 25 26 0 0 0 0 0 0 0 0 1 V2000
- 10.6420 -6.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9717 -8.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6429 -8.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9845 -6.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6429 -5.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9717 -5.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9845 -4.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6429 -3.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9845 -2.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6429 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9717 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6420 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6420 -2.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9717 -3.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.9708 -2.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6558 -4.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9854 -5.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6566 -5.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9863 -4.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6575 -4.6088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6566 -3.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9854 -3.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6420 -9.2175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -4.5609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3288 -4.5609 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 23 1 0 0 0 0
- 3 4 2 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 16 2 0 0 0 0
- 8 9 2 0 0 0 0
- 8 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 2 0 0 0 0
- 11 12 1 0 0 0 0
- 11 13 1 0 0 0 0
- 13 14 2 0 0 0 0
- 13 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 22 1 0 0 0 0
- 17 18 2 0 0 0 0
- 18 19 1 0 0 0 0
- 19 20 2 0 0 0 0
- 19 21 1 0 0 0 0
- 21 22 2 0 0 0 0
- 24 25 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 24 25 0 0 0 0 0 0 0 0 1 V2000
- 7.9826 -4.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6532 -3.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9826 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6532 -1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9730 -1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6435 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9730 -3.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6435 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6532 -5.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9730 -5.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6435 -6.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9730 -8.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6532 -8.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9826 -6.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6435 -9.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6522 -4.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9923 -5.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6619 -5.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9913 -4.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6619 -3.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9923 -3.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6609 -4.6086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -4.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3304 -4.5554 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 1 0 0 0 0
- 1 16 2 0 0 0 0
- 2 3 2 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 5 6 1 0 0 0 0
- 5 8 1 0 0 0 0
- 6 7 2 0 0 0 0
- 9 10 2 0 0 0 0
- 9 14 1 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 2 0 0 0 0
- 12 13 1 0 0 0 0
- 12 15 1 0 0 0 0
- 13 14 2 0 0 0 0
- 16 17 1 0 0 0 0
- 16 21 1 0 0 0 0
- 17 18 2 0 0 0 0
- 18 19 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 2 0 0 0 0
- 20 21 2 0 0 0 0
- 23 24 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 43 47 0 0 1 0 0 0 0 0 1 V2000
- 4.6024 -11.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6024 -9.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7644 -9.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9112 -9.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0580 -9.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2048 -9.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2048 -11.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0580 -11.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9112 -11.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7644 -11.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3668 -11.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0580 -7.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7644 -7.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4556 -9.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4556 -7.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6024 -7.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6024 -5.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7644 -5.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7644 -3.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9112 -3.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9112 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0580 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2048 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3668 -1.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2048 -3.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0580 -3.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3668 -3.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0580 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7644 -1.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4556 -5.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4556 -3.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3088 -5.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3088 -7.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1468 -7.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1468 -5.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4556 -11.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4556 -13.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3088 -13.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1468 -13.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -13.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1468 -11.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3088 -11.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3088 -15.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 10 1 0 0 0 0
- 1 36 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 14 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 13 2 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 12 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 11 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 1 0 0 0 0
- 15 14 1 1 0 0 0
- 15 16 1 0 0 0 0
- 15 33 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 18 1 1 0 0 0
- 17 30 1 0 0 0 0
- 18 19 1 0 0 0 0
- 20 19 1 1 0 0 0
- 20 21 1 0 0 0 0
- 20 26 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 29 1 6 0 0 0
- 22 23 1 0 0 0 0
- 22 28 1 6 0 0 0
- 23 24 1 1 0 0 0
- 23 25 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 27 1 6 0 0 0
- 30 31 1 6 0 0 0
- 30 32 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 35 1 1 0 0 0
- 33 34 1 6 0 0 0
- 36 37 2 0 0 0 0
- 36 42 1 0 0 0 0
- 37 38 1 0 0 0 0
- 38 39 2 0 0 0 0
- 38 43 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 41 1 0 0 0 0
- 41 42 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 5 4 0 0 0 0 0 0 0 0 1 V2000
- 3.4567 -1.9945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.3308 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3056 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 5 1 0 0 0 0
- 3 4 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 6 5 0 0 0 0 0 0 0 0 1 V2000
- 4.6084 -1.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4563 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4563 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3042 -1.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1521 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 3 2 0 0 0 0 0 0 0 0 1 V2000
- 2.3030 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1515 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.6656 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 13 12 0 0 0 0 0 0 0 0 2 V2000
- 0.0000 -1.1513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3274 -1.1513 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 2.6611 -1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3217 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6554 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3159 -1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6554 -2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3217 -2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6611 -6.2911 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6611 -4.9636 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0
- 1.3274 -4.9636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6611 -3.6299 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9885 -4.9636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 2 0 0 0 0
- 3 8 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 12 1 0 0 0 0
- 10 13 1 0 0 0 0
-M CHG 2 2 1 10 -1
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-$$$$
-
-
-
- 12 12 0 0 0 0 0 0 0 0 1 V2000
- 3.4560 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6103 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6103 -3.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4560 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3017 -3.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3017 -1.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1543 -1.3271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1543 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7577 -3.9882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9120 -3.3247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4560 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 12 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 10 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 9 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 10 11 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 9 8 0 0 0 0 0 0 0 0 1 V2000
- 4.6053 -1.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4522 -1.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2992 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1530 -1.3257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1530 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6053 -3.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7514 -1.3257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9045 -1.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 8 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 6 1 0 0 0 0
- 8 9 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 10 10 0 0 0 0 0 0 0 0 1 V2000
- 0.6656 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9968 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6577 -2.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9889 -2.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6545 -1.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9968 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6656 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -4.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 4 5 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 9 1 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 9 9 0 0 0 0 0 0 0 0 1 V2000
- 2.1136 -0.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3772 -0.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3772 -2.1136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1136 -2.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3316 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4538 -2.8956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6665 -2.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4538 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 9 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 7 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 8 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 9 8 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 -1.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6644 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9932 -2.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6576 -1.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9932 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9924 -1.1552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6568 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6568 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9855 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 7 7 0 0 0 0 0 0 0 0 1 V2000
- 3.5169 -2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3050 -1.5998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4416 -0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7417 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4072 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1503 -2.2653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 5 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 6 7 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 14 14 0 0 0 0 0 0 0 0 1 V2000
- 1.9935 -3.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3316 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9935 -1.1482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3251 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9869 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3186 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9804 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3120 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9739 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3120 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9804 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3316 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.3044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 14 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 11 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 2 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 2 0 0 0 0
- 12 13 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 6 6 0 0 0 0 0 0 0 0 1 V2000
- 2.2694 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2694 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9376 -1.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3409 -3.5516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9376 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 4 5 2 0 0 0 0
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-$$$$
-
-
-
- 6 4 0 0 0 0 0 0 0 0 2 V2000
- 2.6600 -2.6600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6600 -1.3320 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0
- 1.3280 -1.3320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6600 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9880 -1.3320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.3320 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
-M CHG 2 2 -1 6 1
-M END
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
diff --git a/test/data/hamster_carcinogenicity.xls b/test/data/hamster_carcinogenicity.xls
deleted file mode 100644
index 680c30e..0000000
--- a/test/data/hamster_carcinogenicity.xls
+++ /dev/null
Binary files differ
diff --git a/test/data/hamster_carcinogenicity.yaml b/test/data/hamster_carcinogenicity.yaml
deleted file mode 100644
index 108edd9..0000000
--- a/test/data/hamster_carcinogenicity.yaml
+++ /dev/null
@@ -1,352 +0,0 @@
---- !ruby/object:OpenTox::Dataset
-compounds:
-- http://localhost/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3
-- http://localhost/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)
-- http://localhost/compound/InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)
-- http://localhost/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
-- http://localhost/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1
-- http://localhost/compound/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2
-- http://localhost/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
-- http://localhost/compound/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
-- http://localhost/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3
-- http://localhost/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2
-- http://localhost/compound/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20)
-- http://localhost/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
-- http://localhost/compound/InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
