initial paper layout

24 files changed, 1745 insertions, 1460 deletions

diff --git a/create_nestec_models.rb b/create_nestec_models.rb
index 4523250..d9fa299 100644
--- a/create_nestec_models.rb
+++ b/create_nestec_models.rb
@@ -1,20 +1,31 @@
 require_relative '../lazar/lib/lazar'
 include OpenTox
-$mongo.database.drop
-$gridfs = $mongo.database.fs # recreate GridFS indexes
+#$mongo.database.drop
+#$gridfs = $mongo.database.fs # recreate GridFS indexes
 #=begin
 [
-  "Rat_TD50.csv",
-  "Mouse_TD50.csv",
+  #"Rat_TD50.csv",
+  #"Mouse_TD50.csv",
+  #"LOAEL_mg_corrected_smiles_mmol.csv",
+  #"swissRat_chron_LOAEL_mmol.csv",
   "LOAEL-rat-combined.csv"
   #"LOAEL_mmol_corrected_smiles.csv",
   #"swissMouse_chron_LOAEL_mmol.csv",
   #"swissMultigen_LOAEL_mmol.csv",
   #"swissRat_chron_LOAEL_mmol.csv",
+
 ].each do |file|
   file = File.join(File.dirname(__FILE__),"regression",file)
-  Model::Prediction.from_csv_file file
+    params = {
+      :prediction_algorithm => "OpenTox::Algorithm::Regression.local_pls_regression",
+    }
+    dataset = Dataset.from_csv_file file
+    model = Model::LazarRegression.create dataset, params
+    cv = RegressionCrossValidation.create model
+    puts cv.to_yaml
+  #Model::Prediction.from_csv_file file, params
+    #model = Model::LazarRegression.create dataset, params
 end
 #=end
-`mongodump -h 127.0.0.1 -d production`
+#`mongodump -h 127.0.0.1 -d production`
 #`mongorestore --host 127.0.0.1`
diff --git a/dump/production/compounds.bson b/dump/production/compounds.bson
index c1768d4..56a53d5 100644
--- a/dump/production/compounds.bson
+++ b/dump/production/compounds.bson
diff --git a/dump/production/crossvalidations.bson b/dump/production/crossvalidations.bson
index 4f836f6..259d194 100644
--- a/dump/production/crossvalidations.bson
+++ b/dump/production/crossvalidations.bson
diff --git a/dump/production/datasets.bson b/dump/production/datasets.bson
index 1a6cd5d..7ffebd2 100644
--- a/dump/production/datasets.bson
+++ b/dump/production/datasets.bson
diff --git a/dump/production/features.bson b/dump/production/features.bson
index d121c25..5315f87 100644
--- a/dump/production/features.bson
+++ b/dump/production/features.bson
diff --git a/dump/production/models.bson b/dump/production/models.bson
index e8eacc2..072bff5 100644
--- a/dump/production/models.bson
+++ b/dump/production/models.bson
diff --git a/dump/production/open_tox_model_predictions.bson b/dump/production/open_tox_model_predictions.bson
index e2e5b66..44b47ce 100644
--- a/dump/production/open_tox_model_predictions.bson
+++ b/dump/production/open_tox_model_predictions.bson
diff --git a/dump/production/repeatedcrossvalidations.bson b/dump/production/repeatedcrossvalidations.bson
index 5c0b55a..0d1478f 100644
--- a/dump/production/repeatedcrossvalidations.bson
+++ b/dump/production/repeatedcrossvalidations.bson
diff --git a/dump/production/system.indexes.bson b/dump/production/system.indexes.bson
index c1ebb8f..2146ef8 100644
--- a/dump/production/system.indexes.bson
+++ b/dump/production/system.indexes.bson
diff --git a/dump/production/validations.bson b/dump/production/validations.bson
index 1286961..13e5fc3 100644
--- a/dump/production/validations.bson
+++ b/dump/production/validations.bson
diff --git a/paper/Rakefile b/paper/Rakefile
new file mode 100644
index 0000000..1d45b9e
--- /dev/null
+++ b/paper/Rakefile
@@ -0,0 +1,12 @@
+task :default => "loael.pdf"
+
+file "loael.pdf" => ["loael.md","functional-groups.pdf", "loael-dataset-correlation.pdf"]
+  `pandoc --filter pandoc-citeproc loael.md -s -o loael.pdf`
+  pid=`pidof mupdf`.chomp
+  `kill -s SIGHUP #{pid}`
+
+file "functional-groups.pdf" => ["functional-groups-reduced4R.csv","functional-groups.R"]
+  `R CMD BATCH functional-groups.R`
+
+file "loael-dataset-correlation.pdf" => ["loael-dataset-comparison.rb"]
+  `ruby loael-dataset-comparison.rb`
diff --git a/paper/functional-groups-reduced.csv b/paper/functional-groups-reduced.csv
new file mode 100644
index 0000000..525acbf
--- /dev/null
+++ b/paper/functional-groups-reduced.csv
@@ -0,0 +1,34 @@
+Alkene,39,30

+Alkyne,5,8

+Alcohol,44,27

+Dialkylether,35,32

+Amine,66,41

+Aldehyde,3,1

+Ketone,21,25

+Enol,4,5

+Carboxylic_acid,33,38

+Lactone,11,10

+Carboxylic_acid_derivative,215,227

+Amide,38,60

+Lactam,12,18

+Amidine,3,4

+Nitrile,35,39

+Vinylogous_carbonyl_or_carboxyl_derivative,70,97

+Vinylogous_ester,113,120

+Carbonic_acid_derivatives,109,131

+Phenol,27,9

+Arylchloride,142,163

+Arylfluoride,22,41

+Heteroaromatic,147,205

+Nitro,42,31

+Sulfonic_derivative,24,29

+Sulfenic_derivative,48,34

+Phosphoric_acid_derivative,70,44

+Aromatic,402,396

+Heterocyclic,228,272

+Epoxide,11,2

+Annelated_rings,97,73

+Conjugated_double_bond,207,213

+Trifluoromethyl,44,63

+C_ONS_bond,520,484

+Salt,26,45
\ No newline at end of file
diff --git a/paper/functional-groups-reduced4R.csv b/paper/functional-groups-reduced4R.csv
new file mode 100644
index 0000000..e37c41d
--- /dev/null
+++ b/paper/functional-groups-reduced4R.csv
@@ -0,0 +1,68 @@
+Alkene, 39, Mazzatorta
+Alkene, 30, Swiss Federal Office
+Alkyne, 5, Mazzatorta
+Alkyne, 8, Swiss Federal Office
+Alcohol, 44, Mazzatorta
+Alcohol, 27, Swiss Federal Office
+Dialkylether, 35, Mazzatorta
+Dialkylether, 32, Swiss Federal Office
+Amine, 66, Mazzatorta
+Amine, 41, Swiss Federal Office
+Aldehyde, 3, Mazzatorta
+Aldehyde, 1, Swiss Federal Office
+Ketone, 21, Mazzatorta
+Ketone, 25, Swiss Federal Office
+Enol, 4, Mazzatorta
+Enol, 5, Swiss Federal Office
+Carboxylic_acid, 33, Mazzatorta
+Carboxylic_acid, 38, Swiss Federal Office
+Lactone, 11, Mazzatorta
+Lactone, 10, Swiss Federal Office
+Carboxylic_acid_derivative, 215, Mazzatorta
+Carboxylic_acid_derivative, 227, Swiss Federal Office
+Amide, 38, Mazzatorta
+Amide, 60, Swiss Federal Office
+Lactam, 12, Mazzatorta
+Lactam, 18, Swiss Federal Office
+Amidine, 3, Mazzatorta
+Amidine, 4, Swiss Federal Office
+Nitrile, 35, Mazzatorta
+Nitrile, 39, Swiss Federal Office
+Vinylogous_carbonyl_or_carboxyl_derivative, 70, Mazzatorta
+Vinylogous_carbonyl_or_carboxyl_derivative, 97, Swiss Federal Office
+Vinylogous_ester, 113, Mazzatorta
+Vinylogous_ester, 120, Swiss Federal Office
+Carbonic_acid_derivatives, 109, Mazzatorta
+Carbonic_acid_derivatives, 131, Swiss Federal Office
+Phenol, 27, Mazzatorta
+Phenol, 9, Swiss Federal Office
+Arylchloride, 142, Mazzatorta
+Arylchloride, 163, Swiss Federal Office
+Arylfluoride, 22, Mazzatorta
+Arylfluoride, 41, Swiss Federal Office
+Heteroaromatic, 147, Mazzatorta
+Heteroaromatic, 205, Swiss Federal Office
+Nitro, 42, Mazzatorta
+Nitro, 31, Swiss Federal Office
+Sulfonic_derivative, 24, Mazzatorta
+Sulfonic_derivative, 29, Swiss Federal Office
+Sulfenic_derivative, 48, Mazzatorta
+Sulfenic_derivative, 34, Swiss Federal Office
+Phosphoric_acid_derivative, 70, Mazzatorta
+Phosphoric_acid_derivative, 44, Swiss Federal Office
+Aromatic, 402, Mazzatorta
+Aromatic, 396, Swiss Federal Office
+Heterocyclic, 228, Mazzatorta
+Heterocyclic, 272, Swiss Federal Office
+Epoxide, 11, Mazzatorta
+Epoxide, 2, Swiss Federal Office
+Annelated_rings, 97, Mazzatorta
+Annelated_rings, 73, Swiss Federal Office
+Conjugated_double_bond, 207, Mazzatorta
+Conjugated_double_bond, 213, Swiss Federal Office
+Trifluoromethyl, 44, Mazzatorta
+Trifluoromethyl, 63, Swiss Federal Office
+C_ONS_bond, 520, Mazzatorta
+C_ONS_bond, 484, Swiss Federal Office
+Salt, 26, Mazzatorta
+Salt, 45, Swiss Federal Office
diff --git a/paper/functional-groups.R b/paper/functional-groups.R
new file mode 100755
index 0000000..765817a
--- /dev/null
+++ b/paper/functional-groups.R
@@ -0,0 +1,7 @@
+library("ggplot2")
+#functional_groups <- read.csv("functional-groups-reduced.csv",header=F,row.names = 1)
+functional_groups <- read.csv("functional-groups-reduced4R.csv",header=F)
+print(functional_groups)
+
+ggplot(functional_groups,aes(x=V1,y=V2,fill=V3),legendTitle="Dataset") + geom_bar(stat="identity", position=position_dodge())  + xlab("") + ylab("") + coord_flip() 
+ggsave("functional-groups.pdf")
diff --git a/paper/functional-groups4R.rb b/paper/functional-groups4R.rb
new file mode 100644
index 0000000..1bb9a55
--- /dev/null
+++ b/paper/functional-groups4R.rb
@@ -0,0 +1,9 @@
+require 'csv'
+csv = []
+CSV.foreach("functional-groups-reduced.csv") do |row|
+  csv << [row[0],row[1].to_i,"Mazzatorta"]
+  csv << [row[0],row[2].to_i,"Swiss Federal Office"]
+end
+
+#File.open("functional-groups-reduced4R.csv","w+"){|f| f.puts csv.to_csv}
+puts csv.collect{|r| r.join ", "}.join("\n")
diff --git a/paper/loael-dataset-comparison.rb b/paper/loael-dataset-comparison.rb
index c1602ad..815018d 100644
--- a/paper/loael-dataset-comparison.rb
+++ b/paper/loael-dataset-comparison.rb
@@ -57,17 +57,14 @@ R.eval "img <- img + geom_point()"
 R.eval "ggsave(file='/home/ch/opentox/lazar-nestec-data/loael-dataset-comparison-mmol_kg_day.svg', plot=img,width=12, height=8)"
 =end
 
