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authorhelma@in-silico.ch <helma@in-silico.ch>2018-10-07 18:12:39 +0200
committerhelma@in-silico.ch <helma@in-silico.ch>2018-10-07 18:12:39 +0200
commit0a8da103e020b4a584a28a52b4ba12e1f3f90fd3 (patch)
treefa6b0c0fd36f13477d6a24471923e24cd0240aa3
parent47a49508a736549006418ac9a9607ec0f5083a55 (diff)
dataset merge with feature/value maps
Diffstat
-rw-r--r--lib/dataset.rb63
-rw-r--r--lib/feature.rb4
-rw-r--r--test/data/PA.sdf127123
-rw-r--r--test/data/cas_4337.sdf306261
-rw-r--r--test/data/efsa.csv695
-rw-r--r--test/data/hansen.csv6513
-rw-r--r--test/dataset.rb74
7 files changed, 440684 insertions, 49 deletions
diff --git a/lib/dataset.rb b/lib/dataset.rb
index 1cc388c..b7d9d4e 100644
--- a/lib/dataset.rb
+++ b/lib/dataset.rb
@@ -69,6 +69,26 @@ module OpenTox
# Dataset operations
+ # Merge an array of datasets
+ # @param [Array] OpenTox::Dataset Array to be merged
+ # @return [OpenTox::Dataset] merged dataset
+ def self.merge datasets, feature_map=nil, value_map=nil
+ dataset = self.new(:source => datasets.collect{|d| d.source}.join(", "), :name => datasets.collect{|d| d.name}.uniq.join(", "))
+ datasets.each do |d|
+ d.substances.each do |s|
+ d.features.each do |f|
+ d.values(s,f).each do |v|
+ f = feature_map[f] if feature_map and feature_map[f]
+ v = value_map[v] if value_map and value_map[v]
+ dataset.add s,f,v #unless dataset.values(s,f).include? v
+ end
+ end
+ end
+ end
+ dataset.save
+ dataset
+ end
+
# Split a dataset into n folds
# @param [Integer] number of folds
# @return [Array] Array with folds [training_dataset,test_dataset]
@@ -138,19 +158,21 @@ module OpenTox
end
end
- # Convert dataset to SDF file
- # @return [String]
+ # Convert dataset to SDF format
+ # @return [String] SDF string
def to_sdf
+ sdf = ""
substances.each do |substance|
sdf_lines = substance.sdf.sub(/\$\$\$\$\n/,"").split("\n")
sdf_lines[0] = substance.smiles
- puts sdf_lines.join("\n")
+ sdf += sdf_lines.join("\n")
features.each do |f|
- puts "> <#{f.name}>"
- puts values(substance,f).uniq.join ","
- puts "\n$$$$"
+ sdf += "\n> <#{f.name}>\n"
+ sdf += values(substance,f).uniq.join ","
end
+ sdf += "\n$$$$\n"
end
+ sdf
end
# Parsers
@@ -163,7 +185,7 @@ module OpenTox
csv = CSV.parse(RestClientWrapper.get(url))
csv.select!{|r| r[0].match /^\d/} # discard header rows
table = [["SID","SMILES","Activity"]]
- csv.each_slice(100) do |slice|
+ csv.each_slice(100) do |slice| # get SMILES in chunks
sids = slice.collect{|s| s[1]}
smiles = RestClientWrapper.get("https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/#{sids.join(",")}/property/CanonicalSMILES/TXT").split("\n")
abort("Could not get SMILES for all SIDs from PubChem") unless sids.size == smiles.size
@@ -179,7 +201,7 @@ module OpenTox
# Create a dataset from SDF file
# @param [File]
# @return [OpenTox::Dataset]
- def self.from_sdf_file file
+ def self.from_sdf_file file, map=nil
md5 = Digest::MD5.hexdigest(File.read(file)) # use hash to identify identical files
dataset = self.find_by(:md5 => md5)
if dataset
@@ -189,8 +211,8 @@ module OpenTox
table = nil
read_result = false
sdf = ""
- dataset = self.new(:source => file, :name => name, :md5 => md5)
- original_id = NominalFeature.find_or_create_by(:name => "original_id")
+ dataset = self.new(:source => file, :name => File.basename(file), :md5 => md5)
+ original_id = OriginalId.find_or_create_by(:dataset_id => dataset.id,:name => dataset.name+".ID")
feature_name = ""
compound = nil
@@ -225,15 +247,15 @@ module OpenTox
end
end
end
+ dataset.save
dataset
-
end
# Create a dataset from CSV file
# @param [File]
# @param [TrueClass,FalseClass] accept or reject empty values
# @return [OpenTox::Dataset]
- def self.from_csv_file file, accept_empty_values=false
+ def self.from_csv_file file
md5 = Digest::MD5.hexdigest(File.read(file)) # use hash to identify identical files
dataset = self.find_by(:md5 => md5)
if dataset
@@ -248,8 +270,8 @@ module OpenTox
end
end
if table
- dataset = self.new(:source => file, :name => name, :md5 => md5)
- dataset.parse_table table, accept_empty_values
+ dataset = self.new(:source => file, :name => File.basename(file), :md5 => md5)
+ dataset.parse_table table
else
bad_request_error "#{file} is not a valid CSV/TSV file. Could not find "," ";" or TAB as column separator."
end
@@ -260,8 +282,7 @@ module OpenTox
# Parse data in tabular format (e.g. from csv)
# does a lot of guesswork in order to determine feature types
# @param [Array<Array>]
- # @param [TrueClass,FalseClass] accept or reject empty values
- def parse_table table, accept_empty_values
+ def parse_table table
# features
feature_names = table.shift.collect{|f| f.strip}
@@ -270,7 +291,7 @@ module OpenTox
original_id = nil
if feature_names[0] =~ /ID/i # check ID column
feature_names.shift
- original_id = NominalFeature.find_or_create_by(:name => "original_id")
+ original_id = OriginalId.find_or_create_by(:dataset_id => self.id,:name => self.name+".ID")
end
compound_format = feature_names.shift
@@ -290,7 +311,7 @@ module OpenTox
numeric[i] = true
feature = NumericFeature.find_or_create_by(metadata)
else
- metadata["accept_values"] = values
+ metadata["accept_values"] = values.sort
numeric[i] = false
feature = NominalFeature.find_or_create_by(metadata)
end
@@ -303,7 +324,7 @@ module OpenTox
table.each_with_index do |vals,i|
original_id_value = vals.shift.strip if original_id
identifier = vals.shift.strip
- warn "No feature values for compound at line #{i+2} of #{source}." if vals.compact.empty? and !accept_empty_values
+ #warn "No feature values for compound at line #{i+2} of #{source}." if vals.compact.empty? #and !accept_empty_values
begin
case compound_format
when /SMILES/i
@@ -341,8 +362,8 @@ module OpenTox
end
add substance, features[j], v
end
- data_entries[substance.id.to_s] = {} if vals.empty? and accept_empty_values
end
+
all_substances.duplicates.each do |substance|
positions = []
all_substances.each_with_index{|c,i| positions << i+1 if !c.blank? and c.inchi and c.inchi == substance.inchi}
@@ -443,7 +464,7 @@ module OpenTox
numeric[i] = true
feature = NumericFeature.find_or_create_by(metadata)
else
- metadata["accept_values"] = values
+ metadata["accept_values"] = values.sort
numeric[i] = false
feature = NominalFeature.find_or_create_by(metadata)
end
diff --git a/lib/feature.rb b/lib/feature.rb
index f811aef..1d18a00 100644
--- a/lib/feature.rb
+++ b/lib/feature.rb
@@ -42,4 +42,8 @@ module OpenTox
end
end
+ class OriginalId < Feature
+ field :dataset_id, type: BSON::ObjectId
+ end
+
end
diff --git a/test/data/PA.sdf b/test/data/PA.sdf
new file mode 100644
index 0000000..0fdbf3c
--- /dev/null
+++ b/test/data/PA.sdf
@@ -0,0 +1,127123 @@
+9415
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2309 2.7521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+M END
+> <cdk:Title>
+9415
+
+> <PUBCHEM_COMPOUND_CID>
+9415
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QVCMHGGNRFRMAD-XFGHUUIASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+325.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+325.35692
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+325.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 515 3 517 4 58 24 69 25 6
+
+$$$$
+5281743
+ CDK 0422161907
+
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+ 23 44 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+5281743
+
+> <PUBCHEM_COMPOUND_CID>
+5281743
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+627
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BCJMNZRQJAVDLD-CQRYIUNCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 23 517 3 68 26 59 27 5
+
+$$$$
+73614
+ CDK 0422161907
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
+ 8.6759 0.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.4826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 1.1779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.1444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.3523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8718 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3584 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 1.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 0.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 -2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 1 0 0 0
+ 1 33 1 0 0 0 0
+ 2 14 1 0 0 0 0
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+ 16 19 1 0 0 0 0
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+ 19 40 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+M END
+> <cdk:Title>
+73614
+
+> <PUBCHEM_COMPOUND_CID>
+73614
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+436
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SFVVQRJOGUKCEG-XTWPYSKKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+299.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+299.3627
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+299.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 515 3 617 4 57 22 6
+
+$$$$
+119040
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3118 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6047 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3990 0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.7521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1580 -0.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7499 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -2.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -0.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -1.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0431 -1.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0166 0.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4530 1.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7814 0.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 20 1 0 0 0 0
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+ 14 3 1 1 0 0 0
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+ 10 11 1 0 0 0 0
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+ 12 17 2 0 0 0 0
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+ 15 17 1 0 0 0 0
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+ 16 23 1 0 0 0 0
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+ 18 24 1 0 0 0 0
+ 18 25 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+119040
+
+> <PUBCHEM_COMPOUND_CID>
+119040
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+617
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPabhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SOODLZHDDSGRKL-FOOXYVKASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+13 18 514 3 516 4 58 26 69 27 6
+
+$$$$
+280564
+ CDK 0422161907
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 7.4190 3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6759 -0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6064 -2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.1371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 0.8324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.4898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.6978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3584 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7201 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5119 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9435 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 5 1 1 0 0 0
+ 5 47 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 23 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+280564
+
+> <PUBCHEM_COMPOUND_CID>
+280564
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+479
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+,16?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DNAWGBOKUFFVMB-PZIGJSDBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+315.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+315.3621
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+105
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+315.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 39 2 516 4 619 5 58 23 6
+
+$$$$
+5280906
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 45 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 21 1 1 0 0 0
+ 15 36 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 23 2 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+5280906
+
+> <PUBCHEM_COMPOUND_CID>
+5280906
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+611
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HKODIGSRFALUTA-JTLQZVBZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 21 516 3 67 25 58 26 5
+
+$$$$
+5281733
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 45 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 21 1 1 0 0 0
+ 15 36 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 23 2 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+5281733
+
+> <PUBCHEM_COMPOUND_CID>
+5281733
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+611
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HKODIGSRFALUTA-IKZAEVNJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 21 516 3 67 25 58 26 5
+
+$$$$
+5281734
+ CDK 0422161907
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4045 3.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8496 -2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4969 -3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6117 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 26 51 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+5281734
+
+> <PUBCHEM_COMPOUND_CID>
+5281734
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+673
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IDIMIWQPUHURPV-WTWIWYCDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+367.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+367.3936
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 518 24 58 2 319 4 69 27 5
+
+$$$$
+5281744
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
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+ 25 47 1 0 0 0 0
+M END
+> <cdk:Title>
+5281744
+
+> <PUBCHEM_COMPOUND_CID>
+5281744
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+667
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SVCNNZDUGWLODJ-RAYFHMIRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
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+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
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+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 4 68 26 59 27 5
+
+$$$$
+5281756
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
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+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+5281756
+
+> <PUBCHEM_COMPOUND_CID>
+5281756
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+627
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BCJMNZRQJAVDLD-FXGRWVCYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 23 517 3 68 26 59 27 5
+
+$$$$
+5380876
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4045 3.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.2630 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4056 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8660 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9624 -1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1266 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -3.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+5380876
+
+> <PUBCHEM_COMPOUND_CID>
+5380876
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+656
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PLGBHVNNYDZWGZ-GPUZEBNTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 22 57 2 318 4 68 26 59 27 5
+
+$$$$
+21606566
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 4.5594 1.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5594 2.0417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5395 3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 1.5528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0181 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4061 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8660 0.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1940 -0.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3247 -1.8438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3405 -2.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4631 -1.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 20 1 0 0 0 0
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+ 21 23 2 0 0 0 0
+ 21 26 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 25 1 6 0 0 0
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+ 27 29 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 29 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+21606566
+
+> <PUBCHEM_COMPOUND_CID>
+21606566
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+831
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVzhgAYCCAMABACIAiDSCAKAAAAgAAAICAFIAEgLBBIAoQQHEAAHwACaoYPwQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H27NO7/c1-6-15-11-13(2)20(4,29-14(3)23)19(25)27-12-16-7-9-22(5)10-8-17(21(16,22)26)28-18(15)24/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-/t13-,17+,20-,21?,22?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YEGVHSDONMXATH-LKVOMWJFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+405.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+405.44158
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)[O-])C)C=C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1/C=C(\C(=O)O[C@@H]2CC[N+]3(C2(C(=CC3)COC(=O)[C@@]1(C)OC(=O)C)[O-])C)/C=C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+405.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 311 32 522 25 619 5 58 15 3
+
+$$$$
+613201
+ CDK 0422161907
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
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+ 5.8344 1.9913 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 4.8834 3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.0589 -1.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1504 0.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+M END
+> <cdk:Title>
+613201
+
+> <PUBCHEM_COMPOUND_CID>
+613201
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+699
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [7-(2-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butyric acid [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QHOZSLCIKHUPSU-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+411.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+411.48922
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+411.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 31 317 18 319 41 325 28 19 30 3
+
+$$$$
+5281750
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0000 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+5281750
+
+> <PUBCHEM_COMPOUND_CID>
+5281750
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+650
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FCEVNJIUIMLVML-QPSVUOIXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 4 67 25 58 26 5
+
+$$$$
+5355258
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 7.7907 3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.7907 1.1371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 5.2327 -3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6159 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 -0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4678 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -2.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
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+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+5355258
+
+> <PUBCHEM_COMPOUND_CID>
+5355258
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+493
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QSTHEUSPIBEICI-MCAMCBDESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.5
+
+> <PUBCHEM_EXACT_MASS>
+329.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+329.38868
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+94.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+329.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 39 2 616 4 519 5 68 24 6
+
+$$$$
+9341
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 9.0476 0.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 1.4826 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7369 1.1779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7369 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.1444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4732 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.3523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7301 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7915 0.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2995 0.7385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0918 3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3027 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6319 1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5523 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1446 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6542 0.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8836 -1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3152 -2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2327 -3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6159 -1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2693 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1449 -3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 -0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 -0.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4678 0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 34 1 0 0 0 0
+ 2 14 1 0 0 0 0
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+ 15 17 1 0 0 0 0
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+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 21 1 0 0 0 0
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+ 19 37 1 0 0 0 0
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+ 19 42 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+M END
+> <cdk:Title>
+9341
+
+> <PUBCHEM_COMPOUND_CID>
+9341
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+450
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-isopropyl-3-methoxy-butyric acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LMFKRLGHEKVMNT-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+313.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.38928
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+79.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 317 21 315 3 37 11 3
+
+$$$$
+10198
+ CDK 0422161907
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 5.6867 -0.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 1.3743 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 0.3743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3760 0.0696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3760 1.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4309 -0.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 -0.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 1.9883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 2.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.4596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 2.2497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 1.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 0.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -1.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -1.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5 1 1 1 0 0 0
+ 1 23 1 0 0 0 0
+ 2 11 1 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 6 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 4 12 1 6 0 0 0
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+ 6 7 1 0 0 0 0
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+ 7 16 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+M END
+> <cdk:Title>
+10198
+
+> <PUBCHEM_COMPOUND_CID>
+10198
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+191
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYAAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HJSJELVDQOXCHO-HTQZYQBOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+155.094629
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C8H13NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+155.19432
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1O)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@@H]2[C@@H]1O)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+43.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+155.094629
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+11
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 1 54 12 6
+
+$$$$
+577603
+ CDK 0422161907
+
+ 50 53 0 0 0 0 0 0 0 0999 V2000
+ 5.8324 -1.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7806 -0.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0487 -1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5661 3.1869 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0391 -1.1992 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9629 -0.8165 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3569 2.2151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5391 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 38 1 0 0 0 0
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+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+M END
+> <cdk:Title>
+577603
+
+> <PUBCHEM_COMPOUND_CID>
+577603
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+648
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IAPHXJRHXBQDQJ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 17 312 14 313 23 319 5 38 11 39 20 3
+
+$$$$
+99322
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 5.8955 0.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2974 0.1718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5046 -2.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0720 -2.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3397 -0.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3890 -2.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3736 -1.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2387 3.1436 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0295 2.1718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8955 1.6718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.6325 2.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2274 3.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1635 1.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7431 2.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5046 -0.6693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1484 1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0046 -1.5353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.0046 -1.5353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1635 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6854 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3706 -0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3771 -2.3140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.2974 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9783 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7726 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7377 -3.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6045 2.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6725 1.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9980 1.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1690 2.6497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8170 3.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0987 3.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1884 1.8393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2319 2.6521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5316 -0.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3682 0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6246 -1.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3755 0.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7741 0.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1235 0.1663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1535 -1.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5399 -0.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5398 -1.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4166 -1.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3902 0.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8266 1.5181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1549 0.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1246 -2.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6285 -2.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1594 -3.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9612 -3.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3160 -3.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 17 3 1 1 0 0 0
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+ 22 6 1 1 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 6 0 0 0
+ 11 12 1 0 0 0 0
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+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 16 2 0 0 0 0
+ 13 19 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 20 1 1 0 0 0
+ 15 21 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 24 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+M END
+> <cdk:Title>
+99322
+
+> <PUBCHEM_COMPOUND_CID>
+99322
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+619
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPa7lxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO7/c1-9(2)13-15(21)18(24,10(3)20)17(23)25-8-11-4-6-19-7-5-12(14(11)19)26-16(13)22/h4,9-10,12-15,20-21,24H,5-8H2,1-3H3/t10-,12-,13-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JGQRXNDIMGIXDT-TZWYKRATSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+369.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+369.40948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@]1([C@@H]([C@H](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+369.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 615 20 517 3 518 4 522 6 59 27 6
+
+$$$$
+185716
+ CDK 0422161907
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
+ 4.5197 0.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0598 0.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2504 -1.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9202 -1.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8070 0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9258 -1.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6955 -3.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3665 3.2567 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3665 2.2791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5197 1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8252 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3466 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3019 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9102 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6730 -0.6539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3665 -0.6539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5197 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 -1.1428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6730 0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3664 0.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9543 -2.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6615 -2.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3665 1.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7131 1.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3739 2.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5608 4.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7939 3.7822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8386 3.8332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0600 4.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5302 2.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9034 -0.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1212 -1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9182 -1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0010 0.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1992 -1.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9691 -1.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9864 0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3664 0.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7464 0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3554 -1.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7938 -2.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5532 -2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6061 -2.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4384 0.2328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5616 0.2328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5616 -0.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9302 -3.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8070 -3.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8070 -3.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 16 21 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 20 1 0 0 0 0
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+ 17 38 1 0 0 0 0
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+ 20 23 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+185716
+
+> <PUBCHEM_COMPOUND_CID>
+185716
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+705
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQQHUAAGwACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO7/c1-5-20(25)10-12(2)19(4,28-13(3)22)17(23)26-11-14-6-8-21-9-7-15(16(14)21)27-18(20)24/h6,12,15-16,25H,5,7-11H2,1-4H3/t12-,15-,16-,19+,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IYLGZMTXKJYONK-ACLXAEORSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+395.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+395.44676
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@]1(C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+395.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 517 24 516 3 520 4 59 29 5
+
+$$$$
+442726
+ CDK 0422161907
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8211 -2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+M END
+> <cdk:Title>
+442726
+
+> <PUBCHEM_COMPOUND_CID>
+442726
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+531
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCBBYAoQAHUAAH4ACYIAPYZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10+,12-,13-,16+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PSUFRPOAICRSTC-ZLGRWFNRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+309.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+309.35752
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@H]([C@@]1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+309.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 21 517 22 614 3 57 23 68 24 6
+
+$$$$
+5281753
+ CDK 0422161907
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
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+ 26 27 1 0 0 0 0
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+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+M END
+> <cdk:Title>
+5281753
+
+> <PUBCHEM_COMPOUND_CID>
+5281753
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+640
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MVWPTZQHBOWRTF-QKJMJVMDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+381.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.46324
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 616 3 620 4 68 28 5
+
+$$$$
+5281754
+ CDK 0422161907
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
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+ 24 25 1 0 0 0 0
+ 24 26 2 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+M END
+> <cdk:Title>
+5281754
+
+> <PUBCHEM_COMPOUND_CID>
+5281754
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+640
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MVWPTZQHBOWRTF-SMLWLWDZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+381.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.46324
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 616 3 620 4 68 28 5
+
+$$$$
+6269253
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0737 -1.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9663 -2.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1639 0.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.4010 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.4010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9892 1.0920 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4014 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.2172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.6710 -0.2387 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 10.3317 -1.7157 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4863 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6654 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0006 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4379 -2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1497 0.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 3.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.2727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9743 0.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1258 -2.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4606 0.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5849 0.9633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5406 0.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8214 -2.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5038 -3.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0544 -2.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2772 -2.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.7666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 24 1 0 0 0 0
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+ 10 30 1 0 0 0 0
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+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
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+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
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+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
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+ 23 47 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 2 0 0 0 0
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+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+M END
+> <cdk:Title>
+6269253
+
+> <PUBCHEM_COMPOUND_CID>
+6269253
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+743
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-hydroxy-2,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-hydroxy-2,4-dimethyl-5-oxo-3-oxolanecarboxylic acid [7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,4-dimethyl-3-oxidanyl-5-oxidanylidene-oxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-hydroxy-5-keto-2,4-dimethyl-tetrahydrofuran-3-carboxylic acid [7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3/b11-5+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LZKFLVDOCDILCY-VZUCSPMQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+393.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+393.43088
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+393.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 317 20 318 40 319 41 39 29 3
+
+$$$$
+6440301
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4045 3.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8496 -2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4969 -3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6117 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9133 -2.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4769 -3.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2319 -2.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8885 0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6573 -3.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 2 8 1 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 38 1 0 0 0 0
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+ 22 25 2 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 42 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 26 46 1 0 0 0 0
+ 26 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+6440301
+
+> <PUBCHEM_COMPOUND_CID>
+6440301
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+712
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NPENPMDVCQGSSO-AHPXGCJSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+365.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.37772
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 58 2 319 5 69 27 5
+
+$$$$
+6440889
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1964 -0.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4030 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2360 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 25 1 0 0 0 0
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+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+6440889
+
+> <PUBCHEM_COMPOUND_CID>
+6440889
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+627
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-3-11-8-13(9-20)18(2,23)17(22)24-10-12-4-6-19-7-5-14(15(12)19)25-16(11)21/h3-4,13-15,20,23H,5-10H2,1-2H3/b11-3+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XVKRSUITGOSAJK-QDEBKDIKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 317 3 38 12 39 10 3
+
+$$$$
+6441178
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 5.0836 0.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <cdk:Title>
+6441178
+
+> <PUBCHEM_COMPOUND_CID>
+6441178
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+717
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbMYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28NO7/c1-12-10-13(6-9-21)16(22)27-15-5-8-20(3)7-4-14(19(15,20)25)11-26-17(23)18(12,2)24/h4,6,12,15,21,24-25H,5,7-11H2,1-3H3/q+1/b13-6+/t12-,15-,18-,19+,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SFTHPGHXDNRVHD-FLRXXRQUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.9
+
+> <PUBCHEM_EXACT_MASS>
+382.186577
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28NO7+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+382.42812
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CCO)C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)O)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CC[N+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+113
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+382.186577
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 510 28 520 25 519 5 68 15 3
+
+$$$$
+12308873
+ CDK 0422161907
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
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+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+12308873
+
+> <PUBCHEM_COMPOUND_CID>
+12308873
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+685
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQQHUAAH4ACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NOQVBHHOUTTZGE-LVFMHWQRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC2(C(O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 612 29 58 13 39 15 3
+
+$$$$
+15120074
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 0.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9792 -1.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7545 -3.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 3.2567 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 2.2791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.1428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0133 -2.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7205 -2.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4276 -3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 1.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 1.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 3.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 2.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 4.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.7822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.8332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 4.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 0.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4144 -1.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8528 -2.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6122 -2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8885 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9892 -3.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8660 -3.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8660 -3.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 14 2 0 0 0 0
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+ 16 18 1 0 0 0 0
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+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 2 0 0 0 0
+ 20 21 1 0 0 0 0
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+ 21 24 2 0 0 0 0
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+ 24 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+M END
+> <cdk:Title>
+15120074
+
+> <PUBCHEM_COMPOUND_CID>
+15120074
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+752
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H25NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5-/t16-,17-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CTCKXBIRQMSUIU-BYVYPXNKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+375.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+375.4156
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+375.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 3 68 28 59 29 5
+
+$$$$
+15736564
+ CDK 0422161907
+
+ 49 53 0 0 0 0 0 0 0 0999 V2000
+ 6.1300 -1.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4960 1.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0092 0.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4884 2.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7955 -2.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5290 2.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6086 -1.4213 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6300 -0.2705 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1300 -1.1366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.7640 0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7640 1.2295 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 6.6300 1.7295 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.1298 -1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6280 -1.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5581 -1.0744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5498 -0.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8171 1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5945 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0318 -1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5436 -2.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1534 0.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5519 -0.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7081 -0.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1066 0.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1669 2.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1191 -1.7738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7498 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1406 -0.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4081 -1.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3997 -0.1133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8538 0.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0596 0.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5369 -0.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5442 -1.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2500 2.7295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6300 3.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0100 2.7295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9306 -2.3219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3986 -3.0178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3686 -2.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0164 -1.7791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9191 2.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6929 -3.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 35 1 6 0 0 0
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+ 24 26 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 49 1 0 0 0 0
+M END
+> <cdk:Title>
+15736564
+
+> <PUBCHEM_COMPOUND_CID>
+15736564
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+722
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAkAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO7/c1-10-18(22)8-17(9-24-10)16(2,26-17)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10?,12-,13-,16?,17?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MYOFCWPLRKBPJD-AQYQBICXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+365.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.37772
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5C4C(CC5)OC2=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+97.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 15 314 23 317 35 618 36 612 4 39 11 3
+
+$$$$
+76957522
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 5.0836 0.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 0.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4255 1.6340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4045 3.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7721 0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 50 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <cdk:Title>
+76957522
+
+> <PUBCHEM_COMPOUND_CID>
+76957522
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+717
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4-/t12-,15-,18-,19+,20+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CRWHRMSWJOLABX-OIMJGDGPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+382.186577
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28NO7+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+382.42812
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N@@+]3([C@]2([C@@H](CC3)OC1=O)O)C)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+113
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+382.186577
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 510 28 520 25 519 5 68 15 5
+
+$$$$
+98222
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 9.1534 0.5364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M END
+> <cdk:Title>
+98222
+
+> <PUBCHEM_COMPOUND_CID>
+98222
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+491
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(1-methoxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butyric acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZNEMYFCJOCCUJN-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+329.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+329.38868
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+99.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+329.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 318 22 316 3 38 12 3
+
+$$$$
+197173
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2883 -1.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+197173
+
+> <PUBCHEM_COMPOUND_CID>
+197173
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+620
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LHVAZUAALQTANZ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+341.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.35632
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 317 22 318 36 319 24 38 2 39 25 3
+
+$$$$
+259727
+ CDK 0422161907
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5500 -1.8418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 3.4006 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.4288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.9288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 2.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.2783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.7748 1.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.4123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.2783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7899 0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 0.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8707 -2.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8262 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0620 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 3.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7251 4.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 2.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 1.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -0.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 0.3462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 1.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -1.6602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -0.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 0.7332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 0.7332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.1436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2688 -2.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0193 -2.8511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4726 -2.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -1.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4595 -3.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2082 -4.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6645 -3.3575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+M END
+> <cdk:Title>
+259727
+
+> <PUBCHEM_COMPOUND_CID>
+259727
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+675
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO7/c1-10-15(21)25-13-6-8-19-7-5-12(14(13)19)9-24-16(22)17(3,23)18(10,4)26-11(2)20/h5,10,13-14,23H,6-9H2,1-4H3/t10-,13+,14+,17-,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZVBPCOQJPAOXMI-AGMGMWSQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+367.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+367.3936
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)OC(=O)C)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+367.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 617 23 515 3 618 4 59 27 6
+
+$$$$
+268949
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 5.9105 0.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3124 0.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2552 -2.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0868 -1.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3547 -0.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7113 -3.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2536 3.4006 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0444 2.4288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9105 1.9288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.6475 2.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2424 3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1784 1.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7580 2.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0195 -1.2783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1633 1.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5195 -0.4123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.0195 -1.2783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1784 0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3124 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9048 -0.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3905 0.3462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7890 1.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8451 -2.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5938 -1.6602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2508 0.7332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3740 -0.1436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2962 -2.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8463 -2.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 29 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+M END
+> <cdk:Title>
+268949
+
+> <PUBCHEM_COMPOUND_CID>
+268949
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+776
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO8/c1-11-17(24)27-15-7-9-21-8-6-14(16(15)21)10-26-18(25)20(5,29-13(3)23)19(11,4)28-12(2)22/h6,11,15-16H,7-10H2,1-5H3/t11-,15+,16+,19-,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QYZUGPWAGWFQNV-RJCCUMNUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+409.173667
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+409.43028
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)OC(=O)C)(C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+409.173667
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 611 31 618 24 516 3 619 4 5
+
+$$$$
+279070
+ CDK 0422161907
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
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+ 23 45 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+279070
+
+> <PUBCHEM_COMPOUND_CID>
+279070
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+687
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIIPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-10-11(2)18(9-24-18)17(3,22)16(21)23-8-12-4-6-19-7-5-13(14(12)19)25-15(10)20/h4,11,13-14,22H,1,5-9H2,2-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WRPOYLQBTYIKSB-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 19 311 28 312 29 313 30 38 9 3
+
+$$$$
+323256
+ CDK 0422161907
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
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+ 24 51 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+323256
+
+> <PUBCHEM_COMPOUND_CID>
+323256
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+535
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-(1-methoxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butyric acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO7/c1-10(23-4)16(21,15(2,3)20)14(19)24-9-11-5-7-17(22)8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UPYLKTQCLCBJQP-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.9
+
+> <PUBCHEM_EXACT_MASS>
+345.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+345.38808
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])(C(C)(C)O)O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])(C(C)(C)O)O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+114
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+345.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 310 2 320 23 317 4 39 14 3
+
+$$$$
+333106
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
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+ 22 45 1 0 0 0 0
+ 23 24 1 0 0 0 0
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+ 24 47 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 6 1
+M END
+> <cdk:Title>
+333106
+
+> <PUBCHEM_COMPOUND_CID>
+333106
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+516
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAECAAADHzhmAYyCIMQBgCIAiDSCAKCAAAgAAAoiAFICIgLNjKAtRCGcAAmwAGbuAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-phenylbutanoic acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-phenylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-oxidanyl-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-phenyl-butyric acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-2-18(22,14-6-4-3-5-7-14)17(21)24-12-13-8-10-19(23)11-9-15(20)16(13)19/h3-8,15-16,20,22H,2,9-12H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SJOLWQZOAAVHCY-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+84.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 316 15 318 20 818 21 820 22 821 23 822 24 823 24 87 25 38 26 3
+
+$$$$
+333468
+ CDK 0422161907
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 8.3785 0.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 0.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.1216 2.0856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.0678 1.7808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.0678 3.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6514 2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 1.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5827 2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5962 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9563 -2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.1123 3.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 36 1 0 0 0 0
+ 18 20 2 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+M END
+> <cdk:Title>
+333468
+
+> <PUBCHEM_COMPOUND_CID>
+333468
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+387
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADDzhmAYwCIMABgCIAiDSCACCAAAgAAAIiAEIAIgKNDKAtRCGcAAmwAGYqAfYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylacetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-phenylacetic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylacetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-phenylacetic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H19NO3/c18-14-7-9-17-8-6-13(16(14)17)11-20-15(19)10-12-4-2-1-3-5-12/h1-6,14,16,18H,7-11H2/t14-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZUSHUCQBLFTXQC-GDBMZVCRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+273.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+273.32696
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1O)COC(=O)CC3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@@H]2[C@@H]1O)COC(=O)CC3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+273.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 515 16 815 17 816 18 817 19 818 20 819 20 85 21 6
+
+$$$$
+333469
+ CDK 0422161907
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 8.0694 0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.5061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 1.2013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8136 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3213 0.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6537 2.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6761 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2655 -0.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6732 -1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7866 -2.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1865 -3.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1080 -2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
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+ 2 12 1 0 0 0 0
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+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+M END
+> <cdk:Title>
+333469
+
+> <PUBCHEM_COMPOUND_CID>
+333469
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+325
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBIAoQAGUAAGwACYIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbutyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h3,9,11,13,15H,4-8H2,1-2H3/t11-,13-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YVBVGQNSEZBESK-DGCLKSJQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+239.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.31074
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)CC(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 18 6
+
+$$$$
+340066
+ CDK 0422161907
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 7.4190 3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6759 -0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.1371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 0.8324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.4898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3584 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 0.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 -0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 9 2 1 1 0 0 0
+ 2 34 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 46 1 0 0 0 0
+ 19 5 1 6 0 0 0
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+ 6 18 2 0 0 0 0
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+ 10 26 1 0 0 0 0
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+ 16 17 1 0 0 0 0
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+ 17 21 1 0 0 0 0
+ 17 35 1 0 0 0 0
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+ 19 36 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+340066
+
+> <PUBCHEM_COMPOUND_CID>
+340066
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+479
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DNAWGBOKUFFVMB-JXSDSIQZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+315.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+315.3621
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+105
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+315.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 39 2 516 4 519 5 68 23 6
+
+$$$$
+341142
+ CDK 0422161907
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 4.5377 0.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9142 1.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5502 -1.4720 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4142 -0.4873 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3151 -0.0534 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0002 -0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5284 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5132 -0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5854 -1.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2907 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9142 1.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4142 0.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9130 0.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5120 -1.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4021 -0.3016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3547 -2.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1020 -1.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0411 -2.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8081 -2.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3806 -0.9296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9041 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7321 0.6525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4728 1.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7762 2.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
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+ 5 14 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 15 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+M END
+> <cdk:Title>
+341142
+
+> <PUBCHEM_COMPOUND_CID>
+341142
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+227
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAABIAQAACwAAAAHgAAAAAADDzhgAcACAMABACAAiBCAACAAAAgAAAACAAIAAgSBAIAoQAlEAAGwACcIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C9H13NO2/c1-3-10-4-2-8-9(10)7(1)5-11-6-12-8/h1,8-9H,2-6H2
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HHEATNWTGSFVSS-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.3
+
+> <PUBCHEM_EXACT_MASS>
+167.094629
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C9H13NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+167.20502
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C3C2C1OCOC3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C3C2C1OCOC3
+
+> <PUBCHEM_CACTVS_TPSA>
+21.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+167.094629
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+12
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 8 35 6 3
+
+$$$$
+357033
+ CDK 0422161907
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
+ 13.2730 -2.4525 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 -0.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1527 -2.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -2.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 1.9906 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.4285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 0.9906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 0.6816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8834 2.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 0.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 -0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.6276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.5652 -0.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3375 -1.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5157 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 -1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6266 -2.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9838 -1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2945 -2.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 0.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 2.6096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 2.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 2.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 1.4906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 -0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4778 -0.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9455 -0.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -1.0168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -1.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5634 -2.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7083 -0.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1050 -0.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3231 0.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2341 -3.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8127 -0.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -3.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5896 -2.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8192 -3.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3979 -0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 30 1 0 0 0 0
+ 11 2 1 6 0 0 0
+ 2 18 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 20 1 0 0 0 0
+ 6 47 1 0 0 0 0
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+ 8 10 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
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+ 9 23 1 0 0 0 0
+ 9 42 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 25 2 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 28 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 26 29 2 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 30 2 0 0 0 0
+ 28 56 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 29 57 1 0 0 0 0
+M CHG 1 3 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+357033
+
+> <PUBCHEM_COMPOUND_CID>
+357033
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+680
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OAAEAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgIUCAAADH7hmCYyCIPQBgCIAiDSGAKCAAAgBQAoiIFICokLJjKBtxCPcAAm1gGbuAfYyOCOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-(ethylcarbamoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(4-chlorophenyl)-2-hydroxybutanoic acid [(7R)-7-(ethylcarbamoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-(ethylcarbamoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-hydroxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-(ethylcarbamoyloxy)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-(4-chlorophenyl)-2-hydroxy-butyric acid [(7R)-7-(ethylcarbamoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H27ClN2O6/c1-3-21(27,15-5-7-16(22)8-6-15)19(25)29-13-14-9-11-24(28)12-10-17(18(14)24)30-20(26)23-4-2/h5-9,17-18,27H,3-4,10-13H2,1-2H3,(H,23,26)/t17-,18?,21?,24?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SEONMYOZACKEOS-HNWIOCRDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+438.155764
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H27ClN2O6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+438.90188
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)NCC)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC(=O)NCC)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+103
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+438.155764
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 31 320 19 311 2 622 25 822 26 825 28 826 29 828 30 829 30 88 3 3
+
+$$$$
+357034
+ CDK 0422161907
+
+ 61 64 0 0 0 0 0 0 0 0999 V2000
+ 14.9203 -2.4525 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -0.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 2.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7171 -0.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3599 -2.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8000 -2.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 1.9906 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.4285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 0.9906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.5306 0.6816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.5306 2.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9428 1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 2.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 0.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0115 1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7386 -0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0277 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0062 -1.6276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 11.2125 -0.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9847 -1.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1630 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2954 -2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6526 -1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2739 -2.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6311 -1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9418 -2.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4828 0.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9690 0.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9937 2.6096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 1.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 1.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 2.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1769 2.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6315 1.4906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.7180 -0.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.5928 -0.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12.3556 -0.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12.4600 -0.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 33 60 1 0 0 0 0
+ 34 61 1 0 0 0 0
+M CHG 1 3 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+357034
+
+> <PUBCHEM_COMPOUND_CID>
+357034
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+779
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OAAEAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgIUCAAADH7hmCYyyIPQBgCIAiTSWAKCAAAhBwAoiAFIbokLJjLBt5GPcAhm1AHb+AfYyOCOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-4-oxido-7-(phenylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(4-chlorophenyl)-2-hydroxybutanoic acid [(7R)-7-[anilino(oxo)methoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-4-oxido-7-(phenylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-hydroxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-4-oxidanidyl-7-(phenylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-(4-chlorophenyl)-2-hydroxy-butyric acid [(7R)-4-oxido-7-(phenylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H27ClN2O6/c1-2-25(31,18-8-10-19(26)11-9-18)23(29)33-16-17-12-14-28(32)15-13-21(22(17)28)34-24(30)27-20-6-4-3-5-7-20/h3-12,21-22,31H,2,13-16H2,1H3,(H,27,30)/t21-,22?,25?,28?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CGYCEJGQMYDKDT-AYPIWINMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
+
+> <PUBCHEM_EXACT_MASS>
+486.155764
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H27ClN2O6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+486.94468
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)NC4=CC=CC=C4)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC(=O)NC4=CC=CC=C4)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+103
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+486.155764
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 35 320 19 311 2 622 25 822 26 823 27 823 28 825 29 826 30 827 32 828 33 829 31 88 3 330 31 832 34 833 34 8
+
+$$$$
+5281729
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+5281729
+
+> <PUBCHEM_COMPOUND_CID>
+5281729
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+684
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HRSGCYGUWHGOPY-LYHHMGRNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 520 5 69 29 5
+
+$$$$
+5458800
+ CDK 0422161907
+
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+ 10 11 1 0 0 0 0
+ 10 15 1 0 0 0 0
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+ 22 26 1 0 0 0 0
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+ 26 50 1 0 0 0 0
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+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 9 1
+M END
+> <cdk:Title>
+5458800
+
+> <PUBCHEM_COMPOUND_CID>
+5458800
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+745
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1S)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-,22?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AABILZKQMVKFHP-LRBDFNDQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+427.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+427.48862
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+120
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+427.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 510 31 59 2 319 4 522 7 5
+
+$$$$
+6438237
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8511 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
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+ 16 4 1 1 0 0 0
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+ 22 41 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+6438237
+
+> <PUBCHEM_COMPOUND_CID>
+6438237
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+650
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FCEVNJIUIMLVML-DVZMFYIRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(=C)[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 4 57 25 58 26 5
+
+$$$$
+6440654
+ CDK 0422161907
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 10.7496 1.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2545 0.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.6146 -0.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 -0.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4927 3.3974 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.4927 2.3974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.4389 2.0927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.4389 3.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0226 2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5417 2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9673 -0.2295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.1752 -1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 -0.4374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 5.4321 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1263 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9714 -2.2917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 54 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+M END
+> <cdk:Title>
+6440654
+
+> <PUBCHEM_COMPOUND_CID>
+6440654
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+640
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAGUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methyl-1-oxobut-2-enoxy]ethyl]butanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-hydroxy-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-14(5)20(25,12(2)3)19(24)26-11-15-7-9-21-10-8-16(22)17(15)21/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XDYWDZKXDBKDDT-SMLWLWDZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+381.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.46324
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 516 3 518 4 58 28 6
+
+$$$$
+6604611
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 0.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5205 -2.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1678 -2.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.9785 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 2.0008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.5120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 3.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.9322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.4210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5842 -2.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1478 -3.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 0.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 0.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9028 -2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3282 -3.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 23 1 6 0 0 0
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+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+6604611
+
+> <PUBCHEM_COMPOUND_CID>
+6604611
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+627
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14+,15+,18+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BCJMNZRQJAVDLD-PSUHPXPKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 23 617 3 68 26 59 27 5
+
+$$$$
+10569934
+ CDK 0422161907
+
+ 50 53 0 0 0 0 0 0 0 0999 V2000