-- http://localhost/compound/InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
-- http://localhost/compound/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2
-- http://localhost/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2
-- http://localhost/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3
-- http://localhost/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3
-- http://localhost/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H
-- http://localhost/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
-- http://localhost/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10)
-- http://localhost/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11)
-- http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2
-- http://localhost/compound/InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)
-- http://localhost/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
-- http://localhost/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2
-- http://localhost/compound/InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17?/m1/s1
-- http://localhost/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
-- http://localhost/compound/InChI=1S/H4N2/c1-2/h1-2H2
-- http://localhost/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4)
-- http://localhost/compound/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3
-- http://localhost/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2
-- http://localhost/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
-- http://localhost/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
-- http://localhost/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)
-- http://localhost/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)
-- http://localhost/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6
-- http://localhost/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H
-- http://localhost/compound/InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
-- http://localhost/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3
-- http://localhost/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
-- http://localhost/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3
-- http://localhost/compound/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
-- http://localhost/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
-- http://localhost/compound/InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)
-- http://localhost/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1
-- http://localhost/compound/InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13)
-- http://localhost/compound/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12)
-- http://localhost/compound/InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2
-- http://localhost/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3
-- http://localhost/compound/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3
-- http://localhost/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2
-- http://localhost/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3
-- http://localhost/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3
-- http://localhost/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3
-- http://localhost/compound/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3
-- http://localhost/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2
-- http://localhost/compound/InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2
-- http://localhost/compound/InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2
-- http://localhost/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2
-- http://localhost/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
-- http://localhost/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12)
-- http://localhost/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9)
-- http://localhost/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
-- http://localhost/compound/InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
-- http://localhost/compound/InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H
-- http://localhost/compound/InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
-- http://localhost/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
-- http://localhost/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2
-- http://localhost/compound/InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H
-- http://localhost/compound/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H
-- http://localhost/compound/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1
-- http://localhost/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H
-- http://localhost/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
-- http://localhost/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2
-- http://localhost/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1
-- http://localhost/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3
-- http://localhost/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3
-- http://localhost/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3
-- http://localhost/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3
-- http://localhost/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3
-- http://localhost/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2
-- http://localhost/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13)
-- http://localhost/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2
-- http://localhost/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1
-data_entries:
- http://localhost/compound/InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17?/m1/s1:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/H4N2/c1-2/h1-2H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
- http://localhost/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9):
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
- http://localhost/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
-features:
- http://localhost/dataset/1/feature/hamster_carcinogenicity:
- http://www.opentox.org/api/1.1#hasSource: hamster_carcinogenicity.csv
- http://purl.org/dc/elements/1.1/title: hamster_carcinogenicity
-metadata:
- http://www.opentox.org/api/1.1#hasSource: hamster_carcinogenicity.csv
- http://purl.org/dc/elements/1.1/title: hamster_carcinogenicity
- http://www.w3.org/2001/XMLSchema#anyUri: http://localhost/dataset/1
-uri: http://localhost/dataset/1
diff --git a/test/data/loael_log10.csv b/test/data/loael_log10.csv
new file mode 100644
index 0000000..1ec6097
--- /dev/null
+++ b/test/data/loael_log10.csv
@@ -0,0 +1,568 @@
+SMILES,-log10(LOAEL)
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+Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,-0.18500638525858237
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,-0.18935133690601214
+c1ccc(cc1)c1ccccc1,-0.209833667309332
+NCC(c1ccc(cc1)O)O,-0.21274236640385674
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,-0.22686100456409072
+ClCC#CCOC(=O)Nc1cccc(c1)Cl,-0.24142339867745857
+OC(=O)CNCP(=O)(O)O,-0.2490467904580936
+COc1ccc(c(c1)OC)N,-0.25571143979703687
+CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,-0.2818696546136172
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,-0.2923777116909054
+Clc1ccc(cc1)Cl,-0.30979812941699797
+CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.3335701976639337
+c1ccc(cc1)c1ccccc1OCC1CO1,-0.34434214457654827
+ClCC[N](C)(C)C,-0.3507840618379557
+CC=Cc1ccc(cc1)OC,-0.365705315779812
+CC(OC(=O)Nc1cccc(c1)Cl)C,-0.369245194819554
+COC(=O)c1ccccc1O,-0.3740381938888246
+CCOC(=O)C=C,-0.39394897201978263
+FC(Cl)(Cl)Cl,-0.40493953559266865
+C=O,-0.4363166613996441
+C=Cc1ccccc1,-0.43718925524715235
+CCc1ccccc1,-0.43791162489747903
+CC(c1ccccc1)C,-0.43995394946691363
+CC(=C)C(=O)O,-0.45950280696425494
+CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,-0.47459358272880026
+ClCCP(=O)(O)O,-0.48948504498284084
+Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,-0.49517608004875485
+CCCOC(=O)NCCCN(C)C,-0.5577340184081292
+CCOP(=O)O,-0.5604741275768772
+Oc1ccccc1,-0.5629169468970855
+CC1CCC(C(C1)O)C(C)C,-0.5791924212357679
+C=Cc1ccccc1,-0.5844043865666044
+CCc1ccccc1,-0.5846787990014517
+CC(c1ccccc1)C,-0.5847679312473204
+COc1ccc(cc1)N,-0.5853352502756176
+OCCO,-0.6050733767456956
+CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,-0.607225126882903
+CCCOC(=O)c1cc(O)c(c(c1)O)O,-0.6097698364883002
+CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,-0.6264050908917026
+COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,-0.6343149870995974
+O=c1ccc(=O)[nH][nH]1,-0.6494156887841636
+S=c1sc2c([nH]1)cccc2,-0.651691761282887
+CC(OC(=O)Nc1cccc(c1)Cl)C,-0.6702751904835351
+Oc1ccccc1c1ccccc1,-0.7690220726055306
+OC(=O)CNCP(=O)(O)O,-0.7719255357384311
+CCOc1ccc(cc1N)NC(=O)C,-0.785401235227617
+Nc1ccc(cc1)O,-0.798396356792868
+NC(=S)NNC(=S)N,-0.7996053379182975
+NC(=O)c1cnccn1,-0.8067741472283421
+OCCO,-0.8091933594016203
+OC(=O)c1ccc(cc1N)N(=O)=O,-0.8133284215987034
+Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,-0.8280051868058065
+ClCC(=O)c1ccc(cc1)NC(=O)C,-0.8730492791977538
+COc1cc(c(cc1NN=C1C(=O)C=Cc2c1ccc(c2)S(=O)(=O)[O-])C)S(=O)(=O)[O-].[Na+].[Na+],-0.876904532699491
+O=C1OC(=O)c2c1cccc2,-0.9031176654429333
+CCCOC(=O)c1ccc(cc1)O,-0.9203353155809297
+OCC(C1OC(=O)C(=C1O)O)O,-0.9456321782841687
+CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,-0.9503583746118188
+O=C1CCCCC1,-0.9671820631154422
+OC(=O)C=CC(=O)O,-0.9690976276018965
+COC(=O)c1ccc(cc1)O,-0.9938269521772185
+COC(=O)c1ccccc1C(=O)OC,-1.0128165527798216
+OC1C2C(N(C)C)C(=O)C(=C(O)N)C(=O)C2(O)C(=O)C2=C(O)c3c(C(C12)(C)O)c(Cl)ccc3O,-1.0215043010003755
+P12P3P1P23,-1.0748538897735052
+OCCO,-1.1709211954192131
+OCCO,-1.207133368073658
+CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.2234207914750652
+OCC(C1OC(=O)C(=C1O)O)O,-1.2386233714616803
+[O-]S(=O)(=O)NC1CCCCC1.[Na+],-1.252874398384096
+O=C1NS(=O)(=O)c2c1cccc2,-1.2936549850537258
+CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.2981259721676364
+CCOC(=O)c1ccccc1C(=O)OCC,-1.3000769456491574
+OC(=O)c1ccccc1N,-1.3023391759691367
+OCCO,-1.5081633637376393
+OCC(CO)O,-1.8735472819187702
diff --git a/test/dataset-long.rb b/test/dataset-long.rb
deleted file mode 100644
index 49b61df..0000000
--- a/test/dataset-long.rb
+++ /dev/null
@@ -1,114 +0,0 @@
-require_relative "setup.rb"
-
-class DatasetLongTest < MiniTest::Test
-
- def test_01_upload_epafhm
- f = File.join DATA_DIR, "EPAFHM.csv"
- d = OpenTox::Dataset.from_csv_file f
- csv = CSV.read f
- assert_equal csv.size-1, d.compounds.size
- assert_equal csv.first.size-1, d.features.size
- assert_equal csv.size-1, d.data_entries.size
- d.delete
- end
-
-=begin
-# TODO catch OpenBabel segfaults and identify/remove cause
- def test_02_upload_multicell
- duplicates = [
- "http://localhost:8082/compound/InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H",
- "http://localhost:8082/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2",
- "http://localhost:8082/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H",
- "http://localhost:8082/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2",
- "http://localhost:8082/compound/InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3",
- "http://localhost:8082/compound/InChI=1S/C8H14O4/c1-5-4-8(11-6(2)9)12-7(3)10-5/h5,7-8H,4H2,1-3H3",
- "http://localhost:8082/compound/InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3",
- ]
- errors = ['O=P(H)(OC)OC', 'C=CCNN.HCl' ]
- f = File.join DATA_DIR, "multi_cell_call.csv"
- d = OpenTox::Dataset.from_csv_file f
- csv = CSV.read f
- assert_equal true, d.features.first.nominal
- assert_nil d["index"]
- assert_equal csv.size-1-errors.size, d.compounds.size
- assert_equal csv.first.size-1, d.features.size
- assert_equal csv.size-1-errors.size, d.data_entries.size
- p d.warnings
- (duplicates+errors).each do |uri|
- assert d.warnings.grep %r{#{uri}}
- end
- d.delete
- end
-=end
-
- def test_03_upload_isscan
- f = File.join DATA_DIR, "ISSCAN-multi.csv"
- d = OpenTox::Dataset.from_csv_file f
- csv = CSV.read f
- assert_equal csv.size-1, d.compounds.size
- assert_equal csv.first.size-1, d.features.size
- assert_equal csv.size-1, d.data_entries.size
- d.delete
- #assert_equal false, URI.accessible?(d.uri)
- end
-
- def test_04_simultanous_upload
- threads = []
- 3.times do |t|
- threads << Thread.new(t) do |up|
- d = OpenTox::Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
- assert_equal OpenTox::Dataset, d.class
- assert_equal 1, d.features.size
- assert_equal 85, d.compounds.size
- assert_equal 85, d.data_entries.size
- csv = CSV.read("#{DATA_DIR}/hamster_carcinogenicity.csv")
- csv.shift
- assert_equal csv.collect{|r| r[1]}, d.data_entries.flatten
- d.delete
- end
- end
- threads.each {|aThread| aThread.join}
- end
-
- def test_05_upload_kazius
- f = File.join DATA_DIR, "kazius.csv"
- d = OpenTox::Dataset.from_csv_file f
- csv = CSV.read f
- assert_equal csv.size-1, d.compounds.size
- assert_equal csv.first.size-1, d.features.size
- assert_equal csv.size-1, d.data_entries.size
- assert_empty d.warnings
- # 493 COC1=C(C=C(C(=C1)Cl)OC)Cl,1
- c = d.compounds[491]
- assert_equal c.smiles, "COc1cc(Cl)c(cc1Cl)OC"
- assert_equal d.data_entries[491][0], "1"
- d.delete
- end
-
- def test_upload_feature_dataset
- skip
- t = Time.now
- f = File.join DATA_DIR, "rat_feature_dataset.csv"
- d = Dataset.from_csv_file f
- assert_equal 458, d.features.size
- d.save
- #p "Upload: #{Time.now-t}"
- d2 = Dataset.find d.id
- t = Time.now
- assert_equal d.features.size, d2.features.size
- csv = CSV.read f
- csv.shift # remove header
- assert_empty d2.warnings
- assert_equal csv.size, d2.compounds.size
- assert_equal csv.first.size-1, d2.features.size
- d2.compounds.each_with_index do |compound,i|
- row = csv[i]
- row.shift # remove compound
- assert_equal row, d2.data_entries[i]
- end
- #p "Dowload: #{Time.now-t}"
- d2.delete
- assert_nil Dataset.find d.id
- end
-
-end
diff --git a/test/dataset.rb b/test/dataset.rb
index 297251e..e91e65a 100644
--- a/test/dataset.rb
+++ b/test/dataset.rb
@@ -1,9 +1,16 @@
-# TODO; check compound/data_entry sequences with missing and duplicated values
-
require_relative "setup.rb"
class DatasetTest < MiniTest::Test
+ # basics
+
+ def test_create_empty
+ d = Dataset.new
+ assert_equal Dataset, d.class
+ refute_nil d.id
+ assert_kind_of BSON::ObjectId, d.id
+ end
+
def test_all
d1 = Dataset.new
d1.save
@@ -12,145 +19,182 @@ class DatasetTest < MiniTest::Test
d1.delete
end
- def test_create_without_features_smiles_and_inchi
- ["smiles", "inchi"].each do |type|
- d = Dataset.from_csv_file File.join(DATA_DIR,"batch_prediction_#{type}_small.csv")
- assert_equal Dataset, d.class
- refute_nil d.id
- dataset = Dataset.find d.id
- #p dataset.compounds
- assert_equal 3, d.compounds.size.to_i
- d.delete
+ # real datasets
+
+ def test_upload_hamster
+ d = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
+ assert_equal Dataset, d.class
+ assert_equal 1, d.features.size
+ assert_equal 85, d.compounds.size
+ csv = CSV.read("#{DATA_DIR}/hamster_carcinogenicity.csv")
+ csv.shift
+ csv.each do |row|
+ c = Compound.from_smiles row.shift
+ assert_equal row, d.values(c,d.features.first)
end
+ d.delete
end
- def test_create_empty
- d = Dataset.new
- assert_equal Dataset, d.class
- refute_nil d.id
- assert_kind_of BSON::ObjectId, d.id
+ def test_upload_kazius
+ f = File.join DATA_DIR, "kazius.csv"
+ d = OpenTox::Dataset.from_csv_file f
+ csv = CSV.read f
+ assert_equal csv.size-1, d.compounds.size
+ assert_equal csv.first.size-1, d.features.size
+ assert_empty d.warnings
+ # 493 COC1=C(C=C(C(=C1)Cl)OC)Cl,1
+ c = d.compounds[491]
+ assert_equal c.smiles, "COc1cc(Cl)c(cc1Cl)OC"
+ assert_equal ["1"], d.values(c,d.features.first)
+ d.delete
end
- def test_client_create
- d = Dataset.new
- assert_equal Dataset, d.class
- d.name = "Create dataset test"
-
- # features not set
- # << operator was removed for efficiency reasons (CH)
- #assert_raises BadRequestError do
- # d << [Compound.from_smiles("c1ccccc1NN"), 1,2]
- #end
-
- # add data entries
- d.features = ["test1", "test2"].collect do |title|
- f = Feature.new
- f.name = title
- f.numeric = true
- f.save
- f
+ def test_upload_multicell
+ duplicates = [
+ "InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H",
+ "InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2",
+ "InChI=1S/C2HCl3/c3-1-2(4)5/h1H",
+ "InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2",
+ "InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3",
+ "InChI=1S/C8H14O4/c1-5-4-8(11-6(2)9)12-7(3)10-5/h5,7-8H,4H2,1-3H3",
+ "InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3",
+ ].collect{|inchi| Compound.from_inchi(inchi).smiles}
+ errors = ['O=P(H)(OC)OC', 'C=CCNN.HCl' ]
+ f = File.join DATA_DIR, "multi_cell_call.csv"
+ d = OpenTox::Dataset.from_csv_file f
+ csv = CSV.read f
+ assert_equal true, d.features.first.nominal?