-R.assign "old", old_median
-R.assign "new", new_median
+R.assign "Mazzatorta", old_median
+R.assign "SwissFederalOffice", new_median
+R.eval "df <- data.frame(Mazzatorta,SwissFederalOffice)"
+R.eval "ggplot(df, aes(Mazzatorta,SwissFederalOffice)) + geom_point() + geom_abline(intercept=0.0) "
+R.eval "ggsave(file='/home/ch/src/lazar-nestec-data/paper/loael-dataset-correlation.pdf')"
 =begin
-R.eval "df <- data.frame(old,new)"
-R.eval "img <- ggplot(df, aes(old,new))"
-R.eval "img <- img + geom_point()"
-#R.eval "img <- img + geom_smooth(method=lm) "
-R.eval "img <- img + geom_abline(intercept=0.0) "
-R.eval "ggsave(file='/home/ch/opentox/lazar-nestec-data/loael-dataset-correlation.svg', plot=img,width=12, height=8)"
 =end
-puts "Correlation old/new:"
-puts "\tr^2: #{R.eval("cor(old,new,use='complete')").to_f**2}"
+puts "Correlation Mazzatorta/SwissFederalOffice:"
+puts "\tr^2: #{R.eval("cor(Mazzatorta,SwissFederalOffice,use='complete')").to_f**2}"
 puts "\tRMSE: #{rmse}"
 puts "\tMAE: #{mae}"
diff --git a/paper/loael-dataset-correlation.pdf b/paper/loael-dataset-correlation.pdf
index 3e0a042..7cf219b 100644
--- a/paper/loael-dataset-correlation.pdf
+++ b/paper/loael-dataset-correlation.pdf
diff --git a/paper/loael-variability.rb b/paper/loael-variability.rb
index ae74c3f..5a8f1ca 100644
--- a/paper/loael-variability.rb
+++ b/paper/loael-variability.rb
@@ -1,4 +1,4 @@
-require_relative '../lazar/lib/lazar'
+require_relative '../../lazar/lib/lazar'
 include OpenTox
 #$mongo.database.drop
 #$gridfs = $mongo.database.fs # recreate GridFS indexes
@@ -42,7 +42,7 @@ vars = []
     #end
   #end
 end
-#p vars
+p vars
 # TODO statistical test for variances
 R.assign "vars1", vars[0]
 R.assign "vars2", vars[1]
diff --git a/paper/loael.html b/paper/loael.html
index c8c0a2d..95932e1 100644
--- a/paper/loael.html
+++ b/paper/loael.html
@@ -1,384 +1,55 @@
-<?xml version="1.0" encoding="utf-8" ?>
-<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
-<html xmlns="http://www.w3.org/1999/xhtml" xml:lang="en" lang="en">
-<head>
-<meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
-<meta name="generator" content="Docutils 0.12: http://docutils.sourceforge.net/" />
-<title></title>
-<style type="text/css">
-
-/*
-:Author: David Goodger (goodger@python.org)
-:Id: $Id: html4css1.css 7614 2013-02-21 15:55:51Z milde $
-:Copyright: This stylesheet has been placed in the public domain.
-
-Default cascading style sheet for the HTML output of Docutils.
-
-See http://docutils.sf.net/docs/howto/html-stylesheets.html for how to
-customize this style sheet.
-*/
-
-/* used to remove borders from tables and images */
-.borderless, table.borderless td, table.borderless th {
-  border: 0 }
-
-table.borderless td, table.borderless th {
-  /* Override padding for "table.docutils td" with "! important".
-     The right padding separates the table cells. */
-  padding: 0 0.5em 0 0 ! important }
-
-.first {
-  /* Override more specific margin styles with "! important". */
-  margin-top: 0 ! important }
-
-.last, .with-subtitle {
-  margin-bottom: 0 ! important }
-
-.hidden {
-  display: none }
-
-a.toc-backref {
-  text-decoration: none ;
-  color: black }
-
-blockquote.epigraph {
-  margin: 2em 5em ; }
-
-dl.docutils dd {
-  margin-bottom: 0.5em }
-
-object[type="image/svg+xml"], object[type="application/x-shockwave-flash"] {
-  overflow: hidden;
-}
-
-/* Uncomment (and remove this text!) to get bold-faced definition list terms
-dl.docutils dt {
-  font-weight: bold }
-*/
-
-div.abstract {
-  margin: 2em 5em }
-
-div.abstract p.topic-title {
-  font-weight: bold ;
-  text-align: center }
-
-div.admonition, div.attention, div.caution, div.danger, div.error,
-div.hint, div.important, div.note, div.tip, div.warning {
-  margin: 2em ;
-  border: medium outset ;
-  padding: 1em }
-
-div.admonition p.admonition-title, div.hint p.admonition-title,
-div.important p.admonition-title, div.note p.admonition-title,
-div.tip p.admonition-title {
-  font-weight: bold ;
-  font-family: sans-serif }
-
-div.attention p.admonition-title, div.caution p.admonition-title,
-div.danger p.admonition-title, div.error p.admonition-title,
-div.warning p.admonition-title, .code .error {
-  color: red ;
-  font-weight: bold ;
-  font-family: sans-serif }
-
-/* Uncomment (and remove this text!) to get reduced vertical space in
-   compound paragraphs.
-div.compound .compound-first, div.compound .compound-middle {
-  margin-bottom: 0.5em }
-
-div.compound .compound-last, div.compound .compound-middle {
-  margin-top: 0.5em }
-*/
-
-div.dedication {
-  margin: 2em 5em ;
-  text-align: center ;
-  font-style: italic }
-
-div.dedication p.topic-title {
-  font-weight: bold ;
-  font-style: normal }
-
-div.figure {
-  margin-left: 2em ;
-  margin-right: 2em }
-
-div.footer, div.header {
-  clear: both;
-  font-size: smaller }
-
-div.line-block {
-  display: block ;
-  margin-top: 1em ;
-  margin-bottom: 1em }
-
-div.line-block div.line-block {
-  margin-top: 0 ;
-  margin-bottom: 0 ;
-  margin-left: 1.5em }
-
-div.sidebar {
-  margin: 0 0 0.5em 1em ;
-  border: medium outset ;
-  padding: 1em ;
-  background-color: #ffffee ;
-  width: 40% ;
-  float: right ;
-  clear: right }
-
-div.sidebar p.rubric {
-  font-family: sans-serif ;
-  font-size: medium }
-
-div.system-messages {
-  margin: 5em }
-
-div.system-messages h1 {
-  color: red }
-
-div.system-message {
-  border: medium outset ;
-  padding: 1em }
-
-div.system-message p.system-message-title {
-  color: red ;
-  font-weight: bold }
-
-div.topic {
-  margin: 2em }
-
-h1.section-subtitle, h2.section-subtitle, h3.section-subtitle,
-h4.section-subtitle, h5.section-subtitle, h6.section-subtitle {
-  margin-top: 0.4em }
-
-h1.title {
-  text-align: center }
-
-h2.subtitle {
-  text-align: center }
-
-hr.docutils {
-  width: 75% }
-
-img.align-left, .figure.align-left, object.align-left {
-  clear: left ;
-  float: left ;
-  margin-right: 1em }
-
-img.align-right, .figure.align-right, object.align-right {
-  clear: right ;
-  float: right ;
-  margin-left: 1em }
-
-img.align-center, .figure.align-center, object.align-center {
-  display: block;
-  margin-left: auto;
-  margin-right: auto;
-}
-
-.align-left {
-  text-align: left }
-
-.align-center {
-  clear: both ;
-  text-align: center }
-
-.align-right {
-  text-align: right }
-
-/* reset inner alignment in figures */
-div.align-right {
-  text-align: inherit }
-
-/* div.align-center * { */
-/*   text-align: left } */
-
-ol.simple, ul.simple {
-  margin-bottom: 1em }
-
-ol.arabic {
-  list-style: decimal }
-
-ol.loweralpha {
-  list-style: lower-alpha }
-
-ol.upperalpha {
-  list-style: upper-alpha }
-
-ol.lowerroman {
-  list-style: lower-roman }
-
-ol.upperroman {
-  list-style: upper-roman }
-
-p.attribution {
-  text-align: right ;
-  margin-left: 50% }
-
-p.caption {
-  font-style: italic }
-
-p.credits {
-  font-style: italic ;
-  font-size: smaller }
-
-p.label {
-  white-space: nowrap }
-
-p.rubric {
-  font-weight: bold ;
-  font-size: larger ;
-  color: maroon ;
-  text-align: center }
-
-p.sidebar-title {
-  font-family: sans-serif ;
-  font-weight: bold ;
-  font-size: larger }
-
-p.sidebar-subtitle {
-  font-family: sans-serif ;
-  font-weight: bold }
-
-p.topic-title {
-  font-weight: bold }
-
-pre.address {
-  margin-bottom: 0 ;
-  margin-top: 0 ;
-  font: inherit }
-
-pre.literal-block, pre.doctest-block, pre.math, pre.code {
-  margin-left: 2em ;
-  margin-right: 2em }
-
-pre.code .ln { color: grey; } /* line numbers */
-pre.code, code { background-color: #eeeeee }
-pre.code .comment, code .comment { color: #5C6576 }
-pre.code .keyword, code .keyword { color: #3B0D06; font-weight: bold }
-pre.code .literal.string, code .literal.string { color: #0C5404 }
-pre.code .name.builtin, code .name.builtin { color: #352B84 }
-pre.code .deleted, code .deleted { background-color: #DEB0A1}
-pre.code .inserted, code .inserted { background-color: #A3D289}
-
-span.classifier {
-  font-family: sans-serif ;
-  font-style: oblique }
-
-span.classifier-delimiter {
-  font-family: sans-serif ;
-  font-weight: bold }
-
-span.interpreted {
-  font-family: sans-serif }
-
-span.option {
-  white-space: nowrap }
-
-span.pre {
-  white-space: pre }
-
-span.problematic {
-  color: red }
-
-span.section-subtitle {
-  /* font-size relative to parent (h1..h6 element) */
-  font-size: 80% }
-
-table.citation {
-  border-left: solid 1px gray;
-  margin-left: 1px }
-
-table.docinfo {
-  margin: 2em 4em }
-
-table.docutils {
-  margin-top: 0.5em ;
-  margin-bottom: 0.5em }
-
-table.footnote {
-  border-left: solid 1px black;
-  margin-left: 1px }
-
-table.docutils td, table.docutils th,
-table.docinfo td, table.docinfo th {
-  padding-left: 0.5em ;
-  padding-right: 0.5em ;
-  vertical-align: top }
-
-table.docutils th.field-name, table.docinfo th.docinfo-name {
-  font-weight: bold ;
-  text-align: left ;
-  white-space: nowrap ;
-  padding-left: 0 }
-
-/* "booktabs" style (no vertical lines) */
-table.docutils.booktabs {
-  border: 0px;
-  border-top: 2px solid;
-  border-bottom: 2px solid;
-  border-collapse: collapse;
-}
-table.docutils.booktabs * {
-  border: 0px;
-}
-table.docutils.booktabs th {
-  border-bottom: thin solid;
-  text-align: left;
-}
-
-h1 tt.docutils, h2 tt.docutils, h3 tt.docutils,
-h4 tt.docutils, h5 tt.docutils, h6 tt.docutils {
-  font-size: 100% }
-
-ul.auto-toc {
-  list-style-type: none }
-
-</style>
-</head>
-<body>
-<div class="document">
-
-
-<div class="section" id="introduction">
-<h1>Introduction</h1>
-</div>
-<div class="section" id="data">
-<h1>Data</h1>
-<div class="section" id="loael-values">
-<h2>LOAEL Values</h2>
-<div class="section" id="comparison-of-variances-in-datasets">
-<h3>Comparison of variances in datasets</h3>
+<p>================================================================================================================================ lazar read across models for lowest adverse effect levels: A comparison of experimental variability with read across predictions ================================================================================================================================</p>
+<p>Christoph Helma, David Vorgrimmler, Martin Guetlein, Denis Gebele, Elena Lo Piparo</p>
+<p>in silico toxicology gmbh, Rastatterstrasse 41, 4051 Basel, Switzerland</p>
+<h1 id="introduction">Introduction</h1>
+<p>The main objectives of this study are</p>
+<ul>
+<li>to investigate the experimental variability of LOAEL data</li>
+<li>develop predictive model for lowest observed effect levels</li>
+<li>compare the performance of model predictions with experimental variability</li>
+</ul>
+<h1 id="methods">Methods</h1>
+<h2 id="data">Data</h2>
+<h3 id="mazzatorta-dataset">Mazzatorta dataset</h3>
+<h3 id="swiss-dataset">Swiss dataset</h3>
+<h3 id="preprocessing">Preprocessing</h3>
+<p>Missing and invalid SMILES Unfortunately no identifier is complete across all compound therefore we focused on SMILES. Missing SMILES were generated from other identifiers when available.</p>
+<p>study type/ table rat_chron mouse_chron multigen missing SMILES 35 27 31 invalid SMILES 9 6 9 corrected SMILES 44 33 40 Detailed tables: https://docs.google.com/spreadsheets/d/14P8F-3iX5gr5FbN7oSeuwabUOr_xdDhhr5KwiUX6LXY/edit?usp=sharing</p>
+<h2 id="algorithms">Algorithms</h2>
+<p>For this study we are using the modular lazar (<em>la</em>zy <em>s</em>tructure <em>a</em>ctivity <em>r</em>elationships) framework (helma..) for model development and validation.</p>
+<p>lazar follows the following basic workflow: For a given chemical structure it searches in a database for similar structures (neighbors) with experimental data, builds a local (Q)SAR model with these neighbors and uses this model to predict the unknown activity of the query compound. This procedure resembles an automated version of <em>read across</em> predictions in toxicology, in machine learning terms it would be classified as a <em>k-nearest-neighbor</em> algorithm.</p>
+<p>Apart from this basic workflow lazar is completely modular and allows the researcher to use any algorithm for neighbor identification and local (Q)SAR modelling. Within this study we are using the following algorithms:</p>
+<h3 id="neighbor-identification">Neighbor identification</h3>
+<p>Similarity calculations are based on TODO fingerprints (Bender 2003) from the OpenBabel chemoinformatics library (TODO). The TODO fingerprint uses atom environments as molecular representation, which resemble basically the chemical concept of functional groups. For each atom in a molecule the atom types of connected atoms are recorded. The same procedure is repeated for connected atoms up to a given distance of chemical bonds. From this data a vector with atom type counts at a given distance from the central atom is constructed. These vectors are used to calculate chemical similarities.</p>
+<p>TODO: example???</p>
+<p>Similarities are expressed as Tanimoto index</p>
+<p>TODO: Jaquard index? TODO: formula TODO: similarity threshold</p>
+<p>Such a In machine learning</p>
+<p>The main advantage of TODO fingerprints in comparison to fingerprints with predefined substructures such as MACCs fingerprints (TODO) is that</p>
+<p>TODO; toxicological relevance</p>
+<p>Preliminary experiments have shown that predictions with TODO fingerprints are more accurate than fingerprints with predefined substructures (OpenBabel FP TODO) fingerprints, which is in agreement with findings in the literature (TOCDO cite).</p>
+<h3 id="local-qsar-models">Local (Q)SAR models</h3>
+<p>As soon as neighbors for a query compound have been identified, we can use their experimental LOAEL values to predict the activity of the untested compound. In this case we are using the weighted mean (TODO median?) of the neighbors LOAEL values, where the contribution of each neighbor is weighted by its similarity to the query compound.</p>
+<h3 id="validation">Validation</h3>
+<h2 id="results">Results</h2>
+<h3 id="dataset-comparison">Dataset comparison</h3>
+<h4 id="structural-composition">Structural composition</h4>
+<h5 id="ches-mapper-analysis">Ches-Mapper analysis</h5>
+<h5 id="distribution-of-functional-groups">Distribution of functional groups</h5>
+<h4 id="loael-values">LOAEL values</h4>
+<h5 id="intra-dataset-variability">Intra dataset variability</h5>
 <p>p-value: 0.4750771581019402</p>
-<object data="loael-variance.svg" type="image/svg+xml">
-loael-variance.svg</object>
-</div>
-<div class="section" id="comparison-of-compounds-in-both-datasets">
-<h3>Comparison of compounds in both datasets</h3>
-<object data="loael-dataset-comparison-mmol_kg_day.svg" type="image/svg+xml">
-loael-dataset-comparison-mmol_kg_day.svg</object>
-</div>
-<div class="section" id="correlation-between-datasets">
-<h3>Correlation between datasets</h3>
+<p>.. image:: loael-dataset-comparison-all-compounds.pdf</p>
+<h5 id="inter-dataset-variability">Inter dataset variability</h5>
+<p>.. image:: loael-dataset-comparison-common-compounds.pdf</p>
+<h5 id="loael-correlation-between-datasets">LOAEL correlation between datasets</h5>
 <p>using means</p>
-<object data="loael-dataset-correlation.svg" type="image/svg+xml">
-loael-dataset-correlation.svg</object>
+<p>.. image:: loael-dataset-correlation.pdf</p>
 <p>with &quot;identical&quot; values</p>
-<blockquote>
-r^2: 0.6106457754533314
-RMSE: 1.2228212261024438
-MAE: 0.801626064534318</blockquote>
-</div>
-</div>
-</div>
-<div class="section" id="models">
-<h1>Models</h1>
-</div>
-<div class="section" id="validation">
-<h1>Validation</h1>
-<p>Discussion</p>
-</div>
-</div>
-</body>
-</html>
+<p>r^2: 0.6106457754533314 RMSE: 1.2228212261024438 MAE: 0.801626064534318</p>
+<h3 id="read-across-predictions">Read across predictions</h3>
+<h2 id="discussion">Discussion</h2>
+<h3 id="chemical-similarity">Chemical similarity</h3>
+<h3 id="loael-variability">LOAEL variability</h3>
+<h3 id="predictive-performance">Predictive performance</h3>
+<h3 id="section"></h3>
diff --git a/paper/loael.md b/paper/loael.md
new file mode 100644
index 0000000..2bb2add
--- /dev/null
+++ b/paper/loael.md
@@ -0,0 +1,135 @@
+---
+title: "lazar read across models for lowest adverse effect levels: A comparison of experimental variability with read across predictions"
+author: Christoph Helma^1^, David Vorgrimmler^1^, Denis Gebele^1^, Elena Lo Piparo^2^
+E-mail: helma@in-silico.ch
+include-before: ^1^ in silico toxicology gmbh,  Basel, Switzerland\newline^2^ Chemical Food Safety Group, Nestlé Research Center, Lausanne, Switzerland
+keywords: (Q)SAR, read-across, LOAEL
+date: \today
+abstract: " "
+documentclass: achemso
+bibliography: references.bib
+bibliographystyle: achemso
+biblio-style: achemso
+---
+
+# Introduction
+
+The main objectives of this study are
+
+ - to investigate the experimental variability of LOAEL data
+ - develop predictive model for lowest observed effect levels
+ - compare the performance of model predictions with experimental variability
+
+# Methods
+
+## Data
+
+### Mazzatorta dataset
+
+### Swiss Federal Office dataset
+
+  Only rat LOAEL values were used for the current investigation, because they correspond directly to the Mazzatorta dataset.
+
+### Preprocessing
+
+  Chemical structures in both datasets are represented as SMILES strings [@doi:10.1021/ci00057a005]. Syntactically incorrect and missing SMILES were generated from other identifiers (e.g names, CAS numbers) when possible.
+  Studies with undefined (“0”) or empty LOAEL entries were removed for this study. 
+
+## Algorithms
+
+  For this study we are using the modular lazar (*la*zy *s*tructure *a*ctivity *r*elationships) framework [@Maunz2013] for model development and validation. 
+
+  lazar follows the following basic workflow: For a given chemical structure it searches in a database for similar structures (neighbors) with experimental data, builds a local (Q)SAR model with these neighbors and uses this model to predict the unknown activity of the query compound. This procedure resembles an automated version of *read across* predictions in toxicology, in machine learning terms it would be classified as a *k-nearest-neighbor* algorithm. 
+
+  Apart from this basic workflow lazar is completely modular and allows the researcher to use any algorithm for neighbor identification and local (Q)SAR modelling. Within this study we are using the following algorithms:
+
+### Neighbor identification
+
+  Similarity calculations are based on MolPrint2D fingerprints [@doi:10.1021/ci034207y] from the OpenBabel chemoinformatics library [@OBoyle2011]. 
+
+  The MolPrint2D fingerprint uses atom environments as molecular representation, which resemble basically the chemical concept of functional groups. For each atom in a molecule it represents the chemical environment with the atom types of connected atoms.
+
+  The main advantage of MolPrint2D fingerprints over fingerprints with predefined substructures (such as OpenBabel FP3, FP4 or MACCs fingerprints) is that it may capture substructures of toxicological relevance that are not included in predefined substructure lists.
+  Preliminary experiments have shown that predictions with MolPrint2D fingerprints are indeed more accurate than fingerprints with predefined substructures.
+
+  From MolPrint2D fingerprints we can construct a feature vector with all atom environments of a compound, which can be used to calculate chemical similarities.
+
+[//]: # https://openbabel.org/docs/dev/FileFormats/MolPrint2D_format.html#molprint2d-format
+
+  The chemical similarity between two compounds is expressed as the proportion between atom environments common in both structures and the total number of atom environments (Jaccard/Tanimoto index (@sim)).
+
+  (@sim) $sim = \frac{|A \cap B|}{|A \cup B|}$, $A$ atom environments of compound A, $B$ atom environments of compound B.
+
+
+### Local (Q)SAR models
+
+As soon as neighbors for a query compound have been identified, we can use their experimental LOAEL values to predict the activity of the untested compound. In this case we are using the weighted mean of the neighbors LOAEL values, where the contribution of each neighbor is weighted by its similarity to the query compound.
+
+### Validation
+
+# Results
+
+### Dataset comparison
+
+  The main objective of this section is to compare the content of both databases in terms of structural composition and LOAEL values, to estimate the experimental variability of LOAEL values and to establish a baseline for evaluating prediction performance.
+
+#### Structural composition
+
+##### Ches-Mapper analysis
+
+  CheS-Mapper (Chemical Space Mapping and Visualization in 3D, http://ches-mapper.org/, [@Gütlein2012]) can be used to analyze the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects. CheS-Mapper embeds a dataset into 3D space, such that compounds with similar feature values are close to each other. 
+  The following two screenshots visualise the comparison. The datasets are embeded into 3D Space based on structural fragments from three Smart list (OpenBabel FP3, OpenBabel FP4 and OpenBabel MACCS). 
+
+##### Distribution of functional groups
+
+  Figure 1 shows the frequency of selected functional groups in both datasets. A complete table for 138 functional groups from OpenBabel FP4 fingerprints can be found in the appendix.
+
+![Frequency of functional groups.](functional-groups.pdf)
+
+#### LOAEL values
+
+  Duplicated LOAEL values can be found in both datasets and there is a substantial overlap of compounds, with LOAEL values in both datasets.
+
+##### Intra dataset variability
+
+  The Mazzatorta dataset has 562 LOAEL values with 439 unique structures, the Swiss Federal Office dataset has 493 rat LOAEL values with 381 unique structures. Figure 2 shows the intra-dataset variability, where each vertical line represents a single compound and each dot represents an individual LOAEL value. The experimental variance of LOAEL values is similar in both datasets (p-value: 0.48).
+
+[//]: # p-value: 0.4750771581019402
+
+![Intra dataset variability: Each vertical line represents a compound, dots are individual LOAEL values.](loael-dataset-comparison-all-compounds.pdf)
+
+##### Inter dataset variability
+
+  Figure 3 shows the same situation for the combination of the Mazzatorta and Swiss Federal Office datasets. Obviously the experimental variability is larger than for individual datasets.
+
+![Inter dataset variability](loael-dataset-comparison-common-compounds.pdf)
+
+##### LOAEL correlation between datasets
+
+  Figure 4 depicts the correlation between LOAEL data from both datasets (using means for multiple measurements). Correlation analysis shows a significant correlation with r^2: 0.61, RMSE: 1.22, MAE: 0.80
+
+
+
+[//]: #   MAE: 0.801626064534318
+[//]: # with identical values
+
+![LOAEL correlation](loael-dataset-correlation.pdf)
+
+
+### Read across predictions
+
+# Discussion
+
+### Chemical similarity 
+
+### LOAEL variability
+
+### Predictive performance
+
+### 
+
+# Summary
+
+  $var1$
+
+# References
diff --git a/paper/loael.pdf b/paper/loael.pdf
index accb381..d77517d 100644
--- a/paper/loael.pdf
+++ b/paper/loael.pdf
diff --git a/paper/references.bib b/paper/references.bib
new file mode 100644
index 0000000..6b40541
--- /dev/null
+++ b/paper/references.bib
@@ -0,0 +1,85 @@
+@Article{Gütlein2012,