+ 6.3948 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3352 2.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0747 1.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8229 -1.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2218 -2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8027 1.6598 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2406 0.1977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.7507 -0.2030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4068 -0.9445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3345 0.5966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6117 1.0721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4207 1.6598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.8302 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1117 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1117 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3021 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1558 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9090 -0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0694 -1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8172 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3080 0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1953 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4255 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3257 0.2484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7182 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1765 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5053 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6889 1.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4340 0.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9060 -0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7233 -0.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4056 0.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5743 -0.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3872 -1.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2438 -1.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6051 -2.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4802 -2.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6170 -0.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8298 -1.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6738 1.4024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 11 3 1 1 0 0 0
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+ 9 10 1 0 0 0 0
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+ 14 25 1 0 0 0 0
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+ 17 23 2 0 0 0 0
+ 17 24 1 0 0 0 0
+ 18 23 1 0 0 0 0
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+ 18 37 1 0 0 0 0
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+ 20 42 1 0 0 0 0
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+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+10569934
+
+> <PUBCHEM_COMPOUND_CID>
+10569934
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+648
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQQHUAAH4ACbIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-10-15(21)17(2)8-13(20)24-12-5-7-19-6-4-11(14(12)19)9-23-16(22)18(10,3)25-17/h4,10,12,14-15,21H,5-9H2,1-3H3/t10-,12-,14-,15-,17+,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KQMXUQMWADZGBV-OTVVXEJNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C2(CC(=O)OC3CCN4C3C(=CC4)COC(=O)C1(O2)C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@H]([C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(O2)C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 21 512 28 613 29 611 3 58 19 59 20 6
+
+$$$$
+21771304
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 9.7167 0.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.4598 1.3424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4060 1.0377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4060 2.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9897 1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 2.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9210 1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 0.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.2846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 3.7755 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5839 -0.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7320 -2.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 35 1 0 0 0 0
+ 2 13 1 0 0 0 0
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+ 14 3 1 6 0 0 0
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+ 20 43 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+M END
+> <cdk:Title>
+21771304
+
+> <PUBCHEM_COMPOUND_CID>
+21771304
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+472
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADHzhmAYyCIMABgCIAiDSCAKCAAAgAAAIiAFICIgLNjKAtRCGcAAmwAGbuAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-phenylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-phenylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-oxidanyl-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-phenyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO4/c1-2-18(22,14-6-4-3-5-7-14)17(21)23-12-13-8-10-19-11-9-15(20)16(13)19/h3-8,15-16,20,22H,2,9-12H2,1H3/t15-,16-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZGWFGHLFROCFLB-NUJGCVRESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+317.162708
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+317.37952
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=CC=C1)(C(=O)OCC2=CCN3C2C(CC3)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@](C1=CC=CC=C1)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+317.162708
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 517 19 817 20 819 21 820 22 821 23 822 23 814 3 66 24 6
+
+$$$$
+44284782
+ CDK 0422161907
+
+ 68 71 0 0 0 0 0 0 0 0999 V2000
+ 4.8834 0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3788 0.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6451 -0.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2361 1.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4618 -1.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0216 -1.1747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1434 2.9816 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1434 1.9816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1924 1.6726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6046 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1924 3.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0896 1.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0896 3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6732 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.6680 -0.6366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.7552 -1.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8742 0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6465 -0.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.5431 -2.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1217 0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.8803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1283 -2.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7069 0.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2102 -1.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 34 67 1 0 0 0 0
+ 35 68 1 0 0 0 0
+M END
+> <cdk:Title>
+44284782
+
+> <PUBCHEM_COMPOUND_CID>
+44284782
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+786
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAACAAADHzhmAYyCIMABgCIAiDSCAKCAAAgAAAIiAFICIgLJjKAtRCHcAAmwAGbuAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-(2-hydroxy-2-phenyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-phenylbutanoic acid [(7S,8R)-7-(2-hydroxy-1-oxo-2-phenylbutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-(2-hydroxy-2-phenylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-phenylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-(2-oxidanyl-2-phenyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-oxidanyl-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-phenyl-butyric acid [(7S,8R)-7-(2-hydroxy-2-phenyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C28H33NO6/c1-3-27(32,21-11-7-5-8-12-21)25(30)34-19-20-15-17-29-18-16-23(24(20)29)35-26(31)28(33,4-2)22-13-9-6-10-14-22/h5-15,23-24,32-33H,3-4,16-19H2,1-2H3/t23-,24+,27?,28?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BORFDJJPVYFHPC-ULIBHWOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.4
+
+> <PUBCHEM_EXACT_MASS>
+479.230788
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C28H33NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+479.56472
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=CC=C1)(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC)(C4=CC=CC=C4)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C1=CC=CC=C1)(C(=O)OCC2=CCN3[C@H]2[C@H](CC3)OC(=O)C(CC)(C4=CC=CC=C4)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+479.230788
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 519 25 819 26 824 30 824 31 825 28 826 29 828 32 829 32 817 3 330 33 831 34 833 35 834 35 821 5 38 36 5
+
+$$$$
+44284870
+ CDK 0422161907
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ 8.4598 2.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7167 -0.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -0.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1424 -2.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5817 -2.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4598 1.9969 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4598 0.9969 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.4060 0.6922 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.4060 2.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9897 1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9344 -1.6300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 3.2872 -1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3090 -1.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3330 -0.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5976 -0.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1201 -0.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7320 -2.7998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 23 2 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 6 1
+M END
+> <cdk:Title>
+44284870
+
+> <PUBCHEM_COMPOUND_CID>
+44284870
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+501
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAECAAADHzhmAYyCIMQBgCIAiDSCAKCAAAgAAAoiAFICIgLNjKAtRCGcAAmwAGbuAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-phenyl-propanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-phenylpropanoic acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-phenylpropanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-oxidanyl-2-phenyl-propanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-phenyl-propionic acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H21NO5/c1-17(21,13-5-3-2-4-6-13)16(20)23-11-12-7-9-18(22)10-8-14(19)15(12)18/h2-7,14-15,19,21H,8-11H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MTBGMUGBSOIFQN-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+319.141973
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H21NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+319.35234
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+84.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+319.141973
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 317 19 817 20 819 21 88 2 320 22 821 23 822 23 816 4 37 12 3
+
+$$$$
+44374459
+ CDK 0422161907
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 7.4817 2.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7386 -0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6036 -2.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 1.8930 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4817 0.8930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4279 0.5882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.4279 2.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0115 1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 2.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9428 1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4825 0.2730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9904 0.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 2.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1769 2.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 0.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 1.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 2.7684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9937 2.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3228 1.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2432 -0.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8356 -0.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3452 -0.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.4012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.2787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 7 2 1 1 0 0 0
+ 2 32 1 0 0 0 0
+ 3 13 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 4 14 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 21 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 20 2 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 5 1
+M END
+> <cdk:Title>
+44374459
+
+> <PUBCHEM_COMPOUND_CID>
+44374459
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+416
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAECAAADDzhmAYwCIMQBgCIAiDSCACCAAAkAAAoiAEICMgKNjKAtRiGcQAmwAGYqYfYyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl benzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+benzoic acid [(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl benzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl benzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+benzoic acid [(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H17NO4/c17-13-7-9-16(19)8-6-12(14(13)16)10-20-15(18)11-4-2-1-3-5-11/h1-6,13-14,17H,7-10H2/t13-,14?,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZMLQUVILQALWFC-VQCLRJIVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+275.115758
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H17NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+275.29978
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1C[N+]2(CC=C(C2C1O)COC(=O)C3=CC=CC=C3)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1C[N+]2(CC=C(C2[C@@H]1O)COC(=O)C3=CC=CC=C3)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+64.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+275.115758
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 1 315 16 815 17 816 18 817 19 818 20 819 20 87 2 56 11 3
+
+$$$$
+44374601
+ CDK 0422161907
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 7.4190 3.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6759 -0.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -2.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.0100 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.0100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 0.7052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 2.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.6170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.8249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -1.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 0.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 0.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 2.6239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 2.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 2.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 2.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 1.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 -0.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 -0.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0840 -2.0016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2922 -0.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5568 -0.0324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0792 -0.7677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6408 -3.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 9 2 1 1 0 0 0
+ 2 32 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 40 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 18 1 0 0 0 0
+ 6 41 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 21 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 29 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 19 34 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+44374601
+
+> <PUBCHEM_COMPOUND_CID>
+44374601
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+439
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-methylbutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-methyl-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO6/c1-8(15)13(2,18)12(17)20-7-9-3-5-14(19)6-4-10(16)11(9)14/h3,8,10-11,15-16,18H,4-7H2,1-2H3/t8?,10-,11-,13?,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XWDGKNTYBVTEEY-APUQPUHHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-2
+
+> <PUBCHEM_EXACT_MASS>
+287.136887
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+287.30894
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+105
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+287.136887
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 316 17 318 33 39 2 58 21 6
+
+$$$$
+44559289
+ CDK 0422161907
+
+ 63 64 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -1.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -0.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3674 -0.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 3.3897 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 2.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 3.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 3.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -0.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.2257 -1.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 -0.4347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.6691 0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 -1.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 -1.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6996 -1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0102 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3424 -3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9888 -2.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2994 -3.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 1.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 3.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 4.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 4.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 4.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 4.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.8897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+M END
+> <cdk:Title>
+44559289
+
+> <PUBCHEM_COMPOUND_CID>
+44559289
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+742
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methyl-1-oxobut-2-enoxy]ethyl]butanoic acid [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-hydroxy-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO7/c1-7-14(4)20(25)29-15(5)22(27,13(2)3)21(26)28-12-17-8-10-23-11-9-18(19(17)23)30-16(6)24/h7-8,13,15,18-19,27H,9-12H2,1-6H3/b14-7+/t15-,18+,19+,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YYQUGDOAQAPTLK-PSNPPMOJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+423.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+423.49992
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+423.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 620 4 69 31 5
+
+$$$$
+71449185
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 4.8834 0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3788 0.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5628 -2.0027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+M END
+> <cdk:Title>
+71449185
+
+> <PUBCHEM_COMPOUND_CID>
+71449185
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+472
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADHzhmAYyCIMABgCIAiDSCAKCAAAgAAAIiAFICIgLNjKAlRCHcAAmwAGbmAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-phenylbutanoic acid [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-phenylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2S)-2-oxidanyl-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-phenyl-butyric acid [(1S,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO4/c1-2-18(22,14-6-4-3-5-7-14)17(21)23-15-9-11-19-10-8-13(12-20)16(15)19/h3-8,15-16,20,22H,2,9-12H2,1H3/t15-,16+,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OPPDIFZZBCFSSI-JZXOWHBKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+317.162708
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+317.37952
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=CC=C1)(C(=O)OC2CCN3C2C(=CC3)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+317.162708
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 517 19 817 20 819 21 820 22 821 23 822 23 815 3 56 24 5
+
+$$$$
+71449186
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 4.8834 0.3760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 47 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 6 1
+M END
+> <cdk:Title>
+71449186
+
+> <PUBCHEM_COMPOUND_CID>
+71449186
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+516
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAECAAADHzhmAYyCIMQBgCIAiDSCAKCAAAgAAAoiAFICIgLNjKAlRCHcAAmwAGbmAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-phenylbutanoic acid [(1S,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-phenylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8R)-7-(hydroxymethyl)-4-oxidanidyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-oxidanyl-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-phenyl-butyric acid [(1S,8R)-7-methylol-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-2-18(22,14-6-4-3-5-7-14)17(21)24-15-9-11-19(23)10-8-13(12-20)16(15)19/h3-8,15-16,20,22H,2,9-12H2,1H3/t15-,16+,18-,19?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IOJAGKJQHGKBCB-GKMDZDJDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=CC=C1)(C(=O)OC2CC[N+]3(C2C(=CC3)CO)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)CO)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+84.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 518 20 818 21 86 2 320 22 821 23 822 24 823 24 816 5 57 25 5
+
+$$$$
+71458133
+ CDK 0422161907
+
+ 69 72 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+71458133
+
+> <PUBCHEM_COMPOUND_CID>
+71458133
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+834
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAECAAADHzhmAYyCIMQBgCIAiDSCAKCAAAgAAAoiAFICIgLJjKAtRCHcAAmwAGbuAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(2S)-2-hydroxy-2-phenyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-phenylbutanoic acid [(7S,8R)-7-[(2S)-2-hydroxy-1-oxo-2-phenylbutoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(2S)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-4-oxidanidyl-7-[(2S)-2-oxidanyl-2-phenyl-butanoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-oxidanyl-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-phenyl-butyric acid [(7S,8R)-7-[(2S)-2-hydroxy-2-phenyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C28H33NO7/c1-3-27(32,21-11-7-5-8-12-21)25(30)35-19-20-15-17-29(34)18-16-23(24(20)29)36-26(31)28(33,4-2)22-13-9-6-10-14-22/h5-15,23-24,32-33H,3-4,16-19H2,1-2H3/t23-,24+,27?,28-,29?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SPSDRMFMSHXJGD-IRNGFQEPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+495.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C28H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+495.56412
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(CC)(C4=CC=CC=C4)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)C(CC)(C4=CC=CC=C4)O)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+495.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+36
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 58 2 321 25 821 26 825 29 826 30 827 31 827 32 829 33 830 33 831 34 832 35 834 36 835 36 818 5 522 7 39 37 5
+
+$$$$
+76313095
+ CDK 0422161907
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+76313095
+
+> <PUBCHEM_COMPOUND_CID>
+76313095
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+701
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H33NO7/c1-7-14(4)19(23)29-17-9-11-22(26)10-8-16(18(17)22)12-28-20(24)21(25,13(2)3)15(5)27-6/h7-8,13,15,17-18,25H,9-12H2,1-6H3/b14-7-/t15-,17+,18-,21+,22?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BYULTWMIZDJPPV-OFDFDHQNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+411.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+411.48922
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)OC)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+100
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+411.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 58 2 318 4 621 6 59 30 5
+
+$$$$
+76315880
+ CDK 0422161907
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.5667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.5890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 1.1002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0181 2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 2.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.3440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.8328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4061 0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1132 -2.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1473 -2.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.1432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.4037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1757 -2.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.4601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6748 -2.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5516 -2.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5516 -2.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5484 -2.6383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9868 -3.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7462 -2.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0927 -2.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -3.4528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3327 -2.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 17 2 0 0 0 0
+ 4 22 2 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 25 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 26 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 8 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 9 30 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 19 1 1 0 0 0
+ 13 34 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 23 1 1 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 24 2 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+76315880
+
+> <PUBCHEM_COMPOUND_CID>
+76315880
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+607
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADzzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIIPYSBAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO4/c1-11-12(2)17(21)24-15-7-9-20-8-6-14(16(15)20)10-23-18(22)19(4,5)13(11)3/h6,11,13,15-16H,2,7-10H2,1,3-5H3/t11-,13+,15+,16+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PKTONOKIJFFFTO-KSZJFAHPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.5
+
+> <PUBCHEM_EXACT_MASS>
+333.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.42198
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@H](C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+13 19 515 23 56 25 57 26 5
+
+$$$$
+76330453
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 1.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 0.5826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5205 -1.7902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 1.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1678 -2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -0.8951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7195 -3.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 3.5156 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 2.5379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 2.0491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 3.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.3951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9430 -0.8839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -1.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -1.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4266 -3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3925 -3.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 1.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 3.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 2.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 4.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 4.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 4.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 4.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.9791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 1.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 0.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -1.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -1.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5842 -1.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1478 -2.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 0.6049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 0.6049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9028 -1.8443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -1.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.5151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -1.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2320 -3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9914 -3.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5530 -2.7345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 18 3 1 6 0 0 0
+ 3 48 1 0 0 0 0
+ 4 20 2 0 0 0 0
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+ 5 27 1 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 24 1 1 0 0 0
+ 17 40 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 25 2 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+M END
+> <cdk:Title>
+76330453
+
+> <PUBCHEM_COMPOUND_CID>
+76330453
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+728
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO7/c1-4-14-9-12(2)20(25,11-27-13(3)22)19(24)26-10-15-5-7-21-8-6-16(17(15)21)28-18(14)23/h4-5,12,16-17,25H,6-11H2,1-3H3/b14-4+/t12-,16-,17-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KLRFTGKPNAYUMI-QTMWKHJZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+393.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+393.43088
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(COC(=O)C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(COC(=O)C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+393.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 517 24 518 3 69 29 5
+
+$$$$
+76334042
+ CDK 0422161907
+
+ 60 61 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 3.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.1879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 -0.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 -1.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -2.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.2736 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.2736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 0.9646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 29 60 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 9 1
+M END
+> <cdk:Title>
+76334042
+
+> <PUBCHEM_COMPOUND_CID>
+76334042
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+730
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-,21?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KDJGEXAPDZNXSD-KCFAIRMISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.6
+
+> <PUBCHEM_EXACT_MASS>
+413.204967
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+413.46204
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+131
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+413.204967
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 610 30 59 2 319 4 522 8 6
+
+$$$$
+59827875
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
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+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+59827875
+
+> <PUBCHEM_COMPOUND_CID>
+59827875
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+644
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADjzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIYPYSBANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H25NO4/c1-5-13-10-12(2)19(3,4)18(22)23-11-14-6-8-20-9-7-15(16(14)20)24-17(13)21/h5-6,15-16H,2,7-11H2,1,3-4H3/b13-5-/t15-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YUVWOFDWHUUFOF-FNZINBBUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+331.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+331.4061
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(=C)C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+331.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 25 57 26 5
+
+$$$$
+91554673
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
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+ 10 12 2 0 0 0 0
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+ 13 34 1 0 0 0 0
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+ 14 16 1 0 0 0 0
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+ 15 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 22 2 3 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+91554673
+
+> <PUBCHEM_COMPOUND_CID>
+91554673
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+644
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADjzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIYPYSBANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H25NO4/c1-5-13-10-12(2)19(3,4)18(22)23-11-14-6-8-20-9-7-15(16(14)20)24-17(13)21/h5-6,15-16H,2,7-11H2,1,3-4H3/t15-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YUVWOFDWHUUFOF-HZPDHXFCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+331.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+331.4061
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+331.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+18 22 16 25 57 26 5
+
+$$$$
+31745
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 0.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9835 -2.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6308 -2.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.9785 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 2.0008 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 1.5120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.0181 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 3.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.4210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 1.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0473 -2.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6109 -3.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3658 -2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0225 0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7913 -3.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 42 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 48 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
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+ 15 36 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 2 3 0 0 0
+ 20 21 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+M END
+> <cdk:Title>
+31745
+
+> <PUBCHEM_COMPOUND_CID>
+31745
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+667
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SVCNNZDUGWLODJ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 22 318 23 18 26 39 27 3
+
+$$$$
+33555
+ CDK 0422161907
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 -0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.4778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 1.1688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3685 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.1404 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.2257 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 -1.3467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6996 -2.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0978 -2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8428 -1.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5559 -3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4315 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3840 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 -1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 -3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5397 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4923 -0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6168 -0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2274 0.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.7497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5717 -3.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3063 -2.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8274 -1.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 20 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 48 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 25 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+33555
+
+> <PUBCHEM_COMPOUND_CID>
+33555
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+546
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-11(2)18(22,12(3)23-5)17(21)24-10-14-6-8-19-9-7-15(16(14)19)25-13(4)20/h6,11-12,15-16,22H,7-10H2,1-5H3/t12?,15-,16?,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TYFHUMUZGWLROC-OTPKUTMYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 516 17 318 38 38 26 3
+
+$$$$
+43040
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 5.5525 0.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0479 0.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9052 0.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6908 -1.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.7082 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.7082 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8615 1.3992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2737 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7588 1.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7588 3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0694 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+M END
+> <cdk:Title>
+43040
+
+> <PUBCHEM_COMPOUND_CID>
+43040
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+446
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBBIAoQAHEAAGwACYIAPYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S)-7-pentanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+pentanoic acid [(7S)-7-(1-oxopentoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S)-7-pentanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl pentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S)-7-pentanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+valeric acid [(7S)-7-valeryloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO4/c1-3-5-7-16(20)22-13-14-9-11-19-12-10-15(18(14)19)23-17(21)8-6-4-2/h9,15,18H,3-8,10-13H2,1-2H3/t15-,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RNPFYZLWVMKCHI-BUSXIPJBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.6
+
+> <PUBCHEM_EXACT_MASS>
+323.209658
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+323.42716
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+323.209658
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 56 10 3
+
+$$$$
+72614
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 3.8527 -2.9249 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.6571 -1.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 2.6588 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0977 1.6811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2510 1.1923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5564 2.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0778 2.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0977 -1.2519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+M END
+> <cdk:Title>
+72614
+
+> <PUBCHEM_COMPOUND_CID>
+72614
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+639
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgIACAAADX/hgEYCCAMABgCIAiDSCAKAAAAgAAAACAFIAwgDBBIBoQAHUAAGwACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13-,14-,17-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CKPJPJSVQMEGBC-SQEGYQCZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+387.144865
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H26ClNO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+387.85514
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)Cl)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)(C(C)Cl)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+387.144865
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+22 1 310 28 517 23 516 4 520 5 69 27 5
+
+$$$$
+107939
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5594 1.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 25 50 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+107939
+
+> <PUBCHEM_COMPOUND_CID>
+107939
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+656
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/t11-,14-,15-,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PLGBHVNNYDZWGZ-SVYPQVFCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 22 57 2 320 24 118 4 68 26 59 27 5
+
+$$$$
+119052
+ CDK 0422161907
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 5.8324 -1.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2229 0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6248 0.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7806 -0.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0487 -1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5661 3.1869 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3569 2.2151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0391 -1.1992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2229 1.7151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9629 -0.8165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9599 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5548 3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4909 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5391 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0705 2.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7802 -0.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4758 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5717 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5731 -2.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4909 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.6169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.1248 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3143 -3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9319 2.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9999 1.3703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5357 -1.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3254 1.8813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4964 2.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1444 3.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4261 3.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5391 -2.6852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1379 -2.2256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5158 1.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5593 2.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6956 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0636 -0.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9491 0.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0798 0.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7029 0.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1014 0.8227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3101 -0.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4632 -0.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.6537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7154 -3.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7527 -3.7283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 11 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 22 5 1 1 0 0 0
+ 5 48 1 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 27 1 6 0 0 0
+ 11 19 1 6 0 0 0
+ 11 28 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 18 2 0 0 0 0
+ 14 21 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 25 2 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+M END
+> <cdk:Title>
+119052
+
+> <PUBCHEM_COMPOUND_CID>
+119052
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+687
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbMAPY7HzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,11,13-14,22H,1,5-9H2,2-3H3/t11-,13+,14+,17+,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XCEPKQNOWNOSFH-CGPXFRKCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C2(O1)CC(=C)C(C(=O)OCC3=CCN4C3C(CC4)OC2=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC2=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 610 27 611 19 622 5 58 26 6
+
+$$$$
+119390
+ CDK 0422161907
+
+ 63 64 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 3.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5652 0.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3160 -1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4634 -2.9015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.6458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.6458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 1.3368 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -0.9724 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3375 -1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1527 -1.9510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6482 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5437 -0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2022 -2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7956 -3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0438 1.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 3.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 3.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 2.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.3032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0015 -1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1504 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6715 0.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0589 -2.3218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8409 -2.7185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2375 -1.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9370 -0.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0096 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6129 -2.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3948 -2.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1037 0.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7300 -0.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -1.9313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -1.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -1.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3341 -3.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3815 -4.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2570 -4.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.5219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.1238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 52 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 21 1 0 0 0 0
+ 6 53 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 7 29 1 0 0 0 0
+ 8 20 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 28 2 3 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 43 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 9 1
+M END
+> <cdk:Title>
+119390
+
+> <PUBCHEM_COMPOUND_CID>
+119390
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+745
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(2-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [7-(2-methyl-1-oxobut-2-enoxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(2-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(2-methylbut-2-enoyloxy)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butyric acid [7-(2-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AABILZKQMVKFHP-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+427.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+427.48862
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+120
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+427.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 31 311 32 319 20 39 2 322 42 323 28 1
+
+$$$$
+148316
+ CDK 0422161907
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 2.3601 -3.2906 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2945 -1.2553 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 1.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.1747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.9816 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.9816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8834 1.6726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 28 29 1 0 0 0 0
+ 28 48 1 0 0 0 0
+M END
+> <cdk:Title>
+148316
+
+> <PUBCHEM_COMPOUND_CID>
+148316
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+639
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAGAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgIAAAAADD7hmCYwCIMABACIAiDSCACCAAAkBQAIiAEICsgKJjKBtxiHMQAmwAGYqYfYyCCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(4-chlorobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-chlorobenzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+4-chlorobenzoic acid [(7R,8R)-7-[(4-chlorophenyl)-oxomethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(4-chlorobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-chlorobenzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(4-chlorophenyl)carbonyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-chloranylbenzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+4-chlorobenzoic acid [(7R,8R)-7-(4-chlorobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H19Cl2NO4/c23-17-5-1-14(2-6-17)21(26)28-13-16-9-11-25-12-10-19(20(16)25)29-22(27)15-3-7-18(24)8-4-15/h1-9,19-20H,10-13H2/t19-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UVQGGWXPRUXXSY-WOJBJXKFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+4.4
+
+> <PUBCHEM_EXACT_MASS>
+431.069113
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H19Cl2NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+432.29656
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1OC(=O)C3=CC=C(C=C3)Cl)COC(=O)C4=CC=C(C=C4)Cl
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@@H]2[C@@H]1OC(=O)C3=CC=C(C=C3)Cl)COC(=O)C4=CC=C(C=C4)Cl
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+431.069113
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 19 817 20 819 22 820 23 821 24 821 25 822 26 823 26 824 27 825 28 827 29 828 29 89 3 68 30 5
+
+$$$$
+148317
+ CDK 0422161907
+
+ 72 75 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+148317
+
+> <PUBCHEM_COMPOUND_CID>
+148317
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+839
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+11
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAAAAADDzhmAYyDoMABACIAiDSCACCCAAkIAAAiAEOiMgPJzKEtRqHMSInwBWaqYfa7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3,4,5-trimethoxybenzoic acid [(7R,8R)-7-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3,4,5-trimethoxyphenyl)carbonyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3,4,5-trimethoxybenzoic acid [(7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C28H33NO10/c1-32-20-11-17(12-21(33-2)25(20)36-5)27(30)38-15-16-7-9-29-10-8-19(24(16)29)39-28(31)18-13-22(34-3)26(37-6)23(14-18)35-4/h7,11-14,19,24H,8-10,15H2,1-6H3/t19-,24-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AJFKVHZDMYZEKR-NTKDMRAZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3
+
+> <PUBCHEM_EXACT_MASS>
+543.210446
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C28H33NO10
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+543.56232
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COC1=CC(=CC(=C1OC)OC)C(=O)OCC2=CCN3C2C(CC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COC1=CC(=CC(=C1OC)OC)C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+543.210446
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+39
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+13 1 612 40 521 23 821 24 823 27 824 26 825 29 825 30 826 28 827 28 829 32 830 31 831 33 832 33 8
+
+$$$$
+148318
+ CDK 0422161907
+
+ 54 59 0 0 0 0 0 0 0 0999 V2000
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+ 32 52 1 0 0 0 0
+ 33 53 1 0 0 0 0
+ 33 54 1 0 0 0 0
+M END
+> <cdk:Title>
+148318
+
+> <PUBCHEM_COMPOUND_CID>
+148318
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+801
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWJEiAAwYAAAAAAQAEgBQAAAHgAAAAAADDzhmAcwDoMABACIAiDSCACCCAAkIAAIiAEOiMgfJjKEtRqnMSImwBGeqYfa7DzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(1,3-benzodioxole-5-carbonyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+1,3-benzodioxole-5-carboxylic acid [(7R,8R)-7-[1,3-benzodioxol-5-yl(oxo)methoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(1,3-benzodioxole-5-carbonyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(1,3-benzodioxol-5-ylcarbonyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+piperonylic acid [(7R,8R)-7-piperonyloyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H21NO8/c26-23(14-1-3-17-20(9-14)31-12-29-17)28-11-16-5-7-25-8-6-19(22(16)25)33-24(27)15-2-4-18-21(10-15)32-13-30-18/h1-5,9-10,19,22H,6-8,11-13H2/t19-,22-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ABWRNWMKRARKOX-DENIHFKCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+451.126717
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H21NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+451.42544
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1OC(=O)C3=CC4=C(C=C3)OCO4)COC(=O)C5=CC6=C(C=C5)OCO6
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@@H]2[C@@H]1OC(=O)C3=CC4=C(C=C3)OCO4)COC(=O)C5=CC6=C(C=C5)OCO6
+
+> <PUBCHEM_CACTVS_TPSA>
+92.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+451.126717
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 510 34 619 21 819 22 821 24 822 25 823 27 823 28 824 26 825 26 827 29 828 31 829 30 830 31 8
+
+$$$$
+148326
+ CDK 0422161907
+
+ 54 57 0 0 0 0 0 0 0 0999 V2000
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+ 29 54 1 0 0 0 0
+M END
+> <cdk:Title>
+148326
+
+> <PUBCHEM_COMPOUND_CID>
+148326
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+604
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAAAAADDzhmAYwCIMABACIAiDSCACCAAAgAAAIiAEIAIgKJDKAtRCHMAAmwAGYqAfYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(2-phenylacetyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylacetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-phenylacetic acid [(7R,8R)-7-(1-oxo-2-phenylethoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(2-phenylacetyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylacetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(2-phenylethanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-phenylacetic acid [(7R,8R)-7-(2-phenylacetyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H25NO4/c26-22(15-18-7-3-1-4-8-18)28-17-20-11-13-25-14-12-21(24(20)25)29-23(27)16-19-9-5-2-6-10-19/h1-11,21,24H,12-17H2/t21-,24-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QIXPMPOCCAHOQR-ZJSXRUAMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3
+
+> <PUBCHEM_EXACT_MASS>
+391.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+391.4596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1OC(=O)CC3=CC=CC=C3)COC(=O)CC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@@H]2[C@@H]1OC(=O)CC3=CC=CC=C3)COC(=O)CC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+391.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 617 19 817 20 819 22 820 23 821 24 821 25 822 26 823 26 824 27 825 28 827 29 828 29 86 30 5
+
+$$$$
+153499
+ CDK 0422161907
+
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+ 17 23 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 24 2 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+153499
+
+> <PUBCHEM_COMPOUND_CID>
+153499
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+613
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FLUOSFVUPTUYEX-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 36 316 37 317 23 37 25 38 26 3
+
+$$$$
+156006
+ CDK 0422161907
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 -0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.4778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 1.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.1404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.2257 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 -1.3467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.6691 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0978 -2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9964 -1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5559 -3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4315 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3840 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 -1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 -3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5397 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4923 -0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6168 -0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2274 0.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.7497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3278 -2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 20 1 0 0 0 0
+ 2 15 1 0 0 0 0
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+ 16 3 1 6 0 0 0
+ 3 47 1 0 0 0 0
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+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
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+ 20 24 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+M END
+> <cdk:Title>
+156006
+
+> <PUBCHEM_COMPOUND_CID>
+156006
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+531
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RKDOFSJTBIDAHX-OFSOMGBPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+341.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.39938
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 616 3 619 4 68 25 5
+
+$$$$
+156038
+ CDK 0422161907
+
+ 64 66 0 0 0 0 0 0 0 0999 V2000
+ 5.1478 -1.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8458 -1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2727 0.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 2.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6119 -0.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6788 -1.8044 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4158 -1.1373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2818 -1.6373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0726 -2.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0839 -2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4076 -0.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 -1.1373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0139 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 1.3627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.3025 -2.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 1.8627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3068 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7289 -2.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2987 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 2.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5658 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1960 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8491 -0.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7829 -2.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0717 -3.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6891 -2.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -2.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2126 -3.3186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4730 -0.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6037 -1.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0694 0.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4939 -0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8924 0.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6581 -1.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6678 0.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2693 -0.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4168 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1463 1.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2210 -2.5071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3733 -3.3706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.9163 -2.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3527 -1.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2842 -0.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9670 -0.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7264 -0.9092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1647 -0.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3564 1.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5971 1.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0356 0.3541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4999 2.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 3.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2599 2.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8716 0.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
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+ 23 46 1 0 0 0 0
+ 24 30 1 0 0 0 0
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+ 27 48 1 0 0 0 0
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+ 27 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
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+ 29 63 1 0 0 0 0
+ 30 55 1 0 0 0 0
+ 30 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+M END
+> <cdk:Title>
+156038
+
+> <PUBCHEM_COMPOUND_CID>
+156038
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+778
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MPPSDVYCCOJJIB-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+439.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.49932
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)(C(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 14 311 12 323 29 318 4 320 5 3
+
+$$$$
+156169
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -2.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.6890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.7217 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.7440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 1.2552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0181 2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 2.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.6778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.1890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.1890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4061 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.6778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.9870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.7588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.2471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9766 -2.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1299 -0.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2956 -0.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1422 -2.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0927 -2.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -3.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3327 -2.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.9990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -2.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -2.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
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+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+M END
+> <cdk:Title>
+156169
+
+> <PUBCHEM_COMPOUND_CID>
+156169
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+531
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQAHUAAGwACbIAPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H25NO5/c1-9-10(2)15(19)17(21)22-8-12-4-6-18-7-5-13(14(12)18)23-16(20)11(9)3/h4,9-11,13-15,19H,5-8H2,1-3H3/t9?,10?,11?,13-,14-,15?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GFXWTYYPYYHXDK-GLDVEYQJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+323.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+323.3841
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+323.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+8
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 33 315 34 316 35 319 38 37 24 58 25 5
+
+$$$$
+156170
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.4611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8571 -2.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 3.4330 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.4611 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.9611 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2590 2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6310 -1.2460 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 3.6310 -1.2460 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 3.2483 -2.1698 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -2.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 0.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2569 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9855 -0.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6422 -2.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3378 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+M END
+> <cdk:Title>
+156170
+
+> <PUBCHEM_COMPOUND_CID>
+156170
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+531
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBYAoQAHUAAH4ACYIAPYbgxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H25NO5/c1-9-10(2)16(20)23-13-5-7-18-6-4-12(15(13)18)8-22-17(21)14(9)11(3)19/h4,9-11,13-15,19H,5-8H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PDQYTWFUGHCZNA-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+323.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+323.3841
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1C(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1C(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+323.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 33 315 34 316 35 319 38 37 24 38 25 3
+
+$$$$
+156778
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0000 0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.6191 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 1.3101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.3105 -1.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2233 -0.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7445 0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0100 -0.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9470 -3.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7290 -3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.1767 0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8030 -0.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+M END
+> <cdk:Title>
+156778
+
+> <PUBCHEM_COMPOUND_CID>
+156778
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+573
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO7/c1-10(19)17(23,16(3,4)22)15(21)24-9-12-5-7-18-8-6-13(14(12)18)25-11(2)20/h5,10,13-14,19,22-23H,6-9H2,1-4H3/t10-,13+,14+,17-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IHRIHUJNKKMIDN-YYGKBEQOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+357.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+357.39878
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)(C(C)(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+357.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 519 5 69 26 5
+
+$$$$
+157017
+ CDK 0422161907
+
+ 69 71 0 0 0 0 0 0 0 0999 V2000
+ 5.1478 -0.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 1.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8458 -1.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2941 -2.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 1.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 0.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7210 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 3.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6119 0.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6788 -1.4770 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4158 -0.8099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2818 -1.3099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0726 -2.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0839 -2.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4076 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 -0.8099 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2818 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5870 -1.5170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0139 -1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 0.1901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0139 1.6901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8799 -2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 2.1901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0480 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4062 -0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 2.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1387 -3.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 3.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4744 2.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7891 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -1.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9688 -1.8104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0717 -2.9018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6891 -2.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -2.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2126 -2.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4730 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6037 -1.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0694 0.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4939 0.1075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8924 0.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 1.0401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5243 -1.7163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3180 -2.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6160 2.6151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4374 1.3235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7618 -1.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9140 -0.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0505 -0.4356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2842 -1.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1336 -2.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5398 -3.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2992 -3.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7376 -3.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4999 3.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 3.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2599 3.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9823 2.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1188 2.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9665 1.8948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1902 0.6258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6286 -0.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3880 0.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4769 0.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1594 1.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 54 1 0 0 0 0
+ 4 21 1 0 0 0 0
+ 4 55 1 0 0 0 0
+ 5 26 1 0 0 0 0
+ 5 30 1 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 68 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 69 1 0 0 0 0
+ 9 29 2 0 0 0 0
+ 10 30 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 35 1 1 0 0 0
+ 13 14 1 0 0 0 0
+ 13 36 1 1 0 0 0
+ 14 15 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 28 1 0 0 0 0
+ 23 30 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 27 1 0 0 0 0
+ 24 29 1 0 0 0 0
+ 25 31 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 32 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 27 33 1 0 0 0 0
+ 27 34 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 31 56 1 0 0 0 0
+ 31 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 32 59 1 0 0 0 0
+ 32 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 33 63 1 0 0 0 0
+ 33 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+ 34 66 1 0 0 0 0
+ 34 67 1 0 0 0 0
+M END
+> <cdk:Title>
+157017
+
+> <PUBCHEM_COMPOUND_CID>
+157017
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+874
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+11
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H35NO10/c1-6-21(5,29)23(31)17(25)18(26)33-13(4)22(30,12(2)3)19(27)32-11-14-7-9-24-10-8-15(16(14)24)34-20(23)28/h7,12-13,15-17,25,29-31H,6,8-11H2,1-5H3/t13?,15-,16-,17?,21?,22?,23?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZMTPMWQLYFVWSP-YHWJFGDTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+485.226096
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H35NO10
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+485.5247
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)C)O)C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C(C)C)O)C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+163
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+485.226096
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 35 513 36 521 25 323 46 324 27 326 49 319 3 3
+
+$$$$
+158192
+ CDK 0422161907
+
+ 49 53 0 0 0 0 0 0 0 0999 V2000
+ 4.2593 -0.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2071 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8320 0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6735 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1213 -0.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3716 -1.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4888 3.1869 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9142 -2.3240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4659 -0.6510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2071 -1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3898 -1.0336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1730 -3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8801 -2.0652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.9659 0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6980 2.2151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8320 1.7151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3396 -2.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0949 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9238 -3.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3801 -1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9844 2.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5791 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6452 -1.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8515 -2.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0092 -1.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1190 -3.9076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7907 -3.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1230 2.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0550 1.3703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7202 -2.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3126 -2.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9591 -2.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5584 2.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7295 1.8813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6288 3.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9104 3.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3044 -3.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9508 -3.6836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5432 -3.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 2.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5391 1.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3593 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2463 -2.4367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9893 0.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9587 0.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 9 2 1 6 0 0 0
+ 2 13 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 14 4 1 6 0 0 0
+ 4 47 1 0 0 0 0
+ 5 23 1 0 0 0 0
+ 5 26 1 0 0 0 0
+ 6 15 2 0 0 0 0
+ 7 23 2 0 0 0 0
+ 8 16 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 18 1 1 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 14 23 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 32 1 1 0 0 0
+ 17 19 1 0 0 0 0
+ 17 33 1 1 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 25 2 0 0 0 0
+ 22 26 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+M END
+> <cdk:Title>
+158192
+
+> <PUBCHEM_COMPOUND_CID>
+158192
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+722
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEiQAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO7/c1-10-18(26-10)8-17(9-24-17)16(2,22)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10-,12+,13+,16-,17-,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LTFQUYMOUGXPEW-SAUXSIBXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+365.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.37772
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C2(O1)CC3(CO3)C(C(=O)OCC4=CCN5C4C(CC5)OC2=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C2(O1)C[C@]3(CO3)[C@@](C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+101
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 11 312 18 516 32 517 33 59 2 614 4 6
+
+$$$$
+162662
+ CDK 0422161907
+
+ 52 55 0 0 0 0 0 0 0 0999 V2000
+ 5.1924 1.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 52 1 0 0 0 0
+M CHG 1 5 -1
+M CHG 1 7 -1
+M CHG 1 10 1
+M CHG 1 11 1
+M END
+> <cdk:Title>
+162662
+
+> <PUBCHEM_COMPOUND_CID>
+162662
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+803
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7PAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAEAAAADDzhmAYwyIMQRACJAiTSSwCCAAAkAgAoiAEIbMoKJjKAtZmHMQBmwAGY6YfY2SGeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(4-nitrobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-nitrobenzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+4-nitrobenzoic acid [7-[(4-nitrophenyl)-oxomethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(4-nitrobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-nitrobenzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(4-nitrophenyl)carbonyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-nitrobenzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+4-nitrobenzoic acid [7-(4-nitrobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H19N3O8/c26-21(14-1-5-17(6-2-14)24(28)29)32-13-16-9-11-23-12-10-19(20(16)23)33-22(27)15-3-7-18(8-4-15)25(30)31/h1-9,19-20H,10-13H2
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GTRITHBPPJIKNF-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+453.117215
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H19N3O8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+453.40156
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])COC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C(C2C1OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])COC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+148
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+453.117215
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 34 313 35 321 23 821 24 823 26 824 27 825 29 825 30 826 28 827 28 829 31 830 32 831 33 832 33 8
+
+$$$$
+165417
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
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+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+M END
+> <cdk:Title>
+165417
+
+> <PUBCHEM_COMPOUND_CID>
+165417
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+635
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)26-13-5-7-19-6-4-12(14(13)19)8-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13-,14?,17?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KWEQCWXCFQWUQU-AUBWXPIGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+369.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+369.40948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(C(C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C1(C)O)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+369.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 515 33 316 23 517 24 319 26 39 27 3
+
+$$$$
+165551
+ CDK 0422161907
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
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+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <cdk:Title>
+165551
+
+> <PUBCHEM_COMPOUND_CID>
+165551
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+778
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAAD1zhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYIoQQHUAAH4ACbMAP6bggPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H26NO7/c1-5-18-11(2)17(3,27-16(18)23)14(21)25-10-12-6-8-20(4)9-7-13(19(12,20)24)26-15(18)22/h6,11,13,24H,5,7-10H2,1-4H3/q+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZNDNHSZHGPQSBN-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+380.170927
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H26NO7+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+380.41224
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC12C(C(C(=O)OCC3=CC[N+]4(C3(C(CC4)OC1=O)O)C)(OC2=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC12C(C(C(=O)OCC3=CC[N+]4(C3(C(CC4)OC1=O)O)C)(OC2=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+380.170927