+ assert_equal 1056, d.compounds.size
+ assert_equal csv.first.size-1, d.features.size
+ errors.each do |smi|
+ refute_empty d.warnings.grep %r{#{Regexp.escape(smi)}}
+ end
+ duplicates.each do |smi|
+ refute_empty d.warnings.grep %r{#{Regexp.escape(smi)}}
end
-
- # wrong feature size
- # << operator was removed for efficiency reasons (CH)
- #assert_raises BadRequestError do
- # d << [Compound.from_smiles("c1ccccc1NN"), 1,2,3]
- #end
-
- # manual low-level insertions without consistency checks for runtime efficiency
- data_entries = []
- d.compound_ids << Compound.from_smiles("c1ccccc1NN").id
- data_entries << [1,2]
- d.compound_ids << Compound.from_smiles("CC(C)N").id
- data_entries << [4,5]
- d.compound_ids << Compound.from_smiles("C1C(C)CCCC1").id
- data_entries << [6,7]
- d.data_entries = data_entries
- assert_equal 3, d.compounds.size
- assert_equal 2, d.features.size
- assert_equal [[1,2],[4,5],[6,7]], d.data_entries
- d.save
- # check if dataset has been saved correctly
- new_dataset = Dataset.find d.id
- assert_equal 3, new_dataset.compounds.size
- assert_equal 2, new_dataset.features.size
- assert_equal [[1,2],[4,5],[6,7]], new_dataset.data_entries
d.delete
- assert_nil Dataset.find d.id
- assert_nil Dataset.find new_dataset.id
end
- def test_dataset_accessors
- d = Dataset.from_csv_file "#{DATA_DIR}/multicolumn.csv"
- # create empty dataset
- new_dataset = Dataset.find d.id
- # get metadata
- assert_match "multicolumn.csv", new_dataset.source
- assert_equal "multicolumn", new_dataset.name
- # get features
- assert_equal 6, new_dataset.features.size
- assert_equal 7, new_dataset.compounds.size
- assert_equal ["1", nil, "false", nil, nil, 1.0], new_dataset.data_entries.last
+ def test_upload_isscan
+ f = File.join DATA_DIR, "ISSCAN-multi.csv"
+ d = OpenTox::Dataset.from_csv_file f
+ csv = CSV.read f
+ assert_equal csv.size-1, d.compounds.size
+ assert_equal csv.first.size-1, d.features.size
d.delete
end
- def test_create_from_file
- d = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.mini.csv")
+ def test_upload_epafhm
+ f = File.join DATA_DIR, "EPAFHM_log10.csv"
+ d = OpenTox::Dataset.from_csv_file f
assert_equal Dataset, d.class
- refute_nil d.warnings
- assert_match "EPAFHM.mini.csv", d.source
- assert_equal "EPAFHM.mini.csv", d.name
- d.delete
- #assert_equal false, URI.accessible?(d.uri)
+ csv = CSV.read f
+ assert_equal csv.size-1, d.compounds.size
+ assert_equal csv.first.size-1, d.features.size
+ assert_match "EPAFHM_log10.csv", d.source
+ assert_equal "EPAFHM_log10", d.name
+ feature = d.features.first
+ assert_kind_of NumericFeature, feature
+ assert_equal -Math.log10(0.0113), d.values(d.compounds.first,feature).first
+ assert_equal -Math.log10(0.00323), d.values(d.compounds[4],feature).first
+ d2 = Dataset.find d.id
+ assert_equal -Math.log10(0.0113), d2.values(d2.compounds[0],feature).first
+ assert_equal -Math.log10(0.00323), d2.values(d2.compounds[4],feature).first
+ d.delete
end
- def test_create_from_file_with_wrong_smiles_compound_entries
- d = Dataset.from_csv_file File.join(DATA_DIR,"wrong_dataset.csv")
- refute_nil d.warnings
- assert_match /2|3|4|5|6|7|8/, d.warnings.join
- d.delete
+ # batch predictions
+
+ def test_create_without_features_smiles_and_inchi
+ ["smiles", "inchi"].each do |type|
+ d = Dataset.from_csv_file File.join(DATA_DIR,"batch_prediction_#{type}_small.csv"), true
+ assert_equal Dataset, d.class
+ refute_nil d.id
+ dataset = Dataset.find d.id
+ assert_equal 3, d.compounds.size
+ d.delete
+ end
end
- def test_multicolumn_csv
+ # dataset operations
+
+ def test_folds
+ dataset = Dataset.from_csv_file File.join(DATA_DIR,"loael.csv")
+ dataset.folds(10).each do |fold|
+ fold.each do |d|
+ assert_operator d.compounds.size, :>=, d.compounds.uniq.size
+ end
+ assert_operator fold[0].compounds.size, :>=, fold[1].compounds.size
+ assert_equal dataset.substances.size, fold.first.substances.size + fold.last.substances.size
+ assert_empty (fold.first.substances & fold.last.substances)
+ end
+ end
+
+ # serialisation
+
+ def test_to_csv
d = Dataset.from_csv_file "#{DATA_DIR}/multicolumn.csv"
refute_nil d.warnings
assert d.warnings.grep(/Duplicate compound/)
assert d.warnings.grep(/3, 5/)
assert_equal 6, d.features.size
- assert_equal 7, d.compounds.size
+ assert_equal 5, d.compounds.uniq.size
assert_equal 5, d.compounds.collect{|c| c.inchi}.uniq.size
- assert_equal [["1", "1", "true", "true", "test", 1.1], ["1", "2", "false", "7.5", "test", 0.24], ["1", "3", "true", "5", "test", 3578.239], ["0", "4", "false", "false", "test", -2.35], ["1", "2", "true", "4", "test_2", 1], ["1", "2", "false", "false", "test", -1.5], ["1", nil, "false", nil, nil, 1.0]], d.data_entries
- assert_equal "c1ccc[nH]1,1,,false,,,1.0", d.to_csv.split("\n")[7]
csv = CSV.parse(d.to_csv)
original_csv = CSV.read("#{DATA_DIR}/multicolumn.csv")
csv.shift
original_csv.shift
- csv.each_with_index do |row,i|
- compound = Compound.from_smiles row.shift
- original_compound = Compound.from_smiles original_csv[i].shift.strip
- assert_equal original_compound.inchi, compound.inchi
- row.each_with_index do |v,j|
+ original = {}
+ original_csv.each do |row|
+ c = Compound.from_smiles row.shift.strip
+ original[c.inchi] = row.collect{|v| v.strip}
+ end
+ serialized = {}
+ csv.each do |row|
+ c = Compound.from_smiles row.shift
+ serialized[c.inchi] = row
+ end
+ #puts serialized.to_yaml
+ original.each do |inchi,row|
+ row.each_with_index do |v,i|
if v.numeric?