+AUTHOR = {Gutlein, Martin and Karwath, Andreas and Kramer, Stefan},
+TITLE = {CheS-Mapper - Chemical Space Mapping and Visualization in 3D},
+JOURNAL = {Journal of Cheminformatics},
+VOLUME = {4},
+YEAR = {2012},
+NUMBER = {1},
+PAGES = {7},
+URL = {http://www.jcheminf.com/content/4/1/7},
+DOI = {10.1186/1758-2946-4-7},
+PubMedID = {22424447},
+ISSN = {1758-2946},
+ABSTRACT = {Analyzing chemical datasets is a challenging task for scientific researchers in the field of chemoinformatics. It is important, yet difficult to understand the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects. To that respect, visualization tools can help to better comprehend the underlying correlations. Our recently developed 3D molecular viewer CheS-Mapper (Chemical Space Mapper) divides large datasets into clusters of similar compounds and consequently arranges them in 3D space, such that their spatial proximity reflects their similarity. The user can indirectly determine similarity, by selecting which features to employ in the process. The tool can use and calculate different kind of features, like structural fragments as well as quantitative chemical descriptors. These features can be highlighted within CheS-Mapper, which aids the chemist to better understand patterns and regularities and relate the observations to established scientific knowledge. As a final function, the tool can also be used to select and export specific subsets of a given dataset for further analysis.},
+}
+
+@article{doi:10.1021/ci034207y,
+author = {Andreas Bender and Hamse Y. Mussa, and and Robert C. Glen and Stephan Reiling},
+title = {Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier},
+journal = {Journal of Chemical Information and Computer Sciences},
+volume = {44},
+number = {1},
+pages = {170-178},
+year = {2004},
+doi = {10.1021/ci034207y},
+    note ={PMID: 14741025},
+
+URL = { 
+        http://dx.doi.org/10.1021/ci034207y
+    
+},
+eprint = { 
+        http://dx.doi.org/10.1021/ci034207y
+    
+}
+
+}
+
+
+@article{Maunz2013,
+  doi = {10.3389/fphar.2013.00038},
+  url = {http://dx.doi.org/10.3389/fphar.2013.00038},
+  year  = {2013},
+  publisher = {Frontiers Media {SA}},
+  volume = {4},
+  author = {Andreas Maunz and Martin G\"{u}tlein and Micha Rautenberg and David Vorgrimmler and Denis Gebele and Christoph Helma},
+  title = {lazar: a modular predictive toxicology framework},
+  journal = {Frontiers in Pharmacology}
+}
+
+
+
+
+@article{doi:10.1021/ci00057a005,
+author = {David Weininger},
+title = {SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules},
+journal = {Journal of Chemical Information and Computer Sciences},
+volume = {28},
+number = {1},
+pages = {31-36},
+year = {1988},
+doi = {10.1021/ci00057a005},
+
+URL = { 
+        http://dx.doi.org/10.1021/ci00057a005
+    
+},
+eprint = { 
+        http://dx.doi.org/10.1021/ci00057a005
+    
+}
+
+}
+
+@article{OBoyle2011,
+  doi = {10.1186/1758-2946-3-33},
+  url = {http://dx.doi.org/10.1186/1758-2946-3-33},
+  year  = {2011},
+  publisher = {Springer Science and Business Media},
+  volume = {3},
+  number = {1},
+  pages = {33},
+  author = {Noel M OBoyle and Michael Banck and Craig A James and Chris Morley and Tim Vandermeersch and Geoffrey R Hutchison},
+  title = {Open Babel: An open chemical toolbox},
+  journal = {Journal of Cheminformatics}
+}
diff --git a/paper/template.latex b/paper/template.latex
new file mode 100644
index 0000000..afa679a
--- /dev/null
+++ b/paper/template.latex
@@ -0,0 +1,256 @@
+\documentclass[$if(fontsize)$$fontsize$,$endif$$if(lang)$$babel-lang$,$endif$$if(papersize)$$papersize$paper,$endif$$for(classoption)$$classoption$$sep$,$endfor$]{$documentclass$}
+$if(fontfamily)$
+\usepackage[$for(fontfamilyoptions)$$fontfamilyoptions$$sep$,$endfor$]{$fontfamily$}
+$else$
+\usepackage{lmodern}
+$endif$
+$if(linestretch)$
+\usepackage{setspace}
+\setstretch{$linestretch$}
+$endif$
+\usepackage{amssymb,amsmath}
+\usepackage{ifxetex,ifluatex}
+\usepackage{fixltx2e} % provides \textsubscript
+\ifnum 0\ifxetex 1\fi\ifluatex 1\fi=0 % if pdftex
+  \usepackage[$if(fontenc)$$fontenc$$else$T1$endif$]{fontenc}
+  \usepackage[utf8]{inputenc}
+$if(euro)$
+  \usepackage{eurosym}
+$endif$
+\else % if luatex or xelatex
+  \ifxetex
+    \usepackage{mathspec}
+  \else
+    \usepackage{fontspec}
+  \fi
+  \defaultfontfeatures{Ligatures=TeX,Scale=MatchLowercase}
+$if(euro)$
+  \newcommand{\euro}{€}
+$endif$
+$if(mainfont)$
+    \setmainfont[$for(mainfontoptions)$$mainfontoptions$$sep$,$endfor$]{$mainfont$}
+$endif$
+$if(sansfont)$
+    \setsansfont[$for(sansfontoptions)$$sansfontoptions$$sep$,$endfor$]{$sansfont$}
+$endif$
+$if(monofont)$
+    \setmonofont[Mapping=tex-ansi$if(monofontoptions)$,$for(monofontoptions)$$monofontoptions$$sep$,$endfor$$endif$]{$monofont$}
+$endif$
+$if(mathfont)$
+    \setmathfont(Digits,Latin,Greek)[$for(mathfontoptions)$$mathfontoptions$$sep$,$endfor$]{$mathfont$}
+$endif$
+$if(CJKmainfont)$
+    \usepackage{xeCJK}
+    \setCJKmainfont[$for(CJKoptions)$$CJKoptions$$sep$,$endfor$]{$CJKmainfont$}
+$endif$
+\fi
+% use upquote if available, for straight quotes in verbatim environments
+\IfFileExists{upquote.sty}{\usepackage{upquote}}{}
+% use microtype if available
+\IfFileExists{microtype.sty}{%
+\usepackage{microtype}
+\UseMicrotypeSet[protrusion]{basicmath} % disable protrusion for tt fonts
+}{}
+$if(geometry)$
+\usepackage[$for(geometry)$$geometry$$sep$,$endfor$]{geometry}
+$endif$
+\usepackage{hyperref}
+$if(colorlinks)$
+\PassOptionsToPackage{usenames,dvipsnames}{color} % color is loaded by hyperref
+$endif$
+\hypersetup{unicode=true,
+$if(title-meta)$
+            pdftitle={$title-meta$},
+$endif$
+$if(author-meta)$
+            pdfauthor={$author-meta$},
+$endif$
+$if(keywords)$
+            pdfkeywords={$for(keywords)$$keywords$$sep$; $endfor$},
+$endif$
+$if(colorlinks)$
+            colorlinks=true,
+            linkcolor=$if(linkcolor)$$linkcolor$$else$Maroon$endif$,
+            citecolor=$if(citecolor)$$citecolor$$else$Blue$endif$,
+            urlcolor=$if(urlcolor)$$urlcolor$$else$Blue$endif$,
+$else$
+            pdfborder={0 0 0},
+$endif$
+            breaklinks=true}
+\urlstyle{same}  % don't use monospace font for urls
+$if(lang)$
+\ifnum 0\ifxetex 1\fi\ifluatex 1\fi=0 % if pdftex
+  \usepackage[shorthands=off,$for(babel-otherlangs)$$babel-otherlangs$,$endfor$main=$babel-lang$]{babel}
+$if(babel-newcommands)$
+  $babel-newcommands$
+$endif$
+\else
+  \usepackage{polyglossia}
+  \setmainlanguage[$polyglossia-lang.options$]{$polyglossia-lang.name$}
+$for(polyglossia-otherlangs)$
+  \setotherlanguage[$polyglossia-otherlangs.options$]{$polyglossia-otherlangs.name$}
+$endfor$
+\fi
+$endif$
+$if(natbib)$
+\usepackage{natbib}
+\bibliographystyle{$if(biblio-style)$$biblio-style$$else$plainnat$endif$}
+$endif$
+$if(biblatex)$
+\usepackage$if(biblio-style)$[style=$biblio-style$]$endif${biblatex}
+$if(biblatexoptions)$\ExecuteBibliographyOptions{$for(biblatexoptions)$$biblatexoptions$$sep$,$endfor$}$endif$
+$for(bibliography)$
+\addbibresource{$bibliography$}
+$endfor$
+$endif$
+$if(listings)$
+\usepackage{listings}
+$endif$
+$if(lhs)$
+\lstnewenvironment{code}{\lstset{language=Haskell,basicstyle=\small\ttfamily}}{}
+$endif$
+$if(highlighting-macros)$
+$highlighting-macros$
+$endif$
+$if(verbatim-in-note)$
+\usepackage{fancyvrb}
+\VerbatimFootnotes % allows verbatim text in footnotes
+$endif$
+$if(tables)$
+\usepackage{longtable,booktabs}
+$endif$
+$if(graphics)$
+\usepackage{graphicx,grffile}
+\makeatletter
+\def\maxwidth{\ifdim\Gin@nat@width>\linewidth\linewidth\else\Gin@nat@width\fi}
+\def\maxheight{\ifdim\Gin@nat@height>\textheight\textheight\else\Gin@nat@height\fi}
+\makeatother
+% Scale images if necessary, so that they will not overflow the page
+% margins by default, and it is still possible to overwrite the defaults
+% using explicit options in \includegraphics[width, height, ...]{}
+\setkeys{Gin}{width=\maxwidth,height=\maxheight,keepaspectratio}
+$endif$
+$if(links-as-notes)$
+% Make links footnotes instead of hotlinks:
+\renewcommand{\href}[2]{#2\footnote{\url{#1}}}
+$endif$
+$if(strikeout)$
+\usepackage[normalem]{ulem}
+% avoid problems with \sout in headers with hyperref:
+\pdfstringdefDisableCommands{\renewcommand{\sout}{}}
+$endif$
+$if(indent)$
+$else$
+\IfFileExists{parskip.sty}{%
+\usepackage{parskip}
+}{% else
+\setlength{\parindent}{0pt}
+\setlength{\parskip}{6pt plus 2pt minus 1pt}
+}
+$endif$
+\setlength{\emergencystretch}{3em}  % prevent overfull lines
+\providecommand{\tightlist}{%
+  \setlength{\itemsep}{0pt}\setlength{\parskip}{0pt}}
+$if(numbersections)$
+\setcounter{secnumdepth}{5}
+$else$
+\setcounter{secnumdepth}{0}
+$endif$
+$if(subparagraph)$
+$else$
+% Redefines (sub)paragraphs to behave more like sections
+\ifx\paragraph\undefined\else
+\let\oldparagraph\paragraph
+\renewcommand{\paragraph}[1]{\oldparagraph{#1}\mbox{}}
+\fi
+\ifx\subparagraph\undefined\else
+\let\oldsubparagraph\subparagraph
+\renewcommand{\subparagraph}[1]{\oldsubparagraph{#1}\mbox{}}
+\fi
+$endif$
+$if(dir)$
+\ifxetex
+  % load bidi as late as possible as it modifies e.g. graphicx
+  $if(latex-dir-rtl)$
+  \usepackage[RTLdocument]{bidi}
+  $else$
+  \usepackage{bidi}
+  $endif$
+\fi
+\ifnum 0\ifxetex 1\fi\ifluatex 1\fi=0 % if pdftex
+  \TeXXeTstate=1
+  \newcommand{\RL}[1]{\beginR #1\endR}
+  \newcommand{\LR}[1]{\beginL #1\endL}
+  \newenvironment{RTL}{\beginR}{\endR}
+  \newenvironment{LTR}{\beginL}{\endL}
+\fi
+$endif$
+$for(header-includes)$
+$header-includes$
+$endfor$
+
+$if(title)$
+\title{$title$$if(thanks)$\thanks{$thanks$}$endif$}
+$endif$
+$if(subtitle)$
+\providecommand{\subtitle}[1]{}
+\subtitle{$subtitle$}
+$endif$
+$if(author)$
+\author{$for(author)$$author$$sep$ \and $endfor$}
+$endif$
+\date{$date$}
+
+\begin{document}
+$if(title)$
+\maketitle
+$endif$
+$if(abstract)$
+\begin{abstract}
+$abstract$
+\end{abstract}
+$endif$
+
+$for(include-before)$
+$include-before$
+
+$endfor$
+$if(toc)$
+{
+$if(colorlinks)$
+\hypersetup{linkcolor=$if(toccolor)$$toccolor$$else$black$endif$}
+$endif$
+\setcounter{tocdepth}{$toc-depth$}
+\tableofcontents
+}
+$endif$
+$if(lot)$
+\listoftables
+$endif$
+$if(lof)$
+\listoffigures
+$endif$
+$body$
+
+$if(natbib)$
+$if(bibliography)$
+$if(biblio-title)$
+$if(book-class)$
+\renewcommand\bibname{$biblio-title$}
+$else$
+\renewcommand\refname{$biblio-title$}
+$endif$
+$endif$
+\bibliography{$for(bibliography)$$bibliography$$sep$,$endfor$}
+
+$endif$
+$endif$
+$if(biblatex)$
+\printbibliography$if(biblio-title)$[title=$biblio-title$]$endif$
+
+$endif$
+$for(include-after)$
+$include-after$
+
+$endfor$
+\end{document}
diff --git a/regression/LOAEL-rat-combined.csv b/regression/LOAEL-rat-combined.csv
index 0e575f6..ac33c7a 100644
--- a/regression/LOAEL-rat-combined.csv
+++ b/regression/LOAEL-rat-combined.csv
@@ -1,1061 +1,1061 @@
-SMILES,LOAEL_log_mmol_kg_bw_day
-C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+],2.12309380508316
-O1C(=O)C(O)=C(O)C1C(O)CO,1.76137662853832
-C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,2.95101092705237
-c(cccc1)(c1)C(C)C,2.41523206875268
-O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,2.66642980233607
-O=C(OCC)c(c(ccc1)C(=O)OCC)c1,1.69992305435084
-O=C(OC(OC(OC1C)C)C1)C,3.14412407646651
-Oc(c(ccc1)C)c1C,4.30879341594785
-Oc(ccc(c1C)C)c1,3.94081663065326
-O=C(OCC)C=C,2.60605102798022
-c(cccc1)(c1)CC,2.41532120099855
-OCCO,2.39492662325430
-c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,2.04964162538818
-O=C,2.56368333860036
-O=C(O)C=CC(=O)O,2.03090237239810
-OCC(O)CO,1.12645271808123
-O=C(OC)c(ccc(O)c1)c1,2.00617304782278
-O=C(OCCC)c(ccc(O)c1)c1,2.07966468441907
-CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,2.87687871256153
-OC(C(CCC1C)C(C)C)C1,2.42080757876423
-O=C(O)C(=C)C,2.54049719303574
-O=C(OC)c(c(O)ccc1)c1,2.62596180611118
-Oc(cccc1)c1,2.43708305310291
-O=C(OCCC)c(cc(O)c(O)c1O)c1,2.3902301635117
-OCC(O)C1C(O)=C(O)C(=O)O1,2.05436782171583
-c(cccc1)(c1)C=C,3.69543631002744
-O=Cc(occ1)c1,3.20450009536782
-NCCNc1cccc2ccccc12,3.37247609215110
-CN(C)(C)CCCl,2.64921593816204
-O=C(Nc(ccc(c1)C(=O)CCl)c1)C,2.12695072080225
-c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,4.04444942813338
-CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),4.491054148917
-O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3,2.36568501290040
-O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,3.02438986505162
-Cc1cccc(CC)c1N(C(=O)CCl)COCC,3.73201897895503
-C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+],3.32865137721601
-CCc1cccc(CC)c1N(COC)C(=O)CCl,4.25489772423536
-O=C(Nc(ccc(OCC)c1N)c1)C,2.21459876477238
-Oc(ccc(N)c1)c1,2.20160364320713
-CC(N)CC(=CC=C1)C=C1,4.43202666692597
-O(c(ccc(c1)C=CC)c1)C,2.63429468422019
-COc1ccc(N)cc1,2.41466474972438
-O=C(O)c(c(N)ccc1)c1,1.69766082403086
-Clc2cccc(c2)c1ccccc1,4.67360340221543
-O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O,3.30147753146833
-n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3,5.00327683569969
-COC(=O)NS(=O)(=O)c1ccc(N)cc1,3.10691015775373
-S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),5.94520088604013
-CNC(=O)Oc1ccccc1OC(C)C,3.62167823549204
-CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,4.07003600375764
-O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O,2.99569446127058
-c(c(cccc1)c1)(cccc2)c2,2.79016633269067
-BrC(Cl)Cl,3.10044647372987
-ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),4.46372003271591
-O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,4.11054922260167
-CC1=C(SCCO1)C(=O)Nc2ccccc2,3.89450458533419
-ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.18118555259066
-O=C(O)CCl,3.49829685836143
-ClC(=CC=C1N)C=C1,4.32760254782945
-CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,4.57623015760927
-n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl,4.15566728690676
-OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO,2.91745349144784
-S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,5.65653611167129
-CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C,4.86289269710557
-C(C1C2C(C(O)C(O1)OC8C(OC(OC7C(OC(OC6C(OC(OC5C(C(C(OC4C(C(C(OC3C(C(C(O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)C(C6O)O)CO)C(C7O)O)CO)C(C8O)O)CO)O)O,2.85087205247326
-n1c(N)nc(N)nc1NC2CC2,4.04449742637606
-COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,2.82212129862366
-O=C(O)C(Cl)(Cl)C,3.70545399970477
-Nc1cc(N)c(O)cc1,3.69597355155454
-FC(F)(Cl)Cl,2.90638355650622
-ClCCl,3.23010431252803
-O=P(OC)(OC)OC=C(Cl)Cl,4.98261676287965
-OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,4.26774140719551
-ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,6.88185159467056
-CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3,3.2998650117386
-O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,4.58922787551359
-CC1=C(C)S(=O)(=O)CCS1(=O)=O,4.32277979319225
-O=C(NC)CSP(OC)(OC)=S,5.96238343177818
-COc1ccc(N)c(OC)c1,2.74428856020296
-COP(=O)OC,3.04158586769746
-CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1,3.72891101170516
-CN(C)C(=O)C(c1ccccc1)c2ccccc2,3.90184372972497
-N(c(cccc1)c1)c(cccc2)c2,3.73709625897028
-C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,5.50194904825203
-CCOP(=S)(OCC)SCCSCC,6.43839047104826
-NC(=S)NNC(N)=S,2.20039466208170
-O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,4.58938077582749
-O=P(O)(O)CCCl,2.98375855767924
-O=C(OCC)C(O1)C1(c(cccc2)c2)C,3.07133013436744
-COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3,4.30008455052816
-CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,4.11967251914367
-c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,5.30355258529792
-S=P(OCC)(Sc1ccccc1)CC,5.192858916992
-n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC,4.19021010110931
-C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.76466896003284
-O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O,5.17048924956396
-O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2,3.70296927879496
-n(c(c(ccc1)cc2)c1O)c2,3.00650487851870
-c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,3.87095923630552
-COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2,3.81664542550781
-n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC,3.12325069281768
-CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,3.82001485148442
-CN(C)(CCC1)CC1,2.88160770091708
-O=P(SCCCC)(SCCCC)SCCCC,5.40072574498715
-COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,3.65023995836629
-S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.17945311726922
-CNC(=O)ON=C(C)SC,4.21007789203115
-COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O),6.02235818715591
-O=C1N(N)C(SC)=NN=C1C(C)(C)C,4.15490651136806
-COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,5.27964840060116
-OC(C(N)C1O)C(C)OC1(C)OC(CC(C)(C(C2O)C(O)=O)OC(O)(C2)CC(O)CC(C)(O3)C3C=C4)C=CC=CC=CC=CCC(C)OC4=O,3.99258108069112
-O=N(=O)c(ccc(c1N)C)c1,4.27918373941654
-O=N(=O)c(c(N)ccc1N)c1,3.24556564669417
-O=C(O)C(=C(N)C=C1N(=O)=O)C=C1,2.18667157840130
-O=N(=O)c(c(c(ccc1)cc2)c1)c2,3.0209838975238
-c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2,3.26105456902449
-CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C,4.83912722706429
-CNC(=O)ON=C(SC)C(=O)N(C)C,4.64199221806157
-CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,4.92021372679140
-Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl,4.42543075349016
-NC(=N)NC(=N)NCCc1ccccc1,3.44898061811695
-COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),4.20046887469431
-CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,4.38676470716829
-ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl,5.73572355899233
-O=C(OC(=O)c1cccc2)c12,2.09688233455707
-Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl,3.60469254298773
-CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,5.08683453410041
-Nc3ccc2cc1ccc(N)cc1nc2c3,3.64856042750458
-CCC(=O)Nc1ccc(Cl)c(Cl)c1,4.03758556402413
-Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,4.13636586052483
-O=C(N)c(nccn1)c1,2.19322585277166
-Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1,2.17199481319419
-CCC(O)(C)C#C,3.32910149752408
-CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC,4.56776852431159
-O=C(NS(=O)(=O)c1cccc2)c12,1.70634501494627
-c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C,3.34350563448343
-n(c(nc(n1)NCC)NCC)c1Cl,4.60564260851438
-O=[S](NC1CCCCC1)(=O)[O-].[Na+],1.74712743618051
-O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC,1.70187402783236
-O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC,1.77657920852493
-O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2,3.92604632938062
-CCNc1nc(NC(C)(C)C)nc(SC)n1,4.2065674883771
-Oc(c(cc(c1)C(C)(C)C)Cl)c1,2.93192524190336
-C(C(Cl)Cl)(Cl)Cl,3.19149572716769
-COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,3.5634357799466
-CCN(CC)C(=O)SCc1ccc(Cl)cc1,4.71227844003234
-COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,4.0293761165818
-N(C(=S)SSC(N(C)C)=S)(C)C,4.20490259955842
-c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C,2.37359490910830
-Cc1cc(N)ccc1NOS(O)(=O)=O,3.07409722667645
-C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,5.34570506657104
-O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1,4.40736115725459
-FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,3.92334642542511
-Cc1cc(C)c(N)cc1C,3.33165612180841
-CC(O)(C(O)C(O1)C)CC1(C)OC(C(C)O2)C(C(O)C2(C)OC(C(C)C(O)CC(=O)OC(CC)C3COC(C(OC)C4OC)OC(C)C4O)C(CC=O)CC(C)C(=O)C=CC(=C3)C)N(C)C,3.27607248348466
-c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O),3.59380666266014
-O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12,6.20735970305
-COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O,3.26276588262396
-CC(C(=O)O)OC1=CC(=CC=C1)Cl,3.30237197471763
-P12P3P1P23,1.92514612424786
-C(CO)O,2.19080664059838
-CCCCOCC(C)OCC(C)O,3.17218289921228
-C(CO)O,1.49183663626236
-C(CO)O,1.82907880458079
-[O-][As](=O)([O-])[O-],4.34688225631145
-[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,5.1159116373222
-N(C(=S)SSC(N(C)C)=S)(C)C,4.32029601826049
-COP(=O)(N)SC,5.19537431180606
-N(C(=S)SSC(N(C)C)=S)(C)C,4.64300653228067
-COP(=O)(NC(=O)(C))SC,3.71877648742193
-C1=CC=C(C=C1)NC(=O)NC2=CN=NS2,3.86579667362138
-CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C,5.83934493677328
-CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC,4.54957865212472
-CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,5.3072756271046
-NC(CCCC1)C1,3.22924248946341
-CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,4.00572916683684
-ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,5.91357931241363
-CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,3.29065345190954
-OC(=O)CNCP(O)(O)=O,2.22807446683025
-C1CNC(=S)N1,5.64754514108144
-O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,4.6004830749906
-C1=CC=C2C(=C1)NC(=S)S2,2.34830823871711
-CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,4.54479494223028
-c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl,5.99211484281248
-COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,3.44172416093488
-C1=CC(=CC=C1Cl)Cl,2.690201870583
-CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.63075480518045
-COP(=O)(OC)OC=C(Cl)Cl,5.01190613898164
-CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,5.84103248074378
-CNC(=O)N(C)c1nnc(s1)C(C)(C)C,3.75647357868479
-CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,3.13153975286541
-CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,4.41694364962485
-CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.54086743953507
-C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl,4.82267631193248
-O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2,4.24731476483975
-O=C(N(C)C)Nc(ccc(c1)Cl)c1,3.2011773320931
-O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12,3.47797354595327
-CCc1cccc(C)c1N(C(C)COC)C(=O)CCl,3.27691146056582
-C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,4.64549583771218
-CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,5.2845529417803
-C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.80088113268728
-COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl,3.80827186579208
-C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,7.56218566972996
-CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.19455618753918
-CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21,3.43353645191675
-ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.17413857281627
-CC(=CC(=O)NC)OP(=O)(OC)OC,5.6954106911713
-CC(C)C1(C)N=C(NC1(=O))c3nc2ccccc2cc3C(=O)(O),4.19219820184676
-CC(C)Nc1nc(Cl)nc(NC(C)C)n1,3.66220959497816
-CC(C(=O)O)(Cl)Cl,3.45627084235452
-CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.76271618915143
-O=C(NC)CSP(OC)(OC)=S,4.6613534361142
-C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl,7.70850413051807
-COC(=O)C1=CC=CC=C1C(=O)OC,1.98718344722018
-CCOP(=S)(OCC)SCSC(C)(C)C,6.76107133056166
-CCC(C)SP(=O)(OCC)SC(C)CC,6.0340541201743
-CCOP(=S)(OCC)SCSC(C)(C)C,5.1590113392337
-C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl,4.79534478918374
-O=C(O)C(C(C(=O)O)C(O1)CC2)C12,3.20919319571953
-O=C(Oc(c(OC(C1)(C)C)c1cc2)c2)NC,4.64591798599928
-Oc(c(c(c(c1)Cl)Cl)Cc(c(c(cc2Cl)Cl)Cl)c2O)c1Cl,4.9105214638308
-CC1(CON(C1=O)CC2=CC=CC=C2Cl)C,4.04722605916309
-CCC(C)N1C(=O)C(=C(NC1=O)C)Br,3.6209530011803
-CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,5.17081600643967