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 317 22 318 39 39 2 320 26 38 15 3
+
+$$$$
+167211
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1945 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.1407 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.3329 -1.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7396 -0.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2223 -2.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8804 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1361 -1.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9004 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9478 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 1 1 6 0 0 0
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+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+M END
+> <cdk:Title>
+167211
+
+> <PUBCHEM_COMPOUND_CID>
+167211
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+470
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBBIAoQAHEAAGwACYIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbutyric acid [(7R,8R)-7-isovaleryloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO4/c1-12(2)9-16(20)22-11-14-5-7-19-8-6-15(18(14)19)23-17(21)10-13(3)4/h5,12-13,15,18H,6-11H2,1-4H3/t15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QXPBAAIJYQWSAO-CRAIPNDOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+323.209658
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+323.42716
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)CC(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+323.209658
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 66 24 5
+
+$$$$
+169196
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 5.4220 2.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5220 0.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.9121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5241 -3.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6473 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.3118 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -2.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6047 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2989 0.8307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7358 2.9775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0020 -0.4072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.2831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1580 -0.5462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2510 -2.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7499 -0.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5940 -3.2077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4410 -3.4346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6679 -2.5877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4545 -2.0181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2444 -2.8694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0956 -3.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -0.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -1.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0431 -1.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4530 1.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7814 0.4582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0248 -3.3916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 38 1 0 0 0 0
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+ 10 11 1 0 0 0 0
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+ 17 41 1 0 0 0 0
+ 19 20 1 0 0 0 0
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+ 19 42 1 0 0 0 0
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+ 21 43 1 0 0 0 0
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+ 24 48 1 0 0 0 0
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+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+169196
+
+> <PUBCHEM_COMPOUND_CID>
+169196
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+660
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQAHUAAHwACbMAP6bhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H30NO6/c1-11(2)15-12(3)18(4,23)17(22)25-10-13-6-8-20(5)9-7-14(19(13,20)24)26-16(15)21/h6,11-12,14-15,23-24H,7-10H2,1-5H3/q+1/t12-,14+,15+,18+,19-,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LCOIDUGPENFNRP-DMYWNUKNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+368.207313
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H30NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+368.4446
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)O)O)C)C(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1[C@H](C(=O)O[C@@H]2CC[N@+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C)C(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+368.207313
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 617 21 519 23 620 5 57 14 59 27 6
+
+$$$$
+169779
+ CDK 0422161907
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 4.2176 0.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+169779
+
+> <PUBCHEM_COMPOUND_CID>
+169779
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+688
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQAHUAAHwACbMAP47HzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28NO6/c1-5-13-10-12(2)18(3,23)17(22)25-11-14-6-8-20(4)9-7-15(19(14,20)24)26-16(13)21/h6,13,15,23-24H,2,5,7-11H2,1,3-4H3/q+1/t13?,15-,18?,19?,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NJNQFHVIXUJHSN-FBHNOXKOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+366.191663
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+366.42872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1CC(=C)C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC1CC(=C)C(C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)O)C)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+366.191663
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 318 41 322 25 37 14 39 27 5
+
+$$$$
+179107
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
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+ 29 56 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 9 1
+M END
+> <cdk:Title>
+179107
+
+> <PUBCHEM_COMPOUND_CID>
+179107
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+772
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIEAAAAAAAAAAAQAAAAAAAAHgAEBAAADTzhgAYCCAMQBACIAiDSCACACAAgIAAgCAEIAEgCBBIAgQAHEAAGwACYAQPTQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methylbutanoic acid [7-[[(3,5-dimethyl-2-oxo-3H-furan-4-yl)-oxomethyl]dioxymethyl]-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[(3,5-dimethyl-2-oxidanylidene-3H-furan-4-yl)carbonylperoxymethyl]-4-oxidanidyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbutyric acid [7-[(2-keto-3,5-dimethyl-3H-furan-4-carbonyl)peroxymethyl]-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO8/c1-5-11(2)18(22)28-15-7-9-21(25)8-6-14(17(15)21)10-26-29-20(24)16-12(3)19(23)27-13(16)4/h6,11-12,15,17H,5,7-10H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JFRJYXOOUABEPQ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+409.173667
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+409.43028
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C3=C(OC(=O)C3C)C)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C3=C(OC(=O)C3C)C)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+409.173667
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 311 31 319 41 39 2 325 50 3
+
+$$$$
+180203
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
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+ 23 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+180203
+
+> <PUBCHEM_COMPOUND_CID>
+180203
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+573
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPabhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H25NO6/c1-9(2)12-14(19)17(3,22)16(21)23-8-10-4-6-18-7-5-11(13(10)18)24-15(12)20/h4,9,11-14,19,22H,5-8H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KPTUMNASMZDHPX-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+339.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+339.3835
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C1C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+339.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 18 317 3 319 4 38 12 39 10 3
+
+$$$$
+180509
+ CDK 0422161907
+
+ 61 62 0 0 0 0 0 0 0 0999 V2000
+ 5.4351 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+M END
+> <cdk:Title>
+180509
+
+> <PUBCHEM_COMPOUND_CID>
+180509
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+630
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [7-(3-hydroxy-3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(3-methyl-3-oxidanyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H33NO7/c1-12(2)20(26,13(3)22)18(24)27-11-14-6-8-21-9-7-15(17(14)21)28-16(23)10-19(4,5)25/h6,12-13,15,17,22,25-26H,7-11H2,1-5H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+COXZBOZLTKZNDP-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+399.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+399.47852
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+399.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 317 3 322 5 39 13 3
+
+$$$$
+181267
+ CDK 0422161907
+
+ 55 58 0 0 0 0 0 0 0 0999 V2000
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+ 3.4909 1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 54 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <cdk:Title>
+181267
+
+> <PUBCHEM_COMPOUND_CID>
+181267
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+738
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbMAP47HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28NO7/c1-11-9-18(12(2)27-18)16(22)26-14-6-8-20(4)7-5-13(19(14,20)24)10-25-15(21)17(11,3)23/h5,11-12,14,23-24H,6-10H2,1-4H3/q+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FDEKCTMQCUNCFJ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.5
+
+> <PUBCHEM_EXACT_MASS>
+382.186577
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28NO7+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+382.42812
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CC[N+]4(C3(C(=CC4)COC(=O)C1(C)O)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CC[N+]4(C3(C(=CC4)COC(=O)C1(C)O)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+382.186577
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+7
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 12 316 19 318 24 39 2 322 25 323 6 38 15 3
+
+$$$$
+181871
+ CDK 0422161907
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0181 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.2808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4061 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.7696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6990 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7538 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7232 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3291 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7879 -1.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3894 -1.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2606 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2607 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1375 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+M END
+> <cdk:Title>
+181871
+
+> <PUBCHEM_COMPOUND_CID>
+181871
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQAHUAAGwACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h5,11-12,14-15,22H,4,6-10H2,1-3H3/t11-,12+,14-,15-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RRIMIQDGHHBXCP-BXPDPKNNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@H]1C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 22 516 20 618 3 57 25 58 26 5
+
+$$$$
+181990
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 4.5197 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0598 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2504 -2.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3665 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3665 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5197 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8252 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3466 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3019 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9102 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6730 -1.2808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 5.6025 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0010 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1992 -1.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9691 -2.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9864 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3664 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+M END
+> <cdk:Title>
+181990
+
+> <PUBCHEM_COMPOUND_CID>
+181990
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+604
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQAHUAAGwACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-18(23)9-11(2)17(3,22)15(20)24-10-12-5-7-19-8-6-13(14(12)19)25-16(18)21/h5,11,13-14,22-23H,4,6-10H2,1-3H3/t11-,13-,14-,17+,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QZJRTVIGIAAJPX-GPBKISAOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@]1(C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 515 3 519 4 58 26 59 27 5
+
+$$$$
+182761
+ CDK 0422161907
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
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+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 16 2 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 22 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+M END
+> <cdk:Title>
+182761
+
+> <PUBCHEM_COMPOUND_CID>
+182761
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+531
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADzzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBYAoQAGUAAH4ACYIAPbQAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxo-tetrahydrofuran-3-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3,4-trimethyl-5-oxo-3-oxolanecarboxylic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxidanylidene-oxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+5-keto-2,3,4-trimethyl-tetrahydrofuran-3-carboxylic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO5/c1-9-14(19)22-10(2)16(9,3)15(20)21-8-11-4-6-17-7-5-12(18)13(11)17/h4,9-10,12-13,18H,5-8H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZUGXHQOKJKNPFK-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+309.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+309.35752
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+309.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 31 315 32 37 23 38 24 39 18 3
+
+$$$$
+186182
+ CDK 0422161907
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 -0.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 -0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.2330 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.1861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.3852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 1.2330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8834 0.9239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2956 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 0.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 2.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 1.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 -0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -0.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -1.3077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7730 -0.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0558 -2.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6491 -2.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5203 -3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2548 -2.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7760 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 5 13 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 6 33 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 36 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 22 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+M END
+> <cdk:Title>
+186182
+
+> <PUBCHEM_COMPOUND_CID>
+186182
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+424
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceBzOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQAAAADDzhgAYCCAPABACIAiBCGACAAAAgAAAACIAIAAkCBAIAoQANEAAG1gCYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+N-ethylcarbamic acid [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+N-ethylcarbamic acid [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H23N3O4/c1-3-15-13(18)20-9-10-5-7-17-8-6-11(12(10)17)21-14(19)16-4-2/h5,11-12H,3-4,6-9H2,1-2H3,(H,15,18)(H,16,19)/t11-,12-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UCHWCYVPBWVWCN-VXGBXAGGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+297.168856
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H23N3O4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+297.35012
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCNC(=O)OCC1=CCN2C1C(CC2)OC(=O)NCC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC
+
+> <PUBCHEM_CACTVS_TPSA>
+79.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+297.168856
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 68 22 5
+
+$$$$
+186973
+ CDK 0422161907
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.1345 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 1.1345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8834 0.8255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2956 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 0.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 2.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 2.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 1.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 -0.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7911 -1.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5731 -1.8668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9698 -1.0849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -0.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -3.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 5 14 1 0 0 0 0
+ 5 16 1 0 0 0 0
+ 5 29 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 18 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 13 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+M END
+> <cdk:Title>
+186973
+
+> <PUBCHEM_COMPOUND_CID>
+186973
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+317
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceBzMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQAAAADDzhgAYCCAPABACIAiBCGACAAAAgAAAACIAIAAkCBAIAoQANEAAG1gCYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+N-ethylcarbamic acid [(1R,8R)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+N-ethylcarbamic acid [(1R,8R)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H20N2O3/c1-3-13-12(15)17-10-5-7-14-6-4-9(8-16-2)11(10)14/h4,10-11H,3,5-8H2,1-2H3,(H,13,15)/t10-,11-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YSEQQTYXFLNJMC-GHMZBOCLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+240.147393
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H20N2O3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+240.2988
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCNC(=O)OC1CCN2C1C(=CC2)COC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC
+
+> <PUBCHEM_CACTVS_TPSA>
+50.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+240.147393
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 66 18 5
+
+$$$$
+186974
+ CDK 0422161907
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 8.0694 -0.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.2384 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 1.2384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 0.9337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 0.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8136 0.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3213 0.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 2.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6537 1.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 -0.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6761 -0.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8723 -0.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -2.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -2.4258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 28 1 0 0 0 0
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+ 4 6 1 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+M END
+> <cdk:Title>
+186974
+
+> <PUBCHEM_COMPOUND_CID>
+186974
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+304
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceBzMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQCAAADDzhgAYCCAPABgCIAiBCGACAAAAgAAAACIAIAAkCFAIAoQAMUAAG1gCYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+N-ethylcarbamic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+N-ethylcarbamic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C11H18N2O3/c1-2-12-11(15)16-7-8-3-5-13-6-4-9(14)10(8)13/h3,9-10,14H,2,4-7H2,1H3,(H,12,15)/t9-,10-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YQDTUYLCYVRLPO-NXEZZACHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.5
+
+> <PUBCHEM_EXACT_MASS>
+226.131742
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C11H18N2O3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+226.27222
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCNC(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+61.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+226.131742
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+16
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 56 17 6
+
+$$$$
+186977
+ CDK 0422161907
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
+ 4.7659 0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2614 -0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5277 -0.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1186 0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3443 -2.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9042 -1.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8397 -2.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0260 2.4293 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0260 1.4293 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0749 1.1203 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4872 1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0749 2.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9722 1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9722 2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5558 1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2829 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7878 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.9897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.9408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.5720 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 -1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5506 -1.1889 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 10.5291 -1.3951 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.8389 -2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7568 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1969 -0.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0271 0.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6760 0.5193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0264 2.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0264 1.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3271 3.3047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5380 3.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5096 3.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7212 3.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1758 1.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6691 0.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2623 -0.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6010 -1.3091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2382 -1.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0195 -1.4903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6214 -0.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3608 -1.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3781 -3.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2537 -3.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2996 -2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0670 -1.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3634 -0.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8846 0.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1501 -0.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6584 -1.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6110 -0.1893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7354 -0.2367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8058 -2.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4464 -2.4735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
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+ 14 16 2 0 0 0 0
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+ 24 27 1 0 0 0 0
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+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
+> <cdk:Title>
+186977
+
+> <PUBCHEM_COMPOUND_CID>
+186977
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+623
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(2,3-dihydroxy-2-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-methylbutanoic acid [7-(2,3-dihydroxy-2-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(2,3-dihydroxy-2-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[2-methyl-2,3-bis(oxidanyl)butanoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-methyl-butyric acid [7-(2,3-dihydroxy-2-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO8/c1-10(20)17(3,24)15(22)26-9-12-5-7-19-8-6-13(14(12)19)27-16(23)18(4,25)11(2)21/h5,10-11,13-14,20-21,24-25H,6-9H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UJQDNGKSUNXWNL-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.5
+
+> <PUBCHEM_EXACT_MASS>
+387.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+387.42476
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C)(C(C)O)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C)(C(C)O)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+137
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+387.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 311 29 319 18 320 39 323 21 324 43 3
+
+$$$$
+186980
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 -1.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7676 0.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.4778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 1.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.1404 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2257 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 -0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0568 -0.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5504 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6504 -1.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8980 -2.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.7497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2448 -0.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7660 0.4447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0314 -0.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5559 -3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4315 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3840 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9289 -1.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6634 -0.9364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1846 -0.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
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+ 4 16 2 0 0 0 0
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+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
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+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 11 29 1 0 0 0 0
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+ 12 14 2 0 0 0 0
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+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
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+ 20 38 1 0 0 0 0
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+ 21 41 1 0 0 0 0
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+ 21 43 1 0 0 0 0
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+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+186980
+
+> <PUBCHEM_COMPOUND_CID>
+186980
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+557
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQQHEAAGwACaIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-acetoxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-acetyloxy-2-methylbutanoic acid [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-acetyloxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-acetyloxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-acetoxy-2-methyl-butyric acid [(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H25NO6/c1-5-17(4,24-12(3)20)16(21)22-10-13-6-8-18-9-7-14(15(13)18)23-11(2)19/h6,14-15H,5,7-10H2,1-4H3/t14-,15-,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AWAOCQDSVMJVHN-BLBXNVQISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+339.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+339.3835
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+339.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 617 3 38 25 5
+
+$$$$
+187805
+ CDK 0422161907
+
+ 61 62 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 0.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1660 0.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3674 -1.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.8113 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.8113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 1.5023 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3685 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 3.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -0.8069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.2257 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 -1.0131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 -2.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 -2.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1666 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6996 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6956 1.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0102 -3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9082 1.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 1.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.3113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0978 -2.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9964 -1.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5559 -2.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4315 -2.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3840 -1.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 -1.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 -2.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 -2.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5397 -0.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4923 0.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6168 0.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -0.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2425 2.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4036 2.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1487 1.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4209 -3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2029 -3.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5996 -2.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 17 1 0 0 0 0
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+ 3 18 1 0 0 0 0
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+ 4 20 1 0 0 0 0
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+ 13 35 1 0 0 0 0
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+ 14 16 2 0 0 0 0
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+ 15 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 30 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+M END
+> <cdk:Title>
+187805
+
+> <PUBCHEM_COMPOUND_CID>
+187805
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+731
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetoxy-2-(1-acetoxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-acetyloxy-2-(1-acetyloxyethyl)-3-methylbutanoic acid (7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetyloxy-2-(1-acetyloxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetyloxy-2-(1-acetyloxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-acetoxy-2-(1-acetoxyethyl)-3-methyl-butyric acid (7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO8/c1-12(2)21(30-16(6)25,13(3)28-14(4)23)20(26)27-11-17-7-9-22-10-8-18(19(17)22)29-15(5)24/h7,12-13,18-19H,8-11H2,1-6H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KUYONALXCVNWJX-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+425.204967
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+425.47274
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+425.204967
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 310 14 318 21 320 25 3
+
+$$$$
+188435
+ CDK 0422161907
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
+ 6.3948 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3352 2.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8229 -1.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2218 -2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0906 2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8027 1.6598 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2406 0.1977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.7507 -0.2030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4068 -0.9445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6117 1.0721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3345 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4207 1.6598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1117 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1117 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3021 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8302 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1558 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9090 -0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0694 -1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8172 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3080 0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1953 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4255 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3257 0.2484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2994 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6244 1.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8087 0.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6834 0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7182 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0469 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1765 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5053 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2599 0.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3450 1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6889 1.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4340 0.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9060 -0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7233 -0.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4056 0.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5743 -0.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3872 -1.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2438 -1.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6051 -2.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4802 -2.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5338 -1.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9436 -0.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6170 -0.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8298 -1.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 24 1 0 0 0 0
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+ 3 23 1 0 0 0 0
+ 4 21 2 0 0 0 0
+ 5 24 2 0 0 0 0
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+ 7 11 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 7 18 1 1 0 0 0
+ 8 9 1 0 0 0 0
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+ 8 19 1 6 0 0 0
+ 8 25 1 0 0 0 0
+ 9 20 1 6 0 0 0
+ 9 21 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 26 1 6 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 6 0 0 0
+ 13 14 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 22 2 0 0 0 0
+ 15 23 1 0 0 0 0
+ 16 24 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+M END
+> <cdk:Title>
+188435
+
+> <PUBCHEM_COMPOUND_CID>
+188435
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+617
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-11-8-17(2)9-14(20)23-13-5-7-19-6-4-12(15(13)19)10-22-16(21)18(11,3)24-17/h4,11,13,15H,5-10H2,1-3H3/t11-,13-,15-,17-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KOYQLXLYMDNSGL-RUUWIURISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(CC(=O)OC3CCN4C3C(=CC4)COC(=O)C1(O2)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@@]1(O2)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+65.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 612 29 67 18 58 19 69 20 6
+
+$$$$
+189677
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.6081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.1081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -2.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8778 -2.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 3.0799 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.1081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.6081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 2.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.7330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.5990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7899 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.5990 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3118 -0.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5241 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+M END
+> <cdk:Title>
+189677
+
+> <PUBCHEM_COMPOUND_CID>
+189677
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+588
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPa7lgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-18(23)15(20)13(10(2)3)16(21)25-12-6-8-19-7-5-11(14(12)19)9-24-17(18)22/h5,10,12-15,20,23H,4,6-9H2,1-3H3/t12-,13?,14-,15-,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PHBXHCOARFTKGZ-PGJZFTLKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(C(C(C(=O)OC2CCN3C2C(=CC3)COC1=O)C(C)C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC1([C@@H](C(C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 19 316 3 518 4 38 26 69 27 6
+
+$$$$
+190233
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 43 1 0 0 0 0
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+ 23 45 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+190233
+
+> <PUBCHEM_COMPOUND_CID>
+190233
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCACAAAAgAAAgCAEIAAgCBBYAoQAHUAAH4ACYIAPYZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO6/c1-9-14(18)22-8-11-4-6-17(21)7-5-12(13(11)17)23-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RSLVVCXMPZNEFN-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.3
+
+> <PUBCHEM_EXACT_MASS>
+325.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+325.35692
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(C1(C)O)C)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(C1(C)O)C)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+325.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 21 317 35 319 36 37 2 38 24 39 25 3
+
+$$$$
+213104
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
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+ 5.0444 2.4288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9105 1.9288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6475 2.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2424 3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2962 -2.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 29 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+M END
+> <cdk:Title>
+213104
+
+> <PUBCHEM_COMPOUND_CID>
+213104
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+776
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO8/c1-11-17(24)27-15-7-9-21-8-6-14(16(15)21)10-26-18(25)20(5,29-13(3)23)19(11,4)28-12(2)22/h6,11,15-16H,7-10H2,1-5H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QYZUGPWAGWFQNV-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+409.173667
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+409.43028
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+409.173667
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 14 311 12 316 22 318 24 319 25 3
+
+$$$$
+427386
+ CDK 0422161907
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 5.6867 -1.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -2.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 0.2788 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 -0.7212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3760 0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3760 -1.0259 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4788 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 -0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 -0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 1.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 2.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4309 -1.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 0.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 1.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2157 -1.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 1.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 0.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 -0.6359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2178 1.8614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8192 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 -0.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5079 1.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9064 1.8865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -2.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -2.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -2.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9158 2.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 3.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6758 2.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+M CHG 1 3 1
+M END
+> <cdk:Title>
+427386
+
+> <PUBCHEM_COMPOUND_CID>
+427386
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+252
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+2
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+7-(hydroxymethyl)-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+7-(hydroxymethyl)-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+7-(hydroxymethyl)-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+7-(hydroxymethyl)-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+7-methylol-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C11H20NO2/c1-2-5-12-6-3-9(8-13)11(12)10(14)4-7-12/h3,10-11,13-14H,2,4-8H2,1H3/q+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IDEHUPSJHYFKDQ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+198.149404
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C11H20NO2+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+198.282
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC[N+]12CCC(C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC[N+]12CCC(C1C(=CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+40.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+198.149404
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+14
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+3 9 34 15 36 18 3
+
+$$$$
+427628
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+427628
+
+> <PUBCHEM_COMPOUND_CID>
+427628
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+618
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H26NO6/c1-10-14(19)24-12-6-8-18(4)7-5-11(13(12)18)9-23-15(20)17(3,22)16(10,2)21/h5,10,12-13,21-22H,6-9H2,1-4H3/q+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ASLANYWDKQVZPR-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+340.176013
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H26NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+340.39144
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+340.176013
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 318 3 320 4 37 14 38 13 39 11 3
+
+$$$$
+427631
+ CDK 0422161907
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
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+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+427631
+
+> <PUBCHEM_COMPOUND_CID>
+427631
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+675
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAICAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28NO6/c1-5-8-20-9-6-13-11-25-17(22)19(4,24)18(3,23)12(2)16(21)26-14(7-10-20)15(13)20/h5-6,12,14-15,23-24H,1,7-11H2,2-4H3/q+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FYLKSHUMKIZBSG-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+366.191663
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+366.42872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)CC=C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)CC=C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+366.191663
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 11 318 24 320 3 321 5 37 14 38 13 3
+
+$$$$
+427636
+ CDK 0422161907
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 5.6867 -1.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 0.7788 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 -0.2212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3760 1.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3760 -0.5259 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4788 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 1.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 2.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4306 -0.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 1.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 1.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 -0.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 1.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 1.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 -0.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2178 2.3614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8192 1.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 0.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -2.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -1.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6058 1.7419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8328 2.5888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9858 2.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -1.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 30 1 0 0 0 0
+ 2 12 1 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
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+ 5 8 1 0 0 0 0
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+ 6 8 1 0 0 0 0
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+ 8 20 1 0 0 0 0
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+ 9 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 13 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+M CHG 1 3 1
+M END
+> <cdk:Title>
+427636
+
+> <PUBCHEM_COMPOUND_CID>
+427636
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+239
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+2
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+4-ethyl-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C10H18NO2/c1-2-11-5-3-8(7-12)10(11)9(13)4-6-11/h3,9-10,12-13H,2,4-7H2,1H3/q+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TYQRLCPSZPMNGS-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.9
+
+> <PUBCHEM_EXACT_MASS>
+184.133754
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C10H18NO2+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+184.25542
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC[N+]12CCC(C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[N+]12CCC(C1C(=CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+40.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+184.133754
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 33 9 34 10 3
+
+$$$$
+428743
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 8.6759 -0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.1371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3652 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3652 0.8324 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4680 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.4898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.6978 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3584 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4198 0.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 0.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0390 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 3.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7990 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 -0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 37 1 0 0 0 0
+ 2 15 1 0 0 0 0
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+ 10 14 1 0 0 0 0
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+ 11 30 1 0 0 0 0
+ 12 14 2 0 0 0 0
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+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+M CHG 1 6 1
+M END
+> <cdk:Title>
+428743
+
+> <PUBCHEM_COMPOUND_CID>
+428743
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+477
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid (7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(4-methyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid (7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H28NO5/c1-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17(4)8-6-13(19)14(12)17/h5,10-11,13-14,18-19,21H,6-9H2,1-4H3/q+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RQCPSSAEPWERKH-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+314.196748
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H28NO5+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+314.39722
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+87
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+314.196748
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 316 3 319 5 36 13 37 12 3
+
+$$$$
+442740
+ CDK 0422161907
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
+ 4.9814 0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6453 -1.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4768 -0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3341 0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 -2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2414 2.4293 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2414 1.4293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2904 1.1203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.7026 1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2904 2.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1877 1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1877 2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7713 1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6942 -0.9897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4983 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0032 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7431 -0.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3852 -1.9408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5352 0.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0543 -2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2425 0.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6780 1.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2418 2.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2418 1.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5426 3.3047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7534 3.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7250 3.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9366 3.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3913 1.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8845 0.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4778 -0.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2039 -0.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9703 -1.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1417 0.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4063 0.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9288 0.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5936 -3.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4692 -3.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5151 -2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7742 -1.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6694 -0.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2154 -2.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 14 2 1 1 0 0 0
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+ 20 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+M END
+> <cdk:Title>
+442740
+
+> <PUBCHEM_COMPOUND_CID>
+442740
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+436
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAgQAHUAAH4ACbEAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OMMHYUSJYAJBDU-BPGGGUHBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+299.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+299.3627
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OC1CCN2C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(C)C)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+299.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 614 2 518 5 57 22 5
+
+$$$$
+442742
+ CDK 0422161907
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4103 -1.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 1 1 1 0 0 0
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+ 27 55 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+M END
+> <cdk:Title>
+442742
+
+> <PUBCHEM_COMPOUND_CID>
+442742
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+699
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-(2-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S,8R)-7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/t14-,16-,17+,21-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QHOZSLCIKHUPSU-WGVRVLLMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+411.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+411.48922
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+411.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 525 28 117 3 519 5 59 30 5
+
+$$$$
+494923
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
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+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+M END
+> <cdk:Title>
+494923
+
+> <PUBCHEM_COMPOUND_CID>
+494923
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+743
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-hydroxy-2,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-hydroxy-2,4-dimethyl-5-oxo-3-oxolanecarboxylic acid [7-(2-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,4-dimethyl-3-oxidanyl-5-oxidanylidene-oxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-hydroxy-5-keto-2,4-dimethyl-tetrahydrofuran-3-carboxylic acid [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LZKFLVDOCDILCY-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+393.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+393.43088
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+393.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 317 20 318 40 319 41 325 27 19 29 3
+
+$$$$
+522876
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.5276 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.5276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 1.2186 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2956 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.3590 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 -2.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0268 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 -0.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0438 1.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 3.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 2.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -2.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -1.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.6386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0558 -2.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6491 -2.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8342 0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8775 -1.1592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6120 -0.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1332 0.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8407 -2.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 44 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M END
+> <cdk:Title>
+522876
+
+> <PUBCHEM_COMPOUND_CID>
+522876
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAYAoQAHUAAH4ACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(hydroxymethyl)-2-butenoic acid [7-(2-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylolbut-2-enoic acid [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GOENJWUGVSLZDQ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 19 120 23 17 25 38 26 3
+
+$$$$
+610955
+ CDK 0422161907
+
+ 82 83 0 0 0 0 0 0 0 0999 V2000
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+ 33 79 1 0 0 0 0
+M END
+> <cdk:Title>
+610955
+
+> <PUBCHEM_COMPOUND_CID>
+610955
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+723
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAGEAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid (7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid (7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H49NO5Si3/c1-18(2)24(30-33(10,11)12,19(3)28-31(4,5)6)23(26)27-17-20-13-15-25-16-14-21(22(20)25)29-32(7,8)9/h13,18-19,21-22H,14-17H2,1-12H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BNOZTCHGOQKVFR-UHFFFAOYSA-N
+
+> <PUBCHEM_EXACT_MASS>
+515.291853
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H49NO5Si3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+515.90606
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+57.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+515.291853
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 14 318 19 320 27 311 4 3
+
+$$$$
+636922
+ CDK 0422161907
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 8.4296 0.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8552 -2.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2946 -1.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1727 2.3555 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1727 1.3555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.1189 1.0507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.1189 2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7025 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 2.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6338 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.2715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6254 -1.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4394 -0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1738 0.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7314 0.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6563 2.9694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8678 3.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1634 1.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1634 2.2702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4738 3.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6847 2.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0138 1.8555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9342 -0.5242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5266 0.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0362 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0627 -1.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0458 -0.1644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3105 0.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8329 -0.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -2.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -3.0201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3944 -2.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 31 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 14 3 1 6 0 0 0
+ 3 42 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 20 1 6 0 0 0
+ 7 9 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+M END
+> <cdk:Title>
+636922
+
+> <PUBCHEM_COMPOUND_CID>
+636922
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+393
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQAGUAAGwACbIAPQQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2,3-dimethyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2,3-dimethylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2,3-dimethylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dimethyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2,3-dimethyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H23NO4/c1-9(2)14(3,18)13(17)19-8-10-4-6-15-7-5-11(16)12(10)15/h4,9,11-12,16,18H,5-8H2,1-3H3/t11-,12-,14+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TZHAMNIFJHFPNN-BZPMIXESSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+269.162708
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H23NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+269.33672
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+269.162708
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 514 3 66 20 6
+
+$$$$
+638871
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 -0.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6325 -0.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9334 -2.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0193 -1.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.4010 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.4010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9563 1.0920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.1642 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2988 -1.7157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.6381 -0.2387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4534 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0408 -1.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4050 -2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9677 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.6536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.2727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8780 -1.9369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8593 0.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7886 -2.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4709 -3.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0215 -2.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4277 0.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5520 0.9633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 0.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2443 -2.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.8264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 24 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 45 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 26 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 17 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 1 0 0 0
+ 18 37 1 0 0 0 0
+ 19 23 1 6 0 0 0
+ 19 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+638871
+
+> <PUBCHEM_COMPOUND_CID>
+638871
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+631
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-oxo-3-oxolanecarboxylic acid [(7R,8S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4S)-2,4-dimethyl-3-oxidanyl-5-oxidanylidene-oxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R,4S)-3-hydroxy-5-keto-2,4-dimethyl-tetrahydrofuran-3-carboxylic acid [(7R,8S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H23NO7/c1-9-15(20)24-10(2)17(9,22)16(21)23-8-12-4-6-18-7-5-13(14(12)18)25-11(3)19/h4,9-10,13-14,22H,5-8H2,1-3H3/t9-,10+,13-,14+,17-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MLBALSMBMWNBCE-WLNMDWPQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.3
+
+> <PUBCHEM_EXACT_MASS>
+353.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.36702
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC(C1(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)O[C@H]([C@]1(C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC(=O)C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 618 22 519 23 616 4 59 26 6
+
+$$$$
+638872
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 7.6977 0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2026 0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4408 2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4408 1.5061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3871 1.2013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3871 2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9707 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4898 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4898 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9020 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2756 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4420 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9996 1.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9245 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1360 3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4316 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4316 2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7420 3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9529 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2820 2.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2024 -0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7947 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3044 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 0.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 0.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -0.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8148 -3.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6904 -3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7363 -2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 29 1 0 0 0 0
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+ 15 32 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+638872
+
+> <PUBCHEM_COMPOUND_CID>
+638872
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+373
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAIAoQAGUAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VYUQPLFRNDQDHW-BTRLNGJCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 18 6
+
+$$$$
+3033169
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 4.2382 -0.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7337 -0.3176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5909 0.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3765 -2.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4983 2.1438 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4983 1.1438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5472 0.8348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9594 1.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5472 2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4445 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4445 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0281 1.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7552 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2601 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9511 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0228 -1.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6420 -2.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9021 -1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0443 -1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0014 -1.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8166 -2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2291 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4994 0.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9349 0.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4987 2.0587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4987 1.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7994 3.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0103 2.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9819 2.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1935 3.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6481 1.6438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1414 -0.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7346 -0.7311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0524 -2.0347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4504 -2.8159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2317 -2.4178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -0.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -0.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -1.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7105 -2.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4918 -1.7758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0937 -0.9946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8735 -2.2872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6080 -1.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1292 -1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2100 -2.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6888 -3.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4233 -2.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8357 -0.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3569 0.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6224 -0.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 14 1 0 0 0 0
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+ 14 15 1 0 0 0 0
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+ 16 21 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+M END
+> <cdk:Title>
+3033169
+
+> <PUBCHEM_COMPOUND_CID>
+3033169
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+510
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADjzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBAIAoQAHEAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,2-dimethylpropanoic acid [(7S,8R)-7-(2,2-dimethyl-1-oxopropoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,2-dimethylpropionic acid [(7S,8R)-7-pivaloyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO4/c1-17(2,3)15(20)22-11-12-7-9-19-10-8-13(14(12)19)23-16(21)18(4,5)6/h7,13-14H,8-11H2,1-6H3/t13-,14+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PIEVOKXIIFZVQL-UONOGXRCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.7
+
+> <PUBCHEM_EXACT_MASS>
+323.209658
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+323.42716
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+323.209658
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 56 24 5
+
+$$$$
+3038510
+ CDK 0422161907
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 4.4298 2.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6867 -1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 1.0288 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4298 0.0288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3760 -0.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3760 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4309 -0.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 -0.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 1.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 1.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 1.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 1.6478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 0.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -1.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -1.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -1.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4 1 1 1 0 0 0
+ 6 2 1 1 0 0 0
+ 2 24 1 0 0 0 0
+ 3 12 1 0 0 0 0
+ 3 25 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 13 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 14 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 8 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 4 1
+M END
+> <cdk:Title>
+3038510
+
+> <PUBCHEM_COMPOUND_CID>
+3038510
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+228
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADDzhgAYAAAMQAgCAAiBCAACAAAAgAAAgCAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4R,8R)-7-(hydroxymethyl)-4-oxidanidyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4R,8R)-7-methylol-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C8H13NO3/c10-5-6-1-3-9(12)4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-,9+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VUMAFSXBFDKENO-HLTSFMKQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.8
+
+> <PUBCHEM_EXACT_MASS>
+171.089543
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C8H13NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+171.19372
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1C[N+]2(CC=C(C2C1O)CO)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1C[N@+]2(CC=C([C@@H]2[C@@H]1O)CO)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+58.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+171.089543
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+12
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 1 56 2 55 13 6
+
+$$$$
+3080172
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 2.0000 -2.4617 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4380 2.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6949 -0.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 -0.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1205 -2.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5599 -2.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+3080172
+
+> <PUBCHEM_COMPOUND_CID>
+3080172
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+548
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgIECAAADH7hmCYyCIMQBgCIAiDSCAKCAAAgBQAoiAFICogLNjKBtxCGcAAmwAGbuAfYyOCOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-(4-chlorophenyl)-2-hydroxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-(4-chlorophenyl)-2-hydroxybutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-(4-chlorophenyl)-2-hydroxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-(4-chlorophenyl)-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-(4-chlorophenyl)-2-hydroxy-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H22ClNO5/c1-2-18(23,13-3-5-14(19)6-4-13)17(22)25-11-12-7-9-20(24)10-8-15(21)16(12)20/h3-7,15-16,21,23H,2,8-11H2,1H3/t15-,16-,18-,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WJZFYHPQCSJQRO-UWOBQLFRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+367.11865
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H22ClNO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+367.82398
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@@](C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)O)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+84.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+367.11865
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19 21 819 22 87 2 321 23 822 24 823 25 824 25 89 3 517 5 58 26 6
+
+$$$$
+3085052
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+3085052
+
+> <PUBCHEM_COMPOUND_CID>
+3085052
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+633
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADnzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPabggPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-5-16(2)14(20)25-12-7-9-19-8-6-11(13(12)19)10-24-15(21)17(3,22)18(16,4)23/h6,12-13,22-23H,5,7-10H2,1-4H3/t12?,13-,16?,17?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UWVWNXIKNRJZDC-VKYMYMNISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
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+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC1(C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 19 312 22 316 24 38 26 69 27 3
+
+$$$$
+3086069
+ CDK 0422161907
+
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+ 24 46 1 0 0 0 0
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+ 29 52 1 0 0 0 0
+ 29 53 1 0 0 0 0
+ 30 55 1 0 0 0 0
+ 30 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 32 62 1 0 0 0 0
+ 32 63 1 0 0 0 0
+M END
+> <cdk:Title>
+3086069
+
+> <PUBCHEM_COMPOUND_CID>
+3086069
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+809
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO9/c1-11(2)21(28)13(5)31-18(25)17(24)22(29,12(3)4)20(27)32-15-7-9-23-8-6-14(16(15)23)10-30-19(21)26/h6,11-13,15-17,24,28-29H,7-10H2,1-5H3/t13-,15-,16-,17+,21+,22-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SHUMEODPCRJUBC-JLWRCLLRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+455.215532
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+455.49872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C(C(=O)O1)O)(C(C)C)O)(C(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@]([C@H](C(=O)O1)O)(C(C)C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+143
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+455.215532
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 33 512 34 524 30 519 3 521 5 623 7 5
+
+$$$$
+3360000
+ CDK 0422161907
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 5.8041 -0.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5472 1.5550 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5472 0.5550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4935 0.2503 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4935 1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0771 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0084 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5483 -0.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3332 0.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0308 2.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2424 2.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 0.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 1.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8484 2.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0592 2.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3884 1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3088 -1.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9011 -0.7913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4108 -0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 11 1 0 0 0 0
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+ 10 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+M END
+> <cdk:Title>
+3360000
+
+> <PUBCHEM_COMPOUND_CID>
+3360000
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+203
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCAAMABgCAAiBCAACAAAAgAAAACAAIAAgCFAIAoQAEUAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C9H15NO2/c1-12-6-7-2-4-10-5-3-8(11)9(7)10/h2,8-9,11H,3-6H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MQRWVGJHYQMLSE-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.8
+
+> <PUBCHEM_EXACT_MASS>
+169.110279
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C9H15NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+169.2209
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+32.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+169.110279
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+12
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 13 35 14 3
+
+$$$$
+5036864
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.6522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 1.1634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.0181 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.7696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6990 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5669 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2606 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2607 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1375 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2638 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
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+ 3 15 2 0 0 0 0
+ 4 16 1 0 0 0 0
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+ 5 17 2 0 0 0 0
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+ 10 29 1 0 0 0 0
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+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
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+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 2 3 0 0 0
+ 19 20 2 3 0 0 0
+ 19 23 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+5036864
+
+> <PUBCHEM_COMPOUND_CID>
+5036864
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+662