- assert_equal original_csv[i][j].strip.to_f, row[j].to_f
+ assert_equal v.to_f, serialized[inchi][i].to_f
else
- assert_equal original_csv[i][j].strip, row[j].to_s
+ assert_equal v, serialized[inchi][i]
end
end
+
end
d.delete
end
- def test_from_csv
- d = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
- assert_equal Dataset, d.class
- assert_equal 1, d.features.size
- assert_equal 85, d.compounds.size
- assert_equal 85, d.data_entries.size
- csv = CSV.read("#{DATA_DIR}/hamster_carcinogenicity.csv")
- csv.shift
- assert_equal csv.collect{|r| r[1]}, d.data_entries.flatten
- d.delete
- #assert_equal false, URI.accessible?(d.uri)
+ # special cases/details
+
+ def test_dataset_accessors
+ d = Dataset.from_csv_file "#{DATA_DIR}/multicolumn.csv"
+ # create empty dataset
+ new_dataset = Dataset.find d.id
+ # get metadata
+ assert_match "multicolumn.csv", new_dataset.source
+ assert_equal "multicolumn", new_dataset.name
+ # get features
+ assert_equal 6, new_dataset.features.size
+ assert_equal 5, new_dataset.compounds.uniq.size
+ c = new_dataset.compounds.last
+ f = new_dataset.features.first
+ assert_equal ["1"], new_dataset.values(c,f)
+ f = new_dataset.features.last.id.to_s
+ assert_equal [1.0], new_dataset.values(c,f)
+ f = new_dataset.features[2]
+ assert_equal ["false"], new_dataset.values(c,f)
+ d.delete
+ end
+
+ def test_create_from_file_with_wrong_smiles_compound_entries
+ d = Dataset.from_csv_file File.join(DATA_DIR,"wrong_dataset.csv")
+ refute_nil d.warnings
+ assert_match /2|3|4|5|6|7|8/, d.warnings.join
+ d.delete
end
def test_from_csv_classification
@@ -158,9 +202,9 @@ class DatasetTest < MiniTest::Test
d = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.mini.bool_#{mode}.csv"
csv = CSV.read("#{DATA_DIR}/hamster_carcinogenicity.mini.bool_#{mode}.csv")
csv.shift
- entries = d.data_entries.flatten
- csv.each_with_index do |r, i|
- assert_equal r[1].to_s, entries[i]
+ csv.each do |row|
+ c = Compound.from_smiles row.shift
+ assert_equal row, d.values(c,d.features.first)
end
d.delete
end
@@ -169,7 +213,7 @@ class DatasetTest < MiniTest::Test
def test_from_csv2
File.open("#{DATA_DIR}/temp_test.csv", "w+") { |file| file.write("SMILES,Hamster\nCC=O,true\n ,true\nO=C(N),true") }
dataset = Dataset.from_csv_file "#{DATA_DIR}/temp_test.csv"
- assert_equal "Cannot parse SMILES compound '' at position 3, all entries are ignored.", dataset.warnings.join
+ assert_equal "Cannot parse SMILES compound '' at line 3 of /home/ist/lazar/test/data/temp_test.csv, all entries are ignored.", dataset.warnings.join
File.delete "#{DATA_DIR}/temp_test.csv"
dataset.features.each{|f| feature = Feature.find f.id; feature.delete}
dataset.delete
@@ -187,32 +231,50 @@ class DatasetTest < MiniTest::Test
datasets.each{|d| d.delete}
end
- def test_create_from_file
- d = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.mini.csv")
- assert_equal Dataset, d.class
- refute_nil d.warnings
- assert_match /row 13/, d.warnings.join
- assert_match "EPAFHM.mini.csv", d.source
- assert_equal 1, d.features.size
- feature = d.features.first
- assert_kind_of NumericBioAssay, feature
- assert_equal 0.0113, d.data_entries[0][0]
- assert_equal 0.00323, d.data_entries[5][0]
- d2 = Dataset.find d.id
- assert_equal 0.0113, d2.data_entries[0][0]
- assert_equal 0.00323, d2.data_entries[5][0]
+ def test_simultanous_upload
+ threads = []
+ 3.times do |t|
+ threads << Thread.new(t) do |up|
+ d = OpenTox::Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
+ assert_equal OpenTox::Dataset, d.class
+ assert_equal 1, d.features.size
+ assert_equal 85, d.compounds.size
+ csv = CSV.read("#{DATA_DIR}/hamster_carcinogenicity.csv")
+ csv.shift
+ csv.each do |row|
+ c = Compound.from_smiles(row.shift)
+ assert_equal row, d.values(c,d.features.first)
+ end
+ d.delete
+ end
+ end
+ threads.each {|aThread| aThread.join}
end
- def test_folds
- dataset = Dataset.from_csv_file File.join(DATA_DIR,"loael.csv")
- dataset.folds(10).each do |fold|
- fold.each do |d|
- assert_equal d.data_entries.size, d.compound_ids.size
- assert_operator d.compound_ids.size, :>=, d.compound_ids.uniq.size
- end
- assert_operator fold[0].compound_ids.uniq.size, :>=, fold[1].compound_ids.uniq.size
+ def test_upload_feature_dataset
+ skip
+ t = Time.now
+ f = File.join DATA_DIR, "rat_feature_dataset.csv"
+ d = Dataset.from_csv_file f
+ assert_equal 458, d.features.size
+ d.save
+ #p "Upload: #{Time.now-t}"
+ d2 = Dataset.find d.id
+ t = Time.now
+ assert_equal d.features.size, d2.features.size
+ csv = CSV.read f
+ csv.shift # remove header
+ assert_empty d2.warnings
+ assert_equal csv.size, d2.compounds.size
+ assert_equal csv.first.size-1, d2.features.size
+ d2.compounds.each_with_index do |compound,i|
+ row = csv[i]
+ row.shift # remove compound
+ assert_equal row, d2.data_entries[i]
end
- #puts dataset.folds 10
+ #p "Dowload: #{Time.now-t}"
+ d2.delete
+ assert_nil Dataset.find d.id
end
end
diff --git a/test/descriptor.rb b/test/descriptor.rb
index d7d1385..563cdce 100644
--- a/test/descriptor.rb
+++ b/test/descriptor.rb
@@ -4,15 +4,17 @@ class DescriptorTest < MiniTest::Test
def test_list
# check available descriptors
- assert_equal 355,PhysChem.descriptors.size,"incorrect number of physchem descriptors"
assert_equal 15,PhysChem.openbabel_descriptors.size,"incorrect number of Openbabel descriptors"
- assert_equal 295,PhysChem.cdk_descriptors.size,"incorrect number of Cdk descriptors"
assert_equal 45,PhysChem.joelib_descriptors.size,"incorrect number of Joelib descriptors"
+ assert_equal 286,PhysChem.cdk_descriptors.size,"incorrect number of Cdk descriptors"
+ assert_equal 346,PhysChem.descriptors.size,"incorrect number of physchem descriptors"
end
def test_smarts
c = OpenTox::Compound.from_smiles "N=C=C1CCC(=F=FO)C1"
- File.open("tmp.png","w+"){|f| f.puts c.png}
+ File.open("/tmp/tmp.png","w+"){|f| f.puts c.png}
+ assert_match /^PNG/,`file -b /tmp/tmp.png`
+ File.delete "/tmp/tmp.png"
s = Smarts.find_or_create_by(:smarts => "F=F")
result = c.smarts_match [s]
assert_equal [1], result
@@ -26,43 +28,50 @@ class DescriptorTest < MiniTest::Test
def test_compound_openbabel_single
c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
- result = c.physchem [PhysChem.find_or_create_by(:name => "Openbabel.logP")]
- assert_equal 1.12518, result.first.last.round(5)
+ feature = PhysChem.find_or_create_by(:name => "Openbabel.logP")
+ result = c.calculate_properties([feature])
+ assert_equal 1.12518, result.first.round(5)
+ assert_equal 1.12518, c.properties[feature.id.to_s].round(5)
end
def test_compound_cdk_single
c = OpenTox::Compound.from_smiles "c1ccccc1"
- result = c.physchem [PhysChem.find_or_create_by(:name => "Cdk.AtomCount.nAtom")]
- assert_equal 12, result.first.last
+ feature = PhysChem.find_or_create_by(:name => "Cdk.AtomCount.nAtom")
+ result = c.calculate_properties([feature])
+ assert_equal 12, result.first
c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
- result = c.physchem [PhysChem.find_or_create_by(:name => "Cdk.AtomCount.nAtom")]
- assert_equal 17, result.first.last
+ feature = PhysChem.find_or_create_by(:name => "Cdk.AtomCount.nAtom")
+ result = c.calculate_properties([feature])
+ assert_equal 17, result.first
c_types = {"Cdk.CarbonTypes.C1SP1"=>1, "Cdk.CarbonTypes.C2SP1"=>0, "Cdk.CarbonTypes.C1SP2"=>0, "Cdk.CarbonTypes.C2SP2"=>1, "Cdk.CarbonTypes.C3SP2"=>0, "Cdk.CarbonTypes.C1SP3"=>2, "Cdk.CarbonTypes.C2SP3"=>1, "Cdk.CarbonTypes.C3SP3"=>1, "Cdk.CarbonTypes.C4SP3"=>0}
physchem_features = c_types.collect{|t,nr| PhysChem.find_or_create_by(:name => t)}
- result = c.physchem physchem_features
- assert_equal [1, 0, 0, 1, 0, 2, 1, 1, 0], result.values
+ result = c.calculate_properties physchem_features
+ assert_equal [1, 0, 0, 1, 0, 2, 1, 1, 0], result
end
def test_compound_joelib_single
c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
- result = c.physchem [PhysChem.find_or_create_by(:name => "Joelib.LogP")]
- assert_equal 2.65908, result.first.last
+ result = c.calculate_properties [PhysChem.find_or_create_by(:name => "Joelib.LogP")]
+ assert_equal 2.65908, result.first
end
def test_compound_all
c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
- result = c.physchem PhysChem.descriptors
amr = PhysChem.find_or_create_by(:name => "Cdk.ALOGP.AMR", :library => "Cdk")
sbonds = PhysChem.find_by(:name => "Openbabel.sbonds")
- assert_equal 30.8723, result[amr.id.to_s]
- assert_equal 5, result[sbonds.id.to_s]
+ result = c.calculate_properties([amr,sbonds])
+ assert_equal 30.8723, result[0]
+ assert_equal 5, result[1]
end
def test_compound_descriptor_parameters
+ PhysChem.descriptors
c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
- result = c.physchem [ "Openbabel.logP", "Cdk.AtomCount.nAtom", "Joelib.LogP" ].collect{|d| PhysChem.find_or_create_by(:name => d)}
+ result = c.calculate_properties [ "Openbabel.logP", "Cdk.AtomCount.nAtom", "Joelib.LogP" ].collect{|d| PhysChem.find_or_create_by(:name => d)}
assert_equal 3, result.size
- assert_equal [1.12518, 17.0, 2.65908], result.values.collect{|v| v.round 5}
+ assert_equal 1.12518, result[0].round(5)
+ assert_equal 17.0, result[1].round(5)
+ assert_equal 2.65908, result[2].round(5)
end
end
diff --git a/test/error.rb b/test/error.rb
index 16a7077..eeac735 100644
--- a/test/error.rb
+++ b/test/error.rb
@@ -8,8 +8,8 @@ class ErrorTest < MiniTest::Test
end
def test_error_methods
- assert_raises OpenTox::ResourceNotFoundError do
- resource_not_found_error "This is a test"
+ assert_raises OpenTox::NotFoundError do
+ not_found_error "This is a test"
end
end
diff --git a/test/experiment.rb b/test/experiment.rb
index 528112d..418f7fe 100644
--- a/test/experiment.rb
+++ b/test/experiment.rb
@@ -5,7 +5,7 @@ class ExperimentTest < MiniTest::Test
def test_regression_experiment
skip
datasets = [
- "EPAFHM.medi.csv",
+ "EPAFHM.medi_log10.csv",
#"EPAFHM.csv",
#"FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv",
"LOAEL_mmol_corrected_smiles.csv"
@@ -68,7 +68,7 @@ class ExperimentTest < MiniTest::Test
skip
#=begin
datasets = [
- "EPAFHM.medi.csv",
+ "EPAFHM.medi_log10.csv",
#"LOAEL_mmol_corrected_smiles.csv"
]
min_sims = [0.3,0.7]
@@ -118,7 +118,7 @@ class ExperimentTest < MiniTest::Test
def test_mpd_fingerprints
skip
datasets = [
- "EPAFHM.medi.csv",
+ "EPAFHM.medi_log10.csv",
]
types = ["FP2","MP2D"]
experiment = Experiment.create(
@@ -147,7 +147,7 @@ class ExperimentTest < MiniTest::Test
def test_multiple_datasets
skip
datasets = [
- "EPAFHM.medi.csv",
+ "EPAFHM.medi_log10.csv",
"LOAEL_mmol_corrected_smiles.csv"
]
min_sims = [0.3]
diff --git a/test/feature.rb b/test/feature.rb
index c224e41..533ac0f 100644
--- a/test/feature.rb
+++ b/test/feature.rb
@@ -32,10 +32,9 @@ class FeatureTest < MiniTest::Test
def test_duplicated_features
metadata = {
:name => "feature duplication test",
- :nominal => true,
}
- feature = NumericBioAssay.find_or_create_by metadata
- dup_feature = NumericBioAssay.find_or_create_by metadata
+ feature = NumericFeature.find_or_create_by metadata