-CNC(=O)OC1=CC=CC(=C1)N=CN(C)C,4.24798445482129
-CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C,3.76184922452045
-CCOP(=S)(CC)SC1=CC=CC=C1,4.6925459996104
-CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O,5.19738625502110
-N1CC(C)(C)CNC1=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc3ccc(C(F)(F)F)cc3,4.99517458001903
-CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F,4.9591800647055
-CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C,4.45886884853594
-S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.57739312594126
-CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,4.38691132629296
-S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),5.14932086869605
-CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F,3.72005974473228
-O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,3.77865560759679
-CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,4.34489545637121
-O=C(ON=CC(SC)(C)C)NC,6.27935493374302
-ClC(Cl)(Cl)CC1(OC1)c2cc(Cl)cc(Cl)c2,4.02860782189294
-CCC1CCCC(C(C(=O)C2CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5CC(C(C(C5OC)OC)OC)C)C)OC6CCC(C(O6)C)N(C)C,4.48549336200642
-CC(C)(C)C(=NOC(=O)NC)CSC,4.56093515068149
-CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl,3.81685069684023
-CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C,3.12242048929166
-C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,4.47732480426449
-CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC,3.00221511481659
-CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C,3.68988952034363
-C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl,3.85273501931079
-CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl,4.47670895789257
-CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC,5.04368703263975
-CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C,4.27743796844594
-CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C,3.76093729967937
-COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl,5.03145309127161
-CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2,3.95268441956944
-CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl,4.53591743757444
-CC(C)=CC3C(C(=O)OCc2coc(Cc1ccccc1)c2)C3(C)C,3.4325717246993
-CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC,4.44776025923588
-CC1=CC(=C(C(=C1)OC(=O)NC)C)C,3.513780491163
-CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C,3.26228942932097
-CC1=C2C(=CC=C1)SC3=NN=CN23,3.78564431476757
-CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,3.55619540984755
-CCCN(CCC)C(=O)SCC,4.32294999482974
-CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC,3.82926385227003
-COP(=S)(OC)Oc1ccc(SC)c(C)c1,4.87052572632858
-COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC,3.92309028461827
-CCSC(=O)N(CC(C)C)CC(C)C,3.33720244245390
-CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1,4.42326053700057
-CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C,3.36853572230648
-CC1=CC(=CC(=C1C)C)OC(=O)NC,4.28610219788592
-CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl,5.53512353543065
-C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O,3.63845107729718
-C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,5.00270088682186
-C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],3.37340446386955
-CCCC(=NOCC)C1C(=O)CC(CC1=O)CC(C)SCC,4.29612718117234
-ClC2(Cl)C4(Cl)C1(Cl)C5(Cl)C(Cl)(Cl)C3(Cl)C1(Cl)C2(Cl)C3(Cl)C45Cl,5.89173094758972
-CCN(C1CCCCC1)C(=O)SCC,4.85603479370532
-CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl,3.260038251795
-C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F,2.70762229375841
-CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C,3.49996484386965
-C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br,4.76483992624863
-C1=NNC(=N1)N,4.52675248773797
-C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,4.16607614499238
-C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl,5.08373349418451
-FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,2.52540641675307
-CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,3.60553192639024
-C1=CC(=C(C(=C1)Cl)C#N)Cl,4.83761727241192
-C1C(O1)COC2=CC=CC=C2C3=CC=CC=C3,2.65565785542345
-CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.92199532671878
-O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,3.97297179822463
-C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl,2.50482391995124
-CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl,3.85597533208895
-CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],3.24487034075484
-C1=CC=C(C=C1)C2=CC=CC=C2O,2.23097792739447
-O=C(N(C)C)Nc(cccc1C(F)(F)F)c1,4.18977535089103
-C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl,5.36343657222619
-Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,4.7008945110302
-CC1=CC(=C(C=C1NC(=O)C)NS(=O)(=O)C(F)(F)F)C,4.05086251778066
-C(=C(I)I)(I)I,4.02664705683052
-C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F,6.8624770260417
-O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,4.57165200886706
-CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,4.09142710541740
-CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3,4.49470628000702
-CC(C)N(C(=O)CCl)c1ccccc1,3.96396832169828
-CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C,2.71813034538638
-CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,4.25443178297333
-CN1CN(C(=S)SC1)C,3.73313384224274
-ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,3.74434218472656
-ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,6.28927348401756
-CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O,4.33721159291063
-CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],4.0760849833355
-C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,3.92533540454444
-CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O,4.28689742390489
-CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,4.92723460128442
-C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,3.70167089115788
-C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],3.13990879364539
-CC1=C(C=C(C=C1C(=O)N)[N+](=O)[O-])[N+](=O)[O-],4.55660790505055
-CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F,2.81064866255668
-OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,5.17083139418745
-O=P(O)(O)CCCl,2.51051495802278
-CN(C(=O)NC1=CC=C(C=C1)Br)OC,4.31655713179121
-CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC,4.0796286862285
-CC(C)(C)C1=NN=C(S1)N2C(CN(C2=O)C)O,3.70982035175725
-S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,5.32917717728496
-COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(OC)nc(C)n2,4.50011608554638
-C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,5.37945812670042
-CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-],5.78008872366218
-COc1c(Cl)ccc(Cl)c1C(=O)(O),3.28376800169458
-CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,5.30552261110582
-C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl,5.10001384041789
-c1ccc2nc(NC(=O)OC)n(C(=O)NCCCC)c2c1,3.40217570413585
-CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],4.25309221972639
-CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O,4.13022504615292
-CCNC(=O)NC(=O)C(=NOC)C#N,3.81561566158005
-CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],3.95628893719942
-CC1=NC=C(N1CCO)[N+](=O)[O-],3.05729569283336
-O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,2.77313899543591
-CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,3.54465374823881
-CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O,4.82512253178873
-CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O,3.81454188371475
-C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,5.9922949848715
-C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,4.47176647572299
-CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C,5.13623540476555
-CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3,4.25445174537182
-CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,4.28018891498254
-CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,5.30057855955201
-C1=CC(=CC=C1C(CN)O)O,2.78725763359614
-CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O,3.74554900711723
-c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,4.20939714153443
-CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],3.77134379610358
-C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl,3.18978539843532
-CCCCC1=C(NC(=NC1=O)NCC)C,3.92280444363211
-n(c(nc(n1)NCC)NCC)c1Cl,4.58033674324961
-FC(F)(F)C(C=C1N(=O)=O)=CC(N(=O)=O)=C1N(CC)CC(C)=C,4.42587730748324
-C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3,4.11903913677133
-CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],3.94325990345253
-CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl,4.60419765136131
-CCC1=C(C(=CC=C1)CC)N(CNC(=O)C)C(=O)CCl,3.67657281690409
-NC(=N)NCCCCCCCCCCCC(OC(=O)C),3.99309483347533
-C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl,2.75857660132254
-CC(C)C(C(=O)OC(C(#N))c2cccc(Oc1ccccc1)c2)c3ccc(Cl)cc3,4.22520594870835
-CC(C)C1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C(C)C)O,4.09683471023993
-CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],3.92606530797808
-CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl,3.74923930876524
-CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,4.3407141033807
-CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC,3.06493353581742
-CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2,3.84966174557959
-CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,4.87646988000983
-Clc1ccccc1c2nnc(c3ccccc3Cl)nn2,4.1806220183605
-CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2,4.4790525467538
-CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl,3.79491137150459
-c1(O2)c(CC2(C)C)cccc1OC(=O)N(C)SN(CCCC)CCCC,4.18246564622765
-CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F,5.10648736510651
-COC1=CC(=C(C=C1Cl)OC)Cl,3.21917344408706
-CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C,4.39966173548004
-n(c(nc(n1)NC(C)C)NCC)c1Cl,3.93587643048823
-CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O,3.8694430122441
-CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),3.8625999735624
-c1cc(OC(F)(F)F)ccc1C(O)(C(C)C)c2cncnc2,4.41176854866759
-COP(=O)(C(C(Cl)(Cl)Cl)O)OC,4.10964043198952
-C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,3.46138721019571
-CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],4.8417219607834
-CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],3.96545863474241
-CCSC(=O)N1CCCCCC1,4.10198823735002
-CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C,3.86588082257473
-ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),4.36681001970786
-COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F,3.52443042732356
-CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,4.07300621285581
-CC1=C(C=CC(=C1)Cl)OCC(=O)O,4.70031198338967
-COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC,3.81158305905272
-C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl,5.15835722073531
-[O-]Br(=O)=O,4.3215481796762
-OP(=O)OCC,2.4395258763695
-COP(N)(=O)SC,6.14961682124539
-CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,5.30586339308612
-CCOP(=S)(OCC)SCCSCC,6.8363304797203
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,5.28383935473594
-O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC,2.39277487311710
-CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,4.46746902029786
-[C@@]14([C@@H]5OCC1=CC=C[C@@H]([C@H](O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)OC)C(=CC[C@@H]6C[C@H](OC([C@@H]4C=C([C@H]5O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)C)O,5.64002822248439
-O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,3.83664755457448
-S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.38357309992515
-C(#N)Cl,2.94356799915553
-C(#N)Br,2.93862388168010
-C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,6.15165939778125
-c(cccc1)(c1)C(C)C,2.56004605053309
-CCCN(CCC)C(=O)SCC,3.87925249559703
-NC(CCCC1)C1,3.21824710516194
-ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,4.83439806636601
-CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.32972480951647
-COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,4.52109130295968
-COC(=O)C1=CC=C(C=C1)C(=O)OC,3.19130342987610
-N(C(=S)NC1)C1,5.611332968427
-O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,4.99842308366263
-c(cccc1)(c1)C=C,2.56281074475285
-COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2,3.18339945768247
-C1=CC(=CC=C1N)Cl,4.00884378520503
-FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2,4.55615777900042
-C(Cl)(Br)Br,3.86380195834146
-C=C(Cl)Cl,3.84038967397096
-C(C=CCl)Cl,4.33763486202989
-COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,3.86446577561058
-Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1,3.65950992099517
-O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2,2.82255713911138
-O=C(NCCCC1)C1,2.95677386828604
-c(cccc1)(c1)Cl,2.97219087736775
-C(Cl)(Cl)Cl,3.29877173860401
-ClCCl,3.20825373509371
-C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,6.48391158599853
-OCCO,1.79286663192634
-O=C(C=C(CC1(C)C)C)C1,2.88767656912200
-C(F)(Cl)(Cl)Cl,2.59506047452425
-CCc1cccc(CC)c1N(COC)C(=O)CCl,4.28486094761281
-c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,4.92723460128442
-n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC,3.52095051170688
-O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,4.60022325981506
-c(cccc1)(c1)CC,2.56208837510252
-O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,3.87004900844397
-Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2,5.57487232351041
-C#N,2.94040947259108
-ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F,3.96545863474241
-c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,3.77270454387038
-O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,3.88631461533234
-CN(=CC=C1C(C=C2)=CC=N2C)C=C1,4.69607191571383
-C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],4.20441460583146
-C(=C)Cl,4.68192429615426
-C1CCC(=O)CC1,2.03281793688456
-CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,4.14541137996302
-C1=CC(=O)NNC1(=O),2.35058431121584
-CCSC(=O)N1CCCCCC1,4.97151330020725
-C(C(Cl)(Cl)Cl)(O)O,3.08555504738041
-ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,7.1923634710095
-Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2,4.55834892852739
-c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2,4.46756491519242
-CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],5.055246608541
-CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O,4.21658723866328
-C[N+](C)(C)CCCl,2.97460527968547
-CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,3.62169695860399
-CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3,3.80128998933051
-N(c(cccc1)c1)c(cccc2)c2,3.83051794413252
-CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,4.34801416963502
-CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl,3.01490626247445
-C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,3.35338292576111
-C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2,3.57009941427408
-C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N,4.27216545257855
-C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl,4.17721556192143
-COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl,5.16619526358129
-CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.92782487037951
-CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C,2.95255951099906
-C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F,4.13628410350378
-CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C,4.28537828278078
-CC(C)(C)C1=C(C=CC(=C1)O)O,2.86849281697225
-CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F,3.83290371721801
-COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC,4.63438424347854
-CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2,4.54540426969100
-C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,4.24360591089568
-CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC,4.0653478352871
-C1CC1NC2=NC(=C(C(=N2)N)C#N)N,3.93679970507275
-C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,5.50950218614247
-C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,4.69361522533935
-CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,4.25789199055837
-C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,4.05027414115274
-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
-[O-][N+]2=NC(N3C=CN=C3)=NC1=CC=C(Cl)C=C12,0.00020190555530632425
-ClC(C=C(C=C1Cl)C(F)(F)F)=C1N2N=C(C(S(C(F)(F)F)=O)=C2N)C#N,0.00013496580117055152
-CC(C(O)=O)OC2=CC=C(C=C2)OC1=C(Cl)C=C(C(F)(F)F)C=N1,0.0002764719511333511
-S=P(OCC)(OCC)SCSC(C)(C)C,0.00034670385697674235
-CCSCSP(OCC)(OCC)=S,0.0006144925475253195
-CC(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(OC)=O,0.0005861906011027885
-S=P(OC)(OC)SCC(NC)=O,0.000872381733741038
-S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1,0.0007185764991867223
-O=P(OC)(OC)SCCS(CC)=O,0.0008932752807580748
-O=P(OCC)(SC(C)CC)SC(C)CC,0.0008210296720157477
-O=P(SC)(OC)N,0.0020548549325897737
-CCS(CCSP(OC)(OC)=O)(=O)=O,0.0011437981092748413
-O=P(OC)(OC)SCCSCC,0.001519854088965729
-O=P(OC)(OC)O/C(C)=C/C(OC)=O,0.0015614663384413926
-O=C1N(P(OCC)(SC(C)CC)=O)CCS1,0.001341107599716744
-CS(C(C=C2Cl)=CC=C2C(C(C(CCC1)=O)C1=O)=O)(=O)=O,0.0012166633663470796
-O=P(OCC)(OC1=CC=C(SC)C(C)=C1)NC(C)C,0.001516363034790411
-O=C(C2=CC=C(S(=O)(C)=O)C=C2[N+]([O-])=O)C1C(CCCC1=O)=O,0.001414591694222218
-O=P(SCCC)(OCC)SCCC,0.002063225311384027
-S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1,0.0018996422061897484
-S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1,0.002089606472099723
-S=P(OC)(OC)SCN1C(SC(OC)=N1)=O,0.0021168829879502555
-S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1,0.0025868754613179463
-N4(N=CN=C4)[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.0018110419025972907
-CC2(C)OC1=CC=CC(OC(NC)=O)=C1O2,0.0035838244976124515
-O=[N+]([O-])C(Cl)(Cl)Cl,0.006083642787963147
-S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC,0.002852364738724816
-ClC1=CC(Cl)=C(OP(OC)(OC)=S)N=C1Cl,0.003100456591840454
-O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.002596303652874617
-CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O,0.0009918273033473258
-FC(F)(F)C1=CC=C(N[C@@H]([C@H](C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C(Cl)=C1,0.001988416717024977
-O=C(O)COC1=NC(Cl)=C(Cl)C=C1Cl,0.0038990829980641837
-O=C(CCC1)C(C(C2=CC=C(S(=O)(C)=O)C(COCC(F)(F)F)=C2Cl)=O)C1=O,0.002381932321850521
-C(C(CCl)O)O,0.009951195933270719
-O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1,0.005288078037050265
-FC(F)(F)C(S2)=NN=C2OCC(N(C(C)C)C1=CC=C(F)C=C1)=O,0.0033027779077186826
-S=P(OCC)(OCC)OC(C=C2)=CC1=C2C(C)=C(Cl)C(O1)=O,0.0033630532459809582
-ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.005398114462735858
-CCOP(OC2=NN(C=N2)C1=CC=CC=C1)(OCC)=S,0.004149211896481245
-O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.003608862040355308
-O=P(OCC)(OCC)O/C(C1=CC=C(Cl)C=C1Cl)=C/Cl,0.004171650398342553
-CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C,0.003907559846623587
-ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.006921775895097049
-CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],0.005493362006308507
-O=C(N(C)C)NC1=CC(Cl)=C(Cl)C=C1,0.007293179580314936
-O=P(OCC)(OC1=CC=C(SC)C(C)=C1)NC(C)C,0.005603950401492444
-CC(CC2=CC=C(C(C)(C)C)C=C2)CN1CC(OC(C1)C)C,0.005601648122412352
-ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.0074006409463509264
-S=P(OC)(OC)SCN1C(SC(OC)=N1)=O,0.005689123251910172
-S=P(OCC)(OCC)SCSP(OCC)(OCC)=S,0.004681695305160139
-S=P(OC)(OC)SCN1C(C(C=CC=C2)=C2C1=O)=O,0.005672488506643871
-CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C.CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0.0011546496256700967
-OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1,0.006038720639060896
-O=C(N(OC)C)NC1=CC=C(Cl)C=C1,0.00931754394759366
-S=P(OC)(OC)OC1=NC(N(CC)CC)=NC(C)=C1,0.0068777238395693234
-OC(C1=CC=C(Cl)C=C1)(C2=CC=C(Cl)C=C2)C(Cl)(Cl)Cl,0.005938151689011985
-O=P(OC)(OC)O/C=C(Cl)\Cl,0.010408382170442241
-O=C(SCC1=CC=CC=C1)N(CCC)CCC,0.009149216533940492
-O=P(SCCC)(OCC)SCCC,0.010068539755671456
-O=P(SC)(OC)NC(C)=O,0.013648831720059621
-O=C(N(C1=C(CC)C=CC=C1CC)COC)CCl,0.009267253123156974
-NC1=NNC=N1,0.029733601205328832
-NC#N,0.059467202410657664
-CC1(C)C(/C=C(Br)/Br)C1C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O,0.004948543461552866
-CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O,0.0024795682583683147
-OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1,0.007548400798826121
-O=C(OC(C#N)C3=CC(OC4=CC=CC=C4)=C(F)C=C3)C(C(C)2C)C2/C=C(Cl)/C1=CC=C(Cl)C=C1,0.004898276703964497
-CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],0.008583378006954733
-S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1,0.009498211030948741
-N#C/N=C1SCCN/1CC2=CC=C(Cl)N=C2,0.009892243396986886
-CN(C)C(S[Zn]SC(N(C)C)=S)=S,0.00817493363915869
-C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1,0.013691057325028715
-S=P(OC)(OC)SCN1N=NC(C=CC=C2)=C2C1=O,0.008508644649457775
-O=C(OC(C)1C=C)N(C2=CC(Cl)=CC(Cl)=C2)C1=O,0.009436904951368202
-O=C2C(N)=C(Cl)C(C1=CC=CC=C12)=O,0.013920121360835688
-O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl,0.007126618167084564
-[N+]12=CC=CC=C1C3=[N+](C=CC=C3)CC2,0.015794866515636753
-O=C(OC(C)(C)C)C1=CC=C(CO/N=C/C2=C(OC3=CC=CC=C3)N(C)N=C2C)C=C1,0.0071176254993963305
-CCNC1=NC(NC(C)C)=NC(Cl)=N1,0.014372927711833409
-O=C(OCC)NC1=CC=CC(OC(NC2=CC=CC=C2)=O)=C1,0.010655682947629983
-N#CC(C(Cl)=CC=C1)=C1Cl,0.0186034162597095
-CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N,0.008056334643428573
-N#CC1=C(Cl)C(Cl)=C(Cl)C(C#N)=C1Cl,0.012410167132297197
-FC(C(F)(OCC(C2=CC=C(C=C2Cl)Cl)CN1C=NC=N1)F)F,0.00913621053742932
-N#CC1=CC(F)=C(OC2=CC=C(OC(C)C(OCCCC)=O)C=C2)C=C1,0.009625729959721526
-CN(CN1C)CSC1=S,0.022184384932566064
-OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1,0.01086969686236098
-ClC1=CC=C(C2=NN(C(N(C(OC)=O)C4=CC=C(OC(F)(F)F)C=C4)=O)COC(C(OC)=O)2C3)C3=C1,0.006820319575237628
-O=C(OC(C(C)(C)C)=N2)N2C1=CC(OC(C)C)=C(Cl)C=C1Cl,0.010428101697378017
-CC1=C(C2=NOCC2)C(S(C)(=O)=O)=CC=C1C(C3=C(O)N(C)N=C3)=O,0.009906758425540224
-BrC1=CC=C(NC(N(C)OC)=O)C=C1,0.014357399945172603
-C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1,0.020133908207418557
-CC(C(OCCCC)=O)OC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1,0.009886227162529472
-ClC1=C([N+]([O-])=O)C(NC2=NC=C(C(F)(F)F)C=C2Cl)=C([N+]([O-])=O)C=C1C(F)(F)F,0.00821343424858256
-COC(C(NNC(OC(C)C)=O)=C2)=CC=C2C1=CC=CC=C1,0.01298475189092086
-[N+]12=CC=CC=C1C3=[N+](C=CC=C3)CC2,0.021168377697732887
-ClC1=C([N+]([O-])=O)C(NC2=NC=C(C(F)(F)F)C=C2Cl)=C([N+]([O-])=O)C=C1C(F)(F)F,0.008385443694386083
-S=P(OC)(OC)SCN1C(C(C=CC=C2)=C2C1=O)=O,0.012605530348696702
-O=C(C(C(C)=N2)=CN1C2=CC(OP(OCC)(OCC)=S)=N1)OCC,0.010713392485187262
-CNC(ON=C(SC)C(N(C)C)=O)=O,0.019109609238234706
-FC(F)(F)C1=CC=C(C(S(C)(=O)=NC#N)C)C=N1,0.015292167409562457
-S=C(S)NC,0.04011276528748593
-O=C(N(CC)CC)SCC1=CC=C(Cl)C=C1,0.016680921188449865
-CC(C)(C1=CC=C(CCOC2=NC=NC3=CC=CC=C23)C=C1)C,0.014686613132547533
-ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0.01616065190994549
-O=C2C1=CC(F)=CC=C1N=C(N4N=CN=C4)N2C3=C(Cl)C=C(Cl)C=C3,0.01268036889326992
-CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C,0.009909494556264633
-CNC(ON=C(SC)C(N(C)C)=O)=O,0.022347753176858155
-ClC1=CC(Cl)=C(OCC(O)=O)C=C1,0.022620602193004043
-NC1=NNC=N1,0.059467202410657664
-O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1,0.022598624918870935
-S=P(OCC)(OCC)OC1=NC(C(C)C)=NC(C)=C1,0.01642869699075557
-O=C(N(C1=C(C)SC=C1C)C(C)COC)CCl,0.018129419544573026
-O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl,0.01228727229779905
-FC1=CC=C(C2(CN4C=NC=N4)C(C3=CC=CC=C3Cl)O2)C=C1,0.015162725459871818
-ClC(Cl)(Cl)C1=NSC(OCC)=N1,0.020199571769078495
-C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1,0.01585325164934852
-ClC1=CC(C(F)(F)F)=CC=C1OC2=CC=C([N+]([O-])=O)C(C(NS(C)(=O)=O)=O)=C2,0.011395676083924233
-ClC1=CC=C2C(N=CC(OC3=CC=C(OC(C)C(OCCO/N=C(C)/C)=O)C=C3)=N2)=C1,0.011264301100355506
-[S]C(NC(C)CNC(S[Zn])=S)=S,0.017255039351497643
-[S]C(NC(C)CNC(S[Zn])=S)=S,0.017255039351497643
-C1CNC(=S)NC1,0.04303491887745652
-CC(C)(C)C1=CC=C(CSC2=C(Cl)C(N(C(C)(C)C)N=C2)=O)C=C1,0.013701160159437661
-CS/C(C)=N/OC(N(SN(C(O/N=C(SC)\C)=O)C)C)=O,0.014105593115928905
-CN(CN1C)CSC1=S,0.03266034652463028
-CCN(CCCC)C1=C([N+]([O-])=O)C=C(C(F)(F)F)C=C1[N+]([O-])=O,0.016105987222784814
-CC1(C)C(/C=C(Br)/Br)C1C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O,0.010688854065726137
-CC(C)C1C2CCC1C3=C2C(NC(C4=CN(C)N=C4C(F)F)=O)=CC=C3,0.015302732709143212
-O=C(O)C(C)OC1=C(C)C=C(Cl)C=C1,0.02562363979237584
-C1CNC(=S)NC1,0.04819910832192538
-FC(F)(F)/C(Cl)=C/C1C(C)(C)C1C(OCC2=C(F)C(F)=C(C)C(F)=C2F)=O,0.01409010160197152
-S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC,0.0171141884323489
-O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.015577821917247702
-O=C(C2=C1C=CC=C2)C(SC(C#N)=C(C#N)S3)=C3C1=O,0.020248123201460456
-FC1=CC=C(C2(CN4C=NC=N4)C(C3=CC=CC=C3Cl)O2)C=C1,0.018195270551846183
-O=C(NCCC2=NC=C(C(F)(F)F)C=C2Cl)C1=CC=CC=C1C(F)(F)F,0.015124216704213374
-O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC,0.025090939601491648
-O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC,0.025090939601491648
-O=C1C(/C(CCC)=N\OCC)=C(O)CC(C2CSCCC2)C1,0.019664101798126703
-BrC(C3)COC(CN2C=NC=N2)3C1=C(Cl)C=C(Cl)C=C1,0.017185417014945824
-CN1N=C(C(Cl)=C1C(NCC2=CC=C(C=C2)C(C)(C)C)=O)CC,0.019469491695902355
-CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C,0.01286229964885329
-O=C1N(NC3=CC=CC=C3)C(SC)=NC(C)1C2=CC=CC=C2,0.022800155556897562
-S=C(SSC(N(C)C)=S)N(C)C,0.03036190470594063
-NC1=C(C(OC2=CC=CC=C2)=CC=C1[N+]([O-])=O)Cl,0.030226952270055448
-BrC1=CC(C#N)=CC(Br)=C1O,0.028889958940868102
-C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl,0.025625059257949535
-O=C(OC(C)1C=C)N(C2=CC(Cl)=CC(Cl)=C2)C1=O,0.027961199362093195
-FC(F)(F)C(C(F)(F)F)OC(/C=C\C1C(C)(C)C1C(OC(C#N)C2=CC=C(OC3=CC=CC=C3)C=C2)=O)=O,0.014960133059978587
-O=C(C(SCCO2)=C2C)NC1=CC=CC=C1,0.034848813981213346
-FC(F)(F)OC(C=C2)=CC=C2NC(NC(C1=C(Cl)C=CC=C1)=O)=O,0.023557308728421166
-O=C(SC/C(Cl)=C(Cl)\Cl)N(C(C)C)C(C)C,0.028227806467376604
-C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1,0.04762340359884257
-O=C2C(CCCCCCCCCCCC)=C(OC(C)=O)C(C1=CC=CC=C12)=O,0.02340650588512378
-O=C(N1C(C)C)N(C2=CC=CC=C2)CS/C1=N\C(C)(C)C,0.029465850912223458
-O=C(CC)NC1=CC(Cl)=C(Cl)C=C1,0.041269285481015994
-CON(C(OC)=O)C(C=CC=C3)=C3COC2=NN(C=C2)C1=CC=C(Cl)C=C1,0.02320682656135787
-CC(C(O)=O)OC(C=C3)=CC=C3OC2=NC1=CC=C(Cl)C=C1O2,0.028167056356499628
-CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C(=CC3C2CC(=O)O1)C)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C,0.012734890360905185
-C1=C(SC(=N1)S(=O)(=O)CCC(=C(F)F)F)Cl,0.03291071649153446
-CC(C)C(C2=CN=CN=C2)(O)C1=CC=C(OC(F)(F)F)C=C1,0.03138138916099924
-CCCCC(C#N)(C2=CC=C(C=C2)Cl)CN1C=NC=N1,0.03428271152063386
-CN(/C=N/C(C=CC(C)=C2)=C2C)/C=N/C(C=CC(C)=C1)=C1C,0.03408246361134649
-CCNC1=NC(NC(C)C)=NC(Cl)=N1,0.04636428436773443
-S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC,0.028523647387248163
-O=C(C(C(Cl)=C(Cl)C(C(OC)=O)=C1Cl)=C1Cl)OC,0.030123726579706293
-C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1,0.03170650329869704
-CS(C1=CC(C(F)(F)F)=CC=C1C(C2=C(O)N(C)N=C2C)=O)(=O)=O,0.027599589461626675
-CS/C(C)=N/OC(N(SN(C(O/N=C(SC)\C)=O)C)C)=O,0.02821118623185781
-O=C(C2C(/C=C(Cl)/Cl)C(C)2C)OCC1=C(F)C(F)=CC(F)=C1F,0.026942980220700186
-CC(C(OCC#C)=O)OC1=CC=C(OC2=C(F)C=C(Cl)C=N2)C=C1,0.029164453292198207
-OC(C2=CC=C(F)C=C2)(C3=C(F)C=CC=C3)CN1C=NC=N1,0.03385434330908588
-FC(F)(F)C1=CC([N+]([O-])=O)=C(N(CC(C)=C)CC)C([N+]([O-])=O)=C1,0.03210675757919814
-CCOC(CCN(C(C)C)SN(C)C(OC1=CC=CC2=C1OC(C)(C)C2)=O)=O,0.02679478797527864
-O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl,0.02703199905515791
-BrC([H])([H])[H],0.1158644562818127
-CC(C)(C(C(N2C=NC=N2)CC1=CC=C(C=C1)Cl)O)C,0.03744148066760202
-O=C(C(C(C)=N2)=CN1C2=CC(OP(OCC)(OCC)=S)=N1)OCC,0.02946182933426497
-CNC(OC1=CC=CC(/N=C/N(C)C)=C1)=O,0.051976062085632144
-CC(CC2=CC=C(C(C)(C)C)C=C2)CN1CCCCC1,0.04326105065224025
-O=C(OCC)C(Cl)CC1=CC(N2N=C(C)N(C(F)F)C2=O)=C(F)C=C1Cl,0.029112705155716945
-CC(C(C1C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)=O)/C=C(C(F)(F)F)\Cl)1C,0.026675554368592185
-CC2(C)C=C(C)C1=CC(OCC)=CC=C1N2,0.05522147585284508
-CC(NC(N1CC(N(C2=CC(Cl)=CC(Cl)=C2)C1=O)=O)=O)C,0.03634528529867737
-IC1=CC=C(N=C(OCCC)N(CCC)C2=O)C2=C1,0.03224060518839999
-CS/C(C)=N/OC(N(SN(C(O/N=C(SC)\C)=O)C)C)=O,0.03385342347822937
-S=C(SSC(N(C)C)=S)N(C)C,0.04990997903448147
-O=C(OCC)CSC1=NC(C(C)(C)C)=NN1C(N(C)C)=O,0.03816748004747272
-ClC1=CC=C(C2=CC(F)=CC=C2NC(C3=CN(C)N=C3C(F)F)=O)C=C1Cl,0.02921233570136655
-FC(F)(F)C1=CC(OC2=CC=CC(C(NC3=CC=C(F)C=C3)=O)=N2)=CC=C1,0.032154821211279785
-C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],0.04460661819584039
-CN(C)C1=NC(C)=C(C)C(OC(N(C)C)=O)=N1,0.05161859628615915
-ClC1=C(C3(OCCO3)CN2C=NC=N2)C=CC(Cl)=C1,0.042646674541424644
-ClC(N=CC=C3)=C3C(NC1=CC=CC=C1C2=CC=C(Cl)C=C2)=O,0.03787805062535496
-O=C1C(C(C)(C)C)=NN=C(SC)N1N,0.060666030886662975
-O=C(SC/C(Cl)=C(Cl)\Cl)N(C(C)C)C(C)C,0.04266993811611698
-CN(C)C(S[Zn]SC(N(C)C)=S)=S,0.04250965492362519
-OC1(CN3C=NC=N3)C(C)(C)CCC1CC2=CC=C(Cl)C=C2,0.04095937862019833
-O=S(C1=C(C(F)(F)F)C=CC=N1)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O,0.0326520524201809
-OC(C(Cl)(Cl)Cl)P(OC)(OC)=O,0.05166319030658296
-COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)[O-])OC.[Na+],0.030507347552487064
-OC1(CN3C=NC=N3)C(C)(C)CCC1CC2=CC=C(Cl)C=C2,0.043148047046675374
-O=C(N(C1=C(CC)C=CC=C1CC)COC)CCl,0.05189661748967905
-NS(C1=CC([N+]([O-])=O)=C(N(CCC)CCC)C([N+]([O-])=O)=C1)(=O)=O,0.04042042788372036
-CCCOC/C(N2C=CN=C2)=N\C1=CC=C(C=C1C(F)(F)F)Cl,0.04049199977868229
-O=C1C(C(C)(C)C)=NN=C(SC)N1N,0.06719929397120725
-O=C1OC3(CCCCC3)C(OC(C(C)(C)CC)=O)=C1C2=C(Cl)C=C(Cl)C=C2,0.03578732146400678
-CC1=CC(C)=CC(C)=C1C2=C(OC(CC(C)(C)C)=O)C3(CCCC3)OC2=O,0.039947970982482275
-CC1(C)C(C(OCC2=COC(CC3=CC=CC=C3)=C2)=O)C1/C=C(C)\C,0.04432099700732809
-ClC(C=C2)=CC=C2C1=C(C#N)C(Br)=C(C(F)(F)F)N1COCC,0.036799624938222635
-CC(C1=CC=CC=C1)(C)C[Sn](CC(C)(C2=CC=CC=C2)C)(CC(C)(C3=CC=CC=C3)C)O[Sn](CC(C)(C4=CC=CC=C4)C)(CC(C)(C6=CC=CC=C6)C)CC(C)(C5=CC=CC=C5)C,0.014249578440471417
-ClC(C=C(Cl)C=C2)=C2C(OCC=C)CN1C=NC=C1,0.05047450068604942
-CC(C)(C2=CC=C(C=C2)OC1CCCCC1OS(OCC#C)=O)C,0.04279938325518071
-C#CCOC(C(NCCC2=CC=C(OCC#C)C(OC)=C2)=O)C1=CC=C(Cl)C=C1,0.0369041241749624
-CCOC(C(OC3=CC=C(C=C3)OC2=NC1=CC=C(Cl)C=C1N=C2)C)=O,0.04157699893895499
-CC(C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O)C1CC1,0.05326004956767166
-FC(F)(C1=CC=CC(N2CC(C(C2=O)Cl)CCl)=C1)F,0.05030195369030707
-ClC(C=C(Cl)C=C2)=C2C(OCC=C)CN1C=NC=C1,0.05350296944357954
-CC1=CC(C)=CC(C)=C1C2=C(OC(CC(C)(C)C)=O)C3(CCCC3)OC2=O,0.042917075351131324
-CCC1=C(C(NC(C2=CC=CS2)C#N)=O)SC(NCC)=N1,0.05118073847356783
-O=C(C2C(/C=C(C)/C)C(C)2C)OC1CC(C(CC#C)=C1C)=O,0.05492821614526029
-O=C(C(O3)(C)C(C=C2)=CC=C2OC1=CC=CC=C1)N(NC4=CC=CC=C4)C3=O,0.045407278177700156
-BrC([H])([H])[H],0.1790632506173469
-C/C(C)=C(N(C(CCl)=O)CCOCC)/C1=CC=CC=C1,0.057470413386035736
-FC(F)(F)C1=CC=C(OCCCOC2=C(Cl)C=C(OC/C=C(Cl)\Cl)C=C2Cl)N=C1,0.034818667907167616
-FC(F)(F)C1=CC(NC(N(C)C)=O)=CC=C1,0.07395704796137248
-ClC1=C(C2=NN=C(C3=C(Cl)C=CC=C3)N=N2)C=CC=C1,0.05706818624978773
-ClC1=CC=C(C2=CC(F)=CC=C2NC(C3=CN(C)N=C3C(F)F)=O)C=C1Cl,0.04200781934177246
-ClC1=CC=C(CN(C)/C(C)=N/C#N)C=N1,0.07859017665904088
-OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1,0.05283880559178284
-NC(C1=C(Cl)C=CC=C1Cl)=O,0.09261856560930491
-O=C(N(C2=C(C)C=CC=C2C)CN1N=CC=C1)CCl,0.06336648858092589
-FC(F)(F)C1=C(F)C=CC(OC(CC)C(NCC2=CC=CC=C2)=O)=C1,0.049813316199071624
-O=C(C(CCCC4)=C4C3=O)N3C(C(F)=C2)=CC1=C2OCC(N1CC#C)=O,0.05079984353648191
-O=C1C(C3=CC=CC(C(F)(F)F)=C3)=C(NC)OC1C2=CC=CC=C2,0.055204779037407746
-NC(NCCCCCCCCNC(N)=N)=N,0.08102032708037427
-O=C(O)COC(C=CC(Cl)=C1)=C1C,0.0947069010825298
-ClC1=CC=C(OC(N2N=CN=C2)C(O)C(C)(C)C)C=C1,0.06424027322808253
-O=C(OC(C#N)C2=CC(OC3=CC=CC=C3)=C(F)C=C2)C1C(/C=C(Cl)/Cl)C(C)1C,0.044210334070631574
-CNC(O/N=C(C)\SC)=O,0.11836501403389492
-O=C1C(C2=CC=CC=C2)=NN=C(C)N1N,0.09643315995145703
-O=C(NS(C2=CC=CC=C2Cl)(=O)=O)NC1=NC(C)=NC(OC)=N1,0.05590140200157206
-FC(F)(F)C(C=C3S(C)(=O)=O)=CC=C3C(C1=C(C2CC2)ON=C1)=O,0.05566064749641608
-O=C(NC(NC2=CC(Cl)=C(OC(F)(F)C(F)C(F)(F)F)C=C2Cl)=O)C1=C(F)C=CC=C1F,0.03990998658130422
-CC(C(C(C)3C)C(OC(C1=CC=CC(OC2=CC=CC=C2)=C1)C#N)=O)3C,0.06009909138187043
-CCCN(C(N2C=CN=C2)=O)CCOC1=C(Cl)C=C(Cl)C=C1Cl,0.05707983190600125
-C[C@H]([C@@H](N(C)C)CC5)O[C@H]5O[C@@H]2[C@@H](C)C(C1=C[C@]3([H])[C@](CC[C@@]4([H])[C@]([H])3C[C@H](O[C@@H]6O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]6OC)C4)([H])[C@@]([H])1CC(O[C@@H](CC)CCC2)=O)=O,0.028877084613265123
-O=C(CC3=CC=CC=C3)N/C(C2=C(F)C(F)=CC=C2C(F)(F)F)=N\OCC1CC1,0.053352320292409515
-O=C(NC1=CC(Cl)=C(N2N=C(C(C)(C)C)OC2=O)C=C1)N(C)C,0.06493710428214157
-O=C(OC(C#N)C2=CC(OC3=CC=CC=C3)=C(F)C=C2)C1C(/C=C(Cl)/Cl)C(C)1C,0.052499767865960584
-CC1=CC=C(C)C=C1OCC2=CC=CC=C2/C(C(NC)=O)=N/OC,0.07046793589427701
-C2(C3=CC=CO3)=NC1=CC=CC=C1N2,0.12486833177320307
-O=C1C(/C(CC)=N/OCC)=C(O)CC(C2=C(C)C=C(C)C=C2C)C1,0.06981686853252955
-S=P(OC)(OC)OC1=CC(C)=C([N+]([O-])=O)C=C1,0.08332310268057162
-CC1C(C3=CC=C(C=C3)Cl)SC(N1C(NC2CCCCC2)=O)=O,0.06546156290207059
-CCOP(OCC)(SCN1C(OC2=C1C=CC(Cl)=C2)=O)=S,0.0636200517424888
-O=C(NC(NCC)=O)/C(C#N)=N\OC,0.11857948837239812
-CCNC1=NC(NC(C)C)=NC(Cl)=N1,0.10941971287651023
-CCOC(CCN(C(C)C)SN(C)C(OC1=CC=CC2=C1OC(C)(C)C2)=O)=O,0.05846135558242613
-CC2COC(O2)(C4=CC=C(C=C4Cl)OC3=CC=C(Cl)C=C3)CN1C=NC=N1,0.05932124091140686
-CC(C)(C2=CC=C(C=C2)OC1CCCCC1OS(OCC#C)=O)C,0.06904967382858089
-O=C(C(C)(C)C)C(N2C=NC=N2)OC1=CC=C(Cl)C=C1,0.08272375649019124
-O=C(OCC)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1,0.08196801536106943
-FC1=CC=CC(F)=C1C(NC(NC2=CC(Cl)=C(C(Cl)=C2F)F)=O)=O,0.06507320207279278
-ClC2=CC=C(C=N2)CN1CCN/C1=N\[N+]([O-])=O,0.0973945952590747
-CC(C)(C(C(N3C=NC=N3)OC1=CC=C(C2=CC=CC=C2)C=C1)O)C,0.07409262028018154
-CCCCN(SN(C(OC2=C1OC(C)(C)CC1=CC=C2)=O)C)CCCC,0.06569530810416269
-C1(NC2=CC=CC=C2)=CC=CC=C1,0.14773454395291782
-N#CC(C2=CC(OC3=CC=CC=C3)=CC=C2)OC(C(C(C)C)C1=CC=C(Cl)C=C1)=O,0.05953797389131243
-ClC1=CC=C(C(C(C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C=C1,0.05953797389131243
-ClC1=CC=C(C(C(C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C=C1,0.05953797389131243
-O=C2N(SC(Cl)(Cl)Cl)C(C1=CC=CC=C12)=O,0.08430066662269543
-O=C(C2C(/C=C(Cl)/Cl)C(C)2C)OCC1=CC(OC3=CC=CC=C3)=CC=C1,0.06389160712181856
-ClC1=CC=C2C(N=CC(OC3=CC=C(OC(C)C(OCCO/N=C(C)/C)=O)C=C3)=N2)=C1,0.05632150550177753
-CC(C)(C2=CC=C(C=C2)OC1CCCCC1OS(OCC#C)=O)C,0.07190296604559293
-CC(C)C1=NN(C(=O)N1N)C(=O)NC(C)(C)C,0.10485300866417636
-OC(C2(CC2)C(NC1=C(Cl)C=C(Cl)C=C1)=O)=O,0.09303171987631087
-CCOC1=CC=C(C(C)(C)COCC2=CC(OC3=CC=CC=C3)=CC=C2)C=C1,0.06773123883198195
-CC(OC(C(C1=CC=C(Br)C=C1)(C2=CC=C(Br)C=C2)O)=O)C,0.060497742776698574
-CC1=C(N2C(S3)=NN=C2)C3=CC=C1,0.1373938645607217
-CC1=CC=C(C2=CC=CC=C12)C,0.1728291127183792
-O=C1C(/C(CCC)=N\OCC)=C(O)CC(C2CSCCC2)C1,0.08603044408485085
-O=C(OC1=CC(C)=C(SC)C(C)=C1)NC,0.1242747128033579
-S=C1S[Mn+2]SC(NCCN1)=S,0.10855557507359069
-FC(F)(F)C1=CC([N+]([O-])=O)=C(N(CC(C)=C)CC)C([N+]([O-])=O)=C1,0.08701831648543702
-O=C(OCC)C(CC(OCC)=O)SP(OC)(OC)=S,0.08778355070659401
-O=C(OC(C)C)NC1=CC=CC=C1,0.16181616210899355
-IC1=CC=C(C(OC)=O)C(S([N-]C(NC2=NC(C)=NC(OC)=N2)=O)(=O)=O)=C1.[Na+],0.05611797964648073
-CO\N=C(C(OC)=O)/C1=C(CO/N=C(C)/C2=CC=CC(C(F)(F)F)=C2)C=CC=C1,0.07272797449373557
-C(C(CCl)O)O,0.27139624684320934
-ClC1=CC=CC(NC(OC(C)C)=O)=C1,0.14040948460452124
-FC(F)(F)C1=CC(NC(N(C)C)=O)=CC=C1,0.12919765885228982
-CC1=C(Cl)C(NS(C2=NN3C(N=C(OC)C=C3OC)=N2)(=O)=O)=C(Cl)C=C1,0.07172655770478076
-ClCCOC1=CC=CC=C1S(NC(NC2=NC(OC)=NC(C)=N2)=O)(=O)=O,0.07465930346752149
-O=[N+]([O-])C1=CC(C(F)(F)F)=CC([N+]([O-])=O)=C1N(CCC)CCC,0.08947770521301585
-CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC3=C2C4CCC3C4=C(Cl)Cl,0.07583481070072216
-O=C(NC(NCC)=O)/C(C#N)=N\OC,0.15289184711551862
-FC(C=CC=C2F)=C2C(NC(NC1=CC=C(OC(F)(F)C(F)OC(F)(F)F)C(Cl)=C1)=O)=O,0.062106180868884746
-CC1=CC=CC(=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C)C(=O)O,0.06396281173215432
-O=S(C1=C(C)C=CC=C1C(OC)=O)(NC(NC2=NC(OCC(F)(F)F)=NC(N(C)C)=N2)=O)=O,0.062140866929396014
-ClC(C=C2)=CC=C2CCC(C#N)(CN3C=NC=N3)C1=CC=CC=C1,0.09203781459712614
-O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC,0.12545469800745823
-O=C(NS(N(C(C)C)C)(=O)=O)C1=CC(N2C(C=C(C(F)(F)F)N(C)C2=O)=O)=C(F)C=C1Cl,0.06269313377509025
-O=C(C2=C(Cl)C=CC=C2Cl)NCC1=NC=C(C(F)(F)F)C=C1Cl,0.08212099927021806
-S=C(NC(OC)=O)NC(C=CC=C1)=C1NC(NC(OC)=O)=S,0.09345959256991566
-CN/C(NCC1=CN=C(Cl)S1)=N\[N+]([O-])=O,0.13016764551401042
-CC(C)(C)C1CCC2(OC(CN(CCC)CC)CO2)CC1,0.11029461661878942
-O=C(N2CCOCC2)/C=C(C3=CC=C(Cl)C=C3)/C1=CC=C(OC)C(OC)=C1,0.08766124641710438
-O=C(NC2=CC=C(C(C(F)(F)F)(F)C(F)(F)F)C=C2C)C1=CC=CC(I)=C1C(NC(C)(C)CS(C)(=O)=O)=O,0.04982487508940451
-CC1=CC(C3CC3)=NC(NC2=CC=CC=C2)=N1,0.15801924849469393
-CC(C)N2C(C1=CC=CC=C1NS(=O)2=O)=O,0.14982590230152565
-O=C(N2CCOCC2)/C=C(C3=CC=C(Cl)C=C3)/C1=CC=C(OC)C(OC)=C1,0.09281779032399287
-NS(C1=CC([N+]([O-])=O)=C(N(CCC)CCC)C([N+]([O-])=O)=C1)(=O)=O,0.10393824312956665
-CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)OC,0.09950572862076837
-CC(C(O)=O)OC(C=CC(Cl)=C1)=C1Cl,0.15527684755838006
-COCC1=C(F)C(F)=C(COC(C2C(/C=C/C)C(C)2C)=O)C(F)=C1F,0.10573252781458294
-O=C1N(/N=C/C2=CC=CN=C2)CC(C)=NN1,0.18091653347462547
-CC(C(=O)OCC1CCCO1)OC2=CC=C(C=C2)OC3=CN=C4C=C(C=CC4=N3)Cl,0.09210345974638111
-N#CC1=C(Cl)C(Cl)=C(Cl)C(C#N)=C1Cl,0.15042627044387033
-C2(C3=CSC=N3)=NC1=CC=CC=C1N2,0.19876005527119617
-CCC(NC1=C([N+]([O-])=O)C=C(C(C)(C)C)C=C1[N+]([O-])=O)C,0.13747135609511818
-N=C(N)NCCCCCCCCCCCC.OC(C)=O,0.1461167287581588
-O=C(NC(C)(C)C#C)C1=CC(Cl)=CC(Cl)=C1,0.16593276232681306
-CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)OC,0.11727460798675288
-CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=CC=C.CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)CC=CC=C,0.06134969850332702
-CC(C)C(C2=CN=CN=C2)(O)C1=CC=C(OC(F)(F)F)C=C1,0.13801406108477293
-CC1OC(C)OC(C)OC(C)O1,0.249701719945447
-O=C(NCC#N)C1=CN=CC=C1C(F)(F)F,0.19244308898713228
-FC(F)C1=NC(C(F)(F)F)=C(C2=NCCS2)C(CC(C)C)=C1C(OC)=O,0.11151045388522976
-FC(F)(F)C1=CC=CC(OCC2=C(/C(C(OC)=O)=C\OC)C=CC=C2)=N1,0.1252316956521325
-O=C(N(COCC)C1=C(CC)C=CC=C1C)CCl,0.17607780933998252
-O=C(N(CC)CC)C(OC1=CC=CC2=C1C=CC=C2)C,0.17526912017369997
-CC12CC(C(N(C3=CC(Cl)=CC(Cl)=C3)C2=O)=O)1C,0.16893203350457175
-O=C(NC)OC(C=CC=C1)=C1OC(C)C,0.22939978025412716
-O=C(NN(C(C)(C)C)C(C2=CC(C)=CC(C)=C2)=O)C1=CC=C(C=C1)CC,0.13731668655832788
-O=C1C(Cl)=C(N)C=NN1C2=CC=CC=C2,0.2255879747532767
-CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.12010651237688001
-O=S(C(C)=C(C)S(CC1)(=O)=O)1=O,0.23778815168220852
-O=S(NC1=NN2C(C(OC)=CN=C2OC)=N1)(C3=C(OCC(F)F)C=CC=C3C(F)(F)F)=O,0.1034404543369562
-O=C(C2C(/C=C(Cl)/Cl)C(C)2C)OCC1=CC(OC3=CC=CC=C3)=CC=C1,0.12778321424363712
-ClC1=C(CC(C3(CC3)Cl)(O)CN2N=CNC2=S)C=CC=C1,0.1452393166315865
-CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C,0.22201922216305578
-FC(F)(F)C1=CC(Cl)=C(OC2=CC=C([N+]([O-])=O)C(OCC)=C2)C=C1,0.14653013191720715
-S=C(NC(OC)=O)NC(C=CC=C1)=C1NC(NC(OC)=O)=S,0.15479245019392282
-O=C(NCC)C(OC(NC1=CC=CC=C1)=O)C,0.23278744254805916
-CC(C)(C(CCC1=CC=C(Cl)C=C1)(CN2C=NC=N2)O)C,0.17867678986550448
-O=C(O)C1=CC=CC=C1S(=O)(NC(N(C2=NC(OC)=NC(C)=N2)C)=O)=O,0.14421924681891674
-O=C1C(Cl)=C(N)C=NN1C2=CC=CC=C2,0.270705569703932
-O=CC1=CC=CO1,0.624453213155231
-O=C(NC)OC1=C(C=CC=C2)C2=CC=C1,0.2991731924668564
-ClC1=CC(Cl)=C(OCC(O)=O)C=C1,0.28049546719325014
-NC1=C(C(OC2=CC=CC=C2)=CC=C1[N+]([O-])=O)Cl,0.23425888009292972
-O=C(N(C1=C(C)C=CC=C1CC)COC(C)C)CCl,0.22199225860138957
-CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Cl-],0.1767583631976715
-C/C=C/C(OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CCCCCC)=O,0.17563456769307506
-O=C(N(COCC)C1=C(CC)C=CC=C1C)CCl,0.24799169923196304
-[S]C(NCCNC(S[Mn])=S)=S,0.2525424903682367
-O=C(C2=CN(C)N=C2C(F)F)NC1=C(C3CC3C4CC4)C=CC=C1,0.2021971466240455
-CS(NC1=C(Cl)C=C(Cl)C(N2C(N(C(F)F)C(C)=N2)=O)=C1)(=O)=O,0.1730416993562668
-O=C(N(COCC)C1=C(CC)C=CC=C1C)CCl,0.2557761861991325
-CC(CCCCCC)C1=C(OC(/C=C\C)=O)C([N+]([O-])=O)=CC([N+]([O-])=O)=C1,0.19484459853450517
-CS(C(C=C2Cl)=CC=C2C(C(C(CCC1)=O)C1=O)=O)(=O)=O,0.2189994026791292
-O=C1C(C2=CC=CC=C2)=NN=C(C)N1N,0.36891864539658303
-ClC1=CC(Cl)=C(OCC(O)=O)C=C1,0.33930903289506065
-C[N+](C)(C)CCCl.[Cl-],0.47447507557122687
-CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.18015976856532
-O=C(NC2=CC=C(C(C(F)(F)F)(F)C(F)(F)F)C=C2C)C1=CC=CC(I)=C1C(NC(C)(C)CS(C)(=O)=O)=O,0.115769562707734
-FC(C=C3)=CC=C3OC1=CC=NC2=C1C(Cl)=CC(Cl)=C2,0.25962686686321285
-O=C(OC)/C(C1=CC=CC=C1OC2=CC(OC3=CC=CC=C3C#N)=NC=N2)=C/OC,0.20427010160523304
-O=C(C2=CN(C)N=C2C(F)(F)F)NC1=C(C(C)CC(C)C)SC=C1,0.23093421710838027
-BrC1=NN(C3=C(Cl)C=CC=N3)C(C(NC2=C(C)C=C(C#N)C=C2C(NC)=O)=O)=C1,0.17901230859828976
-O=C1C(/C(CC)=N\OC/C=C/Cl)=C(O)CC(CC(C)SCC)C1,0.2389478027971563
-O=C(NC2=CC(OC(C)C)=CC=C2)C1=C(C(F)(F)F)C=CC=C1,0.2690918752347788
-O=C(N(C2=C(C)C=CC=C2C)CN1N=CC=C1)CCl,0.31323206744613685
-O=S(C1=C(CCC(F)(F)F)C=CC=C1)(NC(NC2=NC(C)=NC(OC)=N2)=O)=O,0.2098341392275743
-CN(C)S(N(SC(F)(Cl)Cl)C1=CC=C(C)C=C1)(=O)=O,0.25917417547047744
-ClC1=CC(NC(NC2=CC=CC=C2)=O)=CC=N1,0.37548404132262436
-CCCC1COC(C2=CC=C(Cl)C=C2Cl)(CN3N=CN=C3)O1,0.2805209905967611
-CSC(C1=C2C(N=NS2)=CC=C1)=O,0.4608228380460223
-ClC(Cl)(Cl)SN(C1=O)C(C2C1CC=CC2)=O,0.3260262207586085
-OC1=NOC(C)=C1,0.9991119005328597
-ClC(Cl)(Cl)SN(C1=O)C(C2C1CC=CC2)=O,0.3326798171006209
-ClC1=CC=CC=C1CN2C(C(C)(C)CO2)=O,0.41719152837532353
-O=C(N(CC)CC)C(OC1=CC=CC2=C1C=CC=C2)C,0.36852210915226874
-O=C(C2=CN(C)N=C2C(F)(F)F)NC1=C(C(C)CC(C)C)SC=C1,0.2782339965161208
-CCC1=C(C2=C(OC(C(C)(C)C)=O)N(CCOCC3)N3C2=O)C(CC)=CC(C)=C1,0.24968092026794356
-CCCCOCCOCCOCC1=C(CCC)C=C(OCO2)C2=C1,0.29547465787728056
-CN(C)S(N(SC(F)(Cl)Cl)C1=CC=C(C)C=C1)(=O)=O,0.2879713060783083
-ClC(Cl)(Cl)C(N1CCN(C(NC=O)C(Cl)(Cl)Cl)CC1)NC=O,0.22990526799413355
-CCC(C)N1C(=O)C(=C(NC1=O)C)Br,0.39446112244793224
-CCCCC(C#N)(C2=CC=C(C=C2)Cl)CN1C=NC=N1,0.3670674304254852
-CN(C)S(N(C=N3)N=C3S(N2C(C)=C(Br)C1=CC=C(F)C=C12)(=O)=O)(=O)=O,0.24018572189384213
-FC(O3)(F)OC(C3=CC=C2)=C2C1=CNC=C1C#N,0.4553054263341003
-O=C(OCCC)NCCCN(C)C.[H]Cl,0.5072793699625824
-O=C(C(C)(C)C)C(N2C=NC=N2)OC1=CC=C(Cl)C=C1,0.3880867710275115
-CCCCCCCCSC(OC1=C(C2=CC=CC=C2)N=NC(Cl)=C1)=O,0.3034972489425892
-CC1C(CC(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)N=C(C(=O)O)N,0.3057757345866624
-[O-][N+](C1=CC(Cl)=C(N)C(Cl)=C1)=O,0.5651787298028309
-O=C2NC1=C(C(N2C3CCCCC3)=O)CCC1,0.503640251987437
-O=C(OC)C1=CC=CC=C1S(NC(NC2=NC(C)=NC(OC)=N2)=O)(=O)=O,0.31203800675365617
-O=C(C2=CC=CN=C2OC3=CC=CC(C(F)(F)F)=C3)NC1=CC=C(F)C=C1F,0.3033262936121485
-ClC1=CC=CC(C2=CNC=C2C#N)=C1Cl,0.5061481392686851
-CC(CCCCCC)C1=C(OC(/C=C\C)=O)C([N+]([O-])=O)=CC([N+]([O-])=O)=C1,0.3315102548955885
-O=S(C1=C(S(CC)(=O)=O)C=CC=N1)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O,0.2804534946915948
-FC1=CC=CC(F)=C1C(NC(NC2=CC(Cl)=C(C(Cl)=C2F)F)=O)=O,0.32143014109471235
-C[N+](C)(C)CCCl.[Cl-],0.7907917926187115
-O=C(NC(NC2=CC=C(Cl)C=C2)=O)C1=C(F)C=CC=C1F,0.4023390123323988
-CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3],0.30012414094866885
-O=C(N(C1=C(CC)C=CC=C1CC)COC)CCl,0.4670695574071115
-ClC(C(SCC(O)=O)=C3)=CC(F)=C3\N=C2/SC(N1CCCCN12)=O,0.33345926123075403
-O=P(O)(O)CCCl,0.9066120392542251
-C[N+](C)(C)CCCl.[Cl-],0.860381470369158
-CC(C2)OC(C)CN2C1CCCCCCCCCCC1,0.48316627385722294
-CC(COC2=CC=C(OC3=CC=CC=C3)C=C2)OC1=CC=CC=N1,0.4315900691721648
-[O-][N+](C(C(Cl)=C(Cl)C(Cl)=C1Cl)=C1Cl)=O,0.4774244272684517
-O=C(OCC)C(CC(OCC)=O)SP(OC)(OC)=S,0.43286371555320496
-CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C3=C(C=C2)OCCC3)C)C,0.3678012132205545
-ClC1=CC=C(Cl)C(C(O)=O)=N1,0.7812519531298828
-ClC1=CC=C(Cl)C(C(O)=O)=N1,0.7812519531298828
-O=C(N(C1=C(C)C=CC=C1CC)C(C)COC)CCl,0.5285529966699751
-O=C(C(C(C)3C)C3/C=C(C)/C)OCC1=CC=CC(OC2=CC=CC=C2)=C1,0.42802021191337764
-O=C(OCCC)NCCCN(C)C.[H]Cl,0.6674728552139242
-ClC1=NC=C(CN2/C(N(C)COC2)=N/[N+]([O-])=O)S1,0.5313410671453993
-CCCCC1=C(OS(=O)(N(C)C)=O)N=C(NCC)N=C1C,0.4930161419173511
-NC1=NC(N)=NC(NC2CC2)=N1,0.9387196585948812
-COCCN(C1=C(C)C=CC=C1C)C(CCl)=O,0.6139034987494355
-ClC(Cl)(Cl)C(N1CCN(C(NC=O)C(Cl)(Cl)Cl)CC1)NC=O,0.36784842879061364
-FC(F)(F)C1=CC=CC(OCC2=C(/C(C(OC)=O)=C\OC)C=CC=C2)=N1,0.4410333629488144
-O=C(OC)NS(C1=CC=C(N)C=C1)(=O)=O,0.7817895162025876
-ClC1=CC=C(CN(C(NC3=CC=CC=C3)=O)C2CCCC2)C=C1,0.5473855891134007
-CO\N=C(C4=NOCCO4)/C(C=CC=C3)=C3OC1=C(F)C(OC2=CC=CC=C2Cl)=NC=N1,0.39448424715427566
-COC(C1=C([N+]([O-])=O)C=CC(OC2=C(Cl)C=C(Cl)C=C2)=C1)=O,0.5465743293153008
-FC1=CC=CC(F)=C1C(OC3)=NC3C2=CC=C(C(C)(C)C)C=C2OCC,0.5202976892967504
-CC1=CC=C(C)C=C1C(C(N3)=O)=C(OC(OCC)=O)C23CCC(OC)CC2,0.5061016308843888
-CC1=CC=C(C)C=C1C(C(N3)=O)=C(OC(OCC)=O)C23CCC(OC)CC2,0.5061016308843888
-O=C(NC3=CC=C(OC(F)(F)F)C=C3)N/N=C(C2=CC=C(C(F)(F)F)C=C2)/CC1=CC=C(C#N)C=C1,0.394944816927872
-OC1=C(C2=CC=CC=C2)C=CC=C1,1.1750384237564568
-O=C(O)C1=NC(Cl)=C(Cl)C(N)=C1Cl,0.8282972172278201
-O=C(N(C1=C(C)C=CC=C1CC)COC(C)C)CCl,0.7047373288933002
-OC1(CN3N=CN=C3)C(C)(C)CC/C1=C\C2=CC=C(Cl)C=C2,0.6406279100538178
-CCOC1=NC(=NC(=N1)NC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC,0.5116896474609399
-FC1=C(NC(NC(C3=C(F)C=CC=C3F)=O)=O)C=CC(OC2=C(Cl)C=C(C(F)(F)F)C=C2)=C1,0.4460202371248177
-CCOC1=CC=C(C=C1OCC)NC(OC(C)C)=O,0.8241033622809132
-CC1=NC(NC2=CC=CC=C2)=NC(C)=C1,1.1091497729605546
-O=C(O)CC2=CC=CC1=CC=CC=C12,1.205650068257516
-CP(CCC(N)C(O)=O)(O)=O,1.2637552440957067
-FC1=C(NC(NC(C3=C(F)C=CC=C3F)=O)=O)C=CC(OC2=C(Cl)C=C(C(F)(F)F)C=C2)=C1,0.4705718098105875
-O=S(NC(N1N=C(OC)N(C)C1=O)=O)(C2=C(C)SC=C2C(OC)=O)=O,0.5993972829782238
-FC1=CC=C2C(SC(C(C)NC(C(C(C)C)NC(OC(C)C)=O)=O)=N2)=C1,0.6543197874203039
-O=C(OC)NC2=NC1=CC=CC=C1N2,1.3076226134187396
-CC(C)OC(/C=C(C)/C=C/CC(C)CCCC(C)(C)OC)=O,0.8052269925229198
-O=C(O)C1=NC(Cl)=C(Cl)C(N)=C1Cl,1.0353715215347752
-BrC1=C(C)C(C(C2=C(C)C=C(OC)C(OC)=C2OC)=O)=C(OC)C=C1,0.6352758309016929
-C[N+]1(C)CCCCC1.[Cl-],1.790706021930536
-CC1(C(NC2=CC=C(O)C(Cl)=C2Cl)=O)CCCCC1,0.9662594125910484
-OC(CNCP(O)(O)=O)=O,1.7743806406081915
-COC1=CC(OC)=NC(NC(NS(CC2=CC=CC=C2C(O)=O)(=O)=O)=O)=N1,0.7795645307119917
-CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)OC)F,0.7561469746838736
-COC(/C(C(C=CC=C2)=C2COC1=C(C)C=CC=C1)=N/OC)=O,1.1967534090558043
-O=C/1CC(C(O)=O)CC(C1=C(C2CC2)\O)=O,1.752821172367082