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgLBBIAoQAHUAAGwACbsYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,9,14-15,22H,6-8,10H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UAYZNOYHWPOXJQ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1C=C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1C=C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 21 318 22 119 20 17 25 38 26 3
+
+$$$$
+5134178
+ CDK 0422161907
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 8.4296 0.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 0.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2946 -1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1727 2.7140 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1727 1.7140 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.1189 1.4092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.1189 3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7025 2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5466 -3.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4222 -3.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4681 -2.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4614 -2.8314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8595 -3.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6408 -3.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 33 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 17 2 0 0 0 0
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+ 10 12 2 0 0 0 0
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+ 11 12 1 0 0 0 0
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+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
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+ 13 32 1 0 0 0 0
+ 14 15 1 0 0 0 0
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+ 15 19 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 20 1 0 0 0 0
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+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+M END
+> <cdk:Title>
+5134178
+
+> <PUBCHEM_COMPOUND_CID>
+5134178
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+407
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBYAoQAGUAAH4ACYIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(1-methoxyethyl)-3-methylbutanoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(1-methoxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-isopropyl-3-methoxy-butyric acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO4/c1-10(2)14(11(3)20-4)16(19)21-9-12-5-7-17-8-6-13(18)15(12)17/h5,10-11,13-15,18H,6-9H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BIPHVKHCYZHDEO-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+297.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+297.38988
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)C(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)OC)C(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+59
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+297.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 314 15 316 20 36 10 3
+
+$$$$
+5255771
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 5.8955 0.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2974 -0.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2403 -2.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8977 -2.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3397 -0.5915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3890 -2.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3736 -1.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2387 2.9679 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0295 1.9961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8955 1.4961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6325 2.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2274 3.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1635 1.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5046 -0.8450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0046 -1.7110 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.7431 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0046 -1.7110 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1484 1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6854 -0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3706 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1635 0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9764 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2974 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3771 -2.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9783 -0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7726 0.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3425 2.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6725 1.1513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9980 1.6623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1690 2.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8170 3.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0987 3.6774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5416 0.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1884 1.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2319 2.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3682 0.7012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1235 -0.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3755 -0.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7741 0.6037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8302 -2.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5789 -2.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1225 -1.3443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1766 -3.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9201 -2.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5399 -0.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5398 -1.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4166 -1.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3902 0.6707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8266 1.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1549 0.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8352 -2.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3984 -3.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.8184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 21 1 0 0 0 0
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+ 3 15 1 0 0 0 0
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+ 5 20 2 0 0 0 0
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+ 7 23 2 0 0 0 0
+ 8 9 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
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+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
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+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 18 2 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 14 20 1 0 0 0 0
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+ 16 35 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 17 24 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 19 26 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+M END
+> <cdk:Title>
+5255771
+
+> <PUBCHEM_COMPOUND_CID>
+5255771
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+633
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPabhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO7/c1-10(2)13-15(21)26-12-5-7-19-6-4-11(14(12)19)8-25-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AAVMGRPGPSSZBQ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+369.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+369.40948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+369.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 314 33 315 22 317 24 39 27 3
+
+$$$$
+5281721
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 1.9538 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 0.9538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 0.6448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6557 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 0.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.8687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 2.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.5728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 2.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.4538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.3888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.9211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6225 -1.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 13 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 10 1 0 0 0 0
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+ 5 18 1 1 0 0 0
+ 6 7 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
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+ 12 28 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+5281721
+
+> <PUBCHEM_COMPOUND_CID>
+5281721
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+373
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAIAoQAHUAAGwACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1S,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TYGYPIIOOQNWBU-ZVRIXJHSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 18 5
+
+$$$$
+5318830
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 8.0694 0.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.3649 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.3649 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7588 1.0601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 1.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+5318830
+
+> <PUBCHEM_COMPOUND_CID>
+5318830
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+373
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAIAoQAGUAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VYUQPLFRNDQDHW-YKSZOPSQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OCC1=CCN2C1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 18 3
+
+$$$$
+5319875
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 5.2619 -1.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3959 0.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3938 0.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9593 2.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5298 0.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3959 2.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7928 -2.2334 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -1.5663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3959 -2.0663 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.1867 -3.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1979 -3.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0000 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8959 1.7997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 5.5298 -0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0859 1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.7373 0.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+M END
+> <cdk:Title>
+5319875
+
+> <PUBCHEM_COMPOUND_CID>
+5319875
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11?,12+,15+,16+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QVCMHGGNRFRMAD-LUCYYHCESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+325.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+325.35692
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@]1(C)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+325.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 20 516 33 617 23 615 3 617 4 58 24 59 25 3
+
+$$$$
+5319976
+ CDK 0422161907
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
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+ 5.9402 1.4778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9892 1.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 4.9892 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 54 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+M END
+> <cdk:Title>
+5319976
+
+> <PUBCHEM_COMPOUND_CID>
+5319976
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+640
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17?,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MVWPTZQHBOWRTF-YUZHPXNTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+381.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.46324
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 616 3 620 4 68 28 3
+
+$$$$
+5320165
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -2.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.6890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.7217 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.7440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 1.2552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.1890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.6778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.9870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.7588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.2471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8325 -0.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6792 -2.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4800 -2.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
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+ 3 18 1 0 0 0 0
+ 3 43 1 0 0 0 0
+ 4 15 2 0 0 0 0
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+ 6 7 1 0 0 0 0
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+ 7 8 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
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+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 22 2 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+M END
+> <cdk:Title>
+5320165
+
+> <PUBCHEM_COMPOUND_CID>
+5320165
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+567
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAGwACbIYPYbAxOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H23NO5/c1-3-11-8-10(2)15(19)17(21)22-9-12-4-6-18-7-5-13(14(12)18)23-16(11)20/h3-4,10,13-15,19H,5-9H2,1-2H3/b11-3+/t10?,13-,14?,15?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GDNOZPZFNGELHS-XUAFSZMQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+321.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+321.36822
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(C(C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+321.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 35 318 38 37 24 38 25 5
+
+$$$$
+5321160
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 4.2510 0.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7910 -0.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4384 -1.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6856 -2.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5383 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3632 -2.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6571 -1.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 2.8444 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0977 1.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2510 1.3779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5564 2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0778 3.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0332 3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2510 -1.5551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0977 -1.0663 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4043 -1.0663 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6415 2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 -1.5551 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9444 0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4043 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2510 -2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1455 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7910 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3670 -2.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 1.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4444 1.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0829 2.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1052 1.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2921 3.6706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5252 3.3698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7141 -1.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5699 3.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7913 3.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8339 -0.6413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2615 2.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3338 0.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7323 -0.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2510 -3.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8710 -2.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7177 -0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 0.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4777 -0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5466 -1.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9851 -2.6311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7444 -2.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7682 -2.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4211 -3.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0867 -2.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6252 -3.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 51 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 52 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 26 1 0 0 0 0
+ 6 53 1 0 0 0 0
+ 7 25 2 0 0 0 0
+ 8 9 1 0 0 0 0
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+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 18 2 0 0 0 0
+ 13 20 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 22 1 1 0 0 0
+ 15 33 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 24 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 19 26 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+M END
+> <cdk:Title>
+5321160
+
+> <PUBCHEM_COMPOUND_CID>
+5321160
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+635
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)25-8-12-4-6-19-7-5-13(14(12)19)26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13-,14?,17?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KFGFNKWTWZSZML-AUBWXPIGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+369.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+369.40948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1(C)O)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(C(C(=O)OCC2=CCN3C2[C@@H](CC3)OC(=O)C1(C)O)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+369.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 515 22 516 36 317 24 319 26 39 27 3
+
+$$$$
+5368830
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 5.7441 0.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2395 0.0718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0968 0.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8824 -1.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -2.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1750 -0.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0041 2.5333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.0041 1.5333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0531 1.2243 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4653 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0531 2.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9504 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9504 2.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5340 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2610 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7659 0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4569 -0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5502 -0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1697 -2.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8096 -0.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1965 -0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8394 -2.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3053 3.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5162 3.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4877 3.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6993 3.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1540 2.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6472 0.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2405 -0.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -2.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -2.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2704 0.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3948 0.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3489 -0.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4278 0.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6702 -0.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4460 -2.1633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7101 -2.3657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7574 -3.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6330 -3.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5891 -0.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
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+ 24 25 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+5368830
+
+> <PUBCHEM_COMPOUND_CID>
+5368830
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+607
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAYAoQAHUAAH4ACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-(hydroxymethyl)-2-butenoic acid [7-[(E)-4-hydroxy-3-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-[(E)-4-hydroxy-3-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[(E)-3-methyl-4-oxidanyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylolbut-2-enoic acid [7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-3-13(10-21)18(23)24-11-14-4-6-19-7-5-15(17(14)19)25-16(22)8-12(2)9-20/h3-4,8,15,17,20-21H,5-7,9-11H2,1-2H3/b12-8+,13-3-
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UXGHWAJPUICCQU-XRCLVCGOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(CO)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/CO)\C(=O)OCC1=CCN2C1C(CC2)OC(=O)/C=C(\C)/CO
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 26 39 27 3
+
+$$$$
+5379437
+ CDK 0422161907
+
+ 65 67 0 0 0 0 0 0 0 0999 V2000
+ 4.7545 1.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 0.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -2.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.1337 -2.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5764 -3.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 3.0527 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 2.0751 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 1.5862 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0765 3.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 2.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9430 -1.3468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 3.4030 -0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.3468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 5.3695 -2.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0000 -1.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1570 -2.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8277 -3.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5871 -4.1363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0255 -3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4739 -3.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5503 -4.5274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4238 -4.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
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+ 32 62 1 0 0 0 0
+ 33 63 1 0 0 0 0
+ 33 64 1 0 0 0 0
+ 33 65 1 0 0 0 0
+M CHG 1 10 1
+M END
+> <cdk:Title>
+5379437
+
+> <PUBCHEM_COMPOUND_CID>
+5379437
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+940
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQQHUAAH4ACbMYP6bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H32NO9/c1-7-17-19(31-14(3)25)13(2)22(5,33-15(4)26)21(28)30-12-16-8-10-24(6)11-9-18(23(16,24)29)32-20(17)27/h7-8,13,18-19,29H,9-12H2,1-6H3/q+1/b17-7+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UJFFAMMZKASLBJ-REZTVBANSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+466.207707
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H32NO9+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+466.50148
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+125
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+466.207707
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 310 17 312 34 321 26 322 48 324 49 3
+
+$$$$
+5566367
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7320 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7320 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+5566367
+
+> <PUBCHEM_COMPOUND_CID>
+5566367
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+650
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15+,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FCEVNJIUIMLVML-JUJGQFIESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(=C)[C@](C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC1=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 4 57 25 68 26 5
+
+$$$$
+5969895
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 0.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5205 -2.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1678 -2.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.9785 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 2.0008 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 1.5120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5551 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 3.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.4210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.3808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6613 1.3164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5842 -2.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1478 -3.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9028 -2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3282 -3.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 41 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+M END
+> <cdk:Title>
+5969895
+
+> <PUBCHEM_COMPOUND_CID>
+5969895
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+667
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SVCNNZDUGWLODJ-KGVSQERTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 4 38 12 39 10 3
+
+$$$$
+6104648
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0754 3.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.2630 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.2854 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 0.7966 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0765 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4030 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2360 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0964 0.6654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7164 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+6104648
+
+> <PUBCHEM_COMPOUND_CID>
+6104648
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+656
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PLGBHVNNYDZWGZ-UUILKARUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 22 37 2 318 4 38 13 39 11 3
+
+$$$$
+6254547
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0964 1.6522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+6254547
+
+> <PUBCHEM_COMPOUND_CID>
+6254547
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+662
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgLBBIAoQAHUAAGwACbsYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,9,14-15,22H,6-8,10H2,1-3H3/b11-9-,12-4+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UAYZNOYHWPOXJQ-PAPFAYTFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1C=C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C=C(/C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)\C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 21 37 25 38 26 3
+
+$$$$
+6351912
+ CDK 0422161907
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 -1.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8235 -2.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.9913 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.9913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.6822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 2.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 3.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7243 2.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -0.6269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.6976 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5129 -1.6055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0083 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1557 -3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 1.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.5853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3443 2.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.6487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1319 -1.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4190 -1.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2010 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5976 -1.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 0.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 0.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 0.2732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 -1.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 -2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 -2.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0901 -0.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6942 -2.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7416 -3.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6171 -3.7143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -1.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -0.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -1.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.5682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5393 -0.3074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4607 0.5223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 17 3 1 1 0 0 0
+ 3 51 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 52 1 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 26 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 30 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+M END
+> <cdk:Title>
+6351912
+
+> <PUBCHEM_COMPOUND_CID>
+6351912
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+699
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QHOZSLCIKHUPSU-ONYQYTMASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+411.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+411.48922
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+411.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 519 5 69 30 5
+
+$$$$
+6429351
+ CDK 0422161907
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 5.8041 -0.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5472 1.5550 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5472 0.5550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4935 0.2503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0771 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4935 1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0084 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7826 -0.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5483 -0.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1060 0.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 0.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 1.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0308 2.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2424 2.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8484 2.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0592 2.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3884 1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3088 -1.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9011 -0.7913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6548 -1.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3893 -1.0343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9105 -0.2998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5 1 1 1 0 0 0
+ 1 12 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 14 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 6 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+M END
+> <cdk:Title>
+6429351
+
+> <PUBCHEM_COMPOUND_CID>
+6429351
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+215
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCAAMABACAAiBCAACAAAAgAAAACAAIAAgCBAIAoQAFEAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R)-1-methoxy-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R)-1-methoxy-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_NAME>
+(1R)-1-methoxy-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R)-1-methoxy-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R)-1-methoxy-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C10H17NO2/c1-12-7-8-3-5-11-6-4-9(13-2)10(8)11/h3,9-10H,4-7H2,1-2H3/t9-,10?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NTHXXXBCILAZIH-YHMJZVADSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+183.125929
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C10H17NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+183.24748
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COCC1=CCN2C1C(CC2)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COCC1=CCN2C1[C@@H](CC2)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+21.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+183.125929
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 1 54 14 3
+
+$$$$
+6429352
+ CDK 0422161907
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0998 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.5276 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.5276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 1.2186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.0906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7426 -2.0411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.0747 -2.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.7064 -0.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 1 1 6 0 0 0
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+ 19 36 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+M END
+> <cdk:Title>
+6429352
+
+> <PUBCHEM_COMPOUND_CID>
+6429352
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+449
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxybutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxybutanoic acid [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxybutyric acid [(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H21NO6/c1-8(16)13(18)14(19)20-7-10-3-5-15-6-4-11(12(10)15)21-9(2)17/h3,8,11-13,16,18H,4-7H2,1-2H3/t8?,11-,12?,13?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NSVBJEHUKQDBMA-AWKBJPOTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+299.136887
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H21NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+299.31964
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+299.136887
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 618 33 320 37 38 22 3
+
+$$$$
+6429354
+ CDK 0422161907
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0998 -0.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.5020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.1162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7426 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0747 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.7546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1678 -0.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1359 -1.9389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6133 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6607 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5362 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5932 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3277 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8489 -1.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7064 -0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
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+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+M END
+> <cdk:Title>
+6429354
+
+> <PUBCHEM_COMPOUND_CID>
+6429354
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+445
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQAHUAAGwACbIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-3-methylbutanoic acid [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-3-methyl-butyric acid [(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H23NO5/c1-9(2)14(18)15(19)20-8-11-4-6-16-7-5-12(13(11)16)21-10(3)17/h4,9,12-14,18H,5-8H2,1-3H3/t12-,13?,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OTEHYFUSZSWPPU-IYXRBSQSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+297.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+297.34682
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+297.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 617 33 37 22 3
+
+$$$$
+6429355
+ CDK 0422161907
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 -0.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 -0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.2330 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.2330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 0.9239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.3852 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4534 -1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7426 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0998 -0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.4855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 2.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 1.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 -0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1678 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1288 -2.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7220 -2.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5612 -1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5138 -0.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6383 -0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5932 -3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3277 -2.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8489 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
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+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
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+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+M END
+> <cdk:Title>
+6429355
+
+> <PUBCHEM_COMPOUND_CID>
+6429355
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+418
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBBIAoQAHEAAGwACYIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methylbutanoic acid [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbutyric acid [(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H23NO4/c1-4-10(2)15(18)19-9-12-5-7-16-8-6-13(14(12)16)20-11(3)17/h5,10,13-14H,4,6-9H2,1-3H3/t10?,13-,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TXLFMEAPKXAGPH-IWXRYERYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+281.162708
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H23NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+281.34742
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+281.162708
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 615 32 36 21 3
+
+$$$$
+6429356
+ CDK 0422161907
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 -0.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 -0.9065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 1.5550 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 0.5550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 0.2460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 -0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 -0.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 -0.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 0.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 2.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 2.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 2.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 2.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 -0.7876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3354 -1.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
+ 1 13 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 26 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 19 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 14 29 1 0 0 0 0
+M END
+> <cdk:Title>
+6429356
+
+> <PUBCHEM_COMPOUND_CID>
+6429356
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+275
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAAIAAgCFAIAgQAHUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C10H15NO3/c1-7(13)14-9-3-5-11-4-2-8(6-12)10(9)11/h2,9-10,12H,3-6H2,1H3/t9-,10?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HMVVLENFARUUJW-YHMJZVADSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+197.105193
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C10H15NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+197.231
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OC1CCN2C1C(=CC2)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)O[C@@H]1CCN2C1C(=CC2)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+197.105193
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+14
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 65 15 3
+
+$$$$
+6431047
+ CDK 0422161907
+
+ 64 65 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 1.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 -0.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9838 -2.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -0.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4560 -2.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 3.4505 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 2.4505 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2435 2.1414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 3.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 1.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -0.1677 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 10.6976 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 -1.1462 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7406 0.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8385 -1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4554 -2.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9264 -3.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 1.6005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 2.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 3.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.5356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 4.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 4.0695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 4.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 4.3221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.9505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 1.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3544 -1.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2247 -1.4514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9259 -1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4524 -1.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 0.4767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 0.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 -0.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 -1.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 -2.0462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 1.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0901 -0.1187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -1.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -1.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -0.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -0.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3795 -4.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2184 -4.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4733 -3.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 1.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 0.1518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 6 0 0 0
+ 1 22 1 0 0 0 0
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+ 25 52 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 28 2 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 28 30 1 0 0 0 0
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+ 29 31 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+ 30 64 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+M END
+> <cdk:Title>
+6431047
+
+> <PUBCHEM_COMPOUND_CID>
+6431047
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+786
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetoxyethyl)-2,3-dihydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoic acid [(7R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetyloxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-(1-acetoxyethyl)-2,3-dihydroxy-3-methyl-butyric acid [(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO8/c1-7-13(2)19(25)31-17-9-11-23-10-8-16(18(17)23)12-29-20(26)22(28,21(5,6)27)14(3)30-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3/b13-7-/t14?,17-,18?,22?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LHYJPODIMQKZHJ-FJWBOZQWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+439.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.49932
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 610 32 318 19 320 43 3
+
+$$$$
+6431048
+ CDK 0422161907
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.7126 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0268 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.5276 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.5276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 1.2186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2956 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5962 0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.8914 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.0906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 23 1 0 0 0 0
+ 6 51 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+6431048
+
+> <PUBCHEM_COMPOUND_CID>
+6431048
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+505
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methylbutanoic acid [(1R)-7-[(2,3-dihydroxy-1-oxobutoxy)methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R)-7-[2,3-bis(oxidanyl)butanoyloxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbutyric acid [(1R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h5,10-11,13-15,19-20H,4,6-9H2,1-3H3/t10?,11?,13-,14?,15?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+URBUCYRYSVLIOW-WAMZBAIXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+341.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.39938
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 617 36 321 42 323 46 38 25 3
+
+$$$$
+6433648
+ CDK 0422161907
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0754 3.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5205 -2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1678 -3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6117 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.2990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.7878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5842 -2.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1478 -3.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9028 -2.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3282 -3.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 47 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 48 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 24 1 1 0 0 0
+ 18 38 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 25 2 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+6433648
+
+> <PUBCHEM_COMPOUND_CID>
+6433648
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+673
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15?,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IDIMIWQPUHURPV-DNARFOBXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+367.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+367.3936
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC1=O)[O-])(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+367.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 518 24 58 2 319 4 69 14 3
+
+$$$$
+6433995
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 4.7545 0.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 0.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6842 -2.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3618 -2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.4775 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.4999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 1.0110 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0765 2.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 1.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0754 3.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 1.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.9219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.4331 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3656 -2.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6613 0.8154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.3038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.0540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.3145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6952 3.4903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0624 4.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4555 3.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 1.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3370 0.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.5492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -1.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7668 -2.9887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4197 -3.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.1869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0853 -3.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.9331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.9331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6239 -3.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 39 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 51 1 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 24 1 0 0 0 0
+ 7 55 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 26 2 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <cdk:Title>
+6433995
+
+> <PUBCHEM_COMPOUND_CID>
+6433995
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+717
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CRWHRMSWJOLABX-YIXHJXPBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+382.186577
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28NO7+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+382.42812
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+113
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+382.186577
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 310 12 320 25 319 5 38 15 3
+
+$$$$
+6437833
+ CDK 0422161907
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
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+ 29 57 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <cdk:Title>
+6437833
+
+> <PUBCHEM_COMPOUND_CID>
+6437833
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+831
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAICAFIAEgLBBIAoQQHUAAHwACbsYPwQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H28NO7/c1-6-15-11-13(2)20(4,29-14(3)23)19(25)27-12-16-7-9-22(5)10-8-17(21(16,22)26)28-18(15)24/h6-7,11,13,17,26H,1,8-10,12H2,2-5H3/q+1/b15-11+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NEHWGXHBNGZJNY-RVDMUPIBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+406.186577
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H28NO7+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+406.44952
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)O)C)C=C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1/C=C(/C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)O)C)\C=C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+406.186577
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 311 32 319 24 322 44 38 15 3
+
+$$$$
+6437851
+ CDK 0422161907
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 7 1
+M END
+> <cdk:Title>
+6437851
+
+> <PUBCHEM_COMPOUND_CID>
+6437851
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+700
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAHwACbMYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28NO6/c1-5-13-10-12(2)18(3,23)17(22)25-11-14-6-8-20(4)9-7-15(19(14,20)24)26-16(13)21/h5-6,12,15,23-24H,7-11H2,1-4H3/q+1/b13-5+/t12-,15-,18-,19+,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SRADQUKTDOQMGD-YOEBTBIFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+366.191663
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+366.42872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@]2([C@@H](CC3)OC1=O)O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 519 24 518 5 67 14 39 27 5
+
+$$$$
+6440495
+ CDK 0422161907
+
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+ 4 51 1 0 0 0 0
+ 5 17 2 0 0 0 0
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+ 7 21 1 0 0 0 0
+ 7 56 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
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+ 10 12 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
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+ 11 32 1 0 0 0 0
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+ 14 15 2 0 0 0 0
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+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
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+ 21 41 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 27 2 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+6440495
+
+> <PUBCHEM_COMPOUND_CID>
+6440495
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+686
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [7-[(E)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MTHHNSCIBYQVSB-AWNIVKPZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 318 19 38 2 321 41 39 29 3
+
+$$$$
+6440559
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 4.0554 0.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2461 -1.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1724 -0.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9781 -1.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1894 1.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7720 -2.1363 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6071 -1.5971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3483 -0.6312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.3554 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5730 -1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0326 -1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0287 -1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2801 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6121 0.9584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.1121 0.0924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.6535 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0554 1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1121 -0.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7874 1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5979 1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2461 0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9214 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6139 0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3871 -2.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0426 0.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4512 0.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7563 -0.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4475 -1.2288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6622 -2.0299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0228 -0.5425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4172 -1.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2832 -0.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5422 -0.5869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7723 -0.7932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7364 1.5658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0672 2.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2627 2.0573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7020 0.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2091 1.2305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4938 1.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5561 1.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7091 0.9024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9361 0.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9214 2.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8624 -0.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0033 0.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5063 -0.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2245 -0.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 14 1 0 0 0 0
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+ 16 3 1 6 0 0 0
+ 3 46 1 0 0 0 0
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+ 7 8 1 0 0 0 0
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+ 7 25 1 6 0 0 0
+ 8 9 1 0 0 0 0
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+ 11 13 2 0 0 0 0
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+ 18 23 1 0 0 0 0
+ 20 23 2 0 0 0 0
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+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+6440559
+
+> <PUBCHEM_COMPOUND_CID>
+6440559
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+611
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIQPYSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h4,9,12,14,16,22H,5-8,10H2,1-3H3/b11-9+/t12-,14-,16-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VDHBZYVHRJQOLV-JHKFPADBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C/C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 21 516 3 67 25 68 26 6
+
+$$$$
+6440796
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.5020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9414 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9406 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.2453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3639 0.2034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6063 -0.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3821 -2.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6462 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6936 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5691 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 15 1 0 0 0 0
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+ 10 30 1 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 2 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 36 1 0 0 0 0
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+ 18 38 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M END
+> <cdk:Title>
+6440796
+
+> <PUBCHEM_COMPOUND_CID>
+6440796
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAYAoQAHUAAH4ACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-(hydroxymethyl)-2-butenoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylolbut-2-enoic acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4+,13-5-/t15-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GOENJWUGVSLZDQ-VWZNVZDASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 67 25 5
+
+$$$$
+6440923
+ CDK 0422161907
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 3.3100 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+6440923
+
+> <PUBCHEM_COMPOUND_CID>
+6440923
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+685
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-3-11-8-18(10-24-18)17(2,22)16(21)23-9-12-4-6-19-7-5-13(14(12)19)25-15(11)20/h3-4,13-14,22H,5-10H2,1-2H3/b11-3-
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GIZHBBIDFVTESC-JYOAFUTRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 13 311 4 38 12 39 16 3
+
+$$$$
+6441608
+ CDK 0422161907
+
+ 56 59 0 0 0 0 0 0 0 0999 V2000
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+ 31 56 1 0 0 0 0
+M END
+> <cdk:Title>
+6441608
+
+> <PUBCHEM_COMPOUND_CID>
+6441608
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+713
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAAAAADDzhmAYwCIMABACIAiDSCACCAAAgAAAIiAAIAMgKJCKAsRCHMAAmwACYqYfQwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-3-phenyl-2-propenoic acid [(7R,8R)-7-[(E)-1-oxo-3-phenylprop-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-3-phenylacrylic acid [(7R,8R)-7-[(E)-3-phenylacryloyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H25NO4/c28-24(13-11-20-7-3-1-4-8-20)30-19-22-15-17-27-18-16-23(26(22)27)31-25(29)14-12-21-9-5-2-6-10-21/h1-15,23,26H,16-19H2/b13-11+,14-12+/t23-,26-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QQDVZNZRGUANIQ-ONCFZEHASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+4
+
+> <PUBCHEM_EXACT_MASS>
+415.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+415.481
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1OC(=O)C=CC3=CC=CC=C3)COC(=O)C=CC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@@H]2[C@@H]1OC(=O)/C=C/C3=CC=CC=C3)COC(=O)/C=C/C4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+415.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 619 21 819 22 821 24 822 25 823 26 823 27 824 28 825 28 826 29 827 30 829 31 830 31 86 32 5
+
+$$$$
+6442429
+ CDK 0422161907
+
+ 63 65 0 0 0 0 0 0 0 0999 V2000
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+ 31 62 1 0 0 0 0
+M END
+> <cdk:Title>
+6442429
+
+> <PUBCHEM_COMPOUND_CID>
+6442429
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+741
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADXzhmAYyDoMABgCIAiDSCAKCAAAgIAAIiAFOCMgLNjaCsRKGcAAn4BGbuYfQwAAOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[1-[(E)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]ethyl]-3-methylbutanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[1-[(E)-3-(4-hydroxyphenyl)acryloyl]oxyethyl]-3-methyl-butyric acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H31NO7/c1-15(2)24(30,16(3)32-21(28)9-6-17-4-7-19(26)8-5-17)23(29)31-14-18-10-12-25-13-11-20(27)22(18)25/h4-10,15-16,20,22,26-27,30H,11-14H2,1-3H3/b9-6+/t16?,20-,22+,24-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XNECEVNOSPHNLL-HXJRXXGRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+445.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+445.50544
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C=CC1=CC=C(C=C1)O)(C(=O)OCC2=CCN3C2C(CC3)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@](C(C)OC(=O)/C=C/C1=CC=C(C=C1)O)(C(=O)OCC2=CCN3[C@H]2[C@H](CC3)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+445.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 620 23 327 28 827 29 828 30 829 31 817 3 530 32 831 32 89 33 6
+
+$$$$
+6442556
+ CDK 0422161907
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ 6.4408 3.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6977 -0.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4408 1.1606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+M CHG 1 1 -1
+M CHG 1 5 1
+M END
+> <cdk:Title>
+6442556
+
+> <PUBCHEM_COMPOUND_CID>
+6442556
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+415
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADDzhgAYCCAMQBgCIAiDSCACAAAAgAAAgCAEIAEgCFAIAoQAGUAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO4/c1-3-9(2)13(16)18-8-10-4-6-14(17)7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12-,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HHIPTBVXCKBSAM-ZSXZLUMUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+253.131408
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+253.29426
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+64.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+253.131408
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 1 37 2 56 19 6
+
+$$$$
+6442559
+ CDK 0422161907
+
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+ 31 33 1 0 0 0 0
+ 32 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 32 62 1 0 0 0 0
+ 33 63 1 0 0 0 0
+ 33 64 1 0 0 0 0
+ 33 65 1 0 0 0 0
+M CHG 1 10 1
+M END
+> <cdk:Title>
+6442559
+
+> <PUBCHEM_COMPOUND_CID>
+6442559
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+940
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQQHUAAH4ACbMYP6bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H32NO9/c1-7-17-19(31-14(3)25)13(2)22(5,33-15(4)26)21(28)30-12-16-8-10-24(6)11-9-18(23(16,24)29)32-20(17)27/h7-8,13,18-19,29H,9-12H2,1-6H3/q+1/b17-7-
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UJFFAMMZKASLBJ-IDUWFGFVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+466.207707
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H32NO9+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+466.50148
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+125
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+466.207707
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 310 17 312 34 321 26 322 48 324 49 3
+
+$$$$
+6442619
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0754 3.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.2630 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0765 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -2.1364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 2.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 2.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 -0.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -3.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -3.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -3.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 43 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 23 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+6442619
+
+> <PUBCHEM_COMPOUND_CID>
+6442619
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+696
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+COHUFMBRBUPZPA-HPHFTHPTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 2 319 5 68 26 59 27 5
+
+$$$$
+6443105
+ CDK 0422161907
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 -0.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.3606 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 1.3606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8834 1.0516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2956 1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0268 -0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 -2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 0.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 2.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 2.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.5192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -0.6467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -1.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4883 -0.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4409 -0.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5653 -0.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2556 -2.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5203 -3.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2548 -2.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7760 -1.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 12 1 0 0 0 0
+ 6 15 1 0 0 0 0
+ 6 17 1 0 0 0 0
+ 6 34 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 23 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 2 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+M END
+> <cdk:Title>
+6443105
+
+> <PUBCHEM_COMPOUND_CID>
+6443105
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+498
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQAAAADDzhgAYCCAPABACIAiDSGACAAAAgAAAACIEIAEkCBAIAoQAPEAAG1gCYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H24N2O4/c1-4-11(3)15(19)21-10-12-6-8-18-9-7-13(14(12)18)22-16(20)17-5-2/h4,6,13-14H,5,7-10H2,1-3H3,(H,17,20)/b11-4+/t13-,14-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JAYYBROXUNQCAZ-BAXJGOPVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+308.173607
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H24N2O4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+308.37276
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCNC(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+67.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+308.173607
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 67 23 5
+
+$$$$
+6556553
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 4.3959 -0.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5298 -0.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1316 2.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3897 0.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3959 0.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2619 -0.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5836 -2.0663 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -1.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5298 -0.7616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.5836 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3959 -2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8959 1.6044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8959 1.6044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.1979 -3.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3959 0.7384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1867 -3.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3959 2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3959 0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 -1.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7284 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3959 -0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0859 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8959 3.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3959 2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8370 -1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4452 0.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0462 -0.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+6556553
+
+> <PUBCHEM_COMPOUND_CID>
+6556553
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+617
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPabhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14+,17+,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SOODLZHDDSGRKL-HFGWPOCOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@@H]1C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+13 18 514 3 516 4 58 26 69 27 5
+
+$$$$
+6708770
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 0.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9835 -2.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.8093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 3.2422 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 2.2646 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 1.7758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0181 2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 3.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 3.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.1572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.6684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6308 -2.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 1.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7232 2.7058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1940 0.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -1.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -1.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0473 -2.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6109 -2.7408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2485 -2.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6849 -1.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3658 -2.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.8584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4885 -3.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 43 1 0 0 0 0
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+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+M END
+> <cdk:Title>
+6708770
+
+> <PUBCHEM_COMPOUND_CID>
+6708770
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+642
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbIYPa7DzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO6/c1-3-13-10-12(2)19(24,6-9-21)18(23)25-11-14-4-7-20-8-5-15(16(14)20)26-17(13)22/h3-4,12,15-16,21,24H,5-11H2,1-2H3/t12-,15-,16?,19-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HWYWCWRVBQNJQH-OBIBSVRBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+365.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.42078
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CCO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1C[C@H]([C@@](C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)(CCO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 522 25 116 3 68 27 39 28 5
+
+$$$$
+7082455
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 4.0915 0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3809 -0.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2255 1.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6396 -2.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1397 -1.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7483 3.2760 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9575 2.3042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.0915 1.8042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3545 2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7596 3.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8235 1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2439 2.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8386 1.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8235 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2255 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1397 -1.9761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7255 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6397 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4666 -1.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1737 -2.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6398 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9063 -1.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2078 -2.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3575 2.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3602 1.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9890 1.9704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8180 2.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8883 3.9855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1700 3.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7551 2.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7986 1.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6188 1.0093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2489 0.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2183 0.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9047 -1.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1110 -2.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1767 -0.8001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3298 -0.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1028 -1.4199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9604 -1.7531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9497 -3.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7694 -2.0553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0474 -3.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2620 -0.1509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4381 -0.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7380 -1.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 42 1 0 0 0 0
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+ 6 7 1 0 0 0 0
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+ 7 8 1 0 0 0 0
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+ 7 25 1 6 0 0 0
+ 8 9 1 0 0 0 0
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+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
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+ 17 22 2 3 0 0 0
+ 19 20 1 0 0 0 0
+ 19 36 1 0 0 0 0
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+ 20 23 2 0 0 0 0
+ 21 38 1 0 0 0 0
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+ 21 40 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+7082455
+
+> <PUBCHEM_COMPOUND_CID>
+7082455
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+650
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/t14-,15+,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FCEVNJIUIMLVML-RVKKMQEKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1CC(=C)[C@@](C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC1=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 22 116 4 57 25 68 26 5
+
+$$$$
+7224673
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 3.0000 0.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2321 -0.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4732 -2.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7321 -0.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6568 3.2526 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.8660 2.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0000 1.7808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.2630 2.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6681 3.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7321 1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1524 2.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7471 1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7321 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5000 -0.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7321 -1.9513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.7321 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8660 -2.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7661 -1.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8812 -2.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6428 -2.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2660 2.9736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2687 1.4563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7265 2.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8975 1.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7968 3.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0785 3.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6636 2.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 1.9483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5273 0.9859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1494 0.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3309 0.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7879 -1.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9267 -1.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1673 -1.5319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6056 -2.2913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3894 -2.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7736 -2.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2706 -2.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9889 -1.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9117 -3.3556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1678 -3.1159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0413 -3.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1177 -2.3188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
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+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
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+ 12 13 1 0 0 0 0
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+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 2 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+7224673
+
+> <PUBCHEM_COMPOUND_CID>
+7224673
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+662
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgLBBIAoQAHUAAGwACbsYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,9,14-15,22H,6-8,10H2,1-3H3/b11-9-,12-4+/t14-,15-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UAYZNOYHWPOXJQ-DJYWZVFOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1C=C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C=C(/[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)\C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 4 67 25 58 26 5
+
+$$$$
+7457361
+ CDK 0422161907