+ dup_feature = NumericFeature.find_or_create_by metadata
assert_kind_of Feature, feature
assert !feature.id.nil?, "No Feature ID in #{feature.inspect}"
assert !feature.id.nil?, "No Feature ID in #{dup_feature.inspect}"
diff --git a/test/gridfs.rb b/test/gridfs.rb
new file mode 100644
index 0000000..5bd5b8e
--- /dev/null
+++ b/test/gridfs.rb
@@ -0,0 +1,10 @@
+require_relative "setup.rb"
+
+class GridFSTest < MiniTest::Test
+
+ def test_gridfs
+ file = Mongo::Grid::File.new("TEST", :filename => "test.txt",:content_type => "text/plain")
+ id = $gridfs.insert_one file
+ refute_nil id
+ end
+end
diff --git a/test/lazar-long.rb b/test/lazar-long.rb
deleted file mode 100644
index 525b96e..0000000
--- a/test/lazar-long.rb
+++ /dev/null
@@ -1,92 +0,0 @@
-require_relative "setup.rb"
-
-class LazarExtendedTest < MiniTest::Test
-
- def test_lazar_bbrc_ham_minfreq
- skip
- dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"hamster_carcinogenicity.csv")
- model = Model::LazarFminerClassification.create(dataset, :min_frequency => 5)
- feature_dataset = Dataset.find model.neighbor_algorithm_parameters[:feature_dataset_id]
- assert_equal dataset.compounds.size, feature_dataset.compounds.size
- assert_equal model.feature_calculation_parameters, {"min_frequency"=>5}
- #TODO check frequencies, features and confidence
- #assert_equal 41, feature_dataset.features.size
- #assert_equal 'N-C=N', feature_dataset.features.first.smarts
- compound = OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H")
- prediction = model.predict compound
- assert_equal "false", prediction[:value]
- #assert_equal 0.12380952380952381, prediction[:confidence]
- dataset.delete
- model.delete
- feature_dataset.delete
- end
-
- def test_lazar_bbrc_large_ds
- skip
- dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"multi_cell_call_no_dup.csv")
- model = Model::LazarFminerClassification.create dataset
- feature_dataset = Dataset.find model.neighbor_algorithm_parameters[:feature_dataset_id]
- model.save
- p model.id
- assert_equal dataset.compounds.size, feature_dataset.compounds.size
- #assert_equal 52, feature_dataset.features.size
- #assert_equal '[#17&A]-[#6&A]', feature_dataset.features.first.name
- compound = OpenTox::Compound.from_inchi("InChI=1S/C10H9NO2S/c1-8-2-4-9(5-3-8)13-6-10(12)11-7-14/h2-5H,6H2,1H3")
- prediction = model.predict compound
- assert_equal "1", prediction[:value]
- #p prediction
- #prediction = prediction_dataset.data_entries.first
- #assert_in_delta 0.025, prediction[:confidence], 0.001
- #assert_equal 0.025885845574483608, prediction[:confidence]
- # with compound change in training_dataset see:
- # https://github.com/opentox/opentox-test/commit/0e78c9c59d087adbd4cc58bab60fb29cbe0c1da0
- #assert_equal 0.02422364949075546, prediction[:confidence]
- dataset.delete
- model.delete
- feature_dataset.delete
- end
-
- def test_lazar_fminer_kazius
- skip
- t = Time.now
- dataset = Dataset.from_csv_file File.join(DATA_DIR,"kazius.csv")
- p "Dataset upload: #{Time.now-t}"
- t = Time.now
- model = Model::LazarFminerClassification.create(dataset, :min_frequency => 100)
- p "Feature mining: #{Time.now-t}"
- t = Time.now
- feature_dataset = Dataset.find model.neighbor_algorithm_parameters[:feature_dataset_id]
- assert_equal feature_dataset.compounds.size, dataset.compounds.size
- #model = Model::Lazar.find('55bcf5bf7a7838381200017e')
- #p model.id
- #prediction_times = []
- 2.times do
- compound = Compound.from_smiles("Clc1ccccc1NN")
- prediction = model.predict compound
- p prediction
- #assert_equal "1", prediction[:value]
- #assert_in_delta 0.019858401199860445, prediction[:confidence], 0.001
- end
- #dataset.delete
- #feature_dataset.delete
- end
-
- def test_lazar_kazius
- t = Time.now
- dataset = Dataset.from_csv_file File.join(DATA_DIR,"kazius.csv")
- p "Dataset upload: #{Time.now-t}"
- t = Time.now
- model = Model::LazarClassification.create(dataset)
- p "Feature mining: #{Time.now-t}"
- t = Time.now
- 2.times do
- compound = Compound.from_smiles("Clc1ccccc1NN")
- prediction = model.predict compound
- #p prediction
- assert_equal "1", prediction[:value]
- #assert_in_delta 0.019858401199860445, prediction[:confidence], 0.001
- end
- dataset.delete
- end
-
-end
diff --git a/test/lazar-physchem-short.rb b/test/lazar-physchem-short.rb
deleted file mode 100644
index d6c2159..0000000
--- a/test/lazar-physchem-short.rb
+++ /dev/null
@@ -1,31 +0,0 @@
-require_relative "setup.rb"
-
-class LazarPhyschemDescriptorTest < MiniTest::Test
- def test_epafhm
-
- skip
- @descriptors = OpenTox::Algorithm::Descriptor::OBDESCRIPTORS.keys
- refute_empty @descriptors
-
- # UPLOAD DATA
- training_dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi.csv")
- feature_dataset = Algorithm::Descriptor.physchem training_dataset, @descriptors
- scaled_feature_dataset = feature_dataset.scale
- model = Model::LazarRegression.create training_dataset
- model.neighbor_algorithm = "physchem_neighbors"
- model.neighbor_algorithm_parameters = {
- :feature_calculation_algorithm => "OpenTox::Algorithm::Descriptor.physchem",
- :descriptors => @descriptors,
- :feature_dataset_id => scaled_feature_dataset.id,
- :min_sim => 0.3
- }
- model.save
- compound = Compound.from_smiles "CC(C)(C)CN"
- prediction = model.predict compound
- refute_nil prediction[:value]
- refute_nil prediction[:confidence]
- prediction[:neighbors].each do |line|
- assert_operator line[1], :>, 0.3
- end
- end
-end
diff --git a/test/model-classification.rb b/test/model-classification.rb
new file mode 100644
index 0000000..1424f6a
--- /dev/null
+++ b/test/model-classification.rb
@@ -0,0 +1,106 @@
+require_relative "setup.rb"
+
+class LazarClassificationTest < MiniTest::Test
+
+ def test_classification_default
+ algorithms = {
+ :descriptors => {
+ :method => "fingerprint",
+ :type => "MP2D"
+ },
+ :similarity => {
+ :method => "Algorithm::Similarity.tanimoto",
+ :min => 0.1
+ },
+ :prediction => {
+ :method => "Algorithm::Classification.weighted_majority_vote",
+ },
+ :feature_selection => nil,
+ }
+ training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"hamster_carcinogenicity.csv")
+ model = Model::Lazar.create training_dataset: training_dataset
+ assert_kind_of Model::LazarClassification, model
+ assert_equal algorithms, model.algorithms
+ substance = training_dataset.substances[10]
+ prediction = model.predict substance
+ assert_equal "false", prediction[:value]
+ [ {
+ :compound => OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"),
+ :prediction => "false",
+ },{
+ :compound => OpenTox::Compound.from_smiles("c1ccccc1NN"),
+ :prediction => "false",
+ } ].each do |example|
+ prediction = model.predict example[:compound]
+ assert_equal example[:prediction], prediction[:value]
+ end
+
+ compound = Compound.from_smiles "CCO"
+ prediction = model.predict compound
+ assert_equal "true", prediction[:value]
+ assert_equal ["false"], prediction[:measurements]
+
+ # make a dataset prediction
+ compound_dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.mini_log10.csv")
+ prediction_dataset = model.predict compound_dataset
+ assert_equal compound_dataset.compounds, prediction_dataset.compounds
+
+ cid = prediction_dataset.compounds[7].id.to_s
+ assert_equal "Could not find similar substances with experimental data in the training dataset.", prediction_dataset.predictions[cid][:warning]
+ prediction_dataset.predictions.each do |cid,pred|
+ assert_equal "Could not find similar substances with experimental data in the training dataset.", pred[:warning] if pred[:value].nil?
+ end
+ cid = Compound.from_smiles("CCOC(=O)N").id.to_s
+ assert_match "excluded", prediction_dataset.predictions[cid][:warning]
+ # cleanup
+ [training_dataset,model,compound_dataset,prediction_dataset].each{|o| o.delete}
+ end
+
+ def test_classification_parameters
+ algorithms = {
+ :descriptors => {
+ :method => "fingerprint",
+ :type => "MACCS"
+ },
+ :similarity => {
+ :min => 0.4
+ },
+ }
+ training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"hamster_carcinogenicity.csv")
+ model = Model::Lazar.create training_dataset: training_dataset, algorithms: algorithms
+ assert_kind_of Model::LazarClassification, model
+ assert_equal "Algorithm::Classification.weighted_majority_vote", model.algorithms[:prediction][:method]
+ assert_equal "Algorithm::Similarity.tanimoto", model.algorithms[:similarity][:method]
+ assert_equal algorithms[:similarity][:min], model.algorithms[:similarity][:min]
+ substance = training_dataset.substances[10]
+ prediction = model.predict substance
+ assert_equal "false", prediction[:value]
+ assert_equal 4, prediction[:neighbors].size
+ end
+
+ def test_kazius
+ t = Time.now
+ training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"kazius.csv")
+ t = Time.now
+ model = Model::Lazar.create training_dataset: training_dataset
+ t = Time.now
+ 2.times do
+ compound = Compound.from_smiles("Clc1ccccc1NN")
+ prediction = model.predict compound
+ assert_equal "1", prediction[:value]
+ end
+ training_dataset.delete
+ end
+
+ def test_caret_classification
+ skip
+ end
+
+ def test_fingerprint_chisq_feature_selection
+ skip
+ end
+
+ def test_physchem_classification
+ skip
+ end
+end
diff --git a/test/model-nanoparticle.rb b/test/model-nanoparticle.rb
new file mode 100644
index 0000000..8dc6830
--- /dev/null
+++ b/test/model-nanoparticle.rb
@@ -0,0 +1,128 @@
+require_relative "setup.rb"
+
+class NanoparticleModelTest < MiniTest::Test
+ include OpenTox::Validation
+
+ def setup
+ @training_dataset = Dataset.where(:name => "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles").first
+ @prediction_feature = @training_dataset.features.select{|f| f["name"] == 'log2(Net cell association)'}.first
+ end
+
+ def test_nanoparticle_model
+ assert true, @prediction_feature.measured
+ model = Model::Lazar.create training_dataset: @training_dataset, prediction_feature: @prediction_feature
+ refute_empty model.dependent_variables
+ refute_empty model.descriptor_ids
+ refute_empty model.independent_variables
+ assert_equal "Algorithm::Caret.rf", model.algorithms[:prediction][:method]
+ assert_equal "Algorithm::Similarity.weighted_cosine", model.algorithms[:similarity][:method]
+ nanoparticle = @training_dataset.nanoparticles[-34]
+ assert_includes nanoparticle.dataset_ids, @training_dataset.id
+ prediction = model.predict nanoparticle
+ refute_nil prediction[:value]
+ assert_includes prediction[:prediction_interval][0]..prediction[:prediction_interval][1], prediction[:measurements].median, "This assertion assures that measured values are within the prediction interval. It may fail in 5% of the predictions."
+ prediction = model.predict @training_dataset.substances[14]
+ refute_nil prediction[:value]
+ assert_includes prediction[:prediction_interval][0]..prediction[:prediction_interval][1], prediction[:measurements].median, "This assertion assures that measured values are within the prediction interval. It may fail in 5% of the predictions."