-CC1=C(OC)C=CC=C1C(NN(C(C)(C)C)C(C2=CC(C)=CC(C)=C2)=O)=O,1.1154252951100516
-O=C([O-])C(CC([O-])=C1C(CC)=O)CC1=O.[Ca+2],1.874040503249802
-ClC(C=C2)=CC=C2N1C(CC)=C(C(O)=O)C(C=N1)=O,1.6864553664875628
-C/C(C1=NC=CC=C1C(O)=O)=N\NC(NC2=CC(F)=CC(F)=C2)=O,1.4120001283962829
-O=[N+]([O-])C1=CC(C(F)(F)F)=CC([N+]([O-])=O)=C1N(CCC)CCC,1.4316432834082535
-CN(NC(CCC(O)=O)=O)C,3.0342556221759884
-O=S(N(C)S(C)(=O)=O)(NC(NC1=NC(OC)=CC(OC)=N1)=O)=O,1.3411855059279478
-FC1=CC=CC(F)=C1NS(C3=NN2C(OC)=NC=C(F)C2=N3)(=O)=O,1.391657397996453
-OC(COC1=C(C(N)=C(C(F)=N1)Cl)Cl)=O,1.9605490478397496
-O=C(O)C2=C(N=C(C=CC=C3)C3=C2)C(N1)=NC(C)(C(C)C)C1=O,1.605986191473768
-OC1=CC=C(O)N=N1,4.460830164062196
-CN(C)C(C(C=CC=C2)=C2NS(NC(NC1=NC(OC)=CC(OC)=N1)=O)(=O)=O)=O,1.1780461209768547
-O=S(C1=C(C(OC)=O)C=CC=C1)([N-]C(N2N=C(OCCC)N(C)C2=O)=O)=O.[Na+],1.1894202967675005
-COC1=CC=CC(OC)=C1C(NC2=CC(C(CC)(C)CC)=NO2)=O,1.5854670852219546
-OC1=C(C2=CC=CC=C2)C=CC=C1,3.119727015073393
-OC(CNCP(O)(O)=O)=O,3.3121771958019575
-COC1=CC=CC(OC)=C1C(NC2=CC(C(CC)(C)CC)=NO2)=O,1.8050858655278421
-O=C(OCCC)NCCCN(C)C.[H]Cl,3.0347765817059753
-C[N+]1(C)CCCCC1.[Cl-],4.570309399255547
-ClC1=CC=C(C=C(C)C=N2)C2=C1C(O)=O,3.3387517363764943
-ClC1=C(CC(C3(CC3)Cl)(O)CN2N=CNC2=S)C=CC=C1,2.178589749473798
-COC(/C(C(C=CC=C2)=C2COC1=C(C)C=CC=C1)=N/OC)=O,2.4002085592886893
-OC(CNCP(O)(O)=O)=O,5.559726007239
-[O][N](N=C(NC)NCC1COCC1)=O,4.900819965040488
-OC(C1=NC(Cl)=CC(N)=C1Cl)=O,4.830587434212229
-FC(F)(F)OC(C=CC=C2)=C2S(NC(N1C(N(C)C(OC)=N1)=O)=O)(=O)=O,2.5233463155295692
-OC1=C(C2=CC=CC=C2)C=CC=C1,5.875192118782284
-O=S(NC1=NN2C(N=C(OC)C=C2OC)=N1)(C3=C(OC)N=CC=C3C(F)(F)F)=O,2.302288500094267
-CC(C)OC(NC(C(C)C)C(NC(C1=CC=C(Cl)C=C1)CC(OC)=O)=O)=O,2.5070128670931195
-OC(CNCP(O)(O)=O)=O,7.180326992327815
-O=S(C1=C(S(CC)(=O)=O)N=C2N1C=CC=C2)(NC(NC3=NC(OC)=CC(OC)=N3)=O)=O,2.7556956072872962
-[O-]P(OCC)([H])=O.[O-]P(OCC)([H])=O.[O-]P(OCC)([H])=O.[Al+3],3.6853523538557287
-O=S(C1=C(C(N(C)C)=O)C=CC=N1)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O,5.08765706618306
+SMILES,LOAEL_mmol_kg_bw_day
+C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+],7.531899781214326
+O1C(=O)C(O)=C(O)C1C(O)CO,17.323010613197102
+C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,1.119409718240544
+c(cccc1)(c1)C(C)C,3.8438632722857955
+O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,2.1556100397968727
+O=C(OCC)c(c(ccc1)C(=O)OCC)c1,19.95615854702247
+O=C(OC(OC(OC1C)C)C1)C,0.7175892491582392
+Oc(c(ccc1)C)c1C,0.04911414454620167
+Oc(ccc(c1C)C)c1,0.1145996706078039
+O=C(OCC)C=C,2.477130986890983
+c(cccc1)(c1)CC,3.843074459567654
+OCCO,4.027850816139244
+c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,8.919866912731305
+O=C,2.73096831477274
+O=C(O)C=CC(=O)O,9.313172081918696
+OCC(O)CO,74.73899985905678
+O=C(OC)c(ccc(O)c1)c1,9.858865736182537
+O=C(OCCC)c(ccc(O)c1)c1,8.324062177858794
+CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,1.3277652171188237
+OC(C(CCC1C)C(C)C)C1,3.7948308388559964
+O=C(O)C(=C)C,2.8807316686731115
+O=C(OC)c(c(O)ccc1)c1,2.366127776683809
+Oc(cccc1)c1,3.655248831064175
+O=C(OCCC)c(cc(O)c(O)c1O)c1,4.071644352421931
+OCC(O)C1C(O)=C(O)C(=O)O1,8.82332300652517
+c(cccc1)(c1)C=C,0.20163396483810905
+O=Cc(occ1)c1,0.624453213155231
+NCCNc1cccc2ccccc12,0.4241543329029509
+CN(C)(C)CCCl,2.2427665071284903
+O=C(Nc(ccc(c1)C(=O)CCl)c1)C,7.465334624174738
+c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,0.09027148189044054
+CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),0.03228091610123117
+O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3,4.308389780762046
+O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,0.9453881078267568
+Cc1cccc(CC)c1N(C(=O)CCl)COCC,0.18534506246313948
+C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+],0.46919094173712006
+CCc1cccc(CC)c1N(COC)C(=O)CCl,0.05560351873894184
+O=C(Nc(ccc(OCC)c1N)c1)C,6.1010029534002825
+Oc(ccc(N)c1)c1,6.286318149278613
+CC(N)CC(=CC=C1)C=C1,0.036980547196719206
+O(c(ccc(c1)C=CC)c1)C,2.3211612715861247
+COc1ccc(N)cc1,3.8488877932280037
+O=C(O)c(c(N)ccc1)c1,20.060380944519448
+Clc2cccc(c2)c1ccccc1,0.021202965065040626
+O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O,0.4994850207500349
+n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3,0.009924832004782804
+COC(=O)NS(=O)(=O)c1ccc(N)cc1,0.7817895162025876
+S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.0011344859332252924
+CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246
+CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,0.08510674803234901
+O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O,1.009963174498295
+c(c(cccc1)c1)(cccc2)c2,1.6211890708511503
+BrC(Cl)Cl,0.7935120501519148
+ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),0.034377949341570596
+O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,0.07752660703214034
+CC1=C(SCCO1)C(=O)Nc2ccccc2,0.1274956638724717
+ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.0006588923229380624
+O=C(O)CCl,0.317470328693963
+ClC(=CC=C1N)C=C1,0.047032433723070206
+CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,0.026531991066147967
+n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl,0.06987675250196507
+OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO,1.2093346835379808
+S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,0.0022052807653206367
+CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C,0.013712205220154254
+C(C1C2C(C(O)C(O1)OC8C(OC(OC7C(OC(OC6C(OC(OC5C(C(C(OC4C(C(C(OC3C(C(C(O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)C(C6O)O)CO)C(C7O)O)CO)C(C8O)O)CO)O)O,1.4097112541302337
+n1c(N)nc(N)nc1NC2CC2,0.09026150563412319
+COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,1.5061863289853148
+O=C(O)C(Cl)(Cl)C,0.1970361896096669
+Nc1cc(N)c(O)cc1,0.2013846888993215
+FC(F)(Cl)Cl,1.2405561628307704
+ClCCl,0.5887022388817106
+O=P(OC)(OC)OC=C(Cl)Cl,0.010408382386229365
+OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,0.05398319600278186
+ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,0.0001312648375209092
+CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3,0.49533572071941767
+O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.025749696789273527
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704
+O=C(NC)CSP(OC)(OC)=S,0.001090477150926923
+COc1ccc(N)c(OC)c1,1.8018201517132568
+COP(=O)OC,0.9086866261501474
+CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1,0.1866762157041476
+CN(C)C(=O)C(c1ccccc1)c2ccccc2,0.1253592168358431
+N(c(cccc1)c1)c(cccc2)c2,0.1831908345016181
+C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,0.002984821462389602
+CCOP(=S)(OCC)SCCSCC,0.00036442614798427517
+NC(=S)NNC(N)=S,6.303842268414009
+O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,0.02574063309087087
+O=P(O)(O)CCCl,1.0381053884590363
+O=C(OCC)C(O1)C1(c(cccc2)c2)C,0.8485352051922984
+COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3,0.050108966959550236
+CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,0.07591497971688389
+c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.004971041792562443
+S=P(OCC)(Sc1ccccc1)CC,0.006414179135682054
+n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC,0.06453419527613821
+C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.017192183580611947
+O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O,0.006753217705640206
+O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2,0.19816672003956992
+n(c(c(ccc1)cc2)c1O)c2,0.9851335765350275
+c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,0.13459866849613178
+COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2,0.15252975563710267
+n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC,0.7529208210920754
+CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,0.1513509494941276
+CN(C)(CCC1)CC1,1.3133857473480115
+O=P(SCCCC)(SCCCC)SCCCC,0.003974424546249488
+COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,0.22374845318219344
+S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.006615259485207122
+CNC(=O)ON=C(C)SC,0.061648442359631114
+COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O),0.0009498211030948742
+O=C1N(N)C(SC)=NN=C1C(C)(C)C,0.06999926640768805
+COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,0.005252325112411575
+OC(C(N)C1O)C(C)OC1(C)OC(CC(C)(C(C2O)C(O)=O)OC(O)(C2)CC(O)CC(C)(O3)C3C=C4)C=CC=CC=CC=CCC(C)OC4=O,0.10172294366080416
+O=N(=O)c(ccc(c1N)C)c1,0.05257947683683445
+O=N(=O)c(c(N)ccc1N)c1,0.5681125108300529
+O=C(O)C(=C(N)C=C1N(=O)=O)C=C1,6.506215164982792
+O=N(=O)c(c(c(ccc1)cc2)c1)c2,0.952831491808421
+c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2,0.5482080783455129
+CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C,0.01448347496337274
+CNC(=O)ON=C(SC)C(=O)N(C)C,0.02280382932847922
+CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,0.012016729209736626
+Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl,0.037546481605565646
+NC(=N)NC(=N)NCCc1ccccc1,0.35564719019232227
+COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),0.06302765174348351
+CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,0.041042640567373466
+ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl,0.0018377077252927285
+O=C(OC(=O)c1cccc2)c12,8.000509872156579
+Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl,0.24848916516834604
+CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,0.008187766847509327
+Nc3ccc2cc1ccc(N)cc1nc2c3,0.22461542255370148
+CCC(=O)Nc1ccc(Cl)c(Cl)c1,0.09170952329114665
+Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,0.07305234130123987
+O=C(N)c(nccn1)c1,6.408762052980724
+Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1,6.729846937340625
+CCC(O)(C)C#C,0.4687038301254292
+CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC,0.027053999376946393
+O=C(NS(=O)(=O)c1cccc2)c12,19.66323569952698
+c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C,0.4534134152107278
+n(c(nc(n1)NCC)NCC)c1Cl,0.024794616275543167
+O=[S](NC1CCCCC1)(=O)[O-].[Na+],17.900880706433757
+O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC,19.866710908558982
+O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC,16.727105323218392
+O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2,0.1185642260256668
+CCNc1nc(NC(C)(C)C)nc(SC)n1,0.06214876624755196
+Oc(c(cc(c1)C(C)(C)C)Cl)c1,1.1697007223226876
+C(C(Cl)Cl)(Cl)Cl,0.6434343954290421
+COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,0.2732525485855328
+CCN(CC)C(=O)SCc1ccc(Cl)cc1,0.019396419126203733
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566
+N(C(=S)SSC(N(C)C)=S)(C)C,0.06238747379310184
+c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C,4.230630449818821
+Cc1cc(N)ccc1NOS(O)(=O)=O,0.8431459792705229
+C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.004511229623452476
+O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1,0.03914162418169542
+FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,0.1193036069506878
+Cc1cc(C)c(N)cc1C,0.46595489467866197
+CC(O)(C(O)C(O1)C)CC1(C)OC(C(C)O2)C(C(O)C2(C)OC(C(C)C(O)CC(=O)OC(CC)C3COC(C(OC)C4OC)OC(C)C4O)C(CC=O)CC(C)C(=O)C=CC(=C3)C)N(C)C,0.5295750507618869
+c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O),0.25479642918707424
+O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12,0.0006203550142861557
+COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O,0.546052144921948
+CC(C(=O)O)OC1=CC(=CC=C1)Cl,0.4984573741185779
+P12P3P1P23,11.881024454247726
+C(CO)O,6.44456130582279
+CCCCOCC(C)OCC(C)O,0.6726932978936081
+C(CO)O,32.22280652911395
+C(CO)O,14.822491003392418
+[O-][As](=O)([O-])[O-],0.044990181342823746
+[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,0.007657523838454347
+N(C(=S)SSC(N(C)C)=S)(C)C,0.04783039657471141
+COP(=O)(N)SC,0.006377136181192296
+N(C(=S)SSC(N(C)C)=S)(C)C,0.02275063210988447
+COP(=O)(NC(=O)(C))SC,0.1910836440808347
+C1=CC=C(C=C1)NC(=O)NC2=CN=NS2,0.13620822278144273
+CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C,0.0014476216329334154
+CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC,0.02821118623185781
+CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,0.004928609097226672
+NC(CCCC1)C1,0.5898716318329822
+CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,0.09868947363194906
+ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.0012201709684038192
+CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,0.5120902983161549
+OC(=O)CNCP(O)(O)=O,5.914602135360638
+C1CNC(=S)N1,0.0022514113902230405
+O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,0.025090939601491648
+C1=CC=C2C(=C1)NC(=S)S2,4.484270077422418
+CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,0.028523647387248163
+c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl,0.0010183220720957982
+COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,0.36163948246786254
+C1=CC(=CC=C1Cl)Cl,2.0407891160090657
+CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.340158076742021
+COP(=O)(OC)OC=C(Cl)Cl,0.009729574839301364
+CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,0.001442007505168395
+CNC(=O)N(C)c1nnc(s1)C(C)(C)C,0.1751969016077557
+CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,0.7386866446932013
+CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,0.03828744186371015
+CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.028782768433509572
+C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl,0.015042627044387032
+O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2,0.056582904287311254
+O=C(N(C)C)Nc(ccc(c1)Cl)c1,0.6292491939569526
+O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12,0.3326798171006209
+CCc1cccc(C)c1N(C(C)COC)C(=O)CCl,0.5285529966699751
+C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,0.022620602193004043
+CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,0.005193343612552968
+C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.015816808894162992
+COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl,0.15549919159080278
+C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,2.7404023436797774e-05
+CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.06389160712181856
+CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21,0.36852210915226874
+ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.0006696708996117783
+CC(=CC(=O)NC)OP(=O)(OC)OC,0.0020164586039868883
+CC(C)C1(C)N=C(NC1(=O))c3nc2ccccc2cc3C(=O)(O),0.06423944765895072
+CC(C)Nc1nc(Cl)nc(NC(C)C)n1,0.21766590408142725
+CC(C(=O)O)(Cl)Cl,0.3497269961122948
+CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.017269661060105742
+O=C(NC)CSP(OC)(OC)=S,0.02180954301853846
+C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9565721591442926e-05
+COC(=O)C1=CC=CC=C1C(=O)OC,10.299509743336218
+CCOP(=S)(OCC)SCSC(C)(C)C,0.0001733519259052264
+CCC(C)SP(=O)(OCC)SC(C)CC,0.0009245829520661433
+CCOP(=S)(OCC)SCSC(C)(C)C,0.006934077036209056
+C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl,0.016019730669239306
+O=C(O)C(C(C(=O)O)C(O1)CC2)C12,0.6177415369409439
+O=C(Oc(c(OC(C1)(C)C)c1cc2)c2)NC,0.022598624918870935
+Oc(c(c(c(c1)Cl)Cl)Cc(c(c(cc2Cl)Cl)Cl)c2O)c1Cl,0.012287924553322883
+CC1(CON(C1=O)CC2=CC=CC=C2Cl)C,0.08969617860069455
+CCC(C)N1C(=O)C(=C(NC1=O)C)Br,0.23935747721355113
+CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,0.0067481385934503825
+CNC(=O)OC1=CC=CC(=C1)N=CN(C)C,0.056495719658295813
+CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C,0.1730416993562668
+CCOP(=S)(CC)SC1=CC=CC=C1,0.020298035239500172
+CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O,0.006347661308292605
+N1CC(C)(C)CNC1=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc3ccc(C(F)(F)F)cc3,0.010111728942243584
+CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F,0.010985502766340648
+CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C,0.034764112883573416
+S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.002646103794082849
+CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,0.04102878665011248
+S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.0070905370826580775
+CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F,0.19051986050321804
+O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,0.16647322477947293
+CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,0.04519647299825149
+O=C(ON=CC(SC)(C)C)NC,0.0005255875464343458
+ClC(Cl)(Cl)CC1(OC1)c2cc(Cl)cc(Cl)c2,0.09362507489225783
+CCC1CCCC(C(C(=O)C2CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5CC(C(C(C5OC)OC)OC)C)C)OC6CCC(C(O6)C)N(C)C,0.03269690443692089
+CC(C)(C)C(=NOC(=O)NC)CSC,0.027483045022449526
+CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl,0.15245767876475944
+CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C,0.7543614918373561
+C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,0.03331771398901528
+CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC,0.9949124950582696
+CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C,0.20422574060250331
+C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl,0.1403669879303106
+CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl,0.03336499327732185
+CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC,0.00904300899921393
+CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C,0.05279126047017867
+CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C,0.1734054330003024
+COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl,0.009301369775521361
+CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2,0.11151045196043953
+CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl,0.029112705155716945
+CC(C)=CC3C(C(=O)OCc2coc(Cc1ccccc1)c2)C3(C)C,0.3693416417277341
+CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC,0.03566479582586673
+CC1=CC(=C(C(=C1)OC(=O)NC)C)C,0.30635114568601185
+CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C,0.5466515334085721
+CC1=C2C(=CC=C1)SC3=NN=CN23,0.16381576159162972
+CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,0.27784628232227476
+CCCN(CCC)C(=O)SCC,0.047538995974292175
+CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC,0.14816176662421726
+COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.013473309158983109
+COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC,0.11937399144446861
+CCSC(=O)N(CC(C)C)CC(C)C,0.4600420791288938
+CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1,0.03773457509937652
+CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C,0.42802021191337764
+CC1=CC(=CC(=C1C)C)OC(=O)NC,0.05174850433885335
+CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl,0.0029165972759564764
+C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O,0.22990526799413355
+C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,0.009938002763559809
+C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],0.423248605734443
+CCCC(=NOCC)C1C(=O)CC(CC1=O)CC(C)SCC,0.05056765552287047
+ClC2(Cl)C4(Cl)C1(Cl)C5(Cl)C(Cl)(Cl)C3(Cl)C1(Cl)C2(Cl)C3(Cl)C45Cl,0.0012831252531881078
+CCN(C1CCCCC1)C(=O)SCC,0.013930451940080113
+CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl,0.5494924735209582
+C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F,1.9605490478397496
+CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C,0.316253365684832
+C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br,0.017185416964361586
+C1=NNC(=N1)N,0.029733601205328832
+C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,0.06822190749765324
+C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl,0.008246440044818412
+FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,2.982590173767195
+CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,0.24800936112986982
+C1=CC(=C(C(=C1)Cl)C#N)Cl,0.014533918736325764
+C1C(O1)COC2=CC=CC=C2C3=CC=CC=C3,2.209744922072461
+CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,1.1967534090558043
+O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,0.10642121227099519
+C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl,3.127347059508829
+CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl,0.13932359364492994
+CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],0.5690227874227859
+C1=CC=C(C=C1)C2=CC=CC=C2O,5.875192118782284
+O=C(N(C)C)Nc(cccc1C(F)(F)F)c1,0.06459882942614491
+C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl,0.00433075312836283
+Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,0.01991156926953532
+CC1=CC(=C(C=C1NC(=O)C)NS(=O)(=O)C(F)(F)F)C,0.08894826507859208
+C(=C(I)I)(I)I,0.09404873168890004
+C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F,0.0001372533562906347
+O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,0.026813159469657157
+CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,0.08101639130242413
+CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3,0.03201059303080734
+CC(C)N(C(=O)CCl)c1ccccc1,0.10865048725491992
+CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C,1.913681483026602
+CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,0.05566320606558952
+CN1CN(C(=S)SC1)C,0.18486987933542975
+ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.18015976856532
+ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,0.0005137200498000217
+CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O,0.046003238627999404
+CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],0.08392957349588569
+C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,0.11875847044790469
+CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O,0.05165383561566402
+CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,0.011824026606519262
+C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,0.19876005527119617
+C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],0.7245881151318344
+CC1=C(C=C(C=C1C(=O)N)[N+](=O)[O-])[N+](=O)[O-],0.027758250773633555
+CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F,1.5465050300849357
+OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,0.006747899500347733
+O=P(O)(O)CCCl,3.0866333550182015
+CN(C(=O)NC1=CC=C(C=C1)Br)OC,0.048243951057630914
+CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC,0.0832475217878744
+CC(C)(C)C1=NN=C(S1)N2C(CN(C2=O)C)O,0.19506513302817866
+S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,0.004686221626306353
+COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(OC)nc(C)n2,0.031614325062739264
+C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,0.004173898399328111
+CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-],0.001659247904766673
+COc1c(Cl)ccc(Cl)c1C(=O)(O),0.520273850439093
+CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,0.004948543461552866
+C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl,0.007943029289634557
+c1ccc2nc(NC(=O)OC)n(C(=O)NCCCC)c2c1,0.3961177430023906
+CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],0.05583516191627437
+CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O,0.07409262028018154
+CCNC(=O)NC(=O)C(=NOC)C#N,0.15289185096526225
+CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],0.11058877880543937
+CC1=NC=C(N1CCO)[N+](=O)[O-],0.8764039114257128
+O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,1.6860133324539086
+CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,0.2853292217012047
+CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O,0.014958135679074535
+CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O,0.15327033840680634
+C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.001017899767409903
+C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,0.03374687200243409
+CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C,0.0073074288460468996
+CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3,0.05566064749641608
+CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,0.0524579222415799
+CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,0.005005200069191886
+C1=CC(=CC=C1C(CN)O)O,1.6320834707547616
+CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O,0.17965983350851364
+c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,0.06174515112035177
+CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],0.16929970598735858
+C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl,0.6459733503975151
+CCCCC1=C(NC(=NC1=O)NCC)C,0.1194525860672606
+n(c(nc(n1)NCC)NCC)c1Cl,0.026282293252075754
+FC(F)(F)C(C=C1N(=O)=O)=CC(N(=O)=O)=C1N(CC)CC(C)=C,0.0375078950368263
+C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3,0.0760257762657501
+CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],0.11395676083924232
+CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl,0.02487724874434851
+CCC1=C(C(=CC=C1)CC)N(CNC(=O)C)C(=O)CCl,0.21058487877925733
+NC(=N)NCCCCCCCCCCCC(OC(=O)C),0.10160268068512719
+C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl,1.743505808935165
+CC(C)C(C(=O)OC(C(#N))c2cccc(Oc1ccccc1)c2)c3ccc(Cl)cc3,0.05953797389131243
+CC(C)C1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C(C)C)O,0.08001387248515598
+CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],0.1185590456888386
+CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl,0.17813968959673715
+CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,0.04563372244789605
+CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC,0.8611255282660666
+CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2,0.14136381415796706
+CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,0.013290157156772887
+Clc1ccccc1c2nnc(c3ccccc3Cl)nn2,0.06597478470118634
+CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2,0.03318543029523152
+CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl,0.1603572605822803
+c1(O2)c(CC2(C)C)cccc1OC(=O)N(C)SN(CCCC)CCCC,0.06569530810416269
+CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F,0.007825509706097071
+COC1=CC(=C(C=C1Cl)OC)Cl,0.6037074787089276
+CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C,0.039841737145637234
+n(c(nc(n1)NC(C)C)NCC)c1Cl,0.11591071091933607
+CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O,0.13506940531624406
+CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),0.1372145060102149
+c1cc(OC(F)(F)F)ccc1C(O)(C(C)C)c2cncnc2,0.038746408312020406
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.07768900686568829
+C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,0.34563108073944815
+CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],0.014397200032537671
+CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],0.10827828411229923
+CCSC(=O)N1CCCCCC1,0.07907000434271044
+CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C,0.13618183361575933
+ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),0.04297243667696324
+COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F,0.2989300503468667
+CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,0.08452667530010859
+CC1=C(C=CC(=C1)Cl)OCC(=O)O,0.019938294964743114
+COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC,0.15431812608561873
+C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl,0.00694452873492003
+[O-]Br(=O)=O,0.047692690196102956
+OP(=O)OCC,3.6347465046005896
+COP(N)(=O)SC,0.000708570686799144
+CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.004944661980269876
+CCOP(=S)(OCC)SCCSCC,0.00014577045919371006
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027
+O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC,4.047856676081442
+CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,0.03408246361134649
+[C@@]14([C@@H]5OCC1=CC=C[C@@H]([C@H](O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)OC)C(=CC[C@@H]6C[C@H](OC([C@@H]4C=C([C@H]5O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)C)O,0.002290749011702154
+O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,0.14566407168203882
+S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.004134537178254452
+C(#N)Cl,1.1387594679715767
+C(#N)Br,1.1517974649126617
+C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,0.0007052459522690667
+c(cccc1)(c1)C(C)C,2.7539366734341955
+CCCN(CCC)C(=O)SCC,0.13205276659525605
+NC(CCCC1)C1,0.6049965454697254
+ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.014642051620845831
+CC(C)OC(=O)NC1=CC(=CC=C1)Cl,4.680316153484042
+COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,0.030123726579706293
+COC(=O)C1=CC=C(C=C1)C(=O)OC,0.6437193589585136
+N(C(=S)NC1)C1,0.0024471862937206963
+O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,0.010036375840596658
+c(cccc1)(c1)C=C,2.736460951374337
+COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2,0.655542030995076
+C1=CC(=CC=C1N)Cl,0.09798423692306293
+FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2,0.02778703580061686
+C(Cl)(Br)Br,0.13683526627950768
+C=C(Cl)Cl,0.14441434207714035
+C(C=CCl)Cl,0.045958425107502164
+COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,0.1366262742927664
+Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1,0.21902317939829427
+O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2,1.504675539130048
+O=C(NCCCC1)C1,1.10465364954589
+c(cccc1)(c1)Cl,1.0661274430976688
+C(Cl)(Cl)Cl,0.502606685808163
+ClCCl,0.6190792744080069
+C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,0.000328162093802273
+OCCO,16.111403264556976
+O=C(C=C(CC1(C)C)C)C1,1.295160023171064
+C(F)(Cl)(Cl)Cl,2.540618964665013
+CCc1cccc(CC)c1N(COC)C(=O)CCl,0.05189661748967905
+c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,0.011824026606519262
+n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC,0.30133493788161053
+O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.02510595436954169
+c(cccc1)(c1)CC,2.741016342485753
+O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,0.1348810665963127
+Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2,0.0026615073878255148
+C#N,1.1470716002092851
+ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F,0.10827828411229923
+c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,0.1687700797289615
+O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,0.12992280391195832
+CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.019100264469901956
+C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.06245761469536169
+C(=C)Cl,0.020800592400871575
+C1CCC(=O)CC1,9.272184465524795
+CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,0.07154653735936956
+C1=CC(=O)NNC1(=O),4.460830164062196
+CCSC(=O)N1CCCCCC1,0.010677920910561842
+C(C(Cl)(Cl)Cl)(O)O,0.8161882413029702
+ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,6.421500622500271e-05
+Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2,0.02764719470135984
+c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2,0.03407493882440353
+CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.008805487227420639
+CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O,0.06073132568962639
+C[N+](C)(C)CCCl,1.0602168942789227
+CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,0.2389478027971563
+CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3,0.15801925526767843
+N(c(cccc1)c1)c(cccc2)c2,0.14773454395291782
+CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,0.044873074905021335
+CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl,0.9662594125910484
+C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,0.443217671652664
+C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2,0.2690918752347788
+C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N,0.053436074592710235
+C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl,0.0664943030028045
+COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl,0.006820319755914397
+CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,1.1807966969350603
+CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C,1.1154252951100516
+C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F,0.07306609422899836
+CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C,0.051834835094095484
+CC(C)(C)C1=C(C=CC(=C1)O)O,1.3536524792656537
+CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F,0.14692519722320194
+COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC,0.02320682656135787
+CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2,0.02848365588181601
+C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,0.05706818876652619
+CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC,0.08603044408485085
+C1CC1NC2=NC(=C(C(=N2)N)C#N)N,0.11566455596376966
+C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,0.002933359023382885
+C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,0.020248123201460456
+CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,0.05522147585284508
+C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,0.08906885283592852
+CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C,0.005601647965290344
+C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,0.006341300659739408
+c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,0.05047450068604942
+CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.012988179839533329
+CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,0.29547465787728056
+Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,0.2805209905967611
+C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,0.1490700414533971
+CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3,0.0690593023384914
+CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,0.0542125521232289
+CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3,0.4356352632556343
+CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,0.3880867710275115
+CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,0.3550120362604561
+c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,0.018918442570430818
+CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.013815728848084595
+CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.02763145769616919
+ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.12010651237688001
+ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.0006100854842019096
+ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,0.0002625296750418184
+C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,0.000656324187604546
+C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,0.016160652565775233
+CCC(=O)Nc1ccc(Cl)c(Cl)c1,0.3484961885063573
+C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],0.47403843842257615
+C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,0.007126617932723449
+O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,0.16860133324539087
+CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,0.00027647194701359843
+CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,0.033936422812922216
+Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,0.013539867103284017
+COP(=O)(NC(=O)(C))SC,0.013648831720059621
+CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl,0.004171650398342553
+CCOP(=S)(OCC)SCCSCC,0.0008017375255654054
+O=P(O)(O)CCCl,0.08304843107672291
+CCCSP(=O)(OCC)SCCC,0.011141416681473747
+CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.005603950244305859
+COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.0025868753585247565
+OC(=O)C(N)CCP(C)(=O)O,0.019323475195614302
+OC(=O)CNCP(O)(O)=O,1.7743806406081915
+CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,1.0897268363577188
+COP(N)(=O)SC,0.002054854991717517
+CC(=CC(=O)OC)OP(=O)(OC)OC,0.001561466365033004
+CCOP(=S)(OCC)SCSCC,0.0006144925612602997
+CCOP(=S)(OCC)SCSC(C)(C)C,0.0002080223110862717
+S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.00813048252144793
+CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,0.002852364738724816
+CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,0.019057288509276463
+CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC,0.0015395577035464635
+S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.005292207588165698
+CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,0.0054376113486863924
+COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),0.02836244328456758
+CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C,0.010713392485187262
+CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,0.004149212048673449
+O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,0.2981792578159244
+CC1=CC(=CC(=C1SC)C)OC(=O)NC,0.041276958181115306
+CNC(=O)ON=C(C)SC,0.12329688471926223
+CCCOC(=O)NCCCN(C)C,3.611885866531256
+COC(=O)NC1=NC2=CC=CC=C2N1,0.3922867840256219
+CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,0.051618595485714625
+CNC(=O)CCSCCSP(=O)(OC)OC,0.001879329112916984
+N(C(=S)SSC(N(C)C)=S)(C)C,0.04990997903448147
+C1=NNC(=N1)N,0.059467202410657664
+CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),0.17563456769307506
+C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3,0.0008571117562305596
+O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.022530984690614337
+N(C(=S)NC1)C1,0.012235931468603481
+C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,0.06559798797851273
+CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,0.07537743365466734
+C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,0.35125671098854394
+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,10.50761860949369
+CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl,0.015081279803436631
+CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,0.13990757146198934
+C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,0.03679735812631385
+CC1=NC=C(N1C)[N+](=O)[O-],0.10628650675790867
+CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,0.07234386441112595
+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,0.0011109849279118543
+COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC,0.08959030532555236
+CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,1.531109972815908
+COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,0.006342219438128827
+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,0.33750750616693714
+C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,0.09163218547527233
+CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,0.023460058312320942
+C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,0.056422615793681234
+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,0.0027774623197796356
+COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.001616797099077973
+C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.027507493728979118
+C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.013753746864489559
+CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,0.058364575374860554
+C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],1.159340984210935
+c(cccc1)(c1)C=C,3.8406469492973154
+[O-][N+]2=NC(N3C=CN=C3)=NC1=CC=C(Cl)C=C12,0.050000000745058
+ClC(C=C(C=C1Cl)C(F)(F)F)=C1N2N=C(C(S(C(F)(F)F)=O)=C2N)C#N,0.059000000357628
+CC(C(O)=O)OC2=CC=C(C=C2)OC1=C(Cl)C=C(C(F)(F)F)C=N1,0.100000001490116
+S=P(OCC)(OCC)SCSC(C)(C)C,0.100000001490116
+CCSCSP(OCC)(OCC)=S,0.159999996423721
+CC(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(OC)=O,0.200000002980232
+S=P(OC)(OC)SCC(NC)=O,0.200000002980232
+S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1,0.200000002980232
+O=P(OC)(OC)SCCS(CC)=O,0.219999998807907
+O=P(OCC)(SC(C)CC)SC(C)CC,0.222000002861023
+O=P(SC)(OC)N,0.289999991655350
+CCS(CCSP(OC)(OC)=O)(=O)=O,0.300000011920929
+O=P(OC)(OC)SCCSCC,0.349999994039536
+O=P(OC)(OC)O/C(C)=C/C(OC)=O,0.349999994039536
+O=C1N(P(OCC)(SC(C)CC)=O)CCS1,0.379999995231628
+CS(C(C=C2Cl)=CC=C2C(C(C(CCC1)=O)C1=O)=O)(=O)=O,0.400000005960464
+O=P(OCC)(OC1=CC=C(SC)C(C)=C1)NC(C)C,0.460000008344650
+O=C(C2=CC=C(S(=O)(C)=O)C=C2[N+]([O-])=O)C1C(CCCC1=O)=O,0.479999989271164
+O=P(SCCC)(OCC)SCCC,0.500000000000000
+S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1,0.500000000000000
+S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1,0.550000011920929
+S=P(OC)(OC)SCN1C(SC(OC)=N1)=O,0.639999985694885
+S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1,0.720000028610229
+N4(N=CN=C4)[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.790000021457672
+CC2(C)OC1=CC=CC(OC(NC)=O)=C1O2,0.800000011920929
+O=[N+]([O-])C(Cl)(Cl)Cl,1.000000000000000
+S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC,1.000000000000000
+ClC1=CC(Cl)=C(OP(OC)(OC)=S)N=C1Cl,1.000000000000000
+O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,1.000000000000000
+CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O,1.000000000000000
+FC(F)(F)C1=CC=C(N[C@@H]([C@H](C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C(Cl)=C1,1.000000000000000
+O=C(O)COC1=NC(Cl)=C(Cl)C=C1Cl,1.000000000000000
+O=C(CCC1)C(C(C2=CC=C(S(=O)(C)=O)C(COCC(F)(F)F)=C2Cl)=O)C1=O,1.049999952316280
+C(C(CCl)O)O,1.100000023841860
+O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1,1.169999957084660
+FC(F)(F)C(S2)=NN=C2OCC(N(C(C)C)C1=CC=C(F)C=C1)=O,1.200000047683720
+S=P(OCC)(OCC)OC(C=C2)=CC1=C2C(C)=C(Cl)C(O1)=O,1.220000028610230
+ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,1.240000009536740
+CCOP(OC2=NN(C=N2)C1=CC=CC=C1)(OCC)=S,1.299999952316280
+O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,1.389999985694890
+O=P(OCC)(OCC)O/C(C1=CC=C(Cl)C=C1Cl)=C/Cl,1.500000000000000
+CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C,1.500000000000000
+ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,1.590000033378600
+CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],1.600000023841860
+O=C(N(C)C)NC1=CC(Cl)=C(Cl)C=C1,1.700000047683720
+O=P(OCC)(OC1=CC=C(SC)C(C)=C1)NC(C)C,1.700000047683720
+CC(CC2=CC=C(C(C)(C)C)C=C2)CN1CC(OC(C1)C)C,1.700000047683720
+ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,1.700000047683720
+S=P(OC)(OC)SCN1C(SC(OC)=N1)=O,1.720000028610230
+S=P(OCC)(OCC)SCSP(OCC)(OCC)=S,1.799999952316280
+S=P(OC)(OC)SCN1C(C(C=CC=C2)=C2C1=O)=O,1.799999952316280
+CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C.CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,2.000000000000000
+OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1,2.000000000000000
+O=C(N(OC)C)NC1=CC=C(Cl)C=C1,2.000000000000000
+S=P(OC)(OC)OC1=NC(N(CC)CC)=NC(C)=C1,2.099999904632570
+OC(C1=CC=C(Cl)C=C1)(C2=CC=C(Cl)C=C2)C(Cl)(Cl)Cl,2.200000047683720
+O=P(OC)(OC)O/C=C(Cl)\Cl,2.299999952316280
+O=C(SCC1=CC=CC=C1)N(CCC)CCC,2.299999952316280
+O=P(SCCC)(OCC)SCCC,2.440000057220460
+O=P(SC)(OC)NC(C)=O,2.500000000000000
+O=C(N(C1=C(CC)C=CC=C1CC)COC)CCl,2.500000000000000
+NC1=NNC=N1,2.500000000000000
+NC#N,2.500000000000000
+CC1(C)C(/C=C(Br)/Br)C1C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O,2.500000000000000
+CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O,2.500000000000000
+OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1,2.500000000000000
+O=C(OC(C#N)C3=CC(OC4=CC=CC=C4)=C(F)C=C3)C(C(C)2C)C2/C=C(Cl)/C1=CC=C(Cl)C=C1,2.500000000000000
+CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],2.500000000000000
+S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1,2.500000000000000
+N#C/N=C1SCCN/1CC2=CC=C(Cl)N=C2,2.500000000000000
+CN(C)C(S[Zn]SC(N(C)C)=S)=S,2.500000000000000
+C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1,2.549999952316280
+S=P(OC)(OC)SCN1N=NC(C=CC=C2)=C2C1=O,2.700000047683720
+O=C(OC(C)1C=C)N(C2=CC(Cl)=CC(Cl)=C2)C1=O,2.700000047683720
+O=C2C(N)=C(Cl)C(C1=CC=CC=C12)=O,2.890000104904170
+O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl,2.900000095367430
+[N+]12=CC=CC=C1C3=[N+](C=CC=C3)CC2,2.910000085830690
+O=C(OC(C)(C)C)C1=CC=C(CO/N=C/C2=C(OC3=CC=CC=C3)N(C)N=C2C)C=C1,3.000000000000000
+CCNC1=NC(NC(C)C)=NC(Cl)=N1,3.099999904632570
+O=C(OCC)NC1=CC=CC(OC(NC2=CC=CC=C2)=O)=C1,3.200000047683720
+N#CC(C(Cl)=CC=C1)=C1Cl,3.200000047683720
+CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N,3.200000047683720
+N#CC1=C(Cl)C(Cl)=C(Cl)C(C#N)=C1Cl,3.299999952316280
+FC(C(F)(OCC(C2=CC=C(C=C2Cl)Cl)CN1C=NC=N1)F)F,3.400000095367430
+N#CC1=CC(F)=C(OC2=CC=C(OC(C)C(OCCCC)=O)C=C2)C=C1,3.440000057220460
+CN(CN1C)CSC1=S,3.599999904632570
+OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1,3.599999904632570
+ClC1=CC=C(C2=NN(C(N(C(OC)=O)C4=CC=C(OC(F)(F)F)C=C4)=O)COC(C(OC)=O)2C3)C3=C1,3.599999904632570
+O=C(OC(C(C)(C)C)=N2)N2C1=CC(OC(C)C)=C(Cl)C=C1Cl,3.599999904632570
+CC1=C(C2=NOCC2)C(S(C)(=O)=O)=CC=C1C(C3=C(O)N(C)N=C3)=O,3.599999904632570
+BrC1=CC=C(NC(N(C)OC)=O)C=C1,3.720000028610230
+C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1,3.750000000000000
+CC(C(OCCCC)=O)OC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1,3.789999961853030
+ClC1=C([N+]([O-])=O)C(NC2=NC=C(C(F)(F)F)C=C2Cl)=C([N+]([O-])=O)C=C1C(F)(F)F,3.819999933242800
+COC(C(NNC(OC(C)C)=O)=C2)=CC=C2C1=CC=CC=C1,3.900000095367430
+[N+]12=CC=CC=C1C3=[N+](C=CC=C3)CC2,3.900000095367430
+ClC1=C([N+]([O-])=O)C(NC2=NC=C(C(F)(F)F)C=C2Cl)=C([N+]([O-])=O)C=C1C(F)(F)F,3.900000095367430
+S=P(OC)(OC)SCN1C(C(C=CC=C2)=C2C1=O)=O,4.000000000000000
+O=C(C(C(C)=N2)=CN1C2=CC(OP(OCC)(OCC)=S)=N1)OCC,4.000000000000000
+CNC(ON=C(SC)C(N(C)C)=O)=O,4.190000057220460
+FC(F)(F)C1=CC=C(C(S(C)(=O)=NC#N)C)C=N1,4.239999771118160
+S=C(S)NC,4.300000190734860
+O=C(N(CC)CC)SCC1=CC=C(Cl)C=C1,4.300000190734860
+CC(C)(C1=CC=C(CCOC2=NC=NC3=CC=CC=C23)C=C1)C,4.500000000000000
+ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,4.699999809265140
+O=C2C1=CC(F)=CC=C1N=C(N4N=CN=C4)N2C3=C(Cl)C=C(Cl)C=C3,4.769999980926510
+CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C,4.900000095367430
+CNC(ON=C(SC)C(N(C)C)=O)=O,4.900000095367430
+ClC1=CC(Cl)=C(OCC(O)=O)C=C1,5.000000000000000
+NC1=NNC=N1,5.000000000000000
+O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1,5.000000000000000
+S=P(OCC)(OCC)OC1=NC(C(C)C)=NC(C)=C1,5.000000000000000
+O=C(N(C1=C(C)SC=C1C)C(C)COC)CCl,5.000000000000000
+O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl,5.000000000000000
+FC1=CC=C(C2(CN4C=NC=N4)C(C3=CC=CC=C3Cl)O2)C=C1,5.000000000000000
+ClC(Cl)(Cl)C1=NSC(OCC)=N1,5.000000000000000
+C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1,5.000000000000000
+ClC1=CC(C(F)(F)F)=CC=C1OC2=CC=C([N+]([O-])=O)C(C(NS(C)(=O)=O)=O)=C2,5.000000000000000
+ClC1=CC=C2C(N=CC(OC3=CC=C(OC(C)C(OCCO/N=C(C)/C)=O)C=C3)=N2)=C1,5.000000000000000
+[S]C(NC(C)CNC(S[Zn])=S)=S,5.000000000000000
+[S]C(NC(C)CNC(S[Zn])=S)=S,5.000000000000000
+C1CNC(=S)NC1,5.000000000000000
+CC(C)(C)C1=CC=C(CSC2=C(Cl)C(N(C(C)(C)C)N=C2)=O)C=C1,5.000000000000000
+CS/C(C)=N/OC(N(SN(C(O/N=C(SC)\C)=O)C)C)=O,5.000000000000000
+CN(CN1C)CSC1=S,5.300000190734860
+CCN(CCCC)C1=C([N+]([O-])=O)C=C(C(F)(F)F)C=C1[N+]([O-])=O,5.400000095367430
+CC1(C)C(/C=C(Br)/Br)C1C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O,5.400000095367430
+CC(C)C1C2CCC1C3=C2C(NC(C4=CN(C)N=C4C(F)F)=O)=CC=C3,5.500000000000000
+O=C(O)C(C)OC1=C(C)C=C(Cl)C=C1,5.500000000000000
+C1CNC(=S)NC1,5.599999904632570
+FC(F)(F)/C(Cl)=C/C1C(C)(C)C1C(OCC2=C(F)C(F)=C(C)C(F)=C2F)=O,5.900000095367430
+S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC,6.000000000000000
+O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,6.000000000000000
+O=C(C2=C1C=CC=C2)C(SC(C#N)=C(C#N)S3)=C3C1=O,6.000000000000000
+FC1=CC=C(C2(CN4C=NC=N4)C(C3=CC=CC=C3Cl)O2)C=C1,6.000000000000000
+O=C(NCCC2=NC=C(C(F)(F)F)C=C2Cl)C1=CC=CC=C1C(F)(F)F,6.000000000000000