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 5.6867 -2.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -2.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 0.0288 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 -0.9712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3760 0.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3760 -1.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4788 0.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 -0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -1.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 -0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -2.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 1.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1619 1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 2.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0279 1.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1619 3.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0279 2.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4309 -1.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 0.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 -1.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 0.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 0.6478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 -0.8859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 -0.0565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2178 1.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8192 0.9212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 -0.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -2.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -2.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -2.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1619 0.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7589 2.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5648 1.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1619 3.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5648 2.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 32 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 35 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 4 19 1 6 0 0 0
+ 5 8 1 0 0 0 0
+ 5 20 1 0 0 0 0
+ 5 21 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 22 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
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+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 2 0 0 0 0
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+ 14 16 1 0 0 0 0
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+ 15 34 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+M CHG 1 3 1
+M END
+> <cdk:Title>
+7457361
+
+> <PUBCHEM_COMPOUND_CID>
+7457361
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+335
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+2
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADDzhmAYwAIMAAgCAAiBCAACCAAAgAAAIiAAIBIgKNCKAkRGEcAhmwACYmAfQwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,8R)-4-benzyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,8R)-7-(hydroxymethyl)-4-(phenylmethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,8R)-4-benzyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,8R)-7-(hydroxymethyl)-4-(phenylmethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,8R)-4-benzyl-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H20NO2/c17-11-13-6-8-16(9-7-14(18)15(13)16)10-12-4-2-1-3-5-12/h1-6,14-15,17-18H,7-11H2/q+1/t14-,15-,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MPDVSGSUYGUBLA-YGFGXBMJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+246.149404
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H20NO2+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+246.3248
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1C[N+]2(CC=C(C2C1O)CO)CC3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1C[N+]2(CC=C([C@@H]2[C@@H]1O)CO)CC3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+40.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+246.149404
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 513 14 813 15 814 16 815 17 816 18 817 18 83 9 34 19 6
+
+$$$$
+9548770
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
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+ 7.1188 -0.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4255 1.5890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8660 -1.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6198 3.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1802 -2.3077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3308 -1.9266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7294 -1.2363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6521 -2.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -3.4528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8921 -2.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 16 1 0 0 0 0
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+ 3 7 1 0 0 0 0
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+ 6 25 1 0 0 0 0
+ 7 26 1 0 0 0 0
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+ 8 10 2 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 10 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
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+ 12 13 1 0 0 0 0
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+ 12 18 1 1 0 0 0
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+ 13 19 1 1 0 0 0
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+ 14 17 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 17 1 0 0 0 0
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+ 15 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
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+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
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+ 19 44 1 0 0 0 0
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+ 19 46 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 21 50 1 0 0 0 0
+M END
+> <cdk:Title>
+9548770
+
+> <PUBCHEM_COMPOUND_CID>
+9548770
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+429
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCAAMABACAAiBCAACAAAAgAAAACAAIAAgCBAIAoQAHEAAGwACYIAPQQBAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO2/c1-4-15-9-13(2)14(3)10-20-12-16-5-7-19-8-6-17(18(16)19)21-11-15/h4-5,13-14,17-18H,6-12H2,1-3H3/b15-4-/t13-,14-,17-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HJOOXTWCVPOHPT-MNHUKLIDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+291.219829
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+291.42836
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(COCC2=CCN3C2C(CC3)OC1)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@H](COCC2=CCN3[C@H]2[C@@H](CC3)OC1)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+21.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+291.219829
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 18 513 19 54 22 55 23 5
+
+$$$$
+9975102
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 6.5902 0.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9922 0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9745 -2.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0988 -0.0037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7419 -0.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5079 -1.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9334 3.2663 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.7242 2.2945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.5902 1.7945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3273 2.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9221 3.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8582 1.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4378 2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8431 1.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8582 0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0994 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2334 -1.5374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7334 -0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2334 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5994 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5994 -1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7334 -2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4142 -2.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6334 -0.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4745 -3.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0372 2.7950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3672 1.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6927 1.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8638 2.7724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5117 3.5612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7934 3.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8831 1.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9266 2.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0629 0.9997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0702 0.2119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4688 0.9022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8160 -1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1257 -0.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8114 -2.4861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2100 -1.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0586 -2.6189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8526 -2.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4129 -2.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4730 -0.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1950 -1.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8756 -3.5298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9129 -3.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
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+ 22 25 2 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+M END
+> <cdk:Title>
+9975102
+
+> <PUBCHEM_COMPOUND_CID>
+9975102
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+654
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYACAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIIPYyGCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-11-7-12(2)16(21)25-14-4-6-19-5-3-13(15(14)19)9-24-17(22)18(23,8-11)10-20/h3,14-15,20,23H,1-2,4-10H2/t14-,15?,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XGMROBARRIQNEE-STGLDUPZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C=C1CC(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1)(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C=C1CC(=C)C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@](C1)(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 3 58 26 39 27 6
+
+$$$$
+10023607
+ CDK 0422161907
+
+ 61 62 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 -0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1945 2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.4778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6557 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.7244 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.1404 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.5128 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 -1.3467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2572 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6473 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0000 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7065 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3850 -2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1299 -1.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8431 -3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7186 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6712 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 -1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 -3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8269 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 -0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9040 -0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5146 0.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.1452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.7388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8589 -3.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5934 -2.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1146 -1.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.8209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
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+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 28 60 1 0 0 0 0
+ 28 61 1 0 0 0 0
+M END
+> <cdk:Title>
+10023607
+
+> <PUBCHEM_COMPOUND_CID>
+10023607
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+655
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H33NO6/c1-7-14(4)19(23)28-17-9-11-22-10-8-16(18(17)22)12-27-20(24)21(25,13(2)3)15(5)26-6/h7-8,13,15,17-18,25H,9-12H2,1-6H3/b14-7-/t15?,17-,18+,21?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VCEBYLMAPKBSMV-XHSCLZMASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+395.230788
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H33NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+395.48982
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)OC)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)C)(C(C)OC)O
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+395.230788
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 516 17 319 41 38 29 5
+
+$$$$
+10095536
+ CDK 0422161907
+
+ 69 70 0 0 0 0 0 0 0 0999 V2000
+ 5.4351 1.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9305 1.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4259 0.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3241 -2.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5733 -0.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7878 1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -0.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6951 3.4665 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6951 2.4665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.7441 2.1575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1563 2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7441 3.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 2.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 3.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2250 2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9520 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2197 -0.1517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 11.1982 -0.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 69 1 0 0 0 0
+M END
+> <cdk:Title>
+10095536
+
+> <PUBCHEM_COMPOUND_CID>
+10095536
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+768
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADnzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3,3-dimethyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3,3-dimethylbutanoic acid [(7R,8R)-7-(3-hydroxy-3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3,3-dimethylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methyl-3-oxidanyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-3,3-dimethyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3,3-dimethyl-butyric acid [(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H37NO8/c1-14(31-15(2)25)23(29,21(3,4)5)20(27)30-13-16-8-10-24-11-9-17(19(16)24)32-18(26)12-22(6,7)28/h8,14,17,19,28-29H,9-13H2,1-7H3/t14-,17+,19+,23+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ARGKVMQLDFIPLT-YJRTZFKFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+455.251917
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H37NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+455.54178
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)(C(C)(C)C)O)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)C)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+455.251917
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 610 33 518 3 620 4 5
+
+$$$$
+10251171
+ CDK 0422161907
+
+ 64 65 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+10251171
+
+> <PUBCHEM_COMPOUND_CID>
+10251171
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+666
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADnzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3,3-dimethyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3,3-dimethylbutanoic acid [(7R,8R)-7-(3-hydroxy-3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3,3-dimethylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methyl-3-oxidanyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3,3-dimethyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3,3-dimethyl-butyric acid [(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H35NO7/c1-13(23)21(27,19(2,3)4)18(25)28-12-14-7-9-22-10-8-15(17(14)22)29-16(24)11-20(5,6)26/h7,13,15,17,23,26-27H,8-12H2,1-6H3/t13-,15+,17+,21+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WQERHOOGQZHENU-DNNRVTFUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+413.241352
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H35NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+413.5051
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)(C(C)(C)C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+413.241352
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 619 4 69 30 5
+
+$$$$
+10253491
+ CDK 0422161907
+
+ 65 66 0 0 0 0 0 0 0 0999 V2000
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+ 32 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+10253491
+
+> <PUBCHEM_COMPOUND_CID>
+10253491
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+833
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-acetoxyethyl)-2,3-dihydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-acetyloxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-(1-acetoxyethyl)-2,3-dihydroxy-3-methyl-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO9/c1-7-13(2)19(25)32-17-9-11-23(29)10-8-16(18(17)23)12-30-20(26)22(28,21(5,6)27)14(3)31-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3/b13-7-/t14?,17-,18+,22?,23?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SDRRGVDUZJMIDQ-NMVKFVFCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+455.215532
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+455.49872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+137
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+455.215532
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 511 33 510 2 320 21 323 44 3
+
+$$$$
+10412383
+ CDK 0422161907
+
+ 68 69 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+10412383
+
+> <PUBCHEM_COMPOUND_CID>
+10412383
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+849
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 3-acetoxy-2-hydroxy-2-(1-methoxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-acetyloxy-2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 3-acetyloxy-2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 3-acetyloxy-2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-acetoxy-2-hydroxy-2-(1-methoxyethyl)-3-methyl-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H35NO9/c1-8-14(2)20(26)32-18-10-12-24(29)11-9-17(19(18)24)13-31-21(27)23(28,15(3)30-7)22(5,6)33-16(4)25/h8-9,15,18-19,28H,10-13H2,1-7H3/b14-8-/t15?,18-,19+,23?,24?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RNBFPTRMAOPUSS-KZZVUKDTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+469.231182
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H35NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+469.5253
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)OC(=O)C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)OC(=O)C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+126
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+469.231182
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 511 34 510 2 320 22 323 45 3
+
+$$$$
+10548599
+ CDK 0422161907
+
+ 55 58 0 0 0 0 0 0 0 0999 V2000
+ 6.3948 -1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3352 1.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 55 1 0 0 0 0
+M END
+> <cdk:Title>
+10548599
+
+> <PUBCHEM_COMPOUND_CID>
+10548599
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+749
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO7/c1-11-17(26-12(2)22)19(3)9-15(23)27-14-6-8-21-7-5-13(16(14)21)10-25-18(24)20(11,4)28-19/h5,11,14,16-17H,6-10H2,1-4H3/t11-,14-,16-,17-,19+,20+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OESZRLWLMTVLSC-ZWCSXSFXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+393.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+393.43088
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C2(CC(=O)OC3CCN4C3C(=CC4)COC(=O)C1(O2)C)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@H]([C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(O2)C)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+91.4
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+393.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 20 612 22 513 31 614 32 611 3 59 19 5
+
+$$$$
+10569935
+ CDK 0422161907
+
+ 50 53 0 0 0 0 0 0 0 0999 V2000
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+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+10569935
+
+> <PUBCHEM_COMPOUND_CID>
+10569935
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+662
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-16-8-13(20)24-12-5-7-19-6-4-11(14(12)19)9-23-15(21)18(3,25-16)17(2,22)10-16/h4,12,14,22H,5-10H2,1-3H3/t12-,14-,16+,17+,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GWTBIOYPNDRFRJ-XGNQHNIGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
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+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
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+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC12CC(=O)OC3CCN4C3C(=CC4)COC(=O)C(O1)(C(C2)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@]12CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@@](O1)([C@@](C2)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 21 512 28 613 29 68 3 59 20 5
+
+$$$$
+10572157
+ CDK 0422161907
+
+ 55 58 0 0 0 0 0 0 0 0999 V2000
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+ 24 51 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 28 2 0 0 0 0
+ 26 53 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+M END
+> <cdk:Title>
+10572157
+
+> <PUBCHEM_COMPOUND_CID>
+10572157
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+641
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAAAAAADXzhmAYyCIMABACIAiDSCAKCAAAgAAAIiAFICIgLJjKAsRyHMAAmwAGaqAfa5igOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H27NO5/c1-15-12-19(24)28-18-9-11-23-10-8-17(20(18)23)14-26-21(25)22(15,2)27-13-16-6-4-3-5-7-16/h3-8,15,18,20H,9-14H2,1-2H3/t15-,18+,20-,22+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UKOPPRQIGRESIX-BQULDOBHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+385.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+385.45348
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)OCC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1CC(=O)O[C@@H]2CCN3[C@H]2C(=CC3)COC(=O)[C@]1(C)OCC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+65.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+385.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 20 623 24 823 25 824 26 825 27 826 28 827 28 816 3 57 29 58 30 6
+
+$$$$
+10577975
+ CDK 0422161907
+
+ 72 74 0 0 0 0 0 0 0 0999 V2000
+ 5.9010 0.5228 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 1.5932 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6177 2.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1226 2.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0434 0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4827 0.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2611 -1.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1319 -4.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3608 4.7735 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 12.3608 3.7735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 13.3071 3.4687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 13.3071 5.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8907 4.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4098 3.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4098 5.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.5122 -3.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2568 -2.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7498 0.5216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5078 0.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9739 -4.6217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9280 -5.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8036 -5.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 66 1 0 0 0 0
+ 34 67 1 0 0 0 0
+ 34 68 1 0 0 0 0
+ 35 70 1 0 0 0 0
+ 35 71 1 0 0 0 0
+ 35 72 1 0 0 0 0
+M END
+> <cdk:Title>
+10577975
+
+> <PUBCHEM_COMPOUND_CID>
+10577975
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+741
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+15
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OABgAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgQACAAADXzl2AayDoMABgyIAiDSCAKCCAAgIBAIiAFOCIgPNjKksR6GcCAmwBG6qAfa5iwOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-5-oxo-5-(3-sulfanylpropylsulfanyl)pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R)-5-(3-mercaptopropylthio)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-5-oxopentanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-5-oxo-5-(3-sulfanylpropylsulfanyl)pentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-5-oxidanylidene-5-(3-sulfanylpropylsulfanyl)pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-5-keto-5-(3-mercaptopropylthio)-2,3-dimethyl-2-p-anisyloxy-valeric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H37NO6S2/c1-18(15-23(29)35-14-4-13-34)26(2,33-16-19-5-7-21(31-3)8-6-19)25(30)32-17-20-9-11-27-12-10-22(28)24(20)27/h5-9,18,22,24,28,34H,4,10-17H2,1-3H3/t18-,22-,24-,26+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QMFVMZAZOUXLEN-HKCIOVFBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.7
+
+> <PUBCHEM_EXACT_MASS>
+523.20623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H37NO6S2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+523.70508
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(CC(=O)SCCCS)C(C)(C(=O)OCC1=CCN2C1C(CC2)O)OCC3=CC=C(C=C3)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H](CC(=O)SCCCS)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)OCC3=CC=C(C=C3)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+112
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+523.20623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 36 619 23 526 27 826 28 827 31 828 32 811 3 531 33 832 33 818 5 6
+
+$$$$
+10597940
+ CDK 0422161907
+
+ 59 62 0 0 0 0 0 0 0 0999 V2000
+ 5.6490 3.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4170 2.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4378 -0.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4272 2.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8829 1.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0412 -4.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9922 5.5985 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.7830 4.6267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.6490 4.1267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.3861 4.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9810 5.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9170 4.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4966 4.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9019 3.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9170 3.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9170 0.3946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9170 0.3946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.6241 1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3653 2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9170 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2997 -0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9582 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9025 -0.2014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0323 -6.0242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 55 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+M END
+> <cdk:Title>
+10597940
+
+> <PUBCHEM_COMPOUND_CID>
+10597940
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+685
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAAAAAADXzhmAYyDoMABACIAiDSCAKCCAAgIAAIiAFOCIgPJjKEsR6HMCAmwBGaqAfa5iwOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H29NO6/c1-15-12-20(25)30-19-9-11-24-10-8-17(21(19)24)14-28-22(26)23(15,2)29-13-16-4-6-18(27-3)7-5-16/h4-8,15,19,21H,9-14H2,1-3H3/t15-,19-,21-,23+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+INVJZTSCXDAUQG-COFZXWSMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+415.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+415.47946
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)OCC4=CC=C(C=C4)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]1(C)OCC4=CC=C(C=C4)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+415.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 21 524 25 824 26 825 27 826 28 827 29 828 29 817 3 68 31 69 32 6
+
+$$$$
+10639512
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.2330 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.2330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 0.9239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.0297 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3869 -0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5265 -0.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4159 -2.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0092 -2.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8484 -1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8010 -0.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9254 -0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8804 -3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 -2.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1361 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
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+ 19 38 1 0 0 0 0
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+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M END
+> <cdk:Title>
+10639512
+
+> <PUBCHEM_COMPOUND_CID>
+10639512
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+523
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbutyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h6-7,12,15-16H,5,8-11H2,1-4H3/b13-6-/t12?,15-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HCWYTYBGRVJHCP-XIDOSSQPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+321.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+321.41128
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+321.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 616 19 36 24 5
+
+$$$$
+10696910
+ CDK 0422161907
+
+ 69 72 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 -1.3515 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.3427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0039 2.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 2.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4295 -0.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8689 0.4312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5180 -4.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7470 4.5934 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.7470 3.5934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.6932 3.2887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 3.9563 -0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6691 -1.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.0587 -5.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 34 67 1 0 0 0 0
+ 34 68 1 0 0 0 0
+ 34 69 1 0 0 0 0
+M END
+> <cdk:Title>
+10696910
+
+> <PUBCHEM_COMPOUND_CID>
+10696910
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+758
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OABgAAAAAAAAAAAAAAAAAWIAAAA0QAAAAAAQAAABAAAAHgQACAAADXzl2AayDoMABgiIAiDSCAKCCQAgIBAIiAFOCIgPNjKksR6GcCAmwBGaqAfQ4CwOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R)-4-(1,3-dithian-2-ylidene)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-2-p-anisyloxy-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H35NO5S2/c1-18(15-23-33-13-4-14-34-23)26(2,32-16-19-5-7-21(30-3)8-6-19)25(29)31-17-20-9-11-27-12-10-22(28)24(20)27/h5-9,15,18,22,24,28H,4,10-14,16-17H2,1-3H3/t18-,22-,24-,26+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RKCDMWYJMSCABJ-HKCIOVFBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.3
+
+> <PUBCHEM_EXACT_MASS>
+505.195665
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H35NO5S2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+505.6898
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C=C1SCCCS1)C(C)(C(=O)OCC2=CCN3C2C(CC3)O)OCC4=CC=C(C=C4)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H](C=C1SCCCS1)[C@@](C)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)OCC4=CC=C(C=C4)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+119
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+505.195665
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19 21 525 29 825 30 829 31 810 3 530 32 831 33 832 33 817 5 69 35 6
+
+$$$$
+10710914
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.2330 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.2330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 0.9239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.3852 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 0.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 2.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.5833 -0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2722 -0.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1616 -2.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7549 -2.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5941 -1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5467 -0.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6712 -0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6261 -3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -2.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8818 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
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+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M END
+> <cdk:Title>
+10710914
+
+> <PUBCHEM_COMPOUND_CID>
+10710914
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+523
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbutyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h6-7,12,15-16H,5,8-11H2,1-4H3/b13-6+/t12?,15-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HCWYTYBGRVJHCP-LMSYJOKPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+321.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+321.41128
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+321.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 616 19 36 24 5
+
+$$$$
+10719345
+ CDK 0422161907
+
+ 65 68 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 -1.9951 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.3009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0039 1.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 1.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4295 -0.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8689 -0.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7470 3.9498 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.7470 2.9498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.6932 2.6451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.6932 4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2768 3.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7959 2.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7959 4.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2082 3.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4869 1.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 0.3229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 0.1150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1998 0.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5743 0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6864 -1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8943 -2.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1511 -2.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8453 -2.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.5086 1.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1009 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6105 1.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6370 -0.0139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2874 0.1109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -0.4225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1433 -2.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3061 -2.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8983 -4.3647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6429 -3.7813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4390 -4.8653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 32 1 0 0 0 0
+ 31 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+M END
+> <cdk:Title>
+10719345
+
+> <PUBCHEM_COMPOUND_CID>
+10719345
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+713
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OABgAAAAAAAAAAAAAAAAAWIAAAA0QAAAAAAQAAABAAAAHgQACAAADXzl2AayCIMABgiIAiDSCAKCAQAgABAIiAFICIgLNjKgsRyGcAAmwAGaqAfQwCAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-benzyloxy-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R)-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-2-phenylmethoxybutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-2-phenylmethoxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-2-phenylmethoxy-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2-benzoxy-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H33NO4S2/c1-18(15-22-31-13-6-14-32-22)25(2,30-16-19-7-4-3-5-8-19)24(28)29-17-20-9-11-26-12-10-21(27)23(20)26/h3-5,7-9,15,18,21,23,27H,6,10-14,16-17H2,1-2H3/t18-,21-,23-,25+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QKHORLUUQKOFTH-VTBBIAPYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.3
+
+> <PUBCHEM_EXACT_MASS>
+475.185101
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H33NO4S2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+475.66382
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C=C1SCCCS1)C(C)(C(=O)OCC2=CCN3C2C(CC3)O)OCC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H](C=C1SCCCS1)[C@@](C)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)OCC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+110
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+475.185101
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 20 524 28 824 29 828 30 829 31 89 3 530 32 831 32 816 5 68 33 6
+
+$$$$
+10759513
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3869 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.5276 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 23 44 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M END
+> <cdk:Title>
+10759513
+
+> <PUBCHEM_COMPOUND_CID>
+10759513
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+555
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1R,8R)-7-[(2,3-dihydroxy-1-oxobutoxy)methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-[2,3-bis(oxidanyl)butanoyloxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1R,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H25NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h4-5,11,13-15,19-20H,6-9H2,1-3H3/b10-4-/t11?,13-,14-,15?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RXOCMPDBRBLXGB-GMULIJCVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+339.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+339.3835
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+339.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 619 36 320 37 38 25 5
+
+$$$$
+10838897
+ CDK 0422161907
+
+ 68 70 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+10838897
+
+> <PUBCHEM_COMPOUND_CID>
+10838897
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+696
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+14
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OABgAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgQACAAADXzl2AayCIMABgyIAiDSCAKCAAAgABAIiAFICIgLNjKgsRyGcAAmwAG6qAfaxiAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-benzyloxy-2,3-dimethyl-5-oxo-5-(3-sulfanylpropylsulfanyl)pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R)-5-(3-mercaptopropylthio)-2,3-dimethyl-5-oxo-2-phenylmethoxypentanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-dimethyl-5-oxo-2-phenylmethoxy-5-(3-sulfanylpropylsulfanyl)pentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-dimethyl-5-oxidanylidene-2-phenylmethoxy-5-(3-sulfanylpropylsulfanyl)pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2-benzoxy-5-keto-5-(3-mercaptopropylthio)-2,3-dimethyl-valeric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H35NO5S2/c1-18(15-22(28)33-14-6-13-32)25(2,31-16-19-7-4-3-5-8-19)24(29)30-17-20-9-11-26-12-10-21(27)23(20)26/h3-5,7-9,18,21,23,27,32H,6,10-17H2,1-2H3/t18-,21-,23-,25+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UCTQZGMHVZHWKF-VTBBIAPYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.7
+
+> <PUBCHEM_EXACT_MASS>
+493.195665
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H35NO5S2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+493.6791
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(CC(=O)SCCCS)C(C)(C(=O)OCC1=CCN2C1C(CC2)O)OCC3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H](CC(=O)SCCCS)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)OCC3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+493.195665
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+18 22 525 27 825 28 827 30 828 31 810 3 530 32 831 32 817 5 69 34 6
+
+$$$$
+10938567
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
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+ 28 58 1 0 0 0 0
+M END
+> <cdk:Title>
+10938567
+
+> <PUBCHEM_COMPOUND_CID>
+10938567
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+649
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OABAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgQACAAADXzhgAaCCAMABgiIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQQGUAAGwACaMYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(2Z,4R,5R)-2-ethylidene-6-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy]-4,5-dimethyl-5-(methylsulfanylmethoxy)-6-oxo-hexanoic acid
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2Z,4R,5R)-2-ethylidene-6-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy]-4,5-dimethyl-5-[(methylthio)methoxy]-6-oxohexanoic acid
+
+> <PUBCHEM_IUPAC_NAME>
+(2Z,4R,5R)-2-ethylidene-6-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy]-4,5-dimethyl-5-(methylsulfanylmethoxy)-6-oxohexanoic acid
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(2Z,4R,5R)-2-ethylidene-4,5-dimethyl-5-(methylsulfanylmethoxy)-6-oxidanylidene-6-[[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy]hexanoic acid
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-[(2R,3R)-4-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy]-4-keto-2,3-dimethyl-3-[(methylthio)methoxy]butyl]but-2-enoic acid
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO6S/c1-5-14(18(23)24)10-13(2)20(3,27-12-28-4)19(25)26-11-15-6-8-21-9-7-16(22)17(15)21/h5-6,13,16-17,22H,7-12H2,1-4H3,(H,23,24)/b14-5-/t13-,16-,17-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HQWCKQWMUODDSZ-YFOYFHJSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+413.187209
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO6S
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+413.52824
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(CC(C)C(C)(C(=O)OCC1=CCN2C1C(CC2)O)OCSC)C(=O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C[C@@H](C)[C@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)OCSC)\C(=O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+122
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+413.187209
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+18 22 510 2 517 4 59 29 6
+
+$$$$
+10939203
+ CDK 0422161907
+
+ 58 61 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 5 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+10939203
+
+> <PUBCHEM_COMPOUND_CID>
+10939203
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+724
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OABAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAAAAADBzhmAYyAIMABACAAiBCADCCAAAgAAAIiAAICIgLJiKAsRiHMAAnwAGaqAfwwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[1-benzyloxy-7-(benzyloxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl] sulfate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl] sulfate
+
+> <PUBCHEM_IUPAC_NAME>
+[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl] sulfate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl] sulfate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+[1-benzoxy-7-(benzoxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl] sulfate
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H27NO6S/c1-24-14-12-21(18-28-16-19-8-4-2-5-9-19)23(24,30-31(25,26)27)22(13-15-24)29-17-20-10-6-3-7-11-20/h2-12,22H,13-18H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AHUPJHWAHDVATA-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+445.155909
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H27NO6S
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+445.52858
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)[O-])OCC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)[O-])OCC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+93.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+445.155909
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19 21 819 22 89 2 321 24 822 25 823 26 823 27 824 28 825 28 826 29 827 30 829 31 810 3 330 31 88 15 3
+
+$$$$
+10991752
+ CDK 0422161907
+
+ 57 58 0 0 0 0 0 0 0 0999 V2000
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+ 24 56 1 0 0 0 0
+ 24 57 1 0 0 0 0
+M END
+> <cdk:Title>
+10991752
+
+> <PUBCHEM_COMPOUND_CID>
+10991752
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+545
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6MAgAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADDzhoAZCCAMABAGIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAHEAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H33NO3Si/c1-8-14(2)18(21)23-16-10-12-20-11-9-15(17(16)20)13-22-24(6,7)19(3,4)5/h8-9,16-17H,10-13H2,1-7H3/b14-8-/t16-,17-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QJWKDNNDUHFPHO-VBCUDDOQSA-N
+
+> <PUBCHEM_EXACT_MASS>
+351.22297
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H33NO3Si
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.55572
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)CO[Si](C)(C)C(C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C)(C)C(C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+38.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.22297
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 3 66 25 5
+
+$$$$
+10992912
+ CDK 0422161907
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
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+ 28 57 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+10992912
+
+> <PUBCHEM_COMPOUND_CID>
+10992912
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+705
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAEAAAADXzhgAYCCAMQBACIAiDSCAKAAAAgAAAgCAFIAAgDBBIAoQQHEAAGwACaIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO7/c1-5-14-10-12(2)20(4,28-13(3)22)19(24)26-11-15-6-8-21(25)9-7-16(17(15)21)27-18(14)23/h6,12,14,16-17H,5,7-11H2,1-4H3/t12-,14-,16+,17+,20-,21?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GQVHLPXCFNBWGC-JHFBSSHUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+395.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+395.44676
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@H]1C[C@@H]([C@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+97
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+395.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 517 22 618 24 68 2 321 4 59 29 5
+
+$$$$
+10996028
+ CDK 0422161907
+
+112113 0 0 0 0 0 0 0 0999 V2000
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+ 44105 1 0 0 0 0
+ 44106 1 0 0 0 0
+ 45107 1 0 0 0 0
+ 45108 1 0 0 0 0
+ 45109 1 0 0 0 0
+M END
+> <cdk:Title>
+10996028
+
+> <PUBCHEM_COMPOUND_CID>
+10996028
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+1110
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+18
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB+OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhoAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHEAAGwACaIIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(2-trimethylsilylethyl) (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-hexanedioate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylenehexanedioic acid O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(2-trimethylsilylethyl) ester
+
+> <PUBCHEM_IUPAC_NAME>
+6-O-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1-O-(2-trimethylsilylethyl) (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidenehexanedioate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(2-trimethylsilylethyl) (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidene-hexanedioate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-adipic acid O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(2-trimethylsilylethyl) ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C35H67NO6Si3/c1-25(27(3)35(10,42-45(16,17)34(7,8)9)32(38)39-22-23-43(11,12)13)26(2)31(37)41-29-19-21-36-20-18-28(30(29)36)24-40-44(14,15)33(4,5)6/h18,25,27,29-30H,2,19-24H2,1,3-17H3/t25-,27+,29+,30+,35+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PFMJVDOVYYEGNC-AMYMUGMBSA-N
+
+> <PUBCHEM_EXACT_MASS>
+681.427618
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C35H67NO6Si3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+682.16608
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)C(C)(C(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C(=C)C(=O)OC1CCN2C1C(=CC2)CO[Si](C)(C)C(C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@H](C)[C@](C)(C(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C(=C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C)(C)C(C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+681.427618
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+45
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 46 519 26 522 36 512 4 620 6 6
+
+$$$$
+11008580
+ CDK 0422161907
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 5.8041 -0.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5472 1.5550 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5472 0.5550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4935 0.2503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4935 1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0771 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0084 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5483 -0.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1060 0.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0308 2.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2424 2.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 0.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 1.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8484 2.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0592 2.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3884 1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4108 -0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 23 1 0 0 0 0
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+ 13 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 13 26 1 0 0 0 0
+M END
+> <cdk:Title>
+11008580
+
+> <PUBCHEM_COMPOUND_CID>
+11008580
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+262
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFBoAoQAEUAAGwACYIYPaSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl (7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl (7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl (7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C9H13NO3/c1-13-9(12)6-2-4-10-5-3-7(11)8(6)10/h2,7-8,11H,3-5H2,1H3/t7-,8-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HNTFUECJXOPKTH-HTQZYQBOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+183.089543
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C9H13NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+183.20442
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COC(=O)C1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COC(=O)C1=CCN2[C@H]1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+183.089543
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 14 6
+
+$$$$
+11011039
+ CDK 0422161907
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
+ 3.2601 -0.9130 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5691 0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0642 0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8073 2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8073 1.5061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.7535 1.2013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.7535 2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8563 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8563 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9511 -1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2685 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5472 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2111 -1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6420 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9021 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8084 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1084 3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3193 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6485 2.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5689 -0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1612 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5006 -0.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7194 -0.4124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1174 -1.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0195 -1.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8008 -1.4136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4027 -0.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0524 -2.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4504 -3.4047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2317 -3.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -0.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7105 -2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4918 -2.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0937 -1.5834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6709 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
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+ 6 3 1 1 0 0 0
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+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+M END
+> <cdk:Title>
+11011039
+
+> <PUBCHEM_COMPOUND_CID>
+11011039
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+346
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAgAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAACEAADDzhoAZCAAMAAgGAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYAAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H27NO2Si/c1-14(2,3)18(4,5)17-10-11-6-8-15-9-7-12(16)13(11)15/h6,12-13,16H,7-10H2,1-5H3/t12-,13-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JQANTWTZZUCARH-CHWSQXEVSA-N
+
+> <PUBCHEM_EXACT_MASS>
+269.181106
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H27NO2Si
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+269.45518
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)(C)[Si](C)(C)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)(C)[Si](C)(C)OCC1=CCN2[C@H]1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+32.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+269.181106
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 3 55 19 6
+
+$$$$
+11014516
+ CDK 0422161907
+
+ 51 51 0 0 0 0 0 0 0 0999 V2000
+ 5.4254 0.2033 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8019 -0.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4254 0.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7894 -2.9720 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9254 -1.9873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0244 -1.5534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3393 -2.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8264 -1.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8112 -3.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7541 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0489 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3396 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6436 0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 1.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9309 1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6934 3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1596 -2.3561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4266 -1.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9375 -1.8016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8276 -2.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2375 -3.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9848 -3.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1975 -0.4405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5315 -3.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2985 -3.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6075 -0.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4355 -0.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6944 0.7619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9590 -2.4296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0360 1.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6375 1.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1084 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3203 1.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9488 1.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3473 1.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2478 0.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0360 -0.0676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1700 2.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7714 3.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3957 1.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6076 1.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0034 3.7403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1564 3.5133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3834 2.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7735 1.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4229 0.4931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2265 0.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 6 2 1 1 0 0 0
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+ 3 11 1 0 0 0 0
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+ 5 21 1 6 0 0 0
+ 6 7 1 0 0 0 0
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+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 18 45 1 0 0 0 0
+ 19 46 1 0 0 0 0
+ 19 47 1 0 0 0 0
+ 19 48 1 0 0 0 0
+ 20 49 1 0 0 0 0
+ 20 50 1 0 0 0 0
+ 20 51 1 0 0 0 0
+M END
+> <cdk:Title>
+11014516
+
+> <PUBCHEM_COMPOUND_CID>
+11014516
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+278
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAACAAAAAAAAAAWIAAAAAAAAABIAQAACwAAAAHgAACAAADDzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+dibutyltin;(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+dibutyltin;(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+dibutyltin;(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+dibutyltin;(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+dibutyltin;(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C8H13NO2.2C4H9.Sn/c10-5-6-1-3-9-4-2-7(11)8(6)9;2*1-3-4-2;/h1,7-8,10-11H,2-5H2;2*1,3-4H2,2H3;/t7-,8-;;;/m1.../s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JLWGDLLRANUUSM-MVYICHOISA-N
+
+> <PUBCHEM_EXACT_MASS>
+389.137674
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H31NO2Sn
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+388.13284
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCCC[Sn]CCCC.C1CN2CC=C(C2C1O)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCCC[Sn]CCCC.C1CN2CC=C([C@@H]2[C@@H]1O)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+43.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+389.137674
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+2
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 2 55 21 6
+
+$$$$
+11058357
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 7.4266 -3.2987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 0.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 0.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 3.2914 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 2.3138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.8249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 3.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.6192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.1081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -1.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1678 -2.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3925 -3.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 1.5567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 3.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 2.3285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 4.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.8679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 4.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.9549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 0.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -1.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -1.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 0.3808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 0.3808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -1.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -2.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -2.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7854 -2.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2218 -1.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2320 -4.1564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9914 -3.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5530 -2.9587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 25 1 0 0 0 0
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+ 2 9 1 0 0 0 0
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+ 12 14 2 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 22 1 1 0 0 0
+ 16 39 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+M END
+> <cdk:Title>
+11058357
+
+> <PUBCHEM_COMPOUND_CID>
+11058357
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+661
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OABAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgQAAAAADXzhgAaCCAMABAiIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO5S/c1-5-14-10-13(2)20(3,25-12-27-4)19(23)24-11-15-6-8-21-9-7-16(17(15)21)26-18(14)22/h5-6,13,16-17H,7-12H2,1-4H3/b14-5+/t13-,16-,17-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CZNCNRXIGIVAOM-YPVPIWALSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+395.176644
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO5S
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+395.51296
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OCSC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OCSC)C
+
+> <PUBCHEM_CACTVS_TPSA>
+90.4
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+395.176644
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 517 4 68 28 59 29 5
+
+$$$$
+11068907
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 0.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1132 -1.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8884 -3.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 3.2567 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 2.2791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0181 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.6539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4061 0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.6539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.1428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.8660 0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1473 -2.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8544 -2.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5616 -3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 1.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 1.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 3.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 2.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 4.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+M END
+> <cdk:Title>
+11068907
+
+> <PUBCHEM_COMPOUND_CID>
+11068907
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+659
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQQHEAAGwACaIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h6,12,14,16-17H,5,7-11H2,1-4H3/t12-,14-,16+,17+,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JXBORMBEFXOVIC-KLIMDWFUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+379.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+379.44736
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@H]1C[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+379.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 23 617 21 619 3 58 28 59 29 5
+
+$$$$
+11241297
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 3.9563 -0.6915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 31 1 0 0 0 0
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+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+M END
+> <cdk:Title>
+11241297
+
+> <PUBCHEM_COMPOUND_CID>
+11241297
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+267
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCAAMABgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAHUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-tert-butoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+[(7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+[(7S,8R)-7-tert-butoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H21NO2/c1-12(2,3)15-10-5-7-13-6-4-9(8-14)11(10)13/h4,10-11,14H,5-8H2,1-3H3/t10-,11+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MRTUVLNZYLBMRN-WDEREUQCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+211.157229
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H21NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+211.30064
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)(C)OC1CCN2C1C(=CC2)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)(C)O[C@H]1CCN2[C@@H]1C(=CC2)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+32.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+211.157229
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+15
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 1 54 16 5
+
+$$$$
+11436705
+ CDK 0422161907
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
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+ 5.5254 0.6590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 8.6114 -1.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9998 -2.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -1.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
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+ 4 5 1 0 0 0 0
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+ 17 18 1 0 0 0 0
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+ 17 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+M END
+> <cdk:Title>
+11436705
+
+> <PUBCHEM_COMPOUND_CID>
+11436705
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+357
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBoAoQAHEAAGwACYIYPaSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+ethyl (7S,8R)-7-tert-butoxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+ethyl (7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+ethyl (7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(7S,8R)-7-tert-butoxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H23NO3/c1-5-17-13(16)10-6-8-15-9-7-11(12(10)15)18-14(2,3)4/h6,11-12H,5,7-9H2,1-4H3/t11-,12+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CHSOWXPCXIGWLR-NWDGAFQWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+253.167794
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H23NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+253.33732
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCOC(=O)C1=CCN2C1C(CC2)OC(C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCOC(=O)C1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+38.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+253.167794
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 65 19 6
+
+$$$$
+11522514
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 9.0360 0.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 0.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0458 0.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 47 1 0 0 0 0
+M END
+> <cdk:Title>
+11522514
+
+> <PUBCHEM_COMPOUND_CID>
+11522514
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+450
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPYQAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-4-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methyl-valeric acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO5/c1-10(2)8-16(21,11(3)18)15(20)22-9-12-4-6-17-7-5-13(19)14(12)17/h4,10-11,13-14,18-19,21H,5-9H2,1-3H3/t11-,13-,14+,16-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GUUJALLPQBZBHH-ZIEJDFEHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+313.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.38928
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)CC(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](CC(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 615 3 518 4 67 23 6
+
+$$$$
+11594349
+ CDK 0422161907
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
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+ 20 42 1 0 0 0 0
+M END
+> <cdk:Title>
+11594349
+
+> <PUBCHEM_COMPOUND_CID>
+11594349
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+447
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAEgAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H23NO4/c1-9(2)15(18)10(3)20-12-5-7-16-6-4-11(13(12)16)8-19-14(15)17/h4,9-10,12-13,18H,5-8H2,1-3H3/t10-,12-,13-,15-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GHJHIMQAAAKCNI-BPGGGUHBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+281.162708
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H23NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+281.34742
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OCC2=CCN3C2C(O1)CC3)(C(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@@](C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+59
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+281.162708
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 18 613 3 56 21 67 22 6
+
+$$$$
+11618501
+ CDK 0422161907
+
+ 69 71 0 0 0 0 0 0 0 0999 V2000
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+ 30 67 1 0 0 0 0
+ 30 68 1 0 0 0 0
+ 30 69 1 0 0 0 0
+M END
+> <cdk:Title>
+11618501
+
+> <PUBCHEM_COMPOUND_CID>
+11618501
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+608
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6MAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAAAAAADTzhmAYyCIMABACIAiDSCACCAAAgAAAAiAEICMgKJjqAsRiHMAAmwAGYqYfayPAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl (7R,8R)-7-[(1S)-1-(2,4,6-triisopropylphenyl)ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(7R,8R)-7-[(1S)-1-(2,4,6-triisopropylphenyl)ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H39NO3/c1-15(2)19-13-21(16(3)4)24(22(14-19)17(5)6)18(7)30-23-10-12-27-11-9-20(25(23)27)26(28)29-8/h9,13-18,23,25H,10-12H2,1-8H3/t18-,23+,25+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KFWGWTXUFJWDDC-XYURVEJXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+5.4
+
+> <PUBCHEM_EXACT_MASS>
+413.292994
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H39NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+413.59276
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1=CC(=C(C(=C1)C(C)C)C(C)OC2CCN3C2C(=CC3)C(=O)OC)C(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H](C1=C(C=C(C=C1C(C)C)C(C)C)C(C)C)O[C@@H]2CCN3[C@@H]2C(=CC3)C(=O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+38.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+413.292994
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 56 1 513 15 813 16 815 21 816 22 820 21 820 22 85 31 6
+
+$$$$
+11811349
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
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+ 27 56 1 0 0 0 0
+M END
+> <cdk:Title>
+11811349
+
+> <PUBCHEM_COMPOUND_CID>
+11811349
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+661
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OABAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgQAAAAADXzhgAaCCAMABAiIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO5S/c1-5-14-10-13(2)20(3,25-12-27-4)19(23)24-11-15-6-8-21-9-7-16(17(15)21)26-18(14)22/h5-6,13,16-17H,7-12H2,1-4H3/b14-5-/t13-,16-,17-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CZNCNRXIGIVAOM-YFOYFHJSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+395.176644
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO5S
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+395.51296
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OCSC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OCSC)C
+
+> <PUBCHEM_CACTVS_TPSA>
+90.4
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+395.176644
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 517 4 68 28 59 29 5
+
+$$$$
+11827237
+ CDK 0422161907
+
+ 65 68 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 8 -1
+M CHG 1 9 1
+M END
+> <cdk:Title>
+11827237
+
+> <PUBCHEM_COMPOUND_CID>
+11827237
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+875
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OABAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAQAAADBzhmAYyCIMABACgAiBCADCCAAAgAAAIiAAICIgbJiKAsRiHMAAnwAGaqAfwwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1Z)-N-[[1-benzyloxy-7-(benzyloxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]-1-methoxy-methanimidate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1Z)-1-methoxy-N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]methanimidate
+
+> <PUBCHEM_IUPAC_NAME>
+(1Z)-1-methoxy-N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]methanimidate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1Z)-1-methoxy-N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]methanimidate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1Z)-N-[[1-benzoxy-7-(benzoxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]-1-methoxy-formimidate
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H30N2O7S/c1-27-15-13-22(19-32-17-20-9-5-3-6-10-20)25(27,34-35(29,30)26-24(28)31-2)23(14-16-27)33-18-21-11-7-4-8-12-21/h3-13,23H,14-19H2,1-2H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TXSPRCVZQVKAMS-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.2
+
+> <PUBCHEM_EXACT_MASS>
+502.177372
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H30N2O7S
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+502.5799
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)N=C([O-])OC)OCC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)/N=C(/[O-])\OC)OCC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+115
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+502.177372
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 2 321 23 821 24 823 27 824 28 825 29 825 30 827 31 828 31 829 32 812 3 330 33 832 34 833 34 89 17 3
+
+$$$$
+11827238
+ CDK 0422161907
+
+ 66 69 0 0 0 0 0 0 0 0999 V2000
+ 6.3344 0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4754 -0.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8344 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3344 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6024 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3344 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -2.4330 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4684 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -1.4330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 -1.1240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 -2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.5249 -0.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6817 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4684 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0000 2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4775 3.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2223 3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6024 4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9824 3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1225 -2.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 2 0 0 0 0
+ 1 6 2 0 0 0 0
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+ 33 35 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 34 63 1 0 0 0 0
+ 34 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+ 35 66 1 0 0 0 0
+M CHG 1 9 1
+M END
+> <cdk:Title>
+11827238
+
+> <PUBCHEM_COMPOUND_CID>
+11827238
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+862
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OABAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAQQAAADBzhmAYyCINABACIAiBCGDCCAAAgAAAIiAAICIkLJiKAsRiHMAAnwAGaqAfwwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl N-[[1-benzyloxy-7-(benzyloxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]carbamate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]carbamic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]carbamate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]carbamate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+N-[[1-benzoxy-7-(benzoxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]carbamic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H30N2O7S/c1-27-15-13-22(19-32-17-20-9-5-3-6-10-20)25(27,34-35(29,30)26-24(28)31-2)23(14-16-27)33-18-21-11-7-4-8-12-21/h3-13,23H,14-19H2,1-2H3/p+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TXSPRCVZQVKAMS-UHFFFAOYSA-O
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+503.185197
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H31N2O7S+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+503.58784
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)NC(=O)OC)OCC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)NC(=O)OC)OCC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+109
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+503.185197
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 36 311 2 321 24 821 25 824 27 825 28 826 29 826 30 827 31 828 31 829 32 830 33 832 35 833 35 89 17 3
+
+$$$$
+12085704
+ CDK 0422161907
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 7.8965 3.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1534 0.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6583 -0.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1632 -0.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5301 -2.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0184 -1.8841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8965 2.2781 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.8965 1.2781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.8428 0.9733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.8428 2.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4264 1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 2.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 0.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3577 1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6365 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -1.3489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3493 -1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5791 -2.3270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0840 -2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1851 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2700 -3.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8976 0.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4552 0.8772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3801 2.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.8872 1.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 2.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1977 3.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4086 2.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7377 1.7781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6581 -0.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2504 -0.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7601 -0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0398 -1.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -2.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8924 -3.0975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6736 -2.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7916 -0.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0562 0.0278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5786 -0.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6804 -3.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0784 -3.8677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8597 -3.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6240 0.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6590 -3.2425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 10 2 1 1 0 0 0
+ 2 35 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 17 4 1 6 0 0 0
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+ 5 47 1 0 0 0 0
+ 20 6 1 6 0 0 0
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+ 7 19 2 0 0 0 0
+ 8 9 1 0 0 0 0
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+ 11 26 1 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
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+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
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+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+12085704
+
+> <PUBCHEM_COMPOUND_CID>
+12085704
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+520