+ model.delete
+ end
+
+ def test_nanoparticle_fingerprint_model
+ assert true, @prediction_feature.measured
+ algorithms = {
+ :descriptors => {
+ :method => "fingerprint",
+ :type => "MP2D",
+ },
+ :similarity => {
+ :method => "Algorithm::Similarity.tanimoto",
+ :min => 0.1
+ },
+ :feature_selection => nil
+ }
+ model = Model::Lazar.create training_dataset: @training_dataset, prediction_feature: @prediction_feature, algorithms: algorithms
+ refute_empty model.dependent_variables
+ refute_empty model.descriptor_ids
+ refute_empty model.independent_variables
+ assert_equal "Algorithm::Caret.rf", model.algorithms[:prediction][:method]
+ assert_equal "Algorithm::Similarity.tanimoto", model.algorithms[:similarity][:method]
+ assert_nil model.algorithms[:descriptors][:categories]
+ nanoparticle = @training_dataset.nanoparticles[-34]
+ assert_includes nanoparticle.dataset_ids, @training_dataset.id
+ prediction = model.predict nanoparticle
+ refute_nil prediction[:value]
+ assert_includes prediction[:prediction_interval][0]..prediction[:prediction_interval][1], prediction[:measurements].median, "This assertion assures that measured values are within the prediction interval. It may fail in 5% of the predictions."
+ prediction = model.predict @training_dataset.substances[14]
+ refute_nil prediction[:value]
+ assert_includes prediction[:prediction_interval][0]..prediction[:prediction_interval][1], prediction[:measurements].median, "This assertion assures that measured values are within the prediction interval. It may fail in 5% of the predictions."
+ model.delete
+ end
+
+ def test_nanoparticle_fingerprint_model_with_feature_selection
+ assert true, @prediction_feature.measured
+ algorithms = {
+ :descriptors => {
+ :method => "fingerprint",
+ :type => "MP2D",
+ },
+ :similarity => {
+ :method => "Algorithm::Similarity.tanimoto",
+ :min => 0.1
+ },
+ }
+ model = Model::Lazar.create training_dataset: @training_dataset, prediction_feature: @prediction_feature, algorithms: algorithms
+ refute_empty model.algorithms[:feature_selection]
+ refute_empty model.dependent_variables
+ refute_empty model.descriptor_ids
+ refute_empty model.independent_variables
+ assert_equal "Algorithm::Caret.rf", model.algorithms[:prediction][:method]
+ assert_equal "Algorithm::Similarity.tanimoto", model.algorithms[:similarity][:method]
+ nanoparticle = @training_dataset.nanoparticles[-34]
+ assert_includes nanoparticle.dataset_ids, @training_dataset.id
+ prediction = model.predict nanoparticle
+ refute_nil prediction[:value]
+ assert_includes prediction[:prediction_interval][0]..prediction[:prediction_interval][1], prediction[:measurements].median, "This assertion assures that measured values are within the prediction interval. It may fail in 5% of the predictions."
+ prediction = model.predict @training_dataset.substances[14]
+ refute_nil prediction[:value]
+ assert_includes prediction[:prediction_interval][0]..prediction[:prediction_interval][1], prediction[:measurements].median, "This assertion assures that measured values are within the prediction interval. It may fail in 5% of the predictions."
+ model.delete
+ end
+
+ def test_nanoparticle_calculated_properties_model
+ skip "Nanoparticle calculate_properties similarity not yet implemented"
+ assert true, @prediction_feature.measured
+ algorithms = {
+ :descriptors => {
+ :method => "calculate_properties",
+ :features => PhysChem.openbabel_descriptors,
+ },
+ :similarity => {
+ :method => "Algorithm::Similarity.weighted_cosine",
+ :min => 0.5
+ },
+ :prediction => {
+ :method => "Algorithm::Regression.weighted_average",
+ },
+ }
+ model = Model::Lazar.create training_dataset: @training_dataset, prediction_feature: @prediction_feature, algorithms: algorithms
+ refute_empty model.dependent_variables
+ refute_empty model.descriptor_ids
+ refute_empty model.independent_variables
+ assert_equal "Algorithm::Caret.rf", model.algorithms[:prediction][:method]
+ assert_equal "Algorithm::Similarity.weighted", model.algorithms[:similarity][:method]
+ nanoparticle = @training_dataset.nanoparticles[-34]
+ assert_includes nanoparticle.dataset_ids, @training_dataset.id
+ prediction = model.predict nanoparticle
+ refute_nil prediction[:value]
+ assert_includes prediction[:prediction_interval][0]..prediction[:prediction_interval][1], prediction[:measurements].median, "This assertion assures that measured values are within the prediction interval. It may fail in 5% of the predictions."
+ prediction = model.predict @training_dataset.substances[14]
+ refute_nil prediction[:value]
+ assert_includes prediction[:prediction_interval][0]..prediction[:prediction_interval][1], prediction[:measurements].median, "This assertion assures that measured values are within the prediction interval. It may fail in 5% of the predictions."
+ model.delete
+ end
+
+ def test_import_ld
+ skip # Ambit JSON-LD export defunct
+ dataset_ids = Import::Enanomapper.import_ld
+ end
+end
diff --git a/test/model-regression.rb b/test/model-regression.rb
new file mode 100644
index 0000000..86b927c
--- /dev/null
+++ b/test/model-regression.rb
@@ -0,0 +1,171 @@
+require_relative "setup.rb"
+
+class LazarRegressionTest < MiniTest::Test
+
+ def test_default_regression
+ algorithms = {
+ :descriptors => {
+ :method => "fingerprint",
+ :type => "MP2D"
+ },
+ :similarity => {
+ :method => "Algorithm::Similarity.tanimoto",
+ :min => 0.1
+ },
+ :prediction => {
+ :method => "Algorithm::Caret.pls",
+ },
+ :feature_selection => nil,
+ }
+ training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi_log10.csv")
+ model = Model::Lazar.create training_dataset: training_dataset
+ assert_kind_of Model::LazarRegression, model
+ assert_equal algorithms, model.algorithms
+ substance = training_dataset.substances[10]
+ prediction = model.predict substance
+ assert_includes prediction[:prediction_interval][0]..prediction[:prediction_interval][1], prediction[:measurements].median, "This assertion assures that measured values are within the prediction interval. It may fail in 5% of the predictions."
+ substance = Compound.from_smiles "NC(=O)OCCC"
+ prediction = model.predict substance
+ refute_nil prediction[:value]
+ refute_nil prediction[:prediction_interval]
+ refute_empty prediction[:neighbors]
+ end
+
+ def test_weighted_average
+ training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv"
+ algorithms = {
+ :similarity => {
+ :min => 0
+ },
+ :prediction => {
+ :method => "Algorithm::Regression.weighted_average",
+ },
+ }
+ model = Model::Lazar.create training_dataset: training_dataset, algorithms: algorithms
+ compound = Compound.from_smiles "CC(C)(C)CN"
+ prediction = model.predict compound
+ assert_equal -0.86, prediction[:value].round(2)
+ assert_equal model.substance_ids.size, prediction[:neighbors].size
+ end
+
+ def test_mpd_fingerprints
+ training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv"
+ algorithms = {
+ :descriptors => {
+ :method => "fingerprint",
+ :type => "MP2D"
+ },
+ }
+ model = Model::Lazar.create training_dataset: training_dataset, algorithms: algorithms
+ compound = Compound.from_smiles "CCCSCCSCC"
+ prediction = model.predict compound
+ assert_equal 4, prediction[:neighbors].size
+ assert_equal 1.37, prediction[:value].round(2)
+ end
+
+ def test_local_physchem_regression
+ training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv"
+ algorithms = {
+ :descriptors => {
+ :method => "calculate_properties",
+ :features => PhysChem.openbabel_descriptors,
+ },
+ :similarity => {
+ :method => "Algorithm::Similarity.weighted_cosine",
+ :min => 0.5
+ },
+ }
+ model = Model::Lazar.create(training_dataset:training_dataset, algorithms:algorithms)
+ compound = Compound.from_smiles "NC(=O)OCCC"
+ prediction = model.predict compound
+ refute_nil prediction[:value]
+ end
+
+ def test_local_physchem_regression_with_feature_selection
+ training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv"
+ algorithms = {
+ :descriptors => {
+ :method => "calculate_properties",
+ :features => PhysChem.openbabel_descriptors,
+ },
+ :similarity => {
+ :method => "Algorithm::Similarity.weighted_cosine",
+ :min => 0.5
+ },
+ :feature_selection => {
+ :method => "Algorithm::FeatureSelection.correlation_filter",
+ },
+ }
+ model = Model::Lazar.create(training_dataset:training_dataset, algorithms:algorithms)
+ compound = Compound.from_smiles "NC(=O)OCCC"
+ prediction = model.predict compound
+ refute_nil prediction[:value]
+ end
+
+ def test_unweighted_cosine_physchem_regression
+ algorithms = {
+ :descriptors => {
+ :method => "calculate_properties",
+ :features => PhysChem.openbabel_descriptors,
+ },
+ :similarity => {
+ :method => "Algorithm::Similarity.cosine",
+ }
+ }
+ training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.mini_log10.csv")
+ model = Model::Lazar.create training_dataset: training_dataset, algorithms: algorithms
+ assert_kind_of Model::LazarRegression, model
+ assert_equal "Algorithm::Caret.pls", model.algorithms[:prediction][:method]
+ assert_equal "Algorithm::Similarity.cosine", model.algorithms[:similarity][:method]
+ assert_equal 0.1, model.algorithms[:similarity][:min]
+ algorithms[:descriptors].delete :features
+ assert_equal algorithms[:descriptors], model.algorithms[:descriptors]
+ prediction = model.predict training_dataset.substances[10]
+ refute_nil prediction[:value]
+ end
+
+ def test_regression_with_feature_selection
+ algorithms = {
+ :feature_selection => {
+ :method => "Algorithm::FeatureSelection.correlation_filter",
+ },
+ }
+ training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.mini_log10.csv")
+ model = Model::Lazar.create training_dataset: training_dataset, algorithms: algorithms
+ assert_kind_of Model::LazarRegression, model
+ assert_equal "Algorithm::Caret.pls", model.algorithms[:prediction][:method]
+ assert_equal "Algorithm::Similarity.tanimoto", model.algorithms[:similarity][:method]
+ assert_equal 0.1, model.algorithms[:similarity][:min]
+ assert_equal algorithms[:feature_selection][:method], model.algorithms[:feature_selection][:method]
+ prediction = model.predict training_dataset.substances[10]
+ refute_nil prediction[:value]
+ end
+
+ def test_regression_parameters
+ algorithms = {
+ :descriptors => {
+ :method => "fingerprint",
+ :type => "MP2D"
+ },
+ :similarity => {
+ :method => "Algorithm::Similarity.tanimoto",
+ :min => 0.3
+ },
+ :prediction => {
+ :method => "Algorithm::Regression.weighted_average",
+ },
+ :feature_selection => nil,
+ }
+ training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi_log10.csv")
+ model = Model::Lazar.create training_dataset: training_dataset, algorithms: algorithms
+ assert_kind_of Model::LazarRegression, model
+ assert_equal "Algorithm::Regression.weighted_average", model.algorithms[:prediction][:method]
+ assert_equal "Algorithm::Similarity.tanimoto", model.algorithms[:similarity][:method]
+ assert_equal algorithms[:similarity][:min], model.algorithms[:similarity][:min]
+ assert_equal algorithms[:prediction][:parameters], model.algorithms[:prediction][:parameters]
+ substance = training_dataset.substances[10]
+ prediction = model.predict substance
+ assert_equal 0.83, prediction[:value].round(2)
+ end
+
+end
diff --git a/test/model-validation.rb b/test/model-validation.rb
new file mode 100644
index 0000000..83986d6
--- /dev/null
+++ b/test/model-validation.rb
@@ -0,0 +1,19 @@
+require_relative "setup.rb"
+
+class ValidationModelTest < MiniTest::Test
+
+ def test_validation_model
+ m = Model::Validation.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
+ [:endpoint,:species,:source].each do |p|
+ refute_empty m[p]
+ end
+ assert m.classification?