+O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC,6.250000000000000
+O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC,6.250000000000000
+O=C1C(/C(CCC)=N\OCC)=C(O)CC(C2CSCCC2)C1,6.400000095367430
+BrC(C3)COC(CN2C=NC=N2)3C1=C(Cl)C=C(Cl)C=C1,6.480000019073490
+CN1N=C(C(Cl)=C1C(NCC2=CC=C(C=C2)C(C)(C)C)=O)CC,6.500000000000000
+CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C,6.800000190734860
+O=C1N(NC3=CC=CC=C3)C(SC)=NC(C)1C2=CC=CC=C2,7.099999904632570
+S=C(SSC(N(C)C)=S)N(C)C,7.300000190734860
+NC1=C(C(OC2=CC=CC=C2)=CC=C1[N+]([O-])=O)Cl,8.000000000000000
+BrC1=CC(C#N)=CC(Br)=C1O,8.000000000000000
+C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl,8.000000000000000
+O=C(OC(C)1C=C)N(C2=CC(Cl)=CC(Cl)=C2)C1=O,8.000000000000000
+FC(F)(F)C(C(F)(F)F)OC(/C=C\C1C(C)(C)C1C(OC(C#N)C2=CC=C(OC3=CC=CC=C3)C=C2)=O)=O,8.100000381469730
+O=C(C(SCCO2)=C2C)NC1=CC=CC=C1,8.199999809265140
+FC(F)(F)OC(C=C2)=CC=C2NC(NC(C1=C(Cl)C=CC=C1)=O)=O,8.449999809265140
+O=C(SC/C(Cl)=C(Cl)\Cl)N(C(C)C)C(C)C,8.600000381469730
+C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1,8.869999885559080
+O=C2C(CCCCCCCCCCCC)=C(OC(C)=O)C(C1=CC=CC=C12)=O,9.000000000000000
+O=C(N1C(C)C)N(C2=CC=CC=C2)CS/C1=N\C(C)(C)C,9.000000000000000
+O=C(CC)NC1=CC(Cl)=C(Cl)C=C1,9.000000000000000
+CON(C(OC)=O)C(C=CC=C3)=C3COC2=NN(C=C2)C1=CC=C(Cl)C=C1,9.000000000000000
+CC(C(O)=O)OC(C=C3)=CC=C3OC2=NC1=CC=C(Cl)C=C1O2,9.399999618530270
+CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C(=CC3C2CC(=O)O1)C)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C,9.500000000000000
+C1=C(SC(=N1)S(=O)(=O)CCC(=C(F)F)F)Cl,9.600000381469730
+CC(C)C(C2=CN=CN=C2)(O)C1=CC=C(OC(F)(F)F)C=C1,9.800000190734860
+CCCCC(C#N)(C2=CC=C(C=C2)Cl)CN1C=NC=N1,9.899999618530270
+CN(/C=N/C(C=CC(C)=C2)=C2C)/C=N/C(C=CC(C)=C1)=C1C,10.000000000000000
+CCNC1=NC(NC(C)C)=NC(Cl)=N1,10.000000000000000
+S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC,10.000000000000000
+O=C(C(C(Cl)=C(Cl)C(C(OC)=O)=C1Cl)=C1Cl)OC,10.000000000000000
+C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1,10.000000000000000
+CS(C1=CC(C(F)(F)F)=CC=C1C(C2=C(O)N(C)N=C2C)=O)(=O)=O,10.000000000000000
+CS/C(C)=N/OC(N(SN(C(O/N=C(SC)\C)=O)C)C)=O,10.000000000000000
+O=C(C2C(/C=C(Cl)/Cl)C(C)2C)OCC1=C(F)C(F)=CC(F)=C1F,10.000000000000000
+CC(C(OCC#C)=O)OC1=CC=C(OC2=C(F)C=C(Cl)C=N2)C=C1,10.199999809265100
+OC(C2=CC=C(F)C=C2)(C3=C(F)C=CC=C3)CN1C=NC=N1,10.199999809265100
+FC(F)(F)C1=CC([N+]([O-])=O)=C(N(CC(C)=C)CC)C([N+]([O-])=O)=C1,10.699999809265100
+CCOC(CCN(C(C)C)SN(C)C(OC1=CC=CC2=C1OC(C)(C)C2)=O)=O,11.000000000000000
+O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl,11.000000000000000
+BrC([H])([H])[H],11.000000000000000
+CC(C)(C(C(N2C=NC=N2)CC1=CC=C(C=C1)Cl)O)C,11.000000000000000
+O=C(C(C(C)=N2)=CN1C2=CC(OP(OCC)(OCC)=S)=N1)OCC,11.000000000000000
+CNC(OC1=CC=CC(/N=C/N(C)C)=C1)=O,11.500000000000000
+CC(CC2=CC=C(C(C)(C)C)C=C2)CN1CCCCC1,11.829999923706100
+O=C(OCC)C(Cl)CC1=CC(N2N=C(C)N(C(F)F)C2=O)=C(F)C=C1Cl,12.000000000000000
+CC(C(C1C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)=O)/C=C(C(F)(F)F)\Cl)1C,12.000000000000000
+CC2(C)C=C(C)C1=CC(OCC)=CC=C1N2,12.000000000000000
+CC(NC(N1CC(N(C2=CC(Cl)=CC(Cl)=C2)C1=O)=O)=O)C,12.000000000000000
+IC1=CC=C(N=C(OCCC)N(CCC)C2=O)C2=C1,12.000000000000000
+CS/C(C)=N/OC(N(SN(C(O/N=C(SC)\C)=O)C)C)=O,12.000000000000000
+S=C(SSC(N(C)C)=S)N(C)C,12.000000000000000
+O=C(OCC)CSC1=NC(C(C)(C)C)=NN1C(N(C)C)=O,12.000000000000000
+ClC1=CC=C(C2=CC(F)=CC=C2NC(C3=CN(C)N=C3C(F)F)=O)C=C1Cl,12.100000381469700
+FC(F)(F)C1=CC(OC2=CC=CC(C(NC3=CC=C(F)C=C3)=O)=N2)=CC=C1,12.100000381469700
+C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],12.300000190734900
+CN(C)C1=NC(C)=C(C)C(OC(N(C)C)=O)=N1,12.300000190734900
+ClC1=C(C3(OCCO3)CN2C=NC=N2)C=CC(Cl)=C1,12.800000190734900
+ClC(N=CC=C3)=C3C(NC1=CC=CC=C1C2=CC=C(Cl)C=C2)=O,13.000000000000000
+O=C1C(C(C)(C)C)=NN=C(SC)N1N,13.000000000000000
+O=C(SC/C(Cl)=C(Cl)\Cl)N(C(C)C)C(C)C,13.000000000000000
+CN(C)C(S[Zn]SC(N(C)C)=S)=S,13.000000000000000
+OC1(CN3C=NC=N3)C(C)(C)CCC1CC2=CC=C(Cl)C=C2,13.100000381469700
+O=S(C1=C(C(F)(F)F)C=CC=N1)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O,13.300000190734900
+OC(C(Cl)(Cl)Cl)P(OC)(OC)=O,13.300000190734900
+COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)[O-])OC.[Na+],13.800000190734900
+OC1(CN3C=NC=N3)C(C)(C)CCC1CC2=CC=C(Cl)C=C2,13.800000190734900
+O=C(N(C1=C(CC)C=CC=C1CC)COC)CCl,14.000000000000000
+NS(C1=CC([N+]([O-])=O)=C(N(CCC)CCC)C([N+]([O-])=O)=C1)(=O)=O,14.000000000000000
+CCCOC/C(N2C=CN=C2)=N\C1=CC=C(C=C1C(F)(F)F)Cl,14.000000000000000
+O=C1C(C(C)(C)C)=NN=C(SC)N1N,14.399999618530300
+O=C1OC3(CCCCC3)C(OC(C(C)(C)CC)=O)=C1C2=C(Cl)C=C(Cl)C=C2,14.720000267028800
+CC1=CC(C)=CC(C)=C1C2=C(OC(CC(C)(C)C)=O)C3(CCCC3)OC2=O,14.800000190734900
+CC1(C)C(C(OCC2=COC(CC3=CC=CC=C3)=C2)=O)C1/C=C(C)\C,15.000000000000000
+ClC(C=C2)=CC=C2C1=C(C#N)C(Br)=C(C(F)(F)F)N1COCC,15.000000000000000
+CC(C1=CC=CC=C1)(C)C[Sn](CC(C)(C2=CC=CC=C2)C)(CC(C)(C3=CC=CC=C3)C)O[Sn](CC(C)(C4=CC=CC=C4)C)(CC(C)(C6=CC=CC=C6)C)CC(C)(C5=CC=CC=C5)C,15.000000000000000
+ClC(C=C(Cl)C=C2)=C2C(OCC=C)CN1C=NC=C1,15.000000000000000
+CC(C)(C2=CC=C(C=C2)OC1CCCCC1OS(OCC#C)=O)C,15.000000000000000
+C#CCOC(C(NCCC2=CC=C(OCC#C)C(OC)=C2)=O)C1=CC=C(Cl)C=C1,15.199999809265100
+CCOC(C(OC3=CC=C(C=C3)OC2=NC1=CC=C(Cl)C=C1N=C2)C)=O,15.500000000000000
+CC(C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O)C1CC1,15.539999961853000
+FC(F)(C1=CC=CC(N2CC(C(C2=O)Cl)CCl)=C1)F,15.699999809265100
+ClC(C=C(Cl)C=C2)=C2C(OCC=C)CN1C=NC=C1,15.899999618530300
+CC1=CC(C)=CC(C)=C1C2=C(OC(CC(C)(C)C)=O)C3(CCCC3)OC2=O,15.899999618530300
+CCC1=C(C(NC(C2=CC=CS2)C#N)=O)SC(NCC)=N1,16.399999618530300
+O=C(C2C(/C=C(C)/C)C(C)2C)OC1CC(C(CC#C)=C1C)=O,16.500000000000000
+O=C(C(O3)(C)C(C=C2)=CC=C2OC1=CC=CC=C1)N(NC4=CC=CC=C4)C3=O,17.000000000000000
+BrC([H])([H])[H],17.000000000000000
+C/C(C)=C(N(C(CCl)=O)CCOCC)/C1=CC=CC=C1,17.000000000000000
+FC(F)(F)C1=CC=C(OCCCOC2=C(Cl)C=C(OC/C=C(Cl)\Cl)C=C2Cl)N=C1,17.100000381469700
+FC(F)(F)C1=CC(NC(N(C)C)=O)=CC=C1,17.173000335693400
+ClC1=C(C2=NN=C(C3=C(Cl)C=CC=C3)N=N2)C=CC=C1,17.299999237060500
+ClC1=CC=C(C2=CC(F)=CC=C2NC(C3=CN(C)N=C3C(F)F)=O)C=C1Cl,17.399999618530300
+ClC1=CC=C(CN(C)/C(C)=N/C#N)C=N1,17.500000000000000
+OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1,17.500000000000000
+NC(C1=C(Cl)C=CC=C1Cl)=O,17.600000381469700
+O=C(N(C2=C(C)C=CC=C2C)CN1N=CC=C1)CCl,17.600000381469700
+FC(F)(F)C1=C(F)C=CC(OC(CC)C(NCC2=CC=CC=C2)=O)=C1,17.700000762939500
+O=C(C(CCCC4)=C4C3=O)N3C(C(F)=C2)=CC1=C2OCC(N1CC#C)=O,18.000000000000000
+O=C1C(C3=CC=CC(C(F)(F)F)=C3)=C(NC)OC1C2=CC=CC=C2,18.399999618530300
+NC(NCCCCCCCCNC(N)=N)=N,18.500000000000000
+O=C(O)COC(C=CC(Cl)=C1)=C1C,19.000000000000000
+ClC1=CC=C(OC(N2N=CN=C2)C(O)C(C)(C)C)C=C1,19.000000000000000
+O=C(OC(C#N)C2=CC(OC3=CC=CC=C3)=C(F)C=C2)C1C(/C=C(Cl)/Cl)C(C)1C,19.200000762939500
+CNC(O/N=C(C)\SC)=O,19.200000762939500
+O=C1C(C2=CC=CC=C2)=NN=C(C)N1N,19.500000000000000
+O=C(NS(C2=CC=CC=C2Cl)(=O)=O)NC1=NC(C)=NC(OC)=N1,20.000000000000000
+FC(F)(F)C(C=C3S(C)(=O)=O)=CC=C3C(C1=C(C2CC2)ON=C1)=O,20.000000000000000
+O=C(NC(NC2=CC(Cl)=C(OC(F)(F)C(F)C(F)(F)F)C=C2Cl)=O)C1=C(F)C=CC=C1F,20.399999618530300
+CC(C(C(C)3C)C(OC(C1=CC=CC(OC2=CC=CC=C2)=C1)C#N)=O)3C,21.000000000000000
+CCCN(C(N2C=CN=C2)=O)CCOC1=C(Cl)C=C(Cl)C=C1Cl,21.500000000000000
+C[C@H]([C@@H](N(C)C)CC5)O[C@H]5O[C@@H]2[C@@H](C)C(C1=C[C@]3([H])[C@](CC[C@@]4([H])[C@]([H])3C[C@H](O[C@@H]6O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]6OC)C4)([H])[C@@]([H])1CC(O[C@@H](CC)CCC2)=O)=O,21.600000381469700
+O=C(CC3=CC=CC=C3)N/C(C2=C(F)C(F)=CC=C2C(F)(F)F)=N\OCC1CC1,22.000000000000000
+O=C(NC1=CC(Cl)=C(N2N=C(C(C)(C)C)OC2=O)C=C1)N(C)C,22.000000000000000
+O=C(OC(C#N)C2=CC(OC3=CC=CC=C3)=C(F)C=C2)C1C(/C=C(Cl)/Cl)C(C)1C,22.799999237060500
+CC1=CC=C(C)C=C1OCC2=CC=CC=C2/C(C(NC)=O)=N/OC,23.000000000000000
+C2(C3=CC=CO3)=NC1=CC=CC=C1N2,23.000000000000000
+O=C1C(/C(CC)=N/OCC)=C(O)CC(C2=C(C)C=C(C)C=C2C)C1,23.000000000000000
+S=P(OC)(OC)OC1=CC(C)=C([N+]([O-])=O)C=C1,23.100000381469700
+CC1C(C3=CC=C(C=C3)Cl)SC(N1C(NC2CCCCC2)=O)=O,23.100000381469700
+CCOP(OCC)(SCN1C(OC2=C1C=CC(Cl)=C2)=O)=S,23.399999618530300
+O=C(NC(NCC)=O)/C(C#N)=N\OC,23.500000000000000
+CCNC1=NC(NC(C)C)=NC(Cl)=N1,23.600000381469700
+CCOC(CCN(C(C)C)SN(C)C(OC1=CC=CC2=C1OC(C)(C)C2)=O)=O,24.000000000000000
+CC2COC(O2)(C4=CC=C(C=C4Cl)OC3=CC=C(Cl)C=C3)CN1C=NC=N1,24.100000381469700
+CC(C)(C2=CC=C(C=C2)OC1CCCCC1OS(OCC#C)=O)C,24.200000762939500
+O=C(C(C)(C)C)C(N2C=NC=N2)OC1=CC=C(Cl)C=C1,24.299999237060500
+O=C(OCC)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1,24.700000762939500
+FC1=CC=CC(F)=C1C(NC(NC2=CC(Cl)=C(C(Cl)=C2F)F)=O)=O,24.799999237060500
+ClC2=CC=C(C=N2)CN1CCN/C1=N\[N+]([O-])=O,24.899999618530300
+CC(C)(C(C(N3C=NC=N3)OC1=CC=C(C2=CC=CC=C2)C=C1)O)C,25.000000000000000
+CCCCN(SN(C(OC2=C1OC(C)(C)CC1=CC=C2)=O)C)CCCC,25.000000000000000
+C1(NC2=CC=CC=C2)=CC=CC=C1,25.000000000000000
+N#CC(C2=CC(OC3=CC=CC=C3)=CC=C2)OC(C(C(C)C)C1=CC=C(Cl)C=C1)=O,25.000000000000000
+ClC1=CC=C(C(C(C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C=C1,25.000000000000000
+ClC1=CC=C(C(C(C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C=C1,25.000000000000000
+O=C2N(SC(Cl)(Cl)Cl)C(C1=CC=CC=C12)=O,25.000000000000000
+O=C(C2C(/C=C(Cl)/Cl)C(C)2C)OCC1=CC(OC3=CC=CC=C3)=CC=C1,25.000000000000000
+ClC1=CC=C2C(N=CC(OC3=CC=C(OC(C)C(OCCO/N=C(C)/C)=O)C=C3)=N2)=C1,25.000000000000000
+CC(C)(C2=CC=C(C=C2)OC1CCCCC1OS(OCC#C)=O)C,25.200000762939500
+CC(C)C1=NN(C(=O)N1N)C(=O)NC(C)(C)C,25.299999237060500
+OC(C2(CC2)C(NC1=C(Cl)C=C(Cl)C=C1)=O)=O,25.500000000000000
+CCOC1=CC=C(C(C)(C)COCC2=CC(OC3=CC=CC=C3)=CC=C2)C=C1,25.500000000000000
+CC(OC(C(C1=CC=C(Br)C=C1)(C2=CC=C(Br)C=C2)O)=O)C,25.899999618530300
+CC1=C(N2C(S3)=NN=C2)C3=CC=C1,26.000000000000000
+CC1=CC=C(C2=CC=CC=C12)C,27.000000000000000
+O=C1C(/C(CCC)=N\OCC)=C(O)CC(C2CSCCC2)C1,28.000000000000000
+O=C(OC1=CC(C)=C(SC)C(C)=C1)NC,28.000000000000000
+S=C1S[Mn+2]SC(NCCN1)=S,28.799999237060500
+FC(F)(F)C1=CC([N+]([O-])=O)=C(N(CC(C)=C)CC)C([N+]([O-])=O)=C1,29.000000000000000
+O=C(OCC)C(CC(OCC)=O)SP(OC)(OC)=S,29.000000000000000
+O=C(OC(C)C)NC1=CC=CC=C1,29.000000000000000
+IC1=CC=C(C(OC)=O)C(S([N-]C(NC2=NC(C)=NC(OC)=N2)=O)(=O)=O)=C1.[Na+],29.700000762939500
+CO\N=C(C(OC)=O)/C1=C(CO/N=C(C)/C2=CC=CC(C(F)(F)F)=C2)C=CC=C1,29.700000762939500
+C(C(CCl)O)O,30.000000000000000
+ClC1=CC=CC(NC(OC(C)C)=O)=C1,30.000000000000000
+FC(F)(F)C1=CC(NC(N(C)C)=O)=CC=C1,30.000000000000000
+CC1=C(Cl)C(NS(C2=NN3C(N=C(OC)C=C3OC)=N2)(=O)=O)=C(Cl)C=C1,30.000000000000000
+ClCCOC1=CC=CC=C1S(NC(NC2=NC(OC)=NC(C)=N2)=O)(=O)=O,30.000000000000000
+O=[N+]([O-])C1=CC(C(F)(F)F)=CC([N+]([O-])=O)=C1N(CCC)CCC,30.000000000000000
+CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC3=C2C4CCC3C4=C(Cl)Cl,30.200000762939500
+O=C(NC(NCC)=O)/C(C#N)=N\OC,30.299999237060500
+FC(C=CC=C2F)=C2C(NC(NC1=CC=C(OC(F)(F)C(F)OC(F)(F)F)C(Cl)=C1)=O)=O,30.600000381469700
+CC1=CC=CC(=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C)C(=O)O,30.600000381469700
+O=S(C1=C(C)C=CC=C1C(OC)=O)(NC(NC2=NC(OCC(F)(F)F)=NC(N(C)C)=N2)=O)=O,30.600000381469700
+ClC(C=C2)=CC=C2CCC(C#N)(CN3C=NC=N3)C1=CC=CC=C1,31.000000000000000
+O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC,31.250000000000000
+O=C(NS(N(C(C)C)C)(=O)=O)C1=CC(N2C(C=C(C(F)(F)F)N(C)C2=O)=O)=C(F)C=C1Cl,31.399999618530300
+O=C(C2=C(Cl)C=CC=C2Cl)NCC1=NC=C(C(F)(F)F)C=C1Cl,31.500000000000000
+S=C(NC(OC)=O)NC(C=CC=C1)=C1NC(NC(OC)=O)=S,32.000000000000000
+CN/C(NCC1=CN=C(Cl)S1)=N\[N+]([O-])=O,32.500000000000000
+CC(C)(C)C1CCC2(OC(CN(CCC)CC)CO2)CC1,32.810001373291000
+O=C(N2CCOCC2)/C=C(C3=CC=C(Cl)C=C3)/C1=CC=C(OC)C(OC)=C1,34.000000000000000
+O=C(NC2=CC=C(C(C(F)(F)F)(F)C(F)(F)F)C=C2C)C1=CC=CC(I)=C1C(NC(C)(C)CS(C)(=O)=O)=O,34.000000000000000
+CC1=CC(C3CC3)=NC(NC2=CC=CC=C2)=N1,35.599998474121100
+CC(C)N2C(C1=CC=CC=C1NS(=O)2=O)=O,36.000000000000000
+O=C(N2CCOCC2)/C=C(C3=CC=C(Cl)C=C3)/C1=CC=C(OC)C(OC)=C1,36.000000000000000
+NS(C1=CC([N+]([O-])=O)=C(N(CCC)CCC)C([N+]([O-])=O)=C1)(=O)=O,36.000000000000000
+CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)OC,36.400001525878900
+CC(C(O)=O)OC(C=CC(Cl)=C1)=C1Cl,36.500000000000000
+COCC1=C(F)C(F)=C(COC(C2C(/C=C/C)C(C)2C)=O)C(F)=C1F,38.099998474121100
+O=C1N(/N=C/C2=CC=CN=C2)CC(C)=NN1,39.299999237060500
+CC(C(=O)OCC1CCCO1)OC2=CC=C(C=C2)OC3=CN=C4C=C(C=CC4=N3)Cl,39.500000000000000
+N#CC1=C(Cl)C(Cl)=C(Cl)C(C#N)=C1Cl,40.000000000000000
+C2(C3=CSC=N3)=NC1=CC=CC=C1N2,40.000000000000000
+CCC(NC1=C([N+]([O-])=O)C=C(C(C)(C)C)C=C1[N+]([O-])=O)C,40.599998474121100
+N=C(N)NCCCCCCCCCCCC.OC(C)=O,42.000000000000000
+O=C(NC(C)(C)C#C)C1=CC(Cl)=CC(Cl)=C1,42.500000000000000
+CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)OC,42.900001525878900
+CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=CC=C.CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)CC=CC=C,43.000000000000000
+CC(C)C(C2=CN=CN=C2)(O)C1=CC=C(OC(F)(F)F)C=C1,43.099998474121100
+CC1OC(C)OC(C)OC(C)O1,44.000000000000000
+O=C(NCC#N)C1=CN=CC=C1C(F)(F)F,44.099998474121100
+FC(F)C1=NC(C(F)(F)F)=C(C2=NCCS2)C(CC(C)C)=C1C(OC)=O,44.200000762939500
+FC(F)(F)C1=CC=CC(OCC2=C(/C(C(OC)=O)=C\OC)C=CC=C2)=N1,46.000000000000000
+O=C(N(COCC)C1=C(CC)C=CC=C1C)CCl,47.500000000000000
+O=C(N(CC)CC)C(OC1=CC=CC2=C1C=CC=C2)C,47.560001373291000
+CC12CC(C(N(C3=CC(Cl)=CC(Cl)=C3)C2=O)=O)1C,48.000000000000000
+O=C(NC)OC(C=CC=C1)=C1OC(C)C,48.000000000000000
+O=C(NN(C(C)(C)C)C(C2=CC(C)=CC(C)=C2)=O)C1=CC=C(C=C1)CC,48.400001525878900
+O=C1C(Cl)=C(N)C=NN1C2=CC=CC=C2,50.000000000000000
+CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,50.000000000000000
+O=S(C(C)=C(C)S(CC1)(=O)=O)1=O,50.000000000000000
+O=S(NC1=NN2C(C(OC)=CN=C2OC)=N1)(C3=C(OCC(F)F)C=CC=C3C(F)(F)F)=O,50.000000000000000
+O=C(C2C(/C=C(Cl)/Cl)C(C)2C)OCC1=CC(OC3=CC=CC=C3)=CC=C1,50.000000000000000
+ClC1=C(CC(C3(CC3)Cl)(O)CN2N=CNC2=S)C=CC=C1,50.000000000000000
+CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C,51.000000000000000
+FC(F)(F)C1=CC(Cl)=C(OC2=CC=C([N+]([O-])=O)C(OCC)=C2)C=C1,53.000000000000000
+S=C(NC(OC)=O)NC(C=CC=C1)=C1NC(NC(OC)=O)=S,53.000000000000000
+O=C(NCC)C(OC(NC1=CC=CC=C1)=O)C,55.000000000000000
+CC(C)(C(CCC1=CC=C(Cl)C=C1)(CN2C=NC=N2)O)C,55.000000000000000
+O=C(O)C1=CC=CC=C1S(=O)(NC(N(C2=NC(OC)=NC(C)=N2)C)=O)=O,55.000000000000000
+O=C1C(Cl)=C(N)C=NN1C2=CC=CC=C2,60.000000000000000
+O=CC1=CC=CO1,60.000000000000000
+O=C(NC)OC1=C(C=CC=C2)C2=CC=C1,60.200000762939500
+ClC1=CC(Cl)=C(OCC(O)=O)C=C1,62.000000000000000
+NC1=C(C(OC2=CC=CC=C2)=CC=C1[N+]([O-])=O)Cl,62.000000000000000
+O=C(N(C1=C(C)C=CC=C1CC)COC(C)C)CCl,63.000000000000000
+CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Cl-],64.000000000000000
+C/C=C/C(OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CCCCCC)=O,64.000000000000000
+O=C(N(COCC)C1=C(CC)C=CC=C1C)CCl,66.900001525878900
+[S]C(NCCNC(S[Mn])=S)=S,67.000000000000000
+O=C(C2=CN(C)N=C2C(F)F)NC1=C(C3CC3C4CC4)C=CC=C1,67.000000000000000
+CS(NC1=C(Cl)C=C(Cl)C(N2C(N(C(F)F)C(C)=N2)=O)=C1)(=O)=O,67.000000000000000
+O=C(N(COCC)C1=C(CC)C=CC=C1C)CCl,69.000000000000000
+CC(CCCCCC)C1=C(OC(/C=C\C)=O)C([N+]([O-])=O)=CC([N+]([O-])=O)=C1,71.000000000000000
+CS(C(C=C2Cl)=CC=C2C(C(C(CCC1)=O)C1=O)=O)(=O)=O,72.000000000000000
+O=C1C(C2=CC=CC=C2)=NN=C(C)N1N,74.599998474121100
+ClC1=CC(Cl)=C(OCC(O)=O)C=C1,75.000000000000000
+C[N+](C)(C)CCCl.[Cl-],75.000000000000000
+CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,75.000000000000000
+O=C(NC2=CC=C(C(C(F)(F)F)(F)C(F)(F)F)C=C2C)C1=CC=CC(I)=C1C(NC(C)(C)CS(C)(=O)=O)=O,79.000000000000000
+FC(C=C3)=CC=C3OC1=CC=NC2=C1C(Cl)=CC(Cl)=C2,80.000000000000000
+O=C(OC)/C(C1=CC=CC=C1OC2=CC(OC3=CC=CC=C3C#N)=NC=N2)=C/OC,82.400001525878900
+O=C(C2=CN(C)N=C2C(F)(F)F)NC1=C(C(C)CC(C)C)SC=C1,83.000000000000000
+BrC1=NN(C3=C(Cl)C=CC=N3)C(C(NC2=C(C)C=C(C#N)C=C2C(NC)=O)=O)=C1,84.800003051757800
+O=C1C(/C(CC)=N\OC/C=C/Cl)=C(O)CC(CC(C)SCC)C1,86.000000000000000
+O=C(NC2=CC(OC(C)C)=CC=C2)C1=C(C(F)(F)F)C=CC=C1,87.000000000000000
+O=C(N(C2=C(C)C=CC=C2C)CN1N=CC=C1)CCl,87.000000000000000
+O=S(C1=C(CCC(F)(F)F)C=CC=C1)(NC(NC2=NC(C)=NC(OC)=N2)=O)=O,88.000000000000000
+CN(C)S(N(SC(F)(Cl)Cl)C1=CC=C(C)C=C1)(=O)=O,90.000000000000000
+ClC1=CC(NC(NC2=CC=CC=C2)=O)=CC=N1,93.000000000000000
+CCCC1COC(C2=CC=C(Cl)C=C2Cl)(CN3N=CN=C3)O1,96.000000000000000
+CSC(C1=C2C(N=NS2)=CC=C1)=O,96.900001525878900
+ClC(Cl)(Cl)SN(C1=O)C(C2C1CC=CC2)=O,98.000000000000000
+OC1=NOC(C)=C1,99.000000000000000
+ClC(Cl)(Cl)SN(C1=O)C(C2C1CC=CC2)=O,100.000000000000000
+ClC1=CC=CC=C1CN2C(C(C)(C)CO2)=O,100.000000000000000
+O=C(N(CC)CC)C(OC1=CC=CC2=C1C=CC=C2)C,100.000000000000000
+O=C(C2=CN(C)N=C2C(F)(F)F)NC1=C(C(C)CC(C)C)SC=C1,100.000000000000000
+CCC1=C(C2=C(OC(C(C)(C)C)=O)N(CCOCC3)N3C2=O)C(CC)=CC(C)=C1,100.000000000000000
+CCCCOCCOCCOCC1=C(CCC)C=C(OCO2)C2=C1,100.000000000000000
+CN(C)S(N(SC(F)(Cl)Cl)C1=CC=C(C)C=C1)(=O)=O,100.000000000000000
+ClC(Cl)(Cl)C(N1CCN(C(NC=O)C(Cl)(Cl)Cl)CC1)NC=O,100.000000000000000
+CCC(C)N1C(=O)C(=C(NC1=O)C)Br,103.000000000000000
+CCCCC(C#N)(C2=CC=C(C=C2)Cl)CN1C=NC=N1,106.000000000000000
+CN(C)S(N(C=N3)N=C3S(N2C(C)=C(Br)C1=CC=C(F)C=C12)(=O)=O)(=O)=O,112.000000000000000
+FC(O3)(F)OC(C3=CC=C2)=C2C1=CNC=C1C#N,113.000000000000000
+O=C(OCCC)NCCCN(C)C.[H]Cl,114.000000000000000
+O=C(C(C)(C)C)C(N2C=NC=N2)OC1=CC=C(Cl)C=C1,114.000000000000000
+CCCCCCCCSC(OC1=C(C2=CC=CC=C2)N=NC(Cl)=C1)=O,115.000000000000000
+CC1C(CC(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)N=C(C(=O)O)N,116.000000000000000
+[O-][N+](C1=CC(Cl)=C(N)C(Cl)=C1)=O,117.000000000000000
+O=C2NC1=C(C(N2C3CCCCC3)=O)CCC1,118.000000000000000
+O=C(OC)C1=CC=CC=C1S(NC(NC2=NC(C)=NC(OC)=N2)=O)(=O)=O,119.000000000000000
+O=C(C2=CC=CN=C2OC3=CC=CC(C(F)(F)F)=C3)NC1=CC=C(F)C=C1F,119.599998474121000
+ClC1=CC=CC(C2=CNC=C2C#N)=C1Cl,120.000000000000000
+CC(CCCCCC)C1=C(OC(/C=C\C)=O)C([N+]([O-])=O)=CC([N+]([O-])=O)=C1,120.800003051758000
+O=S(C1=C(S(CC)(=O)=O)C=CC=N1)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O,121.000000000000000
+FC1=CC=CC(F)=C1C(NC(NC2=CC(Cl)=C(C(Cl)=C2F)F)=O)=O,122.500000000000000
+C[N+](C)(C)CCCl.[Cl-],125.000000000000000
+O=C(NC(NC2=CC=C(Cl)C=C2)=O)C1=C(F)C=CC=C1F,125.000000000000000
+CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3],125.000000000000000
+O=C(N(C1=C(CC)C=CC=C1CC)COC)CCl,126.000000000000000
+ClC(C(SCC(O)=O)=C3)=CC(F)=C3\N=C2/SC(N1CCCCN12)=O,130.000000000000000
+O=P(O)(O)CCCl,131.000000000000000
+C[N+](C)(C)CCCl.[Cl-],136.000000000000000
+CC(C2)OC(C)CN2C1CCCCCCCCCCC1,136.000000000000000
+CC(COC2=CC=C(OC3=CC=CC=C3)C=C2)OC1=CC=CC=N1,138.699996948242000
+[O-][N+](C(C(Cl)=C(Cl)C(Cl)=C1Cl)=C1Cl)=O,141.000000000000000
+O=C(OCC)C(CC(OCC)=O)SP(OC)(OC)=S,143.000000000000000
+CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C3=C(C=C2)OCCC3)C)C,145.100006103516000
+ClC1=CC=C(Cl)C(C(O)=O)=N1,150.000000000000000
+ClC1=CC=C(Cl)C(C(O)=O)=N1,150.000000000000000
+O=C(N(C1=C(C)C=CC=C1CC)C(C)COC)CCl,150.000000000000000
+O=C(C(C(C)3C)C3/C=C(C)/C)OCC1=CC=CC(OC2=CC=CC=C2)=C1,150.000000000000000
+O=C(OCCC)NCCCN(C)C.[H]Cl,150.000000000000000
+ClC1=NC=C(CN2/C(N(C)COC2)=N/[N+]([O-])=O)S1,155.000000000000000
+CCCCC1=C(OS(=O)(N(C)C)=O)N=C(NCC)N=C1C,156.000000000000000
+NC1=NC(N)=NC(NC2CC2)=N1,156.000000000000000
+COCCN(C1=C(C)C=CC=C1C)C(CCl)=O,157.000000000000000
+ClC(Cl)(Cl)C(N1CCN(C(NC=O)C(Cl)(Cl)Cl)CC1)NC=O,160.000000000000000
+FC(F)(F)C1=CC=CC(OCC2=C(/C(C(OC)=O)=C\OC)C=CC=C2)=N1,162.000000000000000
+O=C(OC)NS(C1=CC=C(N)C=C1)(=O)=O,180.000000000000000
+ClC1=CC=C(CN(C(NC3=CC=CC=C3)=O)C2CCCC2)C=C1,180.000000000000000
+CO\N=C(C4=NOCCO4)/C(C=CC=C3)=C3OC1=C(F)C(OC2=CC=CC=C2Cl)=NC=N1,181.000000000000000
+COC(C1=C([N+]([O-])=O)C=CC(OC2=C(Cl)C=C(Cl)C=C2)=C1)=O,187.000000000000000
+FC1=CC=CC(F)=C1C(OC3)=NC3C2=CC=C(C(C)(C)C)C=C2OCC,187.000000000000000
+CC1=CC=C(C)C=C1C(C(N3)=O)=C(OC(OCC)=O)C23CCC(OC)CC2,189.000000000000000
+CC1=CC=C(C)C=C1C(C(N3)=O)=C(OC(OCC)=O)C23CCC(OC)CC2,189.000000000000000
+O=C(NC3=CC=C(OC(F)(F)F)C=C3)N/N=C(C2=CC=C(C(F)(F)F)C=C2)/CC1=CC=C(C#N)C=C1,200.000000000000000
+OC1=C(C2=CC=CC=C2)C=CC=C1,200.000000000000000
+O=C(O)C1=NC(Cl)=C(Cl)C(N)=C1Cl,200.000000000000000
+O=C(N(C1=C(C)C=CC=C1CC)COC(C)C)CCl,200.000000000000000
+OC1(CN3N=CN=C3)C(C)(C)CC/C1=C\C2=CC=C(Cl)C=C2,203.600006103516000
+CCOC1=NC(=NC(=N1)NC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC,210.000000000000000
+FC1=C(NC(NC(C3=C(F)C=CC=C3F)=O)=O)C=CC(OC2=C(Cl)C=C(C(F)(F)F)C=C2)=C1,218.000000000000000
+CCOC1=CC=C(C=C1OCC)NC(OC(C)C)=O,220.300003051758000
+CC1=NC(NC2=CC=CC=C2)=NC(C)=C1,221.000000000000000
+O=C(O)CC2=CC=CC1=CC=CC=C12,224.500000000000000
+CP(CCC(N)C(O)=O)(O)=O,228.899993896484000
+FC1=C(NC(NC(C3=C(F)C=CC=C3F)=O)=O)C=CC(OC2=C(Cl)C=C(C(F)(F)F)C=C2)=C1,230.000000000000000
+O=S(NC(N1N=C(OC)N(C)C1=O)=O)(C2=C(C)SC=C2C(OC)=O)=O,234.000000000000000
+FC1=CC=C2C(SC(C(C)NC(C(C(C)C)NC(OC(C)C)=O)=O)=N2)=C1,249.600006103516000
+O=C(OC)NC2=NC1=CC=CC=C1N2,250.000000000000000
+CC(C)OC(/C=C(C)/C=C/CC(C)CCCC(C)(C)OC)=O,250.000000000000000
+O=C(O)C1=NC(Cl)=C(Cl)C(N)=C1Cl,250.000000000000000
+BrC1=C(C)C(C(C2=C(C)C=C(OC)C(OC)=C2OC)=O)=C(OC)C=C1,260.000000000000000
+C[N+]1(C)CCCCC1.[Cl-],268.000000000000000
+CC1(C(NC2=CC=C(O)C(Cl)=C2Cl)=O)CCCCC1,292.000000000000000
+OC(CNCP(O)(O)=O)=O,300.000000000000000
+COC1=CC(OC)=NC(NC(NS(CC2=CC=CC=C2C(O)=O)(=O)=O)=O)=N1,309.000000000000000
+CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)OC)F,325.000000000000000
+COC(/C(C(C=CC=C2)=C2COC1=C(C)C=CC=C1)=N/OC)=O,375.000000000000000
+O=C/1CC(C(O)=O)CC(C1=C(C2CC2)\O)=O,393.000000000000000
+CC1=C(OC)C=CC=C1C(NN(C(C)(C)C)C(C2=CC(C)=CC(C)=C2)=O)=O,411.000000000000000
+O=C([O-])C(CC([O-])=C1C(CC)=O)CC1=O.[Ca+2],469.000000000000000
+ClC(C=C2)=CC=C2N1C(CC)=C(C(O)=O)C(C=N1)=O,470.000000000000000
+C/C(C1=NC=CC=C1C(O)=O)=N\NC(NC2=CC(F)=CC(F)=C2)=O,472.000000000000000
+O=[N+]([O-])C1=CC(C(F)(F)F)=CC([N+]([O-])=O)=C1N(CCC)CCC,480.000000000000000
+CN(NC(CCC(O)=O)=O)C,486.000000000000000
+O=S(N(C)S(C)(=O)=O)(NC(NC1=NC(OC)=CC(OC)=N1)=O)=O,495.399993896484000
+FC1=CC=CC(F)=C1NS(C3=NN2C(OC)=NC=C(F)C2=N3)(=O)=O,500.000000000000000
+OC(COC1=C(C(N)=C(C(F)=N1)Cl)Cl)=O,500.000000000000000
+O=C(O)C2=C(N=C(C=CC=C3)C3=C2)C(N1)=NC(C)(C(C)C)C1=O,500.000000000000000
+OC1=CC=C(O)N=N1,500.000000000000000
+CN(C)C(C(C=CC=C2)=C2NS(NC(NC1=NC(OC)=CC(OC)=N1)=O)(=O)=O)=O,500.000000000000000
+O=S(C1=C(C(OC)=O)C=CC=C1)([N-]C(N2N=C(OCCC)N(C)C2=O)=O)=O.[Na+],500.000000000000000
+COC1=CC=CC(OC)=C1C(NC2=CC(C(CC)(C)CC)=NO2)=O,527.000000000000000
+OC1=C(C2=CC=CC=C2)C=CC=C1,531.000000000000000
+OC(CNCP(O)(O)=O)=O,560.000000000000000
+COC1=CC=CC(OC)=C1C(NC2=CC(C(CC)(C)CC)=NO2)=O,600.000000000000000
+O=C(OCCC)NCCCN(C)C.[H]Cl,682.000000000000000
+C[N+]1(C)CCCCC1.[Cl-],684.000000000000000
+ClC1=CC=C(C=C(C)C=N2)C2=C1C(O)=O,740.000000000000000
+ClC1=C(CC(C3(CC3)Cl)(O)CN2N=CNC2=S)C=CC=C1,750.000000000000000
+COC(/C(C(C=CC=C2)=C2COC1=C(C)C=CC=C1)=N/OC)=O,752.099975585938000
+OC(CNCP(O)(O)=O)=O,940.000000000000000
+[O][N](N=C(NC)NCC1COCC1)=O,991.000000000000000
+OC(C1=NC(Cl)=CC(N)=C1Cl)=O,1000.000000000000000
+FC(F)(F)OC(C=CC=C2)=C2S(NC(N1C(N(C)C(OC)=N1)=O)=O)(=O)=O,1000.000000000000000
+OC1=C(C2=CC=CC=C2)C=CC=C1,1000.000000000000000
+O=S(NC1=NN2C(N=C(OC)C=C2OC)=N1)(C3=C(OC)N=CC=C3C(F)(F)F)=O,1000.000000000000000
+CC(C)OC(NC(C(C)C)C(NC(C1=CC=C(Cl)C=C1)CC(OC)=O)=O)=O,1000.000000000000000
+OC(CNCP(O)(O)=O)=O,1214.000000000000000
+O=S(C1=C(S(CC)(=O)=O)N=C2N1C=CC=C2)(NC(NC3=NC(OC)=CC(OC)=N3)=O)=O,1296.500000000000000
+[O-]P(OCC)([H])=O.[O-]P(OCC)([H])=O.[O-]P(OCC)([H])=O.[Al+3],1305.000000000000000
+O=S(C1=C(C(N(C)C)=O)C=CC=N1)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O,2088.000000000000000