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO7/c1-9(17)15(21,14(2,3)20)13(19)23-8-10-4-6-16(22)7-5-11(18)12(10)16/h4,9,11-12,17-18,20-21H,5-8H2,1-3H3/t9-,11-,12-,15+,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JUNWPSWVBFLVSM-NJWHRBBNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-2.4
+
+> <PUBCHEM_EXACT_MASS>
+331.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+331.3615
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])(C(C)(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])(C(C)(C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+125
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+331.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 310 2 517 4 620 6 69 24 6
+
+$$$$
+12085705
+ CDK 0422161907
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 9.1534 0.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6583 0.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1632 -0.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5301 -2.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0184 -1.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8965 2.6236 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.8965 1.6236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.8428 1.3188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.8428 2.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4264 2.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 1.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 2.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3577 2.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6365 0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -1.0034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5791 -1.9815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3493 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0840 -2.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1851 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2700 -2.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8976 0.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4552 1.2226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3801 3.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5917 3.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 2.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1977 3.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4086 3.2426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7377 2.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6581 -0.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2504 0.2772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7601 0.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0398 -1.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7916 -0.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0562 0.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5786 -0.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -1.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8924 -2.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6736 -2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6804 -2.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0784 -3.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8597 -3.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6240 0.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6590 -2.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 34 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 45 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 46 1 0 0 0 0
+ 18 5 1 6 0 0 0
+ 5 47 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 23 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+M END
+> <cdk:Title>
+12085705
+
+> <PUBCHEM_COMPOUND_CID>
+12085705
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+477
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO6/c1-9(17)15(21,14(2,3)20)13(19)22-8-10-4-6-16-7-5-11(18)12(10)16/h4,9,11-12,17-18,20-21H,5-8H2,1-3H3/t9-,11-,12-,15+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GXIRVRAYFXJIRQ-CGEWXTDFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.8
+
+> <PUBCHEM_EXACT_MASS>
+315.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+315.3621
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)(C(C)(C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+315.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 516 3 618 5 68 23 6
+
+$$$$
+12085706
+ CDK 0422161907
+
+ 65 66 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 4.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 -0.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8235 -2.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1772 -2.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 3.1210 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 2.1210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.8120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 2.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 3.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -0.4972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 -0.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 -1.4757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0083 -1.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 0.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -1.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1557 -3.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4663 -4.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 1.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.9964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 3.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.7350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1319 -1.4422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -0.7588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4190 -1.8466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2010 -2.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5976 -1.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 0.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 0.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 -1.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 -2.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 0.8954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0901 -0.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.6521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.2654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.6486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8770 -4.3136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6590 -4.7104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0557 -3.9284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 6 0 0 0
+ 1 19 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 20 4 1 1 0 0 0
+ 4 55 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 56 1 0 0 0 0
+ 23 7 1 6 0 0 0
+ 7 29 1 0 0 0 0
+ 8 21 2 0 0 0 0
+ 9 29 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 33 1 1 0 0 0
+ 12 14 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 28 2 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 28 31 1 0 0 0 0
+ 29 32 1 0 0 0 0
+ 30 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 31 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 32 63 1 0 0 0 0
+ 32 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+12085706
+
+> <PUBCHEM_COMPOUND_CID>
+12085706
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+829
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-[(1R)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-acetyloxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-[(1R)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butyric acid [(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO9/c1-13(2)11-18(25)32-17-8-10-23(29)9-7-16(19(17)23)12-30-20(26)22(28,21(5,6)27)14(3)31-15(4)24/h7,11,14,17,19,27-28H,8-10,12H2,1-6H3/t14-,17-,19-,22+,23?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PGQYVTXXZSIJDM-YQERSSLESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+455.215532
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+455.49872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C=C(C)C)[O-])(C(C)(C)O)O)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C=C(C)C)[O-])(C(C)(C)O)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+137
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+455.215532
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 611 33 510 2 320 4 523 7 6
+
+$$$$
+12299896
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
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+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+12299896
+
+> <PUBCHEM_COMPOUND_CID>
+12299896
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+611
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HKODIGSRFALUTA-VMMLDVGYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 21 516 3 57 25 58 26 5
+
+$$$$
+12308839
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
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+ 28 59 1 0 0 0 0
+M END
+> <cdk:Title>
+12308839
+
+> <PUBCHEM_COMPOUND_CID>
+12308839
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+684
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6+/t13-,15-,16-,20+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HRSGCYGUWHGOPY-OCOMMVLDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 520 5 59 29 5
+
+$$$$
+13195112
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+13195112
+
+> <PUBCHEM_COMPOUND_CID>
+13195112
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+373
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAIAoQAHUAAGwACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TYGYPIIOOQNWBU-UHTQEIBISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 65 18 5
+
+$$$$
+13258912
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4045 3.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.2630 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4056 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -2.1364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 2.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 2.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 -0.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -3.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8885 -0.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -2.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 43 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 23 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+13258912
+
+> <PUBCHEM_COMPOUND_CID>
+13258912
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+696
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+COHUFMBRBUPZPA-TUSLHEEYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 2 319 5 68 26 59 27 5
+
+$$$$
+14313395
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3279 -1.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2206 -2.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4181 0.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.4010 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.4010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.0920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.9253 -0.2387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.5860 -1.7157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.7406 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9196 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2549 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6922 -2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.9950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.2727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3267 -0.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1652 -1.9369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7149 0.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8392 0.9633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7948 0.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0757 -2.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7581 -3.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3087 -2.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5315 -2.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 24 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 48 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
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+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 1 0 0 0
+ 18 40 1 0 0 0 0
+ 19 23 1 1 0 0 0
+ 19 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+M END
+> <cdk:Title>
+14313395
+
+> <PUBCHEM_COMPOUND_CID>
+14313395
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+743
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4R)-3-hydroxy-2,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R,4R)-3-hydroxy-2,4-dimethyl-5-oxo-3-oxolanecarboxylic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4R)-3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4R)-2,4-dimethyl-3-oxidanyl-5-oxidanylidene-oxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R,4R)-3-hydroxy-5-keto-2,4-dimethyl-tetrahydrofuran-3-carboxylic acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3/b11-5-/t12-,13-,15+,16+,20+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LZKFLVDOCDILCY-ZCXVLHSHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+393.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+393.43088
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]3([C@H](C(=O)O[C@H]3C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+393.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 618 22 519 23 517 4 69 29 5
+
+$$$$
+14313398
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 8.0694 0.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.3649 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.3649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+14313398
+
+> <PUBCHEM_COMPOUND_CID>
+14313398
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+373
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAIAoQAGUAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VYUQPLFRNDQDHW-UHTQEIBISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 18 6
+
+$$$$
+14589301
+ CDK 0422161907
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 8.7386 -0.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4817 1.2384 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4279 0.9337 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 9.0115 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+M END
+> <cdk:Title>
+14589301
+
+> <PUBCHEM_COMPOUND_CID>
+14589301
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+374
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADDzhmAYwCIMABgCIAiDSCACCAAAkAAAIiAEICMgKNjKAtRiGcQAmwAGYqYfYyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl benzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+benzoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl benzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl benzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+benzoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H17NO3/c17-13-7-9-16-8-6-12(14(13)16)10-19-15(18)11-4-2-1-3-5-11/h1-6,13-14,17H,7-10H2
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HZKNHGSCMGXIQV-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+259.120843
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H17NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+259.30038
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1O)COC(=O)C3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C(C2C1O)COC(=O)C3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+259.120843
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 314 15 814 16 815 17 816 18 817 19 818 19 85 9 3
+
+$$$$
+14680172
+ CDK 0422161907
+
+ 62 64 0 0 0 0 0 0 0 0999 V2000
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+ 31 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+M END
+> <cdk:Title>
+14680172
+
+> <PUBCHEM_COMPOUND_CID>
+14680172
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+781
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO9/c1-5-20(27)12(4)30-17(24)16(23)21(28,11(2)3)19(26)31-14-7-9-22-8-6-13(15(14)22)10-29-18(20)25/h6,11-12,14-16,23,27-28H,5,7-10H2,1-4H3/t12-,14-,15-,16-,20+,21-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SAPQZIXQNLIRLW-LYDJZELISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+441.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+441.47214
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(C(OC(=O)C(C(C(=O)OC2CCN3C2C(=CC3)COC1=O)(C(C)C)O)O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@@]1([C@H](OC(=O)[C@H]([C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)(C(C)C)O)O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+143
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+441.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 32 512 33 524 30 519 3 522 6 623 7 6
+
+$$$$
+14825842
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 0.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 3.1323 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4254 2.1546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.6658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4055 3.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 3.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 -0.7784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 5.5650 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1266 -1.5360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+M END
+> <cdk:Title>
+14825842
+
+> <PUBCHEM_COMPOUND_CID>
+14825842
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+627
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAGwACbMYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-11-9-12(5-8-20)16(21)25-14-4-7-19-6-3-13(15(14)19)10-24-17(22)18(11,2)23/h3,5,11,14-15,20,23H,4,6-10H2,1-2H3/b12-5+/t11-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NSKVSAYYBLAAGQ-SANHKKAYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CCO)C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 517 3 68 26 59 27 5
+
+$$$$
+14845641
+ CDK 0422161907
+
+ 65 67 0 0 0 0 0 0 0 0999 V2000
+ 5.1478 -0.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 1.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3025 -1.5904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 6.2905 -1.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 32 63 1 0 0 0 0
+ 32 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+M END
+> <cdk:Title>
+14845641
+
+> <PUBCHEM_COMPOUND_CID>
+14845641
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+798
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO9/c1-5-12(3)22(29)17(24)18(25)31-13(4)21(28,6-2)19(26)30-11-14-7-9-23-10-8-15(16(14)23)32-20(22)27/h7,12-13,15-17,24,28-29H,5-6,8-11H2,1-4H3/t12?,13-,15-,16-,17+,21+,22-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QFQNRSCMBIGVFI-UILPCYBTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+455.215532
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+455.49872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CC)O)C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)[C@]1([C@H](C(=O)O[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CC)O)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+143
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+455.215532
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 33 512 34 520 25 326 31 519 3 522 6 524 7 6
+
+$$$$
+14845643
+ CDK 0422161907
+
+ 68 70 0 0 0 0 0 0 0 0999 V2000
+ 5.1478 -0.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 1.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.6119 0.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6788 -1.3512 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4158 -0.6841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2818 -1.1841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0726 -2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0839 -2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 33 65 1 0 0 0 0
+ 33 66 1 0 0 0 0
+M END
+> <cdk:Title>
+14845643
+
+> <PUBCHEM_COMPOUND_CID>
+14845643
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+827
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H35NO9/c1-6-13(4)23(30)18(25)19(26)32-14(5)22(29,12(2)3)20(27)31-11-15-7-9-24-10-8-16(17(15)24)33-21(23)28/h7,12-14,16-18,25,29-30H,6,8-11H2,1-5H3/t13?,14-,16-,17-,18+,22+,23-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LYCHAEUHBIADIF-CRUIESPDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+469.231182
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H35NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+469.5253
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)C)O)C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)[C@]1([C@H](C(=O)O[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C(C)C)O)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+143
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+469.231182
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 34 512 35 521 28 324 30 519 3 522 6 523 7 6
+
+$$$$
+15060933
+ CDK 0422161907
+
+ 64 66 0 0 0 0 0 0 0 0999 V2000
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+ 31 60 1 0 0 0 0
+M END
+> <cdk:Title>
+15060933
+
+> <PUBCHEM_COMPOUND_CID>
+15060933
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+778
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/t14-,16-,18-,21+,22+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MPPSDVYCCOJJIB-QCNRXRGQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+439.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.49932
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)(C(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 32 511 33 523 29 518 4 520 5 6
+
+$$$$
+15060936
+ CDK 0422161907
+
+ 64 66 0 0 0 0 0 0 0 0999 V2000
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+ 31 64 1 0 0 0 0
+M END
+> <cdk:Title>
+15060936
+
+> <PUBCHEM_COMPOUND_CID>
+15060936
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+767
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO8/c1-5-13(3)22(28)11-17(24)30-14(4)21(27,6-2)19(25)29-12-15-7-9-23-10-8-16(18(15)23)31-20(22)26/h7,13-14,16,18,27-28H,5-6,8-12H2,1-4H3/t13?,14-,16-,18-,21+,22+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RSAYAGSUOZFCIF-OEUVRSDQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+439.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.49932
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C1(CC(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CC)O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)[C@]1(CC(=O)O[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CC)O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 32 511 33 520 24 325 30 518 3 523 6 6
+
+$$$$
+15240755
+ CDK 0422161907
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
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+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+15240755
+
+> <PUBCHEM_COMPOUND_CID>
+15240755
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+531
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)24-12(4)19)16(21)23-9-13-5-7-18-8-6-14(20)15(13)18/h5,10-11,14-15,20,22H,6-9H2,1-4H3/t11-,14+,15+,17+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YFQPDKABPCMKCA-LDXOSZSPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+341.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.39938
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 516 3 618 4 58 25 6
+
+$$$$
+15286355
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
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+ 28 59 1 0 0 0 0
+M END
+> <cdk:Title>
+15286355
+
+> <PUBCHEM_COMPOUND_CID>
+15286355
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+680
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-12(2)10-16(23)28-15-7-9-21-8-6-14(17(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6,10,13,15,17,22,25-26H,7-9,11H2,1-5H3/t13-,15+,17+,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XQRINBJLKOBTMI-XEQBAVFLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)C)(C(C)(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)(C(C)(C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 520 5 69 29 5
+
+$$$$
+15286357
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.1345 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.1345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 0.8255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6225 -0.9163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -2.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -3.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
+ 1 13 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 18 1 1 0 0 0
+ 6 7 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+15286357
+
+> <PUBCHEM_COMPOUND_CID>
+15286357
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+369
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAAIAEgCFAIAoQAHUAAGwACYMQPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-2-butenoic acid [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-2-enoic acid [(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h3,7,11,13,15H,4-6,8H2,1-2H3/t11-,13-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JWVMHVYNWULPCC-DGCLKSJQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=CC(=O)OC1CCN2C1C(=CC2)CO)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)C
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 65 18 5
+
+$$$$
+15286358
+ CDK 0422161907
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 -0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.4778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.1404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.5128 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 -1.3467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2572 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3850 -2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2835 -1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8431 -3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7186 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6712 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 -1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 -3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8269 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 -0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9040 -0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5146 0.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 -2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.9086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.2918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.8209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 20 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 50 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 52 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 8 1 0 0 0 0
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+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
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+ 8 28 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+M END
+> <cdk:Title>
+15286358
+
+> <PUBCHEM_COMPOUND_CID>
+15286358
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+636
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO6/c1-12(2)10-17(23)27-16-7-9-21-8-6-15(18(16)21)11-26-19(24)20(25,13(3)4)14(5)22/h6,10,13-14,16,18,22,25H,7-9,11H2,1-5H3/t14-,16+,18+,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZWERTNOSRULRHC-UQWBFEFOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+381.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.46324
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 616 3 619 4 68 28 5
+
+$$$$
+15558714
+ CDK 0422161907
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+M END
+> <cdk:Title>
+15558714
+
+> <PUBCHEM_COMPOUND_CID>
+15558714
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+474
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCBBYAoQAHUAAH4ACYIAPYZggKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H19NO5/c1-14(18)6-11(16)19-8-9-2-4-15-5-3-10(13(9)15)20-12(17)7-14/h2,10,13,18H,3-8H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LYPPYMMHMYIYQI-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.9
+
+> <PUBCHEM_EXACT_MASS>
+281.126323
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H19NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+281.30436
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1(CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1(CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+281.126323
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 3 37 11 38 9 3
+
+$$$$
+15559784
+ CDK 0422161907
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 4.4298 2.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6867 -1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 1.0288 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 0.0288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3760 -0.2759 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3760 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4788 -0.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9418 1.6478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 0.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -1.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -1.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -1.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 4 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 4 1
+M END
+> <cdk:Title>
+15559784
+
+> <PUBCHEM_COMPOUND_CID>
+15559784
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+228
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADDzhgAYAAAMQAgCAAiBCAACAAAAgAAAgCAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+7-(hydroxymethyl)-4-oxidanidyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+7-methylol-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C8H13NO3/c10-5-6-1-3-9(12)4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VUMAFSXBFDKENO-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.8
+
+> <PUBCHEM_EXACT_MASS>
+171.089543
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C8H13NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+171.19372
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1C[N+]2(CC=C(C2C1O)CO)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1C[N+]2(CC=C(C2C1O)CO)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+58.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+171.089543
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+12
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 1 36 2 35 10 3
+
+$$$$
+15765644
+ CDK 0422161907
+
+ 64 65 0 0 0 0 0 0 0 0999 V2000
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+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+M END
+> <cdk:Title>
+15765644
+
+> <PUBCHEM_COMPOUND_CID>
+15765644
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+786
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO8/c1-7-13(2)19(25)31-17-9-11-23-10-8-16(18(17)23)12-29-20(26)22(28,21(5,6)27)14(3)30-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3/b13-7+/t14-,17+,18+,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LHYJPODIMQKZHJ-SRIRUZDDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+439.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.49932
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC(=O)C)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 610 32 518 3 520 5 5
+
+$$$$
+15765645
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 8.0694 0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.5061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 1.2013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8136 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3213 0.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6537 2.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6761 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8723 -0.6601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1865 -3.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1080 -2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
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+ 2 12 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 16 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+15765645
+
+> <PUBCHEM_COMPOUND_CID>
+15765645
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+369
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAAIAEgCFAIAoQAGUAAGwACYIQPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-2-butenoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-2-enoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h3,7,11,13,15H,4-6,8H2,1-2H3/t11-,13-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ILQKJOOWZFSMTN-DGCLKSJQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=CC(=O)OCC1=CCN2C1C(CC2)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 18 6
+
+$$$$
+15967910
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4255 1.2854 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4056 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4045 3.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6198 3.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1802 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4254 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4631 -1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 48 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+15967910
+
+> <PUBCHEM_COMPOUND_CID>
+15967910
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+700
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAHwACbIYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO6/c1-5-13-10-12(2)18(3,23)17(22)25-11-14-6-8-20(4)9-7-15(19(14,20)24)26-16(13)21/h5-6,12,15,23H,7-11H2,1-4H3/b13-5-/t12-,15-,18-,19?,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RARMXUOEIPBHKK-SXDPZGTBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+365.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.42078
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)[O-])C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)[O-])C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+95.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 29 519 23 58 2 318 5 67 14 3
+
+$$$$
+16687858
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 5.4254 0.2033 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+M END
+> <cdk:Title>
+16687858
+
+> <PUBCHEM_COMPOUND_CID>
+16687858
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+364
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAACAAAAAAAAAAWIAAAAAAAAABIAQAACwAAAAHgAAAAAADDzhgAYCAAMAAACAAiBCAACAAAAgAAAACAAIAAgCBAIAgQAEEAAGwACYAAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C8H11NO2.2C4H9.Sn/c10-5-6-1-3-9-4-2-7(11)8(6)9;2*1-3-4-2;/h1,7-8H,2-5H2;2*1,3-4H2,2H3;/q-2;;;+2/t7-,8-;;;/m1.../s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZTQZSNSVHTXWDK-MVYICHOISA-N
+
+> <PUBCHEM_EXACT_MASS>
+387.122024
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H29NO2Sn
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+386.11696
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCCC[Sn]1(OCC2=CCN3C2C(O1)CC3)CCCC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCCC[Sn]1(OCC2=CCN3[C@H]2[C@H](O1)CC3)CCCC
+
+> <PUBCHEM_CACTVS_TPSA>
+21.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+387.122024
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 21 66 22 6
+
+$$$$
+20056157
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0887 0.9439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 46 1 0 0 0 0
+ 19 5 1 1 0 0 0
+ 5 47 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 25 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 1 0 0 0
+ 18 36 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+20056157
+
+> <PUBCHEM_COMPOUND_CID>
+20056157
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+620
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11?,12+,15+,16-,17?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LHVAZUAALQTANZ-JCRTWFDTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+341.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.35632
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)OC2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 12 318 23 58 2 317 4 519 5 59 25 6
+
+$$$$
+20056173
+ CDK 0422161907
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 2.0000 1.8409 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2551 2.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3147 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7427 -1.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0105 2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1417 -2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7226 1.6598 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5316 1.0721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3406 1.6598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0316 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0316 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9198 1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2219 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9136 2.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2279 0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1605 0.1977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.3266 -0.9445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.6706 -0.2030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2543 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1152 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7501 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3454 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7370 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0757 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9893 -1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8289 -0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2192 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6033 0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0964 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4251 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6380 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9668 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6088 1.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3538 0.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3595 2.6783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5668 2.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8634 -0.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2456 0.2484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5443 1.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7286 0.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5368 -0.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7496 -1.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1798 0.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2648 1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8259 -0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6432 -0.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3255 0.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5249 -2.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4001 -2.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4536 -1.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4941 -0.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3070 -1.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1637 -1.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 4 23 1 0 0 0 0
+ 5 22 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 27 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 28 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 20 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 24 1 1 0 0 0
+ 17 18 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 17 25 1 1 0 0 0
+ 18 19 1 0 0 0 0
+ 18 26 1 6 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+20056173
+
+> <PUBCHEM_COMPOUND_CID>
+20056173
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+681
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgIAAAAADXzhgEYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27ClNO5/c1-12-8-18(2)9-15(22)25-14-5-7-21(11-20)6-4-13(16(14)21)10-24-17(23)19(12,3)26-18/h4,12,14,16H,5-11H2,1-3H3/q+1/t12-,14-,16-,18-,19+,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UIBOCRJJYNMZLO-NGVNURNMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+384.157776
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27ClNO5+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+384.87438
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(CC(=O)OC3CC[N+]4(C3C(=CC4)COC(=O)C1(O2)C)CCl)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CC[N@+]4([C@@H]3C(=CC4)COC(=O)[C@]1(O2)C)CCl)C
+
+> <PUBCHEM_CACTVS_TPSA>
+61.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+384.157776
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 24 517 25 518 26 67 14 68 27 69 28 6
+
+$$$$
+20106090
+ CDK 0422161907
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
+ 9.0476 -0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 -0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 -2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 1.1371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7369 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7369 0.8324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.8396 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.4898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4732 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7301 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7918 0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2995 0.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0918 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3027 2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4107 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 3.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1707 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6319 1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5523 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1446 -0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6542 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8836 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -2.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3152 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 52 1 0 0 0 0
+ 23 53 1 0 0 0 0
+M CHG 1 6 1
+M END
+> <cdk:Title>
+20106090
+
+> <PUBCHEM_COMPOUND_CID>
+20106090
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+491
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-4-methyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(3R)-2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H30NO5/c1-11(2)17(21,12(3)22-5)16(20)23-10-13-6-8-18(4)9-7-14(19)15(13)18/h6,11-12,14-15,19,21H,7-10H2,1-5H3/q+1/t12-,14+,15-,17?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ATTSKHOTAFAWSP-NFGXYLJRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+328.212398
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H30NO5+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+328.4238
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H](C(C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)C)O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+76
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+328.212398
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 616 3 319 4 66 13 37 24 6
+
+$$$$
+20839516
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4255 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+20839516
+
+> <PUBCHEM_COMPOUND_CID>
+20839516
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+627
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-3-11-8-13(9-20)18(2,23)17(22)24-10-12-4-6-19-7-5-14(15(12)19)25-16(11)21/h3-4,13-15,20,23H,5-10H2,1-2H3/b11-3-/t13-,14+,15+,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XVKRSUITGOSAJK-WWRMVBNGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 517 3 58 26 59 27 5
+
+$$$$
+21124823
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
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+ 24 54 1 0 0 0 0
+ 24 55 1 0 0 0 0
+M CHG 1 5 1
+M END
+> <cdk:Title>
+21124823
+
+> <PUBCHEM_COMPOUND_CID>
+21124823
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+576
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADlzhgAYCAAMABgCAAiBCAACAAAAgAAAACAAIAAgDBAIAoQAHUAAHwACbMAPwYAgPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H32NO4/c1-6-17(3)12-24-16-8-10-20(5)9-7-15(19(16,20)22)11-23-13-18(4,21)14(17)2/h7,16,21-22H,2,6,8-13H2,1,3-5H3/q+1/t16-,17?,18?,19?,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HLOXXDPDCBWXKH-PISSXIKFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+338.233134
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H32NO4+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+338.46168
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(COC2CC[N+]3(C2(C(=CC3)COCC(C1=C)(C)O)O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC1(CO[C@@H]2CC[N+]3(C2(C(=CC3)COCC(C1=C)(C)O)O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+58.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+338.233134
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 21 36 2 318 4 35 12 37 25 6
+
+$$$$
+21586628
+ CDK 0422161907
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 5.6867 -1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 1.0288 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 0.0288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3760 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3760 -0.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4788 1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 2.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4309 -0.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 1.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 1.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 -0.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 1.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 1.6478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0498 2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 2.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8098 2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 0.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -1.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -1.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -1.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 27 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 28 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 6 1 0 0 0 0
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+ 4 13 1 6 0 0 0
+ 5 8 1 0 0 0 0
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+ 8 20 1 0 0 0 0
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+ 10 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+M CHG 1 3 1
+M END
+> <cdk:Title>
+21586628
+
+> <PUBCHEM_COMPOUND_CID>
+21586628
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+227
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+2
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,8R)-7-(hydroxymethyl)-4-methyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,8R)-7-(hydroxymethyl)-4-methyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,8R)-7-(hydroxymethyl)-4-methyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,8R)-7-(hydroxymethyl)-4-methyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,8R)-4-methyl-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C9H16NO2/c1-10-4-2-7(6-11)9(10)8(12)3-5-10/h2,8-9,11-12H,3-6H2,1H3/q+1/t8-,9-,10?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IOFPKVOSTGDJOT-MGRQHWMJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+170.118104
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C9H16NO2+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+170.22884
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C[N+]12CCC(C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[N+]12CC[C@H]([C@H]1C(=CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+40.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+170.118104
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+12
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 53 10 34 13 6
+
+$$$$
+21586631
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 6.2320 0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7066 -1.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2151 0.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5752 3.0458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3660 2.0740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2320 1.5740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9691 2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5640 3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0796 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4849 1.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4659 -1.4168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5000 -1.1580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9659 -2.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9659 -0.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9659 -2.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0832 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6306 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4659 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9410 2.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7047 0.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 -0.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0220 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3833 -2.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0736 -2.8934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6560 -0.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8460 0.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5104 -0.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0159 -2.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7115 -2.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1338 -1.5295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7759 -3.6858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0029 -2.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
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+ 16 3 1 1 0 0 0
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+ 15 16 1 0 0 0 0
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+ 15 21 1 6 0 0 0
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+ 16 19 1 0 0 0 0
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+ 18 23 1 0 0 0 0
+ 20 23 2 0 0 0 0
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+ 21 39 1 0 0 0 0
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+ 21 41 1 0 0 0 0
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+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+21586631
+
+> <PUBCHEM_COMPOUND_CID>
+21586631
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+611
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIQPYSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h4,9,12,14,16,22H,5-8,10H2,1-3H3/b11-9-/t12-,14-,16-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VDHBZYVHRJQOLV-SNBGCRMMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 21 616 3 57 25 68 26 6
+
+$$$$
+21606568
+ CDK 0422161907
+
+ 64 66 0 0 0 0 0 0 0 0999 V2000
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+ 32 61 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 33 63 1 0 0 0 0
+ 33 64 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+21606568
+
+> <PUBCHEM_COMPOUND_CID>
+21606568
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+940
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQQHEAAH4ACaIYP6bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H31NO9/c1-7-17-19(31-14(3)25)13(2)22(5,33-15(4)26)21(28)30-12-16-8-10-24(6)11-9-18(23(16,24)29)32-20(17)27/h7-8,13,18-19H,9-12H2,1-6H3/b17-7-/t13-,18+,19-,22-,23?,24?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VKGRQHHTTJZYME-BNRKOEEPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+465.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+465.49354
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)[O-])C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/[C@H]([C@@H]([C@](C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)[O-])C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+128
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+465.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 17 313 36 511 2 322 26 621 5 524 6 6
+
+$$$$
+21671366
+ CDK 0422161907
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
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+ 11.0268 -0.2903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7031 -1.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 23 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+21671366
+
+> <PUBCHEM_COMPOUND_CID>
+21671366
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+395
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAAAAAADDzhmAcyCIMABACAAiBCAACCAAAgAAAIiAAICIgbJiKAsRinMAAmwAGeqAfQwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,8R)-7-(benzyloxymethyl)-1-(2-methoxyethoxymethoxy)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,8R)-1-(2-methoxyethoxymethoxy)-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,8R)-1-(2-methoxyethoxymethoxy)-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,8R)-1-(2-methoxyethoxymethoxy)-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,8R)-7-(benzoxymethyl)-1-(2-methoxyethoxymethoxy)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO4/c1-21-11-12-22-15-24-18-8-10-20-9-7-17(19(18)20)14-23-13-16-5-3-2-4-6-16/h2-7,18-19H,8-15H2,1H3/t18-,19-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JNKJJKUIBGGCIF-RTBURBONSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+333.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.42198
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COCCOCOC1CCN2C1C(=CC2)COCC3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COCCOCO[C@@H]1CCN2[C@@H]1C(=CC2)COCC3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+40.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 516 19 816 20 819 21 820 22 821 23 822 23 86 25 6
+
+$$$$
+21671448
+ CDK 0422161907
+
+ 50 53 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8344 1.5061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8834 1.1970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2956 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7806 1.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.3599 -1.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0621 -3.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2556 -2.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4775 -3.4047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 1 1 1 0 0 0
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+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 25 2 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+21671448
+
+> <PUBCHEM_COMPOUND_CID>
+21671448
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+437
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAAAAADDzhmAYwAIMABACAAiBCAACCAAAgAAAIiAAICIgKJiKAsRiHMAAmwAGYqAfQwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1S,8S)-1-benzyloxy-7-(benzyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,8S)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_NAME>
+(1S,8S)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1S,8S)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,8S)-1-benzoxy-7-(benzoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H25NO2/c1-3-7-18(8-4-1)15-24-17-20-11-13-23-14-12-21(22(20)23)25-16-19-9-5-2-6-10-19/h1-11,21-22H,12-17H2/t21-,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LYUWWEIWXAOYSK-VXKWHMMOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+335.188529
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H25NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.4394
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1OCC3=CC=CC=C3)COCC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@H]2[C@H]1OCC3=CC=CC=C3)COCC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+21.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.188529
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 1 513 15 813 16 815 18 816 19 817 20 817 21 818 22 819 22 820 23 821 24 823 25 824 25 84 26 6
+
+$$$$
+21762186
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 1.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 1.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+M END
+> <cdk:Title>
+21762186
+
+> <PUBCHEM_COMPOUND_CID>
+21762186
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+609
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSGACAAAAgAAAACACIAAgCBAIAoSAPEAAGxgCYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H24N2O6/c1-17(2,3)25-16(22)19-8-13(20)23-10-11-4-6-18-7-5-12(15(11)18)24-14(21)9-19/h4,12,15H,5-10H2,1-3H3/t12-,15-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CGMWXTLYQWFBLM-IUODEOHRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+352.163436
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H24N2O6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+352.38226
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)(C)OC(=O)N1CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)(C)OC(=O)N1CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1
+
+> <PUBCHEM_CACTVS_TPSA>
+85.4
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+352.163436
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 27 59 26 6
+
+$$$$
+21762187
+ CDK 0422161907
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.0846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -1.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4467 2.5564 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.1225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6559 1.5846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.0846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5370 0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9423 1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4580 2.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0529 1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0809 2.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2581 1.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 18 32 1 0 0 0 0
+ 18 33 1 0 0 0 0
+M END
+> <cdk:Title>
+21762187
+
+> <PUBCHEM_COMPOUND_CID>
+21762187
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+407
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceBzOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQAAAADDzhgAYACAPABACIAiDSCACAAAAgAAAACICIAAgCBAIAoSAHEAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H16N2O4/c15-10-5-13-6-11(16)18-9-2-4-14-3-1-8(7-17-10)12(9)14/h1,9,12-13H,2-7H2/t9-,12-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LFEANGZNQFLNMZ-BXKDBHETSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+252.111007
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H16N2O4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+252.26644
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C3C2C1OC(=O)CNCC(=O)OC3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C3[C@@H]2[C@@H]1OC(=O)CNCC(=O)OC3
+
+> <PUBCHEM_CACTVS_TPSA>
+67.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+252.111007
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 19 68 20 5
+
+$$$$
+21762188
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 1.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0000 0.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4467 4.5423 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
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+ 5.6059 -3.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6059 -2.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8210 -5.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 18 1 0 0 0 0
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+ 23 24 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <cdk:Title>
+21762188
+
+> <PUBCHEM_COMPOUND_CID>
+21762188
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+630
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQCAAADDzhgAYACAPABgCIAiHSGACAAAAgAAAACIGIAAgCBBIAoSAHUAAG1gCYIAP3QAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H20N2O7/c19-12(1-2-13(20)21)18-7-14(22)24-9-10-3-5-17-6-4-11(16(10)17)25-15(23)8-18/h3,11,16H,1-2,4-9H2,(H,20,21)/p+1/t11-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QLFHGKVZOBDEQE-BDJLRTHQSA-O
+
+> <PUBCHEM_XLOGP3_AA>
+-3.7
+
+> <PUBCHEM_EXACT_MASS>
+353.134876
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H21N2O7+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.34714
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1C[NH+]2CC=C3C2C1OC(=O)CN(CC(=O)OC3)C(=O)CCC(=O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1C[NH+]2CC=C3[C@@H]2[C@@H]1OC(=O)CN(CC(=O)OC3)C(=O)CCC(=O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+115
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.134876
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 27 611 28 5
+
+$$$$
+21762361
+ CDK 0422161907
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 4.6310 -3.5070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7650 -2.0070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5220 1.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.9321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+M END
+> <cdk:Title>
+21762361
+
+> <PUBCHEM_COMPOUND_CID>
+21762361
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+602
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OABgAAAAAAAAAAAAAAAAAWIAAAAkAAAAAAAQAAAAAAAAHgQAAAAADTzlwAaCCAMABAiIAiDSCACAAQAgABAACAEIAAgCBBIgoQAHEAAGwAC4IAPYbggOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO4S2/c1-19(25-7-2-8-26-19)11-13-9-16(21)23-12-14-3-5-20-6-4-15(18(14)20)24-17(22)10-13/h3,13,15,18H,2,4-12H2,1H3/t13?,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GIIGQJQFXGJSQD-HQKHBYFDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+397.13815
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO4S2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.55198
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1(SCCCS1)CC2CC(=O)OCC3=CCN4C3C(CC4)OC(=O)C2
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1(SCCCS1)CC2CC(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC(=O)C2
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 17 38 27 69 28 6
+
+$$$$
+21762363
+ CDK 0422161907
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
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+ 26 50 1 0 0 0 0
+M END
+> <cdk:Title>
+21762363
+
+> <PUBCHEM_COMPOUND_CID>
+21762363
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+673
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADTzhgAYCCAMQBgCoAyDyCAKAAAAgAAAACAF4AAgDBBIAoQAHEAAGwACZIAPYbggOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H24N2O7/c1-11(19-26-10-15(21)22)6-12-7-16(23)25-9-13-2-4-20-5-3-14(18(13)20)27-17(24)8-12/h2,12,14,18H,3-10H2,1H3,(H,21,22)/b19-11-/t12?,14-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CBTGYSWMKUVCNN-KRSFVLBJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-2.7
+
+> <PUBCHEM_EXACT_MASS>
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+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H24N2O7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
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+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=NOCC(=O)O)CC1CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C(=N/OCC(=O)O)/CC1CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1
+
+> <PUBCHEM_CACTVS_TPSA>
+115
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+12
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 611 29 618 39 3
+
+$$$$
+23305243
+ CDK 0422161907
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
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+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+23305243
+
+> <PUBCHEM_COMPOUND_CID>
+23305243
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+685
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-3-11-8-18(10-24-18)17(2,22)16(21)23-9-12-4-6-19-7-5-13(14(12)19)25-15(11)20/h3-4,13-14,22H,5-10H2,1-2H3/b11-3+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GIZHBBIDFVTESC-QDEBKDIKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 27 311 22 38 12 39 26 3
+
+$$$$
+23305253
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 6.4866 0.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9817 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5217 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2690 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9339 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3878 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8284 2.2630 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8284 1.2854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9817 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8085 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2871 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7638 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6751 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8074 3.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3722 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6751 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1350 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6751 -2.1364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.8284 -1.6476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1350 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9817 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5217 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9680 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8284 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2690 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1751 0.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0228 3.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2559 2.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8136 2.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8359 1.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3006 2.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5220 3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4273 3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7944 3.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1876 3.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9922 1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0690 0.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0645 -0.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4630 -0.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3654 -1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5831 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3802 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4065 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4484 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8284 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2084 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2690 -2.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5328 -3.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8015 -1.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0044 -1.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
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+ 19 24 1 0 0 0 0
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+ 20 42 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 26 2 0 0 0 0
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+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <cdk:Title>
+23305253
+
+> <PUBCHEM_COMPOUND_CID>
+23305253
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+717
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbMYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28NO7/c1-12-10-13(6-9-21)16(22)27-15-5-8-20(3)7-4-14(19(15,20)25)11-26-17(23)18(12,2)24/h4,6,12,15,21,24-25H,5,7-11H2,1-3H3/q+1/b13-6-/t12-,15-,18-,19+,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SFTHPGHXDNRVHD-NRWGUAIOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.9
+
+> <PUBCHEM_EXACT_MASS>
+382.186577
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28NO7+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+382.42812
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CCO)C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)O)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C/CO)/C(=O)O[C@@H]2CC[N+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+113
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+382.186577
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 510 28 520 25 519 5 68 15 3
+
+$$$$
+23350898
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.5723 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.5946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.3384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.8272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4030 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9430 -2.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0815 2.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2601 2.0358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -1.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4800 -2.1372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1909 0.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7924 -0.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0017 -1.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4003 -1.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3230 -2.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -3.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5630 -2.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.8384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.8384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
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+ 12 13 1 0 0 0 0
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+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 20 2 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
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+ 19 44 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 19 46 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 21 50 1 0 0 0 0
+M END
+> <cdk:Title>
+23350898
+
+> <PUBCHEM_COMPOUND_CID>
+23350898
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+429
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCAAMABACAAiBCAACAAAAgAAAACAAIAAgCBAIAoQAHEAAGwACYIAPQQBAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO2/c1-4-15-9-13(2)14(3)10-20-12-16-5-7-19-8-6-17(18(16)19)21-11-15/h4-5,13-14,17-18H,6-12H2,1-3H3/b15-4+/t13-,14-,17-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HJOOXTWCVPOHPT-CDDYAFGSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+291.219829
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+291.42836
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(COCC2=CCN3C2C(CC3)OC1)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@H](COCC2=CCN3[C@H]2[C@@H](CC3)OC1)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+21.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+291.219829
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 18 513 19 54 22 55 23 5
+
+$$$$
+23968120
+ CDK 0422161907
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 8.4296 0.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.1727 1.4826 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.1189 1.1779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.1189 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7025 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6338 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6473 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3601 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6147 -3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3959 -2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9978 -1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -2.1117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8497 0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+M END
+> <cdk:Title>
+23968120
+
+> <PUBCHEM_COMPOUND_CID>
+23968120
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+422
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQAGUAAGwACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-isopropyl-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-3-methyl-2-propan-2-ylbutanoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-3-methyl-2-propan-2-ylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 3-methyl-2-oxidanyl-2-propan-2-yl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-isopropyl-3-methyl-butyric acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO4/c1-10(2)16(20,11(3)4)15(19)21-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NALAQINIUUHDCL-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+297.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+297.38988
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+297.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 36 10 3
+
+$$$$
+26879145
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 8.6759 -0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.1371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3652 0.8324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.4680 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.4898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3584 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.9777 0.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0390 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 3.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7990 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1806 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 -0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 37 1 0 0 0 0
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+ 16 17 1 0 0 0 0
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+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+M CHG 1 6 1
+M END
+> <cdk:Title>
+26879145
+
+> <PUBCHEM_COMPOUND_CID>
+26879145
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+477
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-methyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H28NO5/c1-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17(4)8-6-13(19)14(12)17/h5,10-11,13-14,18-19,21H,6-9H2,1-4H3/q+1/t11-,13-,14-,16-,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RQCPSSAEPWERKH-HLLMZBCASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+314.196748
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H28NO5+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+314.39722
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+87
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+314.196748
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 516 3 619 5 66 13 37 23 6
+
+$$$$
+38364109
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2533 -0.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8114 -0.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2483 -2.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0229 -2.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3989 -0.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6133 0.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2239 -0.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6755 -2.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0110 -3.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8211 -3.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7239 -0.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 8 1 0 0 0 0
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+ 18 4 1 1 0 0 0
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+ 22 38 1 0 0 0 0
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+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+38364109
+
+> <PUBCHEM_COMPOUND_CID>
+38364109
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+620
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO7/c1-9-13(18)23-8-10-4-6-17(22)7-5-11(12(10)17)24-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11-,12-,15+,16-,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LJYFZKKLKJAKAX-NAOKIEPVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+341.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.35632
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(C1(C)O)(C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 68 2 320 24 618 4 517 5 69 25 6
+
+$$$$
+44374956
+ CDK 0422161907
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
+ 7.1216 3.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3785 0.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 0.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.4221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1216 2.7401 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1216 1.7401 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.0678 1.4353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.0678 3.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6514 2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5827 2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -3.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1227 0.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6803 1.3391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6052 3.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8168 3.6117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1123 1.8253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1123 2.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4227 3.6155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6336 3.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9627 2.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8831 -0.1396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4755 0.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9851 0.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5745 -0.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9822 -0.8006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3936 -3.1258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -4.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 37 1 0 0 0 0
+ 19 21 2 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 5 1
+M END
+> <cdk:Title>
+44374956
+
+> <PUBCHEM_COMPOUND_CID>
+44374956
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+430
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAECAAADDzhmAYwCIMQBgCIAiDSCACCAAAgAAAoiAEIAIgKNDKAtRCGcAAmwAGYqAfYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-phenylacetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-phenylacetic acid [(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-phenylacetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-phenylethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-phenylacetic acid [(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H19NO4/c18-14-7-9-17(20)8-6-13(16(14)17)11-21-15(19)10-12-4-2-1-3-5-12/h1-6,14,16,18H,7-11H2/t14-,16?,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WVBPDSBXXQQJGX-ODIFPOPNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+289.131408
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H19NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+289.32636
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1C[N+]2(CC=C(C2C1O)COC(=O)CC3=CC=CC=C3)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1C[N+]2(CC=C(C2[C@@H]1O)COC(=O)CC3=CC=CC=C3)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+64.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+289.131408
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 1 316 17 816 18 817 19 818 20 819 21 87 2 520 21 86 22 3
+
+$$$$
+53462637
+ CDK 0422161907
+
+ 69 71 0 0 0 0 0 0 0 0999 V2000
+ 4.3958 -0.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1279 -2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.8600 0.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5298 1.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4852 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7351 0.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 -2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 2.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5836 -2.1643 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -1.8595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -0.8595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 2.0000 -1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2619 1.1405 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2619 -1.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0031 2.1064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 3.4642 -2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 33 62 1 0 0 0 0
+ 33 64 1 0 0 0 0
+ 33 65 1 0 0 0 0
+ 34 63 1 0 0 0 0
+ 34 66 1 0 0 0 0
+ 34 67 1 0 0 0 0
+M END
+> <cdk:Title>
+53462637
+
+> <PUBCHEM_COMPOUND_CID>
+53462637
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+874
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+11
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H35NO10/c1-6-21(5,29)23(31)17(25)18(26)33-13(4)22(30,12(2)3)19(27)32-11-14-7-9-24-10-8-15(16(14)24)34-20(23)28/h7,12-13,15-17,25,29-31H,6,8-11H2,1-5H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZMTPMWQLYFVWSP-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+485.226096
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H35NO10
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+485.5247
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)C)O)C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)C)O)C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+163
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+485.226096
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+7
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 16 313 14 326 32 319 3 321 4 323 7 324 8 3
+
+$$$$
+56776345
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6559 2.0160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6310 -1.6912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 4.2239 -0.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6755 -2.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0110 -3.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8211 -2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7239 -0.6686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 23 1 0 0 0 0