+ refute m.regression?
+ m.crossvalidations.each do |cv|
+ assert cv.accuracy > 0.74, "Crossvalidation accuracy (#{cv.accuracy}) should be larger than 0.75. This may happen due to an unfavorable training/test set split."
+ end
+ prediction = m.predict Compound.from_smiles("CCCC(NN)C")
+ assert_equal "true", prediction[:value]
+ m.delete
+ end
+end
diff --git a/test/nanomaterial-model-validation.rb b/test/nanomaterial-model-validation.rb
new file mode 100644
index 0000000..b91c389
--- /dev/null
+++ b/test/nanomaterial-model-validation.rb
@@ -0,0 +1,55 @@
+require_relative "setup.rb"
+
+class NanomaterialValidationModelTest < MiniTest::Test
+
+ def setup
+ @training_dataset = Dataset.where(:name => "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles").first
+ @prediction_feature = @training_dataset.features.select{|f| f["name"] == 'log2(Net cell association)'}.first
+ end
+
+ def test_default_nanomaterial_validation_model
+ validation_model = Model::NanoValidation.create
+ [:endpoint,:species,:source].each do |p|
+ refute_empty validation_model[p]
+ end
+ assert validation_model.regression?
+ refute validation_model.classification?
+ validation_model.crossvalidations.each do |cv|
+ refute_nil cv.r_squared
+ refute_nil cv.rmse
+ end
+ nanoparticle = @training_dataset.nanoparticles[-34]
+ assert_includes nanoparticle.dataset_ids, @training_dataset.id
+ prediction = validation_model.predict nanoparticle
+ refute_nil prediction[:value]
+ assert_includes prediction[:prediction_interval][0]..prediction[:prediction_interval][1], prediction[:measurements].median, "This assertion assures that measured values are within the prediction interval. It may fail in 5% of the predictions."
+ validation_model.delete
+ end
+
+ def test_nanomaterial_validation_model_parameters
+ algorithms = {
+ :descriptors => {
+ :method => "fingerprint",
+ :type => "MP2D",
+ },
+ :similarity => {
+ :method => "Algorithm::Similarity.tanimoto",
+ :min => 0.1
+ },
+ :prediction => { :method => "OpenTox::Algorithm::Regression.weighted_average" },
+ :feature_selection => nil
+ }
+ validation_model = Model::NanoValidation.create algorithms: algorithms
+ assert validation_model.regression?
+ refute validation_model.classification?
+ validation_model.crossvalidations.each do |cv|
+ refute_nil cv.r_squared
+ refute_nil cv.rmse
+ end
+ nanoparticle = @training_dataset.nanoparticles[-34]
+ assert_includes nanoparticle.dataset_ids, @training_dataset.id
+ prediction = validation_model.predict nanoparticle
+ refute_nil prediction[:value]
+ assert_includes prediction[:prediction_interval][0]..prediction[:prediction_interval][1], prediction[:measurements].median, "This assertion assures that measured values are within the prediction interval. It may fail in 5% of the predictions."
+ end
+end
diff --git a/test/prediction_models.rb b/test/prediction_models.rb
deleted file mode 100644
index a2e5fe2..0000000
--- a/test/prediction_models.rb
+++ /dev/null
@@ -1,20 +0,0 @@
-require_relative "setup.rb"
-
-class PredictionModelTest < MiniTest::Test
-
- def test_prediction_model
- pm = Model::Prediction.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
- [:endpoint,:species,:source].each do |p|
- refute_empty pm[p]
- end
- assert pm.classification?
- refute pm.regression?
- pm.crossvalidations.each do |cv|
- p cv
- assert cv.accuracy > 0.74, "Crossvalidation accuracy (#{cv.accuracy}) should be larger than 0.75. This may happen due to an unfavorable training/test set split."
- end
- prediction = pm.predict Compound.from_smiles("CCCC(NN)C")
- assert_equal "true", prediction[:value]
- pm.delete
- end
-end
diff --git a/test/regression.rb b/test/regression.rb
deleted file mode 100644
index ad460b5..0000000
--- a/test/regression.rb
+++ /dev/null
@@ -1,43 +0,0 @@
-require_relative "setup.rb"
-
-class LazarRegressionTest < MiniTest::Test
-
- def test_weighted_average
- training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv"
- model = Model::LazarRegression.create training_dataset, {:neighbor_algorithm_parameters => {:min_sim => 0}, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_weighted_average"}
- compound = Compound.from_smiles "CC(C)(C)CN"
- prediction = model.predict compound
- assert_equal 7.2, prediction[:value].round(1)
- assert_equal 88, prediction[:neighbors].size
- end
-
- def test_mpd_fingerprints
- training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv"
- model = Model::LazarRegression.create training_dataset
- model.neighbor_algorithm_parameters[:type] = "MP2D"
- compound = Compound.from_smiles "CCCSCCSCC"
- prediction = model.predict compound
- assert_equal 0.04, prediction[:value].round(2)
- assert_equal 3, prediction[:neighbors].size
- end
-
- def test_local_fingerprint_regression
- training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv"
- model = Model::LazarRegression.create(training_dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression")
- compound = Compound.from_smiles "NC(=O)OCCC"
- prediction = model.predict compound
- p prediction
- refute_nil prediction[:value]
- refute_nil prediction[:prediction_interval]
- refute_empty prediction[:neighbors]
- end
-
- def test_local_physchem_regression
- training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv"
- model = Model::LazarRegression.create(training_dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_physchem_regression")
- compound = Compound.from_smiles "NC(=O)OCCC"
- prediction = model.predict compound
- refute_nil prediction[:value]
- end
-
-end
diff --git a/test/setup.rb b/test/setup.rb
index be3140a..63b59fb 100644
--- a/test/setup.rb
+++ b/test/setup.rb
@@ -1,9 +1,13 @@
ENV["LAZAR_ENV"] = "development"
require 'minitest/autorun'
-#require_relative '../lib/lazar.rb'
-require 'lazar'
+require_relative '../lib/lazar.rb'
+#require 'lazar'
include OpenTox
TEST_DIR ||= File.expand_path(File.dirname(__FILE__))
DATA_DIR ||= File.join(TEST_DIR,"data")
-$mongo.database.drop
-$gridfs = $mongo.database.fs
+training_dataset = Dataset.where(:name => "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles").first
+unless training_dataset
+ Import::Enanomapper.import File.join(File.dirname(__FILE__),"data","enm")
+end
+#$mongo.database.drop
+#$gridfs = $mongo.database.fs
diff --git a/test/validation-classification.rb b/test/validation-classification.rb
new file mode 100644
index 0000000..fb4c3e7
--- /dev/null
+++ b/test/validation-classification.rb
@@ -0,0 +1,67 @@
+require_relative "setup.rb"
+
+class ValidationClassificationTest < MiniTest::Test
+ include OpenTox::Validation
+
+ # defaults
+
+ def test_default_classification_crossvalidation
+ dataset = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
+ model = Model::Lazar.create training_dataset: dataset
+ cv = ClassificationCrossValidation.create model
+ assert cv.accuracy > 0.7, "Accuracy (#{cv.accuracy}) should be larger than 0.7, this may occur due to an unfavorable training/test set split"
+ assert cv.weighted_accuracy > cv.accuracy, "Weighted accuracy (#{cv.weighted_accuracy}) should be larger than accuracy (#{cv.accuracy})."
+ File.open("/tmp/tmp.pdf","w+"){|f| f.puts cv.probability_plot(format:"pdf")}
+ p `file -b /tmp/tmp.pdf`
+ File.open("/tmp/tmp.png","w+"){|f| f.puts cv.probability_plot(format:"png")}
+ p `file -b /tmp/tmp.png`
+ end
+
+ # parameters
+
+ def test_classification_crossvalidation_parameters
+ dataset = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
+ algorithms = {
+ :similarity => { :min => 0.3, },
+ :descriptors => { :type => "FP3" }
+ }
+ model = Model::Lazar.create training_dataset: dataset, algorithms: algorithms
+ cv = ClassificationCrossValidation.create model
+ params = model.algorithms
+ params = Hash[params.map{ |k, v| [k.to_s, v] }] # convert symbols to string
+
+ cv.validations.each do |validation|
+ validation_params = validation.model.algorithms
+ refute_nil model.training_dataset_id
+ refute_nil validation.model.training_dataset_id
+ refute_equal model.training_dataset_id, validation.model.training_dataset_id
+ ["min_sim","type","prediction_feature_id"].each do |k|
+ assert_equal params[k], validation_params[k]
+ end
+ end
+ end
+
+ # LOO
+
+ def test_classification_loo_validation
+ dataset = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
+ model = Model::Lazar.create training_dataset: dataset
+ loo = ClassificationLeaveOneOut.create model
+ assert_equal 14, loo.nr_unpredicted
+ refute_empty loo.confusion_matrix
+ assert loo.accuracy > 0.77
+ assert loo.weighted_accuracy > loo.accuracy, "Weighted accuracy (#{loo.weighted_accuracy}) should be larger than accuracy (#{loo.accuracy})."