+ 18 35 1 0 0 0 0
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+ 20 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+M END
+> <cdk:Title>
+56776345
+
+> <PUBCHEM_COMPOUND_CID>
+56776345
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO6/c1-9-13(18)22-8-10-4-6-17-7-5-11(12(10)17)23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WOPYGCANEAIOEM-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+325.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+325.35692
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+325.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+18 23 315 3 316 4 38 12 39 10 3
+
+$$$$
+71358863
+ CDK 0422161907
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 5.6867 -0.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8389 -1.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 1.3743 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 0.3743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3760 0.0696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3760 1.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4309 -0.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 -0.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 1.9883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 2.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.4596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 2.2497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 1.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 0.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -1.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
+ 1 22 1 0 0 0 0
+ 2 12 1 0 0 0 0
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+ 3 12 2 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 9 11 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <cdk:Title>
+71358863
+
+> <PUBCHEM_COMPOUND_CID>
+71358863
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+249
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYACAMAAgCIAiDSCACAAAAgAAAACAEIAEgCFBoAgQAEUAAGwACYEYPaSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_NAME>
+(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C8H11NO3/c10-6-2-4-9-3-1-5(7(6)9)8(11)12/h1,6-7,10H,2-4H2,(H,11,12)/t6-,7+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WSZTWPVDCMDTLF-NKWVEPMBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-3
+
+> <PUBCHEM_EXACT_MASS>
+169.073893
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C8H11NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+169.17784
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1O)C(=O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@@H]2[C@H]1O)C(=O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+60.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+169.073893
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+12
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 65 13 6
+
+$$$$
+71440312
+ CDK 0422161907
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 9.4077 0.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2727 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1508 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.1508 1.4826 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.0970 1.1779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.0970 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6806 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6120 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8907 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6254 -1.1444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.6036 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8333 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4175 -0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0902 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1516 0.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7095 1.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6344 3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8460 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1415 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1415 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4519 3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6628 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9920 1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9124 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5047 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0144 0.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1619 -2.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4082 -1.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0240 -0.0373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2886 0.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8111 -0.2951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6753 -2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6294 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5050 -3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -0.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -0.9459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -1.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 33 1 0 0 0 0
+ 2 14 1 0 0 0 0
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+ 3 20 1 0 0 0 0
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+ 11 13 2 0 0 0 0
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+ 12 13 1 0 0 0 0
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+ 18 36 1 0 0 0 0
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+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+M END
+> <cdk:Title>
+71440312
+
+> <PUBCHEM_COMPOUND_CID>
+71440312
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+461
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQQGUAAGwACaIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetoxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-acetyloxy-2-methylbutanoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetyloxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetyloxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-acetoxy-2-methyl-butyric acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H23NO5/c1-4-15(3,21-10(2)17)14(19)20-9-11-5-7-16-8-6-12(18)13(11)16/h5,12-13,18H,4,6-9H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WZYYIFYCXJFFSX-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+297.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+297.34682
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)(C(=O)OCC1=CCN2C1C(CC2)O)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)(C(=O)OCC1=CCN2C1C(CC2)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+297.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 315 18 37 11 3
+
+$$$$
+72701752
+ CDK 0422161907
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 8.3972 3.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6540 -0.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0797 -2.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.8799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5190 -2.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3972 2.1139 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3972 1.1139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.3434 0.8092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.3434 2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9270 1.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9155 -1.9288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 10.3878 1.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3878 2.0287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6983 2.9894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9092 2.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5568 -0.1363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0792 -0.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2703 -0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5350 0.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 -0.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6693 -2.6828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6408 -3.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 10 2 1 6 0 0 0
+ 2 35 1 0 0 0 0
+ 3 16 1 0 0 0 0
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+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+72701752
+
+> <PUBCHEM_COMPOUND_CID>
+72701752
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+524
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPaQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3,4-trihydroxy-2,3-dimethyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3,4-trihydroxy-2,3-dimethylpentanoic acid [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3,4-trihydroxy-2,3-dimethylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dimethyl-2,3,4-tris(oxidanyl)pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3,4-trihydroxy-2,3-dimethyl-valeric acid [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO7/c1-9(17)14(2,20)15(3,21)13(19)23-8-10-4-6-16(22)7-5-11(18)12(10)16/h4,9,11-12,17-18,20-21H,5-8H2,1-3H3/t9?,11-,12+,14?,15?,16?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SQELQFHEBQYPIY-WURLTKQQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-2.4
+
+> <PUBCHEM_EXACT_MASS>
+331.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+331.3615
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+125
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+331.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 310 2 617 4 318 5 320 6 39 24 6
+
+$$$$
+72702799
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 -0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9074 2.1323 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.1323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 0.8233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 2.3601 -1.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 -3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1685 -1.8764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 -2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.3840 -2.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.4923 -0.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 50 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+72702799
+
+> <PUBCHEM_COMPOUND_CID>
+72702799
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-acetyloxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7S,8R)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15+,17-,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LQRKAEIDKZNCJO-BISWWHHVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+357.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+357.39878
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+357.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 58 2 317 4 621 7 69 26 5
+
+$$$$
+72702800
+ CDK 0422161907
+
+ 69 70 0 0 0 0 0 0 0 0999 V2000
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+ 23 28 1 0 0 0 0
+ 25 30 1 0 0 0 0
+ 25 31 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 32 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 30 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+ 31 63 1 0 0 0 0
+ 31 64 1 0 0 0 0
+ 32 66 1 0 0 0 0
+ 32 67 1 0 0 0 0
+ 32 68 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+72702800
+
+> <PUBCHEM_COMPOUND_CID>
+72702800
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+754
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(7S,8R)-7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-1-oxobutoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(7S,8R)-7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H37NO9/c1-12(2)21(28,14(5)24)19(26)31-11-16-7-9-23(30)10-8-17(18(16)23)32-20(27)22(29,13(3)4)15(6)25/h7,12-15,17-18,24-25,28-29H,8-11H2,1-6H3/t14?,15?,17-,18+,21?,22?,23?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JOXYCJBGFZZTJW-RQIHRTNVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+459.246832
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H37NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+459.53048
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(C)C)(C(C)O)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C(C(C)C)(C(C)O)O)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+152
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+459.246832
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 511 33 510 2 320 4 322 6 323 7 328 9 3
+
+$$$$
+73759932
+ CDK 0422161907
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.3606 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.3606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 1.0516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9406 2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 2.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 2.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5941 -0.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5467 -0.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6712 -0.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3614 -2.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6261 -3.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -2.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8818 -1.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
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+ 4 16 2 0 0 0 0
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+ 6 10 1 0 0 0 0
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+ 10 12 2 0 0 0 0
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+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
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+ 13 33 1 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 2 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+M END
+> <cdk:Title>
+73759932
+
+> <PUBCHEM_COMPOUND_CID>
+73759932
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+574
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAHEAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h5-7,15-16H,8-11H2,1-4H3/b12-5+,13-6+/t15-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HMXNAWUWVBSLJC-CSEAUEQQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.2
+
+> <PUBCHEM_EXACT_MASS>
+319.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+319.3954
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+319.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 66 24 5
+
+$$$$
+73893110
+ CDK 0422161907
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 6.7823 -0.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 1.9266 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5254 0.9266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4716 0.6219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4716 2.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0552 1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9865 1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5262 0.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0342 0.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 2.5405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 2.7982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 1.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 1.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8265 2.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0374 2.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3665 1.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2870 -0.9531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8793 -0.4198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3889 -0.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.0939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.3068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 14 29 1 0 0 0 0
+M END
+> <cdk:Title>
+73893110
+
+> <PUBCHEM_COMPOUND_CID>
+73893110
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+275
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAAIAAgCFAIAoQAGUAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C10H15NO3/c1-7(12)14-6-8-2-4-11-5-3-9(13)10(8)11/h2,9-10,13H,3-6H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AQQTZLFLCJSGRV-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+197.105193
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C10H15NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+197.231
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+197.105193
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+14
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 35 9 3
+
+$$$$
+73893120
+ CDK 0422161907
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 -0.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 -0.5378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8536 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+M END
+> <cdk:Title>
+73893120
+
+> <PUBCHEM_COMPOUND_CID>
+73893120
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+364
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAAIAAgCBAIAoQAHEAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid (7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid (7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H17NO4/c1-8(14)16-7-10-3-5-13-6-4-11(12(10)13)17-9(2)15/h3,11-12H,4-7H2,1-2H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WIDNPNFLUCYNMB-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+239.115758
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H17NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.26768
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.115758
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 36 10 3
+
+$$$$
+73893122
+ CDK 0422161907
+
+ 64 65 0 0 0 0 0 0 0 0999 V2000
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+ 27 64 1 0 0 0 0
+M END
+> <cdk:Title>
+73893122
+
+> <PUBCHEM_COMPOUND_CID>
+73893122
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+503
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+15
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBBIAoQAHEAAGwACYIAPYyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-heptanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl heptanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+heptanoic acid [7-(1-oxoheptoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-heptanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl heptanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-heptanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl heptanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+enanthic acid (7-enanthyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H37NO4/c1-3-5-7-9-11-20(24)26-17-18-13-15-23-16-14-19(22(18)23)27-21(25)12-10-8-6-4-2/h13,19,22H,3-12,14-17H2,1-2H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SORBXVKEWSKHDG-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+4.8
+
+> <PUBCHEM_EXACT_MASS>
+379.272259
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H37NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+379.53348
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCCCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCCCC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCCCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCCCC
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+379.272259
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 36 10 3
+
+$$$$
+73893125
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
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+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+M END
+> <cdk:Title>
+73893125
+
+> <PUBCHEM_COMPOUND_CID>
+73893125
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+547
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgSFBYAoQAGUAAH4ACcIAPaSBAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(2-hydroxy-3,4-dimethyl-5-oxo-tetrahydrofuran-2-yl)acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(2-hydroxy-3,4-dimethyl-5-oxo-2-oxolanyl)acetic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(2-hydroxy-3,4-dimethyl-5-oxooxolan-2-yl)acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(3,4-dimethyl-2-oxidanyl-5-oxidanylidene-oxolan-2-yl)ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-(2-hydroxy-5-keto-3,4-dimethyl-tetrahydrofuran-2-yl)acetic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO6/c1-9-10(2)16(21,23-15(9)20)7-13(19)22-8-11-3-5-17-6-4-12(18)14(11)17/h3,9-10,12,14,18,21H,4-8H2,1-2H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MEEDHZVTHHKQTR-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+325.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+325.35692
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(OC1=O)(CC(=O)OCC2=CCN3C2C(CC3)O)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(C(OC1=O)(CC(=O)OCC2=CCN3C2C(CC3)O)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+325.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 314 21 317 22 315 4 38 12 3
+
+$$$$
+78358487
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 4.2510 0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7910 0.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4384 -1.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2032 -2.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8527 -2.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5383 0.5252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6571 -1.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 2.9582 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0977 1.9806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2510 1.4917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5564 2.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0778 3.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0332 3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6415 2.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4043 -0.9524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0977 -0.9524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2510 -1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 0.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 -1.4413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.4043 0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1455 -1.9184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0977 0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7910 -0.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3709 -2.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1796 -2.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 1.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4444 1.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0829 2.8206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1052 1.9953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2921 3.7844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5252 3.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5699 3.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7913 3.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2615 2.4217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6347 -0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8525 -1.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6495 -1.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3338 0.6217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7323 -0.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9851 -2.5172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7177 0.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 0.6676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4777 0.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8630 -1.9049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0153 -2.7684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8788 -2.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0191 -1.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5807 -2.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3400 -2.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8021 -2.5677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6922 -3.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 48 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 52 1 0 0 0 0
+ 22 5 1 6 0 0 0
+ 5 53 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 19 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 23 1 1 0 0 0
+ 17 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+M END
+> <cdk:Title>
+78358487
+
+> <PUBCHEM_COMPOUND_CID>
+78358487
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+635
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FMWJEBGSMAOQNN-YLFNNMARSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+369.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+369.40948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)([C@@H](C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+369.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 517 23 516 3 520 4 622 5 69 27 5
+
+$$$$
+91735634
+ CDK 0422161907
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -2.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.1345 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.1345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9892 0.8255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4014 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9410 0.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 0.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 2.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 2.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 1.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -0.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.4426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3370 -2.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0715 -1.6116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5927 -0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -3.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 21 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+M END
+> <cdk:Title>
+91735634
+
+> <PUBCHEM_COMPOUND_CID>
+91735634
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+467
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAHEAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(acetoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [7-(acetyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(acetyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(acetyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [7-(acetoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H21NO4/c1-4-10(2)15(18)20-13-6-8-16-7-5-12(14(13)16)9-19-11(3)17/h4-5,13-14H,6-9H2,1-3H3/b10-4+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CDOCTOILMMGBHV-ONNFQVAWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+279.147058
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H21NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+279.33154
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC1CCN2C1C(=CC2)COC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+279.147058
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 36 10 3
+
+$$$$
+91746708
+ CDK 0422161907
+
+ 49 53 0 0 0 0 0 0 0 0999 V2000
+ 6.2764 -1.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3100 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6669 0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0688 0.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2245 -0.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4927 -1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0101 3.1869 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0171 -2.3240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4830 -1.1992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9830 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4069 -0.8165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2759 -3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3100 -1.6169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2242 -0.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8009 2.2151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.6669 1.7151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.0157 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4039 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9988 3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6672 -2.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9348 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5688 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5145 2.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9198 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9348 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9830 -2.6852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5819 -2.2256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9797 -1.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2219 -3.9076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8936 -3.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3759 2.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4439 1.3703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5076 -0.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3931 0.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5238 0.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7694 1.8813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9404 2.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5884 3.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8701 3.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1922 -1.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2686 -2.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1421 -2.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9598 1.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0033 2.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1396 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1469 0.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5454 0.8227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
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+ 24 25 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+M END
+> <cdk:Title>
+91746708
+
+> <PUBCHEM_COMPOUND_CID>
+91746708
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+722
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEiQAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO7/c1-10-18(26-10)8-17(9-24-17)16(2,22)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10-,12+,13+,16-,17-,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LTFQUYMOUGXPEW-MFWDCRFISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+365.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.37772
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C2(O1)CC3(CO3)C(C(=O)OCC4=CCN5C4C(CC5)OC2=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1[C@@]2(O1)C[C@]3(CO3)[C@@](C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+101
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 612 18 616 32 617 33 69 2 514 4 5
+
+$$$$
+91746994
+ CDK 0422161907
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 5.4644 -1.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9641 0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 1.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -2.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7570 -0.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2320 0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8073 4.3004 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5981 -1.4035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4641 -0.9035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5981 3.3286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 2.8286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3301 -0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7170 2.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4641 0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3117 3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7960 4.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2011 3.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2320 0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6980 0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9568 1.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -4.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1731 4.0647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1215 -0.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6673 5.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8815 2.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0630 1.9891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8078 3.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0536 -0.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5557 1.1608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1173 1.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3579 1.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2460 -4.4035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -5.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 48 1 0 0 0 0
+ 27 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+M END
+> <cdk:Title>
+91746994
+
+> <PUBCHEM_COMPOUND_CID>
+91746994
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+787
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQQHEAAH4ACaIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H25NO7/c1-4-13-9-20(11-26-12(2)22)19(3,28-20)18(24)25-10-14-5-7-21-8-6-15(16(14)21)27-17(13)23/h4-5,15-16H,6-11H2,1-3H3/b13-4-/t15-,16-,19?,20?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PSLAXCVGXXVNFJ-RTFRWTPVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+391.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+391.415
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)COC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC2(C(O2)(C(=O)OCC3=CCN4[C@@H]3[C@H](CC4)OC1=O)C)COC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+94.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+391.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 15 311 29 613 32 59 14 3
+
+$$$$
+91746995
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8660 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6003 0.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0682 -0.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8660 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7740 -0.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7137 -0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0269 -0.8058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3465 0.0393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5502 -0.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5016 -1.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2963 -0.7680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9257 0.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 17 19 1 0 0 0 0
+ 17 23 1 1 0 0 0
+ 17 40 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 41 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 25 2 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+M END
+> <cdk:Title>
+91746995
+
+> <PUBCHEM_COMPOUND_CID>
+91746995
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+728
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAHwACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO7/c1-4-13-9-15(11-26-12(2)22)20(3,25)19(24)27-10-14-5-7-21-8-6-16(17(14)21)28-18(13)23/h4-5,15-17,25H,6-11H2,1-3H3/b13-4-/t15-,16+,17+,20+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JAWLPMQZKYJXPI-CZALMGRGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+393.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+393.43088
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)COC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)COC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+393.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 517 23 518 3 69 29 5
+
+$$$$
+91746999
+ CDK 0422161907
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 5.2323 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 1.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7320 0.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -3.4985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3257 -0.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5752 3.7054 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3660 -1.9985 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2320 -1.4985 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3660 2.7336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.5000 -1.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 2.2336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5000 -2.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4849 2.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0981 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0796 2.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2320 2.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2320 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 3.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9691 2.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2320 1.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 0.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4659 -0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2791 -1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9410 3.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8894 -1.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2880 -2.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7639 2.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2880 -1.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8894 -2.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2702 1.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0313 1.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4081 -1.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6350 -0.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7881 -0.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5249 2.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5684 3.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1536 4.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4352 4.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5757 2.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6494 1.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8309 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9631 -3.8085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6264 0.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8407 -1.4912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7175 -1.4912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7175 -0.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
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+ 17 21 2 0 0 0 0
+ 17 22 1 0 0 0 0
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+ 19 39 1 0 0 0 0
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+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+91746999
+
+> <PUBCHEM_COMPOUND_CID>
+91746999
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+685
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQQHUAAH4ACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3+/t13-,14+,17?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NOQVBHHOUTTZGE-SZHVROECSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC2(C(O2)(C(=O)OCC3=CCN4[C@@H]3[C@@H](CC4)OC1=O)C)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 612 29 68 13 39 15 3
+
+$$$$
+91747008
+ CDK 0422161907
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 8.3785 0.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 0.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 -0.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1216 2.7140 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1216 1.7140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.0678 1.4092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.0678 3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6514 2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5827 2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 0.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.8640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.9130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1227 0.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6803 1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6052 3.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8168 3.5856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1123 1.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1123 2.6287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4227 3.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6336 3.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9627 2.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8831 -0.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4755 0.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9851 0.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.7351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9897 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -1.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -3.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -3.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -2.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.8314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -3.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -3.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3206 -0.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 31 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 42 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 20 1 6 0 0 0
+ 7 9 1 0 0 0 0
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+ 17 19 1 0 0 0 0
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+ 17 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+M END
+> <cdk:Title>
+91747008
+
+> <PUBCHEM_COMPOUND_CID>
+91747008
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+369
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQAGUAAGwACbIAPYQAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-hydroxy-3-methylpentanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-3-methyl-2-oxidanyl-pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-hydroxy-3-methyl-valeric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H23NO4/c1-3-9(2)13(17)14(18)19-8-10-4-6-15-7-5-11(16)12(10)15/h4,9,11-13,16-17H,3,5-8H2,1-2H3/t9-,11+,12+,13-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GHJLDQVAJMAZBR-SQNXGDPESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+269.162708
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H23NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+269.33672
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@H](C)[C@@H](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+269.162708
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 514 18 515 3 66 20 6
+
+$$$$
+91747009
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 3.8527 -2.9249 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2510 0.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7910 -0.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4384 -1.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5383 0.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2032 -2.7066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6571 -1.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 2.6588 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0977 1.6811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2510 1.1923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5564 2.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0778 2.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0332 2.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6415 2.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4043 -1.2519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4043 -0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2510 -1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1455 -2.2178 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9444 -1.7407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0977 -1.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7910 -1.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1796 -2.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3709 -2.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 0.8311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4444 0.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0829 2.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1052 1.6959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2921 3.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5252 3.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5699 3.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7913 3.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2615 2.1223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3338 0.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7323 -0.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8525 -2.2156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6495 -2.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9851 -2.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0191 -1.8777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5807 -2.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3400 -3.0755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8630 -2.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0153 -3.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8788 -2.9155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6347 0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5608 0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8021 -2.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 20 1 0 0 0 0
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+ 3 16 1 0 0 0 0
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+ 17 4 1 1 0 0 0
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+ 7 23 2 0 0 0 0
+ 8 9 1 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 16 37 1 0 0 0 0
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+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
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+ 21 23 1 0 0 0 0
+ 21 25 1 0 0 0 0
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+ 24 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+M END
+> <cdk:Title>
+91747009
+
+> <PUBCHEM_COMPOUND_CID>
+91747009
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+679
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgIACAAADH/hgEYCCAMABgCIAiDSCAKAAAAgAAAACAFIAwgDBBIBoQAHUAAGwACbMAPY7HzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H24ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,11,13-14,23-24H,1,5-9H2,2-3H3/t11?,13-,14-,17-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NAORWVQLZFUIRD-IHGKROMVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+385.129215
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H24ClNO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+385.83926
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C1(CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)O)Cl
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC([C@]1(CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)O)Cl
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+385.129215
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+20 1 310 28 517 4 521 6 69 27 5
+
+$$$$
+91747010
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 5.8955 0.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2974 0.1718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4092 -2.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3397 -0.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3890 -2.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3736 -1.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2387 3.1436 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0295 2.1718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8955 1.6718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.6325 2.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2274 3.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1635 1.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7431 2.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1484 1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5046 -0.6693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0046 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1635 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0046 -1.5353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6854 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3706 -0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3771 -2.3140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.2974 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9783 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7726 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7377 -3.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6045 2.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6725 1.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9980 1.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1690 2.6497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8170 3.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0987 3.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1884 1.8393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2319 2.6521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3682 0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5316 -0.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8969 -2.1459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5872 -1.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3755 0.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7741 0.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1235 0.1663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1535 -1.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5399 -0.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5398 -1.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4166 -1.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3902 0.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8266 1.5181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1549 0.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0256 -2.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1594 -3.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9612 -3.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3160 -3.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 18 3 1 1 0 0 0
+ 3 48 1 0 0 0 0
+ 4 20 2 0 0 0 0
+ 21 5 1 1 0 0 0
+ 5 52 1 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 19 1 6 0 0 0
+ 15 20 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+M END
+> <cdk:Title>
+91747010
+
+> <PUBCHEM_COMPOUND_CID>
+91747010
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+588
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPa7lxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-10(2)13-8-18(23,11(3)20)17(22)24-9-12-4-6-19-7-5-14(15(12)19)25-16(13)21/h4,10-11,13-15,20,23H,5-9H2,1-3H3/t11-,13-,14-,15-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QFUAXLZCUKBODH-GQBZBPDPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1CC(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@]1(C[C@@H](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 19 618 3 521 5 58 26 69 27 6
+
+$$$$
+91747011
+ CDK 0422161907
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.9408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.2214 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.2214 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2435 0.9124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 1.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.1976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1953 0.6014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.8154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.1363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.8404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.7214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.1212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2537 -1.0687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8607 -0.8159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6225 -0.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -2.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.5482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1248 -2.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 32 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 39 1 0 0 0 0
+ 4 14 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 31 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+M END
+> <cdk:Title>
+91747011
+
+> <PUBCHEM_COMPOUND_CID>
+91747011
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+353
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAgQAHUAAGwACbEAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-3-methylbutanoic acid [(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-3-methyl-butyric acid [(1R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO4/c1-8(2)12(16)13(17)18-10-4-6-14-5-3-9(7-15)11(10)14/h3,8,10-12,15-16H,4-7H2,1-2H3/t10-,11?,12-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YVFZQQHFBKSOTJ-IGBJHFKCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+255.147058
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+255.31014
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(=O)OC1CCN2C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@H](C(=O)O[C@@H]1CCN2C1C(=CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+255.147058
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 615 3 66 10 3
+
+$$$$
+91747348
+ CDK 0422161907
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 0.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -1.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.2422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.9670 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.9670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 1.6580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3685 2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 3.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 3.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -0.6512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.2257 -1.6297 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.4104 -0.8574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 -2.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 -1.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 -0.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7638 -3.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 1.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3439 1.5610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.8424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.8387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 0.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0978 -2.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9964 -1.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5452 -2.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2976 -1.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 -1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 -2.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 -2.5297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5397 -0.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4923 0.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6168 0.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2274 0.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1571 -3.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6359 -3.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3704 -3.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3278 -1.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.2604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.0417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -0.6436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
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+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+91747348
+
+> <PUBCHEM_COMPOUND_CID>
+91747348
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+548
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPYQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylpentanoic acid [(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-valeric acid [(7S,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-5-11(2)18(23,12(3)20)17(22)24-10-14-6-8-19-9-7-15(16(14)19)25-13(4)21/h6,11-12,15-16,20,23H,5,7-10H2,1-4H3/t11?,12-,15+,16-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NRKGCBYQDMTQRF-DLFJVTDKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)[C@@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 517 21 316 3 518 4 58 26 5
+
+$$$$
+91747349
+ CDK 0422161907
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.5020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7426 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0747 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.7546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8460 -0.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5932 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6133 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6607 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5362 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3277 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8489 -1.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 2 0 0 0 0
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+ 10 12 2 0 0 0 0
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+ 18 20 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+M END
+> <cdk:Title>
+91747349
+
+> <PUBCHEM_COMPOUND_CID>
+91747349
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+463
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAAIAEgCBAIAoQAHEAAGwACYIQPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-2-butenoic acid [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-2-enoic acid [(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H21NO4/c1-10(2)8-14(18)19-9-12-4-6-16-7-5-13(15(12)16)20-11(3)17/h4,8,13,15H,5-7,9H2,1-3H3/t13-,15-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WGEMRYCTYCCJMA-UKRRQHHQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+279.147058
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H21NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+279.33154
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+279.147058
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 66 21 5
+
+$$$$
+91747351
+ CDK 0422161907
+
+ 57 58 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 1.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 1.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 0.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3889 -0.5641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5364 -2.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -0.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8901 -2.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 3.4665 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 2.4665 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 2.1575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 3.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 3.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -0.1517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4104 -0.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2257 -1.1302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4534 0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7212 -1.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6166 0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8685 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1792 -3.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9082 1.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3439 2.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 3.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 4.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 4.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 4.0805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 4.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 1.1239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 0.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8448 -1.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2233 0.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1318 -1.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9138 -1.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3105 -1.1158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7445 1.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0100 0.7485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 -0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 -1.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 -2.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1767 1.2409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8030 -0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 0.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -0.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -0.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5898 -3.9682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3718 -4.3649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 1 1 6 0 0 0
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+ 10 14 1 0 0 0 0
+ 10 29 1 0 0 0 0
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+ 16 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
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+ 20 25 1 0 0 0 0
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+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 41 1 0 0 0 0
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+ 24 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+91747351
+
+> <PUBCHEM_COMPOUND_CID>
+91747351
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+673
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoic acid [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butyric acid [(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO8/c1-11(27-12(2)21)19(25,18(4,5)24)17(23)26-10-14-6-8-20-9-7-15(16(14)20)28-13(3)22/h6,11,15-16,24-25H,7-10H2,1-5H3/t11-,15+,16?,19-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KULWDUGOUHVLGZ-XJJQSAMRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+399.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+399.43546
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)(C(C)(C)O)O)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+399.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 610 14 318 3 520 5 5
+
+$$$$
+91747352
+ CDK 0422161907
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 0.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3674 -1.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.8113 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.8113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 1.5023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 3.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -0.8069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.2257 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 -1.0131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 -2.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 -2.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6996 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0102 -3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9082 1.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 1.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.3113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0978 -2.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9964 -1.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5559 -2.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4315 -2.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 -1.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 -2.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 -2.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3840 -1.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5397 -0.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4923 0.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6168 0.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2274 0.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -0.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4209 -3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2029 -3.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5996 -2.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 50 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 26 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 9 1 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+M END
+> <cdk:Title>
+91747352
+
+> <PUBCHEM_COMPOUND_CID>
+91747352
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+630
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-[(1S)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO7/c1-11(2)19(24,12(3)26-13(4)21)18(23)25-10-15-6-8-20-9-7-16(17(15)20)27-14(5)22/h6,11-12,16-17,24H,7-10H2,1-5H3/t12-,16+,17?,19?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JBYCUUBCNYWXMY-JPUJQRBSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+383.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+383.43606
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H](C(C(C)C)(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+383.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 319 4 69 13 3
+
+$$$$
+91747355
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 8.6759 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 0.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 0.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -1.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -1.1905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.9717 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.9717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 1.6670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.3652 3.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 2.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 3.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 2.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 0.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -0.6553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1015 -1.6334 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9155 -0.8632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8718 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3584 -2.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -1.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5663 -3.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 1.1217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 1.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 3.5856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.8433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.8864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.8471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 3.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 2.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 0.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 0.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5623 -1.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 0.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0298 -1.7768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7835 -2.5348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -2.5321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -1.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 0.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 0.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 0.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9598 -3.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6952 -3.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1728 -3.1518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 35 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 45 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 49 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 23 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+M END
+> <cdk:Title>
+91747355
+
+> <PUBCHEM_COMPOUND_CID>
+91747355
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+452
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPYQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylpentanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-valeric acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO5/c1-4-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17-8-6-13(19)14(12)17/h5,10-11,13-14,18-19,21H,4,6-9H2,1-3H3/t10?,11-,13+,14-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JEACDFMOGUTDGW-BUXFTSEHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+313.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.38928
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)[C@@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 616 20 315 3 617 4 67 23 6
+
+$$$$
+91747358
+ CDK 0422161907
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 1.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6710 0.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.3752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0029 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.7811 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.7811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 1.4721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 3.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+M END
+> <cdk:Title>
+91747358
+
+> <PUBCHEM_COMPOUND_CID>
+91747358
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+615
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8S)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(hydroxymethyl)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-(hydroxymethyl)butanoic acid [(7R,8S)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8S)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(hydroxymethyl)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8S)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-methylol-butyric acid [(7R,8S)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO7/c1-4-11(2)16(22)26-14-6-8-19-7-5-13(15(14)19)9-25-17(23)18(24,10-20)12(3)21/h4-5,12,14-15,20-21,24H,6-10H2,1-3H3/b11-4+/t12?,14-,15+,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IMZYUCHNYPUYBN-CXXJSYHXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+369.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+369.40948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(CO)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)C(CO)(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+369.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 618 4 320 6 39 27 6
+
+$$$$
+91747359
+ CDK 0422161907
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
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+ 26 53 1 0 0 0 0
+M END
+> <cdk:Title>
+91747359
+
+> <PUBCHEM_COMPOUND_CID>
+91747359
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+615
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(hydroxymethyl)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-(hydroxymethyl)butanoic acid [(7R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(hydroxymethyl)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-methylol-butyric acid [(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO7/c1-4-11(2)16(22)26-14-6-8-19-7-5-13(15(14)19)9-25-17(23)18(24,10-20)12(3)21/h4-5,12,14-15,20-21,24H,6-10H2,1-3H3/b11-4-/t12?,14-,15?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IMZYUCHNYPUYBN-FCIKVUCCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+369.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+369.40948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(CO)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(CO)(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+369.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 618 4 320 6 39 13 3
+
+$$$$
+91747605
+ CDK 0422161907
+
+ 84 85 0 0 0 0 0 0 0 0999 V2000
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+ 35 83 1 0 0 0 0
+ 35 84 1 0 0 0 0
+M END
+> <cdk:Title>
+91747605
+
+> <PUBCHEM_COMPOUND_CID>
+91747605
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+786
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+14
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAGEAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-3-(3-methylbutanoyloxy)-2-trimethylsilyloxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-3-methyl-2-[(1S)-1-(3-methyl-1-oxobutoxy)ethyl]-2-trimethylsilyloxybutanoic acid [(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-(3-methylbutanoyloxy)ethyl]-2-trimethylsilyloxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-(3-methylbutanoyloxy)ethyl]-2-trimethylsilyloxy-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-isopropyl-3-isovaleryloxy-2-trimethylsilyloxy-butyric acid [(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H49NO6Si2/c1-18(2)16-23(28)31-20(5)26(19(3)4,33-35(9,10)11)25(29)30-17-21-12-14-27-15-13-22(24(21)27)32-34(6,7)8/h12,18-20,22,24H,13-17H2,1-11H3/t20-,22-,24+,26-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SXBAWEVBZGPMEF-XDDOSOJWSA-N
+
+> <PUBCHEM_EXACT_MASS>
+527.309841
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H49NO6Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+527.84136
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)CC(=O)OC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+527.309841
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 36 511 3 518 5 523 6 6
+
+$$$$
+91747606
+ CDK 0422161907
+
+ 82 83 0 0 0 0 0 0 0 0999 V2000
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+ 35 82 1 0 0 0 0
+M END
+> <cdk:Title>
+91747606
+
+> <PUBCHEM_COMPOUND_CID>
+91747606
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+842
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAGEAAH4ACaIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-3-methyl-2-[(1S)-1-[(E)-2-methyl-1-oxobut-2-enoxy]ethyl]-2-trimethylsilyloxybutanoic acid [(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxy-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butyric acid [(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H47NO6Si2/c1-12-19(4)24(28)31-20(5)26(18(2)3,33-35(9,10)11)25(29)30-17-21-13-15-27-16-14-22(23(21)27)32-34(6,7)8/h12-13,18,20,22-23H,14-17H2,1-11H3/b19-12+/t20-,22-,23+,26-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TXFNCHBEQLHJRR-CKCZROTCSA-N
+
+> <PUBCHEM_EXACT_MASS>
+525.294191
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H47NO6Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+525.82548
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+525.294191
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 36 511 3 518 5 524 6 6
+
+$$$$
+91747608
+ CDK 0422161907
+
+ 75 76 0 0 0 0 0 0 0 0999 V2000
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+ 32 75 1 0 0 0 0
+M END
+> <cdk:Title>
+91747608
+
+> <PUBCHEM_COMPOUND_CID>
+91747608
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+727
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHEAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(7S,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H43NO6Si2/c1-16(2)23(30-32(8,9)10,17(3)29-31(5,6)7)22(26)27-15-19-11-13-24-14-12-20(21(19)24)28-18(4)25/h11,16-17,20-21H,12-15H2,1-10H3/t17-,20-,21+,23-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UHYXQSGPEXMCCX-JDLLUZBXSA-N
+
+> <PUBCHEM_EXACT_MASS>
+485.262891
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H43NO6Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+485.76162
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+485.262891
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 33 511 3 517 5 520 6 6
+
+$$$$
+91747609
+ CDK 0422161907
+
+ 82 83 0 0 0 0 0 0 0 0999 V2000
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+ 35 82 1 0 0 0 0
+M END
+> <cdk:Title>
+91747609
+
+> <PUBCHEM_COMPOUND_CID>
+91747609
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+842
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHEAAH4ACaIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H47NO6Si2/c1-12-19(4)24(28)31-22-14-16-27-15-13-21(23(22)27)17-30-25(29)26(18(2)3,33-35(9,10)11)20(5)32-34(6,7)8/h12-13,18,20,22-23H,14-17H2,1-11H3/b19-12-/t20-,22-,23+,26-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UXBJGYOBHYRFLG-JDGAFWAESA-N
+
+> <PUBCHEM_EXACT_MASS>
+525.294191
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H47NO6Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+525.82548
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+525.294191
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 36 511 3 518 5 520 6 6
+
+$$$$
+91747611
+ CDK 0422161907
+
+ 82 83 0 0 0 0 0 0 0 0999 V2000
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+ 35 82 1 0 0 0 0
+M END
+> <cdk:Title>
+91747611
+
+> <PUBCHEM_COMPOUND_CID>
+91747611
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+842
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHEAAH4ACaIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(7S,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H47NO6Si2/c1-12-19(4)24(28)31-22-14-16-27-15-13-21(23(22)27)17-30-25(29)26(18(2)3,33-35(9,10)11)20(5)32-34(6,7)8/h12-13,18,20,22-23H,14-17H2,1-11H3/b19-12+/t20-,22-,23+,26-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UXBJGYOBHYRFLG-CKCZROTCSA-N
+
+> <PUBCHEM_EXACT_MASS>
+525.294191
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H47NO6Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+525.82548
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+525.294191
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 36 511 3 518 5 520 6 6
+
+$$$$
+91748008
+ CDK 0422161907
+
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+M END
+> <cdk:Title>
+91748008
+
+> <PUBCHEM_COMPOUND_CID>
+91748008
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+636
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAGUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3S)-2-hydroxy-2-isopropyl-3-(3-methylbut-2-enoyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-3-methyl-2-[(1S)-1-(3-methyl-1-oxobut-2-enoxy)ethyl]butanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-3-methyl-2-[(1S)-1-(3-methylbut-2-enoyloxy)ethyl]butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-[(1S)-1-(3-methylbut-2-enoyloxy)ethyl]-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3S)-2-hydroxy-2-isopropyl-3-(3-methylbut-2-enoyloxy)butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO6/c1-12(2)10-17(23)27-14(5)20(25,13(3)4)19(24)26-11-15-6-8-21-9-7-16(22)18(15)21/h6,10,13-14,16,18,22,25H,7-9,11H2,1-5H3/t14-,16+,18+,20+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PMVFQLSWVIQZGK-JYJIFUJCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+381.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.46324
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C=C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C=C(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 516 3 618 4 58 28 6
+
+$$$$
+91748009
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 5.7441 0.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.8824 -1.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0968 0.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -2.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0041 2.5333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.0041 1.5333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0531 1.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4653 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0531 2.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9504 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9504 2.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5340 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2610 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5287 -1.0849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.3225 -2.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5502 -0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5072 -1.2912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.7659 0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0668 -2.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12.4245 -2.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -2.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -2.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3948 0.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3489 -0.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
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+ 27 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+M END
+> <cdk:Title>
+91748009
+
+> <PUBCHEM_COMPOUND_CID>
+91748009
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+657
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(E)-4-hydroxy-3-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-4-hydroxy-3-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-3-methyl-4-oxidanyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-12(2)20(26,14(4)23)19(25)27-11-15-5-7-21-8-6-16(18(15)21)28-17(24)9-13(3)10-22/h5,9,12,14,16,18,22-23,26H,6-8,10-11H2,1-4H3/b13-9+/t14-,16+,18+,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UKPSUWZPUAENNH-IOOTXOJLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C(\C)/CO)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 620 4 69 29 5
+
+$$$$
+91748011
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.7540 -2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.5276 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.5276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 1.2186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 9.4648 -1.0906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.7755 -2.0411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5162 -1.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M END
+> <cdk:Title>