+ end
+
+ # repeated CV
+
+ def test_repeated_crossvalidation
+ dataset = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
+ model = Model::Lazar.create training_dataset: dataset
+ repeated_cv = RepeatedCrossValidation.create model
+ repeated_cv.crossvalidations.each do |cv|
+ assert_operator cv.accuracy, :>, 0.7, "model accuracy < 0.7, this may happen by chance due to an unfavorable training/test set split"
+ end
+ end
+
+end
diff --git a/test/validation-nanoparticle.rb b/test/validation-nanoparticle.rb
new file mode 100644
index 0000000..0c7d355
--- /dev/null
+++ b/test/validation-nanoparticle.rb
@@ -0,0 +1,133 @@
+require_relative "setup.rb"
+
+class NanoparticleValidationTest < MiniTest::Test
+ include OpenTox::Validation
+
+ def setup
+ @training_dataset = Dataset.where(:name => "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles").first
+ @prediction_feature = @training_dataset.features.select{|f| f["name"] == 'log2(Net cell association)'}.first
+ end
+
+ def test_validate_default_nanoparticle_model
+ model = Model::Lazar.create training_dataset: @training_dataset, prediction_feature: @prediction_feature
+ cv = CrossValidation.create model
+ p cv.id
+ #File.open("tmp.pdf","w+"){|f| f.puts cv.correlation_plot format:"pdf"}
+ refute_nil cv.r_squared
+ refute_nil cv.rmse
+ end
+
+ def test_validate_pls_pchem_model
+ algorithms = {
+ :descriptors => {
+ :method => "properties",
+ :categories => ["P-CHEM"]
+ },
+ :prediction => {:method => 'Algorithm::Caret.pls' },
+ :feature_selection => {
+ :method => "Algorithm::FeatureSelection.correlation_filter",
+ },
+ }
+ model = Model::Lazar.create prediction_feature: @prediction_feature, training_dataset: @training_dataset, algorithms: algorithms
+ assert_equal "Algorithm::Caret.pls", model.algorithms[:prediction][:method]
+ cv = CrossValidation.create model
+ p cv.id
+ #File.open("tmp2.pdf","w+"){|f| f.puts cv.correlation_plot format:"pdf"}
+ refute_nil cv.r_squared
+ refute_nil cv.rmse
+ end
+
+=begin
+ def test_validate_proteomics_pls_pchem_model
+ algorithms = {
+ :descriptors => {
+ :method => "properties",
+ :categories => ["Proteomics"]
+ },
+ :prediction => {:method => 'Algorithm::Caret.pls' },
+ :feature_selection => {
+ :method => "Algorithm::FeatureSelection.correlation_filter",
+ },
+ }
+ model = Model::Lazar.create prediction_feature: @prediction_feature, training_dataset: @training_dataset, algorithms: algorithms
+ assert_equal "Algorithm::Caret.pls", model.algorithms[:prediction][:method]
+ cv = CrossValidation.create model
+ refute_nil cv.r_squared
+ refute_nil cv.rmse
+ end
+=end
+
+ def test_validate_proteomics_pchem_default_model
+ algorithms = {
+ :descriptors => {
+ :method => "properties",
+ :categories => ["Proteomics","P-CHEM"]
+ },
+ :feature_selection => {
+ :method => "Algorithm::FeatureSelection.correlation_filter",
+ },
+ }
+ model = Model::Lazar.create prediction_feature: @prediction_feature, training_dataset: @training_dataset, algorithms: algorithms
+ cv = CrossValidation.create model
+ refute_nil cv.r_squared
+ refute_nil cv.rmse
+ end
+
+ def test_nanoparticle_fingerprint_model_without_feature_selection
+ algorithms = {
+ :descriptors => {
+ :method => "fingerprint",
+ :type => "MP2D",
+ },
+ :similarity => {
+ :method => "Algorithm::Similarity.tanimoto",
+ :min => 0.1
+ },
+ :feature_selection => nil
+ }
+ model = Model::Lazar.create prediction_feature: @prediction_feature, training_dataset: @training_dataset, algorithms: algorithms
+ cv = CrossValidation.create model
+ refute_nil cv.r_squared
+ refute_nil cv.rmse
+ end
+
+ def test_nanoparticle_fingerprint_weighted_average_model_without_feature_selection
+ algorithms = {
+ :descriptors => {
+ :method => "fingerprint",
+ :type => "MP2D",
+ },
+ :similarity => {
+ :method => "Algorithm::Similarity.tanimoto",
+ :min => 0.1
+ },
+ :prediction => { :method => "OpenTox::Algorithm::Regression.weighted_average" },
+ :feature_selection => nil
+ }
+ model = Model::Lazar.create prediction_feature: @prediction_feature, training_dataset: @training_dataset, algorithms: algorithms
+ cv = CrossValidation.create model
+ refute_nil cv.r_squared
+ refute_nil cv.rmse
+ end
+
+ def test_nanoparticle_fingerprint_model_with_feature_selection
+ algorithms = {
+ :descriptors => {
+ :method => "fingerprint",
+ :type => "MP2D",
+ },
+ :similarity => {
+ :method => "Algorithm::Similarity.tanimoto",
+ :min => 0.1
+ },
+ :feature_selection => {
+ :method => "Algorithm::FeatureSelection.correlation_filter",
+ },
+ }
+ model = Model::Lazar.create prediction_feature: @prediction_feature, training_dataset: @training_dataset, algorithms: algorithms
+ cv = CrossValidation.create model
+ refute_nil cv.r_squared
+ refute_nil cv.rmse
+ end
+
+end
diff --git a/test/validation-regression.rb b/test/validation-regression.rb
new file mode 100644
index 0000000..7630521
--- /dev/null
+++ b/test/validation-regression.rb
@@ -0,0 +1,92 @@
+require_relative "setup.rb"
+
+class ValidationRegressionTest < MiniTest::Test
+ include OpenTox::Validation
+
+ # defaults
+
+ def test_default_regression_crossvalidation
+ dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv"
+ model = Model::Lazar.create training_dataset: dataset
+ cv = RegressionCrossValidation.create model
+ assert cv.rmse < 1.5, "RMSE #{cv.rmse} should be smaller than 1.5, this may occur due to unfavorable training/test set splits"
+ assert cv.mae < 1.1, "MAE #{cv.mae} should be smaller than 1.1, this may occur due to unfavorable training/test set splits"
+ assert cv.percent_within_prediction_interval > 80, "Only #{cv.percent_within_prediction_interval.round(2)}% of measurement within prediction interval. This may occur due to unfavorable training/test set splits"
+ end
+
+ # parameters
+
+ def test_regression_crossvalidation_params
+ dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv"
+ algorithms = {
+ :prediction => { :method => "OpenTox::Algorithm::Regression.weighted_average" },
+ :descriptors => { :type => "MACCS", },
+ :similarity => {:min => 0.7}
+ }
+ model = Model::Lazar.create training_dataset: dataset, algorithms: algorithms
+ assert_equal algorithms[:descriptors][:type], model.algorithms[:descriptors][:type]
+ cv = RegressionCrossValidation.create model
+ cv.validation_ids.each do |vid|
+ model = Model::Lazar.find(Validation.find(vid).model_id)
+ assert_equal algorithms[:descriptors][:type], model.algorithms[:descriptors][:type]
+ assert_equal algorithms[:similarity][:min], model.algorithms[:similarity][:min]
+ refute_nil model.training_dataset_id
+ refute_equal dataset.id, model.training_dataset_id
+ end
+
+ refute_nil cv.rmse
+ refute_nil cv.mae
+ end
+
+ def test_physchem_regression_crossvalidation
+ training_dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi_log10.csv")
+ model = Model::Lazar.create training_dataset:training_dataset
+ cv = RegressionCrossValidation.create model
+ refute_nil cv.rmse
+ refute_nil cv.mae
+ end
+
+ # LOO
+
+ def test_regression_loo_validation
+ dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi_log10.csv")
+ model = Model::Lazar.create training_dataset: dataset
+ loo = RegressionLeaveOneOut.create model
+ assert loo.r_squared > 0.34, "R^2 (#{loo.r_squared}) should be larger than 0.034"
+ end
+
+ def test_regression_loo_validation_with_feature_selection
+ dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi_log10.csv")
+ algorithms = {
+ :descriptors => {
+ :method => "calculate_properties",
+ :features => PhysChem.openbabel_descriptors,
+ },
+ :similarity => {
+ :method => "Algorithm::Similarity.weighted_cosine",
+ :min => 0.5
+ },
+ :feature_selection => {
+ :method => "Algorithm::FeatureSelection.correlation_filter",
+ },
+ }
+ model = Model::Lazar.create training_dataset: dataset, algorithms: algorithms
+ assert_raises OpenTox::BadRequestError do
+ loo = RegressionLeaveOneOut.create model
+ end
+ end
+
+ # repeated CV
+
+ def test_repeated_crossvalidation
+ dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi_log10.csv")
+ model = Model::Lazar.create training_dataset: dataset
+ repeated_cv = RepeatedCrossValidation.create model
+ repeated_cv.crossvalidations.each do |cv|
+ #assert cv.r_squared > 0.34, "R^2 (#{cv.r_squared}) should be larger than 0.034"
+ #assert_operator cv.accuracy, :>, 0.7, "model accuracy < 0.7, this may happen by chance due to an unfavorable training/test set split"
+ end
+ File.open("tmp.png","w+"){|f| f.puts repeated_cv.correlation_plot}
+ end
+
+end
diff --git a/test/validation.rb b/test/validation.rb
deleted file mode 100644
index d8eea59..0000000
--- a/test/validation.rb
+++ /dev/null
@@ -1,108 +0,0 @@
-require_relative "setup.rb"
-
-class ValidationTest < MiniTest::Test
-
- # defaults
-
- def test_default_classification_crossvalidation
- dataset = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
- model = Model::LazarClassification.create dataset
- cv = ClassificationCrossValidation.create model
- assert cv.accuracy > 0.7, "Accuracy (#{cv.accuracy}) should be larger than 0.7"
- end
-
- def test_default_regression_crossvalidation
- dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv"
- model = Model::LazarRegression.create dataset
- cv = RegressionCrossValidation.create model
- assert cv.rmse < 1.5, "RMSE > 1.5"
- assert cv.mae < 1
- end
-
- # parameters
-
- def test_classification_crossvalidation_parameters
- dataset = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
- params = {
- :training_dataset_id => dataset.id,
- :neighbor_algorithm_parameters => {
- :min_sim => 0.3,
- :type => "FP3"
- }
- }
- model = Model::LazarClassification.create dataset, params
- model.save
- cv = ClassificationCrossValidation.create model
- params = model.neighbor_algorithm_parameters
- params.delete :training_dataset_id
- params = Hash[params.map{ |k, v| [k.to_s, v] }] # convert symbols to string
-
- cv.validations.each do |validation|
- validation_params = validation.model.neighbor_algorithm_parameters
- validation_params.delete "training_dataset_id"
- assert_equal params, validation_params
- end
- end
-
- def test_regression_crossvalidation_params
- dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv"
- params = {
- :prediction_algorithm => "OpenTox::Algorithm::Regression.local_weighted_average",
- :neighbor_algorithm => "fingerprint_neighbors",
- :neighbor_algorithm_parameters => {
- :type => "MACCS",
- :min_sim => 0.7,
- }
- }
- model = Model::LazarRegression.create dataset, params
- cv = RegressionCrossValidation.create model
- cv.validation_ids.each do |vid|
- model = Model::Lazar.find(Validation.find(vid).model_id)
- assert_equal params[:neighbor_algorithm_parameters][:type], model[:neighbor_algorithm_parameters][:type]
- assert_equal params[:neighbor_algorithm_parameters][:min_sim], model[:neighbor_algorithm_parameters][:min_sim]
- refute_equal params[:neighbor_algorithm_parameters][:training_dataset_id], model[:neighbor_algorithm_parameters][:training_dataset_id]
- end
-
- refute_nil cv.rmse
- refute_nil cv.mae
- end
-
- def test_physchem_regression_crossvalidation
-
- training_dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi.csv")
- model = Model::LazarRegression.create(training_dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_physchem_regression")
- cv = RegressionCrossValidation.create model
- refute_nil cv.rmse
- refute_nil cv.mae
- end
-
- # LOO
-
- def test_classification_loo_validation
- dataset = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
- model = Model::LazarClassification.create dataset
- loo = ClassificationLeaveOneOutValidation.create model
- assert_equal 14, loo.nr_unpredicted
- refute_empty loo.confusion_matrix
- assert loo.accuracy > 0.77
- end
-
- def test_regression_loo_validation
- dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi.csv")
- model = Model::LazarRegression.create dataset
- loo = RegressionLeaveOneOutValidation.create model
- assert loo.r_squared > 0.34
- end
-
- # repeated CV
-
- def test_repeated_crossvalidation
- dataset = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
- model = Model::LazarClassification.create dataset
- repeated_cv = RepeatedCrossValidation.create model
- repeated_cv.crossvalidations.each do |cv|
- assert_operator cv.accuracy, :>, 0.7, "model accuracy < 0.7, this may happen by chance due to an unfavorable training/test set split"
- end
- end
-
-end