+91748011
+
+> <PUBCHEM_COMPOUND_CID>
+91748011
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+555
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(1S,8R)-7-[(2,3-dihydroxy-1-oxobutoxy)methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8R)-7-[2,3-bis(oxidanyl)butanoyloxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(1S,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H25NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h4-5,11,13-15,19-20H,6-9H2,1-3H3/b10-4+/t11?,13-,14+,15?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RXOCMPDBRBLXGB-OFLNPPCMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+339.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+339.3835
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+339.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 519 5 320 6 38 25 5
+
+$$$$
+91748012
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.2330 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.2330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 0.9239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4014 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3930 -1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4149 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.5941 -1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5467 -0.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6712 -0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6261 -3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -2.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8818 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M END
+> <cdk:Title>
+91748012
+
+> <PUBCHEM_COMPOUND_CID>
+91748012
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+523
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methylbutanoic acid [(7S,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbutyric acid [(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h6-7,12,15-16H,5,8-11H2,1-4H3/b13-6+/t12?,15-,16+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HCWYTYBGRVJHCP-IAYSQSOGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+321.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+321.41128
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+321.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 516 19 36 24 5
+
+$$$$
+91749686
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.1326 -0.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0861 -2.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.6690 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.6690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9892 1.3600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 2.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.8249 -2.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9410 1.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2414 3.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.2722 -0.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9186 -2.1784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3153 -1.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5334 -0.9997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6323 -1.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2356 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0176 -2.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -1.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -1.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.0783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7393 -0.3327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6928 -2.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+M END
+> <cdk:Title>
+91749686
+
+> <PUBCHEM_COMPOUND_CID>
+91749686
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+594
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-3-methylbutanoic acid [(7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-3-methyl-butyric acid [(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-5-11(2)16(21)25-13-7-9-19-8-6-12(14(13)19)10-24-17(22)15(20)18(3,4)23/h5-6,13-15,20,23H,7-10H2,1-4H3/b11-5+/t13-,14?,15?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OSBDGPXHJXTOQT-FCLIWKQRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 618 4 38 12 3
+
+$$$$
+91749687
+ CDK 0422161907
+
+ 61 63 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 1.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 1.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4255 2.9812 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 4.4056 4.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3609 4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 3.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2721 -0.4406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 59 1 0 0 0 0
+ 30 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+M END
+> <cdk:Title>
+91749687
+
+> <PUBCHEM_COMPOUND_CID>
+91749687
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+826
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H31NO6/c1-6-14(3)20(25)30-23(5)15(4)12-16(7-2)21(26)29-18-9-11-24-10-8-17(19(18)24)13-28-22(23)27/h6-8,15,18-19H,9-13H2,1-5H3/b14-6-,16-7-/t15-,18-,19?,23-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MGQIZYQQEVSTTF-RUQDDOQKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.9
+
+> <PUBCHEM_EXACT_MASS>
+417.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+417.49534
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C(=CC)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@@H]([C@](C(=O)OCC2=CCN3C2[C@H](CC3)OC1=O)(C)OC(=O)/C(=C\C)/C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+417.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 617 3 58 12 39 32 6
+
+$$$$
+91749688
+ CDK 0422161907
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
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+ 19 44 1 0 0 0 0
+M END
+> <cdk:Title>
+91749688
+
+> <PUBCHEM_COMPOUND_CID>
+91749688
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+340
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBIAoQAGUAAGwACYIAPYyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl heptanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+heptanoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl heptanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl heptanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+enanthic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO3/c1-2-3-4-5-6-14(18)19-11-12-7-9-16-10-8-13(17)15(12)16/h7,13,15,17H,2-6,8-11H2,1H3/t13-,15?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HUVCHNUWYBYZJU-AFYYWNPRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.7
+
+> <PUBCHEM_EXACT_MASS>
+267.183444
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+267.3639
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCCCCCC(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCCCCCC(=O)OCC1=CCN2C1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+267.183444
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 9 3
+
+$$$$
+91749690
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+ 2.1289 -2.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4557 -3.4047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 1 1 1 0 0 0
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+ 16 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+91749690
+
+> <PUBCHEM_COMPOUND_CID>
+91749690
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+362
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBIAoQAGUAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-3-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-3-butenoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-3-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-3-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-3-enoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h3,11,13,15H,1,4-8H2,2H3/t11-,13?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JWKCRKAONRDKRV-JTDNENJMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=C)CC(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=C)CC(=O)OCC1=CCN2C1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 9 3
+
+$$$$
+91749691
+ CDK 0422161907
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 0.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5594 3.3862 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 2.4085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 1.9197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.0181 2.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 3.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 3.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
+> <cdk:Title>
+91749691
+
+> <PUBCHEM_COMPOUND_CID>
+91749691
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+713
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO6/c1-11-12(2)18(23)26-16-7-9-21-8-6-15(17(16)21)10-25-19(24)20(5,13(11)3)27-14(4)22/h6,11,13,16-17H,2,7-10H2,1,3-5H3/t11-,13-,16+,17?,20+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NYUTVFRDPMUSRA-QWSKWZNESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+377.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+377.43148
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1[C@H]([C@](C(=O)OCC2=CCN3C2[C@H](CC3)OC(=O)C1=C)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+377.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 518 24 617 3 58 12 39 29 6
+
+$$$$
+91749692
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6559 2.0160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 3.5294 -0.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+91749692
+
+> <PUBCHEM_COMPOUND_CID>
+91749692
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+614
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADnzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H25NO6/c1-15(2)13(19)24-11-6-8-18-7-5-10(12(11)18)9-23-14(20)16(3,21)17(15,4)22/h5,11-12,21-22H,6-9H2,1-4H3/t11-,12?,16+,17-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NQHCYMOPENHUTC-VDXHGNKCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+339.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+339.3835
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1(C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@]1(C(=O)OCC2=CCN3C2[C@H](CC3)OC(=O)C([C@]1(C)O)(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+339.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 3 616 4 68 13 39 26 5
+
+$$$$
+91751310
+ CDK 0422161907
+
+ 63 64 0 0 0 0 0 0 0 0999 V2000
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+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+M END
+> <cdk:Title>
+91751310
+
+> <PUBCHEM_COMPOUND_CID>
+91751310
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+738
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO7/c1-13(2)11-19(25)30-18-8-10-23-9-7-17(20(18)23)12-28-21(26)22(27,14(3)4)15(5)29-16(6)24/h7,11,14-15,18,20,27H,8-10,12H2,1-6H3/t15-,18+,20+,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DJSXKISBHKHRKA-NZIIXAFUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.2
+
+> <PUBCHEM_EXACT_MASS>
+423.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+423.49992
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+423.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 620 4 69 31 5
+
+$$$$
+91751311
+ CDK 0422161907
+
+ 63 64 0 0 0 0 0 0 0 0999 V2000
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+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+M END
+> <cdk:Title>
+91751311
+
+> <PUBCHEM_COMPOUND_CID>
+91751311
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+742
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO7/c1-7-14(4)20(25)30-18-9-11-23-10-8-17(19(18)23)12-28-21(26)22(27,13(2)3)15(5)29-16(6)24/h7-8,13,15,18-19,27H,9-12H2,1-6H3/b14-7+/t15-,18+,19+,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FWKKICJCFDXUHR-PSNPPMOJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+423.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+423.49992
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC(=O)C)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+423.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 620 4 69 31 5
+
+$$$$
+91751312
+ CDK 0422161907
+
+ 58 60 0 0 0 0 0 0 0 0999 V2000
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+ 26 55 1 0 0 0 0
+ 27 29 2 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+M END
+> <cdk:Title>
+91751312
+
+> <PUBCHEM_COMPOUND_CID>
+91751312
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+641
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAKCAAAkAAAIiAFICMgLNjaAtRiGcQAn4AGbqYfYyCCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,2R)-2-hydroxy-2-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxycarbonyl]-1,3-dimethyl-butyl] benzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+benzoic acid [(2S,3R)-3-hydroxy-3-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy-oxomethyl]-4-methylpentan-2-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(2S,3R)-3-hydroxy-3-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxycarbonyl]-4-methylpentan-2-yl] benzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(2S,3R)-4-methyl-3-oxidanyl-3-[[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxycarbonyl]pentan-2-yl] benzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+benzoic acid [(1S,2R)-2-hydroxy-2-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxycarbonyl]-1,3-dimethyl-butyl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H29NO6/c1-14(2)22(27,15(3)29-20(25)16-7-5-4-6-8-16)21(26)28-13-17-9-11-23-12-10-18(24)19(17)23/h4-9,14-15,18-19,24,27H,10-13H2,1-3H3/t15-,18+,19+,22+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QRFQYTMJHJMQOP-DJZBOODTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+403.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+403.46876
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C1=CC=CC=C1)(C(=O)OCC2=CCN3C2C(CC3)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+403.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 524 25 824 26 825 27 826 28 827 29 828 29 816 3 618 4 58 30 6
+
+$$$$
+91751313
+ CDK 0422161907
+
+ 62 64 0 0 0 0 0 0 0 0999 V2000
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+ 31 62 1 0 0 0 0
+M END
+> <cdk:Title>
+91751313
+
+> <PUBCHEM_COMPOUND_CID>
+91751313
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+711
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAKCAAAgAAAIiAFIAMgLNDaAsRCGcAAn4ACbqYfQwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-isopropyl-3-[(Z)-3-phenylprop-2-enoyl]oxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-3-methyl-2-[(1R)-1-[(Z)-1-oxo-3-phenylprop-2-enoxy]ethyl]butanoic acid [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1R)-1-[(Z)-3-phenylprop-2-enoyl]oxyethyl]butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8S)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-[(Z)-3-phenylprop-2-enoyl]oxyethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2-hydroxy-2-isopropyl-3-[(Z)-3-phenylacryloyl]oxy-butyric acid [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H31NO6/c1-16(2)24(29,17(3)31-21(27)10-9-18-7-5-4-6-8-18)23(28)30-15-19-11-13-25-14-12-20(26)22(19)25/h4-11,16-17,20,22,26,29H,12-15H2,1-3H3/b10-9-/t17-,20+,22+,24+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PJJDXGUZICJPQG-FBKDFAGOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.2
+
+> <PUBCHEM_EXACT_MASS>
+429.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+429.50604
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C=CC1=CC=CC=C1)(C(=O)OCC2=CCN3C2C(CC3)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@@H]1[C@H](CC2)O)O)OC(=O)/C=C\C3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+429.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 626 27 826 28 827 29 828 30 829 31 816 3 530 31 819 4 68 32 5
+
+$$$$
+91751314
+ CDK 0422161907
+
+ 64 66 0 0 0 0 0 0 0 0999 V2000
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+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 20 48 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 21 50 1 0 0 0 0
+ 21 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 22 54 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 56 1 0 0 0 0
+ 24 57 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 58 1 0 0 0 0
+ 25 59 1 0 0 0 0
+ 26 27 2 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 27 60 1 0 0 0 0
+ 28 30 2 0 0 0 0
+ 28 61 1 0 0 0 0
+ 29 31 2 0 0 0 0
+ 29 62 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 30 63 1 0 0 0 0
+ 31 64 1 0 0 0 0
+M END
+> <cdk:Title>
+91751314
+
+> <PUBCHEM_COMPOUND_CID>
+91751314
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+671
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAKCAAAgAAAIiAFIAIgLNDaAsRCGcAAn4ACbqAfYyKCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3S)-2-hydroxy-2-isopropyl-3-(3-phenylpropanoyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-3-methyl-2-[(1S)-1-(1-oxo-3-phenylpropoxy)ethyl]butanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-3-methyl-2-[(1S)-1-(3-phenylpropanoyloxy)ethyl]butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1S)-1-(3-phenylpropanoyloxy)ethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-[(1S)-1-hydrocinnamoyloxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H33NO6/c1-16(2)24(29,17(3)31-21(27)10-9-18-7-5-4-6-8-18)23(28)30-15-19-11-13-25-14-12-20(26)22(19)25/h4-8,11,16-17,20,22,26,29H,9-10,12-15H2,1-3H3/t17-,20+,22+,24+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FYDBMEDXSGLGIR-RAHFMFPQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+431.230788
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H33NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+431.52192
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)CCC1=CC=CC=C1)(C(=O)OCC2=CCN3C2C(CC3)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)CCC3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+431.230788
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 526 27 826 28 827 29 828 30 829 31 816 3 630 31 818 4 58 32 6
+
+$$$$
+91751316
+ CDK 0422161907
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 4.2653 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7608 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2562 -0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3391 -2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4036 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5254 1.4778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5743 1.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9865 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0552 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7823 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0499 -1.1404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.8437 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0714 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0284 -1.3467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.2872 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5880 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8932 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6963 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5265 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0127 0.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8265 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0374 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6752 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1684 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7617 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7159 -2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6144 -1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7006 -1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3039 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0858 -3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1740 -3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0495 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0021 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -1.5609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -1.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1578 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1104 -0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2348 -0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8455 0.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9458 -2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.2781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -1.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 20 1 0 0 0 0
+ 2 15 1 0 0 0 0
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+ 16 3 1 6 0 0 0
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+ 21 44 1 0 0 0 0
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+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
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+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+91751316
+
+> <PUBCHEM_COMPOUND_CID>
+91751316
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+546
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-propanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-(1-oxopropoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-propanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-propanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-propionyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-5-15(21)25-14-7-9-19-8-6-13(16(14)19)10-24-17(22)18(23,11(2)3)12(4)20/h6,11-12,14,16,20,23H,5,7-10H2,1-4H3/t12-,14+,16+,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IZSHTSKFQLDPDL-VYOUMLOHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 616 3 619 4 68 26 5
+
+$$$$
+91751437
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 8.0694 0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.5061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 1.2013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.7588 2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8136 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3213 0.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6537 2.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6761 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8723 -0.6601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1865 -3.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1080 -2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
+ 1 29 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 18 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+91751437
+
+> <PUBCHEM_COMPOUND_CID>
+91751437
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+369
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAAIAEgCFAIAoQAGUAAGwACYIQPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-2-butenoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-2-enoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h3,7,11,13,15H,4-6,8H2,1-2H3/t11-,13+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ILQKJOOWZFSMTN-WCQYABFASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=CC(=O)OCC1=CCN2C1C(CC2)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=CC(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 65 18 6
+
+$$$$
+91752775
+ CDK 0422161907
+
+ 47 50 0 0 0 0 0 0 0 0999 V2000
+ 5.2323 -3.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 0.5788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7320 -0.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5752 3.0506 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3660 -2.6532 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2320 -2.1532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3660 2.0788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5000 1.5788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 21 43 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+91752775
+
+> <PUBCHEM_COMPOUND_CID>
+91752775
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+668
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQQHEAAH4ACaIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-11-9-17(2)18(3,24-17)16(21)22-10-12-5-7-19-8-6-13(14(12)19)23-15(11)20/h4-5,13-14H,6-10H2,1-3H3/b11-4-/t13-,14-,17?,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XYLHTQLSMWVEML-NRQJODIHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+68.4
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 67 14 38 16 59 25 5
+
+$$$$
+91752874
+ CDK 0422161907
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 6.7552 0.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2601 -0.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4983 2.3640 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5388 -1.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4983 1.3640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4445 1.0593 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 7.0281 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5472 2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9594 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2382 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9511 -1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9511 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4991 0.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 2 0 0 0 0
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+ 15 16 2 0 0 0 0
+ 15 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+M END
+> <cdk:Title>
+91752874
+
+> <PUBCHEM_COMPOUND_CID>
+91752874
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+293
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceBzMAAAAAAAAAAAAAAAAAAAAWLEAAAAAAAAAAAQAAABgAAAHgAQCAAADDzhkgY8hJPJlgCgAjBnRACCiCAxIiAI2aA+bJkONsJEoYsOWCjG0BHYYAPwQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+7-(1H-pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+7-(1H-pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+7-(1H-pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+7-(1H-pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+7-(1H-pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H16N2O2/c15-10-4-7-14-6-3-9(12(10)14)8-16-11-2-1-5-13-11/h1-3,5,10,12-13,15H,4,6-8H2
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WFNLVEYQLWMQRZ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+220.121178
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H16N2O2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+220.26764
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1O)COC3=CC=CN3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C(C2C1O)COC3=CC=CN3
+
+> <PUBCHEM_CACTVS_TPSA>
+48.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+220.121178
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+16
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 313 14 814 16 815 16 84 13 84 15 85 9 3
+
+$$$$
+91752876
+ CDK 0422161907
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 4.2382 0.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7337 0.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5909 0.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4983 2.6589 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9511 -2.3782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4983 1.6589 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5472 1.3498 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9594 2.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2601 0.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.0443 -0.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5388 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4991 1.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9349 1.2528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4987 2.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7994 3.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7346 -0.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4550 -0.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2370 -1.3425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6337 -0.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1588 -1.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4984 -0.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1426 -2.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4984 -2.4336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 34 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 37 1 0 0 0 0
+M END
+> <cdk:Title>
+91752876
+
+> <PUBCHEM_COMPOUND_CID>
+91752876
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+383
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceBzMAAAAAAAAAAAAAAAAAAAAWLEAAAAAAAAAAAQAAABgAAAHgAQAAAADDzhmgY+iJPJlACoAjD3TACCgCA1AiAI2aE4bNgKJtpApYkHEYhG0AHYYcP0QAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1H-pyrrole-3-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+1H-pyrrole-3-carboxylic acid [7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1H-pyrrole-3-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1H-pyrrole-3-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+1H-pyrrole-3-carboxylic acid [7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H18N2O3/c1-18-9-11-3-6-16-7-4-12(13(11)16)19-14(17)10-2-5-15-8-10/h2-3,5,8,12-13,15H,4,6-7,9H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZGASCOASXPMKAG-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+262.131742
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H18N2O3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+262.30432
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COCC1=CCN2C1C(CC2)OC(=O)C3=CNC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COCC1=CCN2C1C(CC2)OC(=O)C3=CNC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+54.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+262.131742
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 315 17 815 18 818 19 85 17 85 19 86 10 3
+
+$$$$
+91752877
+ CDK 0422161907
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 9.3566 0.5627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -1.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0997 2.8179 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.0997 1.8179 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.0459 1.5132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.0459 3.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6295 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1487 1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1487 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5609 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2872 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.1005 1.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9409 2.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8613 -0.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4536 0.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9633 0.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5527 -0.1894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9604 -0.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5921 -3.0053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -2.5205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -3.2559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+M END
+> <cdk:Title>
+91752877
+
+> <PUBCHEM_COMPOUND_CID>
+91752877
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+327
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBIAoQAGUAAGwACYIAPYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl hexanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+hexanoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl hexanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl hexanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+hexanoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H23NO3/c1-2-3-4-5-13(17)18-10-11-6-8-15-9-7-12(16)14(11)15/h6,12,14,16H,2-5,7-10H2,1H3/t12-,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QOICZOKWVHLXDD-PUODRLBUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+253.167794
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H23NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+253.33732
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCCCCC(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCCCCC(=O)OCC1=CCN2C1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+253.167794
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 9 3
+
+$$$$
+91753270
+ CDK 0422161907
+
+ 60 62 0 0 0 0 0 0 0 0999 V2000
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+ 28 55 1 0 0 0 0
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+ 28 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+M END
+> <cdk:Title>
+91753270
+
+> <PUBCHEM_COMPOUND_CID>
+91753270
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+735
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO7/c1-6-12(2)17(23)29-21(5)13(3)18(24)28-15-8-10-22-9-7-14(16(15)22)11-27-19(25)20(21,4)26/h7,12-13,15-16,26H,6,8-11H2,1-5H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BGODDTSFBHJRGK-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+409.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+409.47334
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)OC1(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+409.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 11 315 21 317 23 326 28 318 4 39 13 3
+
+$$$$
+91753274
+ CDK 0422161907
+
+ 50 53 0 0 0 0 0 0 0 0999 V2000
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+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+M END
+> <cdk:Title>
+91753274
+
+> <PUBCHEM_COMPOUND_CID>
+91753274
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+646
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPabhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-10(2)13-15(20)25-12-5-7-19-6-4-11(14(12)19)8-23-16(21)17(3,22)18(13)9-24-18/h4,10,12-14,22H,5-9H2,1-3H3/t12-,13-,14?,17+,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RTWHYIZIQSNTMZ-QWTKZJBTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@@]14CO4)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 512 18 313 30 611 3 59 14 6
+
+$$$$
+91753673
+ CDK 0422161907
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6557 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3619 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.2453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1331 -0.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8804 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1361 -1.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9004 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9478 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8234 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 14 1 0 0 0 0
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+ 17 35 1 0 0 0 0
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+ 18 20 1 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+M END
+> <cdk:Title>
+91753673
+
+> <PUBCHEM_COMPOUND_CID>
+91753673
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+570
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAHEAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1S,8S)-7-[(3-methyl-1-oxobut-2-enoxy)methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1S,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO4/c1-5-13(4)18(21)23-15-7-9-19-8-6-14(17(15)19)11-22-16(20)10-12(2)3/h5-6,10,15,17H,7-9,11H2,1-4H3/b13-5-/t15-,17-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GICCIYIZUXFQFB-DPMDNFMXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.5
+
+> <PUBCHEM_EXACT_MASS>
+319.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+319.3954
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C=C(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)C=C(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+319.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 56 24 6
+
+$$$$
+92167309
+ CDK 0422161907
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 5.6867 1.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 2.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 -0.2788 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 0.7212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3760 -0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3760 1.0259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 1.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 -1.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 -2.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4309 1.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 -1.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 -0.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 1.1221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 -0.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 -1.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 -0.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.6359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8192 -1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2178 -1.8614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 0.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 2.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 2.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 2.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8328 -1.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7589 -3.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8328 -3.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
+ 1 28 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 30 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 15 1 6 0 0 0
+ 5 8 1 0 0 0 0
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+ 5 17 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 18 1 0 0 0 0
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+ 7 20 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+M CHG 1 3 1
+M END
+> <cdk:Title>
+92167309
+
+> <PUBCHEM_COMPOUND_CID>
+92167309
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+275
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+2
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYAAAMAAgCAAiBCAACAAAAgAAAICAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,8S)-4-allyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,8S)-7-(hydroxymethyl)-4-prop-2-enyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,8S)-7-(hydroxymethyl)-4-prop-2-enyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,8S)-7-(hydroxymethyl)-4-prop-2-enyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,8S)-4-allyl-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C11H18NO2/c1-2-5-12-6-3-9(8-13)11(12)10(14)4-7-12/h2-3,10-11,13-14H,1,4-8H2/q+1/t10-,11+,12?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ORWKIASDMCTNFC-UBNQGINQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.6
+
+> <PUBCHEM_EXACT_MASS>
+196.133754
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C11H18NO2+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+196.26612
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C=CC[N+]12CCC(C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C=CC[N+]12CC[C@H]([C@@H]1C(=CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+40.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+196.133754
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+14
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 63 10 34 15 6
+
+$$$$
+92170778
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 7.7907 -3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0476 0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 -2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 -1.1371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.7369 -0.8324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7369 -2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 -2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 1.4898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4732 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7301 3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7918 -0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2995 -0.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 -3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 -2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 -2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 -1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3027 -2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0918 -3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6319 -1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1446 0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5523 0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6542 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8836 2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 2.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6159 2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2327 3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1449 3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2693 3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3152 2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4678 0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 3.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 2.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 2.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 9 2 1 6 0 0 0
+ 2 35 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 16 4 1 1 0 0 0
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+ 6 18 2 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 24 1 6 0 0 0
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+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 14 1 0 0 0 0
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+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
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+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92170778
+
+> <PUBCHEM_COMPOUND_CID>
+92170778
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+493
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8S)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3R)-2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13-,14+,16-,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QSTHEUSPIBEICI-XOONIPECSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.5
+
+> <PUBCHEM_EXACT_MASS>
+329.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+329.38868
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+94.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+329.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 39 2 616 4 519 5 58 24 6
+
+$$$$
+92240481
+ CDK 0422161907
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
+ 8.6759 -0.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 -2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 -1.4826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.3652 -1.1779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 -2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 -1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 -1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 1.1444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1015 2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 1.3523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8718 0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3584 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 -0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 -1.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 -3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 -3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 -2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 -1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 -3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 -3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 -1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 -0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 -0.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 0.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 -0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 33 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 45 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 46 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 22 1 6 0 0 0
+ 8 10 1 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 13 2 0 0 0 0
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+ 14 32 1 0 0 0 0
+ 15 16 1 0 0 0 0
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+ 16 20 1 0 0 0 0
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+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+M END
+> <cdk:Title>
+92240481
+
+> <PUBCHEM_COMPOUND_CID>
+92240481
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+436
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8S)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SFVVQRJOGUKCEG-PBOSXPJTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+299.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+299.3627
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@@H]1[C@@H](CC2)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+299.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 615 3 617 4 57 22 6
+
+$$$$
+92245581
+ CDK 0422161907
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 7.4190 -3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6759 0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 -2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 -1.1371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.3652 -0.8324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 -2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8802 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 1.4898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1015 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8718 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 1.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3584 3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 -0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.4097 -1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 -2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 -3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.2826 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 1.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 9 2 1 6 0 0 0
+ 2 34 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 46 1 0 0 0 0
+ 19 5 1 1 0 0 0
+ 5 47 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
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+ 8 9 1 0 0 0 0
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+ 8 23 1 6 0 0 0
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+ 10 11 1 0 0 0 0
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+ 10 26 1 0 0 0 0
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+ 12 14 1 0 0 0 0
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+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 35 1 0 0 0 0
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+ 20 41 1 0 0 0 0
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+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92245581
+
+> <PUBCHEM_COMPOUND_CID>
+92245581
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+479
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8S)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DNAWGBOKUFFVMB-YVQVJGCRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+315.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+315.3621
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+105
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+315.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 39 2 616 4 519 5 58 23 6
+
+$$$$
+92245583
+ CDK 0422161907
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 7.4190 -3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6759 0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 -2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 -1.1371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.3652 -0.8324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 -2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 1.4898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1015 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8718 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 1.6978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3584 3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 -0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 -0.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 -3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 -2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 -2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 -1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 -2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 -3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 -1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 1.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 9 2 1 6 0 0 0
+ 2 34 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 16 4 1 6 0 0 0
+ 4 46 1 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 47 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 23 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92245583
+
+> <PUBCHEM_COMPOUND_CID>
+92245583
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+479
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8S)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15-,16?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DNAWGBOKUFFVMB-CTIKTNRJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+315.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+315.3621
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+105
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+315.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 39 2 616 4 619 5 68 23 6
+
+$$$$
+92245889
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 46 1 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 47 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 25 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 26 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 6 0 0 0
+ 18 36 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+92245889
+
+> <PUBCHEM_COMPOUND_CID>
+92245889
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+620
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11-,12-,15+,16-,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LHVAZUAALQTANZ-NAOKIEPVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+341.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.35632
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 618 23 68 2 317 4 619 5 69 25 6
+
+$$$$
+92245890
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 8 1 0 0 0 0
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+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+92245890
+
+> <PUBCHEM_COMPOUND_CID>
+92245890
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+620
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15-,16+,17?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LHVAZUAALQTANZ-DZIFAQNXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+341.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.35632
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 618 23 58 2 317 4 619 5 69 25 6
+
+$$$$
+92245891
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 8 1 0 0 0 0
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+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+92245891
+
+> <PUBCHEM_COMPOUND_CID>
+92245891
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+620
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12-,15+,16-,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LHVAZUAALQTANZ-DUIPJSIOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+341.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.35632
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 518 23 68 2 317 4 619 5 69 25 6
+
+$$$$
+92245892
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 46 1 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 47 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
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+ 8 13 1 0 0 0 0
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+ 9 25 1 6 0 0 0
+ 10 12 1 0 0 0 0
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+ 17 19 1 0 0 0 0
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+ 18 20 1 0 0 0 0
+ 18 23 1 1 0 0 0
+ 18 36 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+92245892
+
+> <PUBCHEM_COMPOUND_CID>
+92245892
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+620
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11-,12+,15-,16+,17?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LHVAZUAALQTANZ-UVRYVHFHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+341.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.35632
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 518 23 58 2 317 4 619 5 69 25 6
+
+$$$$
+92254804
+ CDK 0422161907
+
+ 63 64 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -3.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 63 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 9 1
+M END
+> <cdk:Title>
+92254804
+
+> <PUBCHEM_COMPOUND_CID>
+92254804
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+745
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17-,21+,22?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AABILZKQMVKFHP-HCUGMSESSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+427.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+427.48862
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+120
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+427.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 510 31 69 2 319 4 622 7 5
+
+$$$$
+92258314
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 7 1
+M END
+> <cdk:Title>
+92258314
+
+> <PUBCHEM_COMPOUND_CID>
+92258314
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+618
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H26NO6/c1-10-14(19)24-12-6-8-18(4)7-5-11(13(12)18)9-23-15(20)17(3,22)16(10,2)21/h5,10,12-13,21-22H,6-9H2,1-4H3/q+1/t10-,12-,13-,16+,17-,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ASLANYWDKQVZPR-VMHBHNRLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+340.176013
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H26NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+340.39144
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+340.176013
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 618 3 620 4 67 14 38 25 69 26 6
+
+$$$$
+92258315
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
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+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 16 1 0 0 0 0
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+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92258315
+
+> <PUBCHEM_COMPOUND_CID>
+92258315
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+618
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H26NO6/c1-10-14(19)24-12-6-8-18(4)7-5-11(13(12)18)9-23-15(20)17(3,22)16(10,2)21/h5,10,12-13,21-22H,6-9H2,1-4H3/q+1/t10-,12+,13+,16-,17+,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ASLANYWDKQVZPR-NQGXOVPKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+340.176013
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H26NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+340.39144
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+340.176013
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 518 3 620 4 67 14 38 25 69 26 6
+
+$$$$
+92258316
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6588 3.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7832 3.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7358 2.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 16 1 0 0 0 0
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+ 17 23 1 6 0 0 0
+ 17 39 1 0 0 0 0
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+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92258316
+
+> <PUBCHEM_COMPOUND_CID>
+92258316
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+618
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H26NO6/c1-10-14(19)24-12-6-8-18(4)7-5-11(13(12)18)9-23-15(20)17(3,22)16(10,2)21/h5,10,12-13,21-22H,6-9H2,1-4H3/q+1/t10-,12+,13-,16+,17-,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ASLANYWDKQVZPR-PLIVUGFUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+340.176013
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H26NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+340.39144
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+340.176013
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 618 3 620 4 67 14 38 25 69 26 5
+
+$$$$
+92258317
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6588 3.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7832 3.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7358 2.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 18 3 1 6 0 0 0
+ 3 49 1 0 0 0 0
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+ 4 50 1 0 0 0 0
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+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
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+ 7 14 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
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+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
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+ 14 34 1 0 0 0 0
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+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 1 1 0 0 0
+ 17 39 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92258317
+
+> <PUBCHEM_COMPOUND_CID>
+92258317
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+618
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H26NO6/c1-10-14(19)24-12-6-8-18(4)7-5-11(13(12)18)9-23-15(20)17(3,22)16(10,2)21/h5,10,12-13,21-22H,6-9H2,1-4H3/q+1/t10-,12-,13+,16-,17+,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ASLANYWDKQVZPR-UUDONXOHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+340.176013
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H26NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+340.39144
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+340.176013
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 518 3 620 4 67 14 38 25 69 26 5
+
+$$$$
+92258329
+ CDK 0422161907
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 5.6867 1.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 1.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 -0.7788 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 0.2212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3760 -1.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3760 0.5259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4788 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 -1.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 -2.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4309 1.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 -1.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 -1.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 0.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 -1.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 -1.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 -0.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8192 -1.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2178 -2.3614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 -0.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 1.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 2.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9858 -2.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8328 -2.5888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6058 -1.7419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 1.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
+ 1 30 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 31 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 7 1 0 0 0 0
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+ 4 10 1 0 0 0 0
+ 4 14 1 6 0 0 0
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+ 6 8 1 0 0 0 0
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+ 8 20 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 13 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+M CHG 1 3 1
+M END
+> <cdk:Title>
+92258329
+
+> <PUBCHEM_COMPOUND_CID>
+92258329
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+239
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+2
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,8S)-4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,8S)-4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,8S)-4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,8S)-4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,8S)-4-ethyl-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C10H18NO2/c1-2-11-5-3-8(7-12)10(11)9(13)4-6-11/h3,9-10,12-13H,2,4-7H2,1H3/q+1/t9-,10+,11?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TYQRLCPSZPMNGS-JKIOLJMWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.9
+
+> <PUBCHEM_EXACT_MASS>
+184.133754
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C10H18NO2+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+184.25542
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC[N+]12CCC(C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[N+]12CC[C@H]([C@@H]1C(=CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+40.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+184.133754
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 63 9 34 14 6
+
+$$$$
+94908779
+ CDK 0422161907
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 3.2071 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8320 0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6735 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1213 -0.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3716 -1.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9072 3.1869 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9142 -2.3240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1730 -3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8801 -2.0652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.2071 -1.6169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6980 2.2151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8320 1.7151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8169 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4116 2.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8959 3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4659 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9238 -3.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2412 -1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3801 -1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3010 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9659 0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4574 -0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1190 -3.9076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7907 -3.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7687 -1.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2730 2.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0958 2.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6021 0.9183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3632 1.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8569 1.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9004 2.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4855 3.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7672 3.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3044 -3.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9508 -3.6836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5432 -3.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0807 -1.2768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6423 -2.0362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4016 -2.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9077 2.2543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9893 0.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9587 0.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2463 -2.4367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8348 -1.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6946 0.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 9 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 10 3 1 1 0 0 0
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+ 5 21 2 0 0 0 0
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+ 10 21 1 0 0 0 0
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+ 11 20 1 6 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 30 1 6 0 0 0
+ 14 15 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 22 2 0 0 0 0
+ 16 23 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 18 25 2 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+94908779
+
+> <PUBCHEM_COMPOUND_CID>
+94908779
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+687
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIIPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-10-11(2)18(9-24-18)17(3,22)16(21)23-8-12-4-6-19-7-5-13(14(12)19)25-15(10)20/h4,11,13-14,22H,1,5-9H2,2-3H3/t11-,13-,14-,17-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WRPOYLQBTYIKSB-TUXNIGETSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@]14CO4)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 611 20 612 29 513 30 610 3 5
+
+$$$$
+100854393
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2533 -0.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8114 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2483 -2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.7521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0229 -1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3989 0.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6133 0.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2239 -0.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6755 -2.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0110 -3.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8211 -2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7239 -0.6686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 15 3 1 1 0 0 0
+ 3 45 1 0 0 0 0
+ 16 4 1 6 0 0 0
+ 4 46 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 24 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 6 0 0 0
+ 18 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+M END
+> <cdk:Title>
+100854393
+
+> <PUBCHEM_COMPOUND_CID>
+100854393
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO6/c1-9-13(18)22-8-10-4-6-17-7-5-11(12(10)17)23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11-,12-,15+,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WOPYGCANEAIOEM-IKNRFXQBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+325.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+325.35692
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@]1(C)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+325.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+18 23 615 3 516 4 68 24 69 25 6
+
+$$$$
+100925967
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
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+ 26 27 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+M END
+> <cdk:Title>
+100925967
+
+> <PUBCHEM_COMPOUND_CID>
+100925967
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+659
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQQHEAAGwACaIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h6,12,14,16-17H,5,7-11H2,1-4H3/t12-,14+,16-,17-,20+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JXBORMBEFXOVIC-YCSGKXEJSA-N
+
+> <PUBCHEM_EXACT_MASS>
+379.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+379.44736
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@H]1C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+379.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 23 517 21 619 3 58 28 59 29 5
+
+$$$$
+100979629
+ CDK 0422161907
+
+ 70 72 0 0 0 0 0 0 0 0999 V2000
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+ 31 70 1 0 0 0 0
+M END
+> <cdk:Title>
+100979629
+
+> <PUBCHEM_COMPOUND_CID>
+100979629
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+798
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAgAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhoAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHEAAGwACaIIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H39NO5Si/c1-15-16(2)21(26)29-19-11-13-25-12-10-18(20(19)25)14-28-22(27)24(7,17(15)3)30-31(8,9)23(4,5)6/h10,15,17,19-20H,2,11-14H2,1,3-9H3/t15?,17-,19-,20-,24-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XZYUQXCIQDLFLH-XZKZYBASSA-N
+
+> <PUBCHEM_EXACT_MASS>
+449.25975
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H39NO5Si
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+449.65566
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O[Si](C)(C)C(C)(C)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(C(=C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O[Si](C)(C)C(C)(C)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+65.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+449.25975
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 24 518 30 313 2 68 32 59 33 5
+
+$$$$
+100979630
+ CDK 0422161907
+
+112113 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+100979630
+
+> <PUBCHEM_COMPOUND_CID>
+100979630
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+1130
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+17
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB+OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhoAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHEAAGwACaIIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-hexanedioate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylenehexanedioic acid O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(1-trimethylsilylethyl) ester
+
+> <PUBCHEM_IUPAC_NAME>
+6-O-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1-O-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidenehexanedioate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidene-hexanedioate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-adipic acid O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(1-trimethylsilylethyl) ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C35H67NO6Si3/c1-24(26(3)35(11,42-45(17,18)34(8,9)10)32(38)40-27(4)43(12,13)14)25(2)31(37)41-29-20-22-36-21-19-28(30(29)36)23-39-44(15,16)33(5,6)7/h19,24,26-27,29-30H,2,20-23H2,1,3-18H3/t24?,26-,27?,29-,30-,35-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HCKBYDJQPQLSJK-AQZGXTJLSA-N
+
+> <PUBCHEM_EXACT_MASS>
+681.427618
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C35H67NO6Si3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+682.16608
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)C(C)(C(=O)OC(C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C(=C)C(=O)OC1CCN2C1C(=CC2)CO[Si](C)(C)C(C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H](C(C)C(=C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C)(C)C(C)(C)C)[C@](C)(C(=O)OC(C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+681.427618
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+45
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 46 620 27 622 36 312 4 540 42 319 5 5
+
+$$$$
+100979631
+ CDK 0422161907
+
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+ 30 64 1 0 0 0 0
+ 30 65 1 0 0 0 0
+ 30 66 1 0 0 0 0
+ 32 73 1 0 0 0 0
+ 32 74 1 0 0 0 0
+ 32 75 1 0 0 0 0
+ 33 35 1 0 0 0 0
+ 33 76 1 0 0 0 0
+ 34 77 1 0 0 0 0
+ 34 78 1 0 0 0 0
+ 35 80 1 0 0 0 0
+ 35 81 1 0 0 0 0
+ 35 82 1 0 0 0 0
+ 36 83 1 0 0 0 0
+ 36 90 1 0 0 0 0
+ 36 91 1 0 0 0 0
+ 37 84 1 0 0 0 0
+ 37 85 1 0 0 0 0
+ 37 86 1 0 0 0 0
+ 38 87 1 0 0 0 0
+ 38 88 1 0 0 0 0
+ 38 89 1 0 0 0 0
+M END
+> <cdk:Title>
+100979631
+
+> <PUBCHEM_COMPOUND_CID>
+100979631
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+934
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+14
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAACEAADXzhoAZCCAMABgGIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAGwACaMIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+O6-[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-hexanedioate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylenehexanedioic acid O6-[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(1-trimethylsilylethyl) ester
+
+> <PUBCHEM_IUPAC_NAME>
+6-O-[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1-O-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidenehexanedioate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+O6-[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidene-hexanedioate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-adipic acid O6-[(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(1-trimethylsilylethyl) ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C29H53NO6Si2/c1-19(20(2)26(32)35-24-15-17-30-16-14-23(18-31)25(24)30)21(3)29(8,36-38(12,13)28(5,6)7)27(33)34-22(4)37(9,10)11/h14,19,21-22,24-25,31H,2,15-18H2,1,3-13H3/t19?,21-,22?,24-,25-,29-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FCQBPUSBTMVUJU-AFCXMLRJSA-N
+
+> <PUBCHEM_EXACT_MASS>
+567.341141
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C29H53NO6Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+567.90522
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)C(C)(C(=O)OC(C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C(=C)C(=O)OC1CCN2C1C(=CC2)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H](C(C)C(=C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)[C@](C)(C(=O)OC(C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+567.341141
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+38
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 39 617 26 620 32 316 3 533 35 311 4 5
+
+$$$$
+101134822
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1666 -0.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0133 -2.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6909 -2.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.8444 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.8667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.3779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 3.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.0663 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.0663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9692 2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.5551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2721 0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1326 -0.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6947 -2.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 1.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 1.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.6706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.3698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2690 -0.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.9463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5710 -0.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5710 0.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6942 0.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0959 -2.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7488 -3.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2460 -2.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.6032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -3.1863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4860 -2.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6050 0.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4144 -2.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9530 -3.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 54 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 55 1 0 0 0 0
+ 5 22 2 0 0 0 0
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+ 6 56 1 0 0 0 0
+ 7 24 2 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 29 1 1 0 0 0
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+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 17 2 0 0 0 0
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+ 14 17 1 0 0 0 0
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+ 15 18 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 15 22 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 23 1 0 0 0 0
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+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 21 27 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 27 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+M END
+> <cdk:Title>
+101134822
+
+> <PUBCHEM_COMPOUND_CID>
+101134822
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+648
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO7/c1-11(2)13-8-18(3,24)19(25,10-21)17(23)26-9-12-4-6-20-7-5-14(15(12)20)27-16(13)22/h4,11,13-15,21,24-25H,5-10H2,1-3H3/t13?,14-,15-,18+,19+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OPURZRBFIDTRFV-ASZVBONFSA-N
+
+> <PUBCHEM_EXACT_MASS>
+383.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+383.43606
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C1C[C@]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+383.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 29 515 21 316 3 619 4 69 28 5
+
+$$$$
+101244775
+ CDK 0422161907
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
+ 8.6759 -0.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 2.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 2.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 1.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 -2.3555 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 -1.3555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 -1.0507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 -1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -2.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 -1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 1.2715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8718 1.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 1.4794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6857 0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 0.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7346 -0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 -0.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 -0.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 -3.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 -2.9694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 -2.2702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 -1.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 -2.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 -3.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 -1.8555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 -0.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 0.5242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 1.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7720 -0.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3053 0.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 1.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 0.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 0.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5431 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1450 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9262 -0.6053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6408 2.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 32 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 15 3 1 1 0 0 0
+ 3 42 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 43 1 0 0 0 0
+ 5 16 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 21 1 1 0 0 0
+ 8 10 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
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+ 12 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+M END
+> <cdk:Title>
+101244775
+
+> <PUBCHEM_COMPOUND_CID>
+101244775
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+410
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-ethyl-2,3-dihydroxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-ethyl-2,3-dihydroxybutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-ethyl-2,3-dihydroxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-ethyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-ethyl-2,3-dihydroxy-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H23NO5/c1-3-14(19,9(2)16)13(18)20-8-10-4-6-15-7-5-11(17)12(10)15/h4,9,11-12,16-17,19H,3,5-8H2,1-2H3/t9-,11+,12+,14-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SFDWOSPMFCRWKT-RSXIPKFTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.9
+
+> <PUBCHEM_EXACT_MASS>
+285.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+285.33612
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@]([C@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+285.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 615 3 517 4 67 21 5
+
+$$$$
+101244776
+ CDK 0422161907
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
+ 4.7659 -0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2614 0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5277 0.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1186 -0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0260 -2.4293 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0260 -1.4293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0749 -1.1203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4872 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0749 -2.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9722 -1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9722 -2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5558 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2829 -0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.9897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7878 0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 1.9408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8389 2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6377 2.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0271 -0.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5133 -0.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0264 -1.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0264 -2.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5380 -3.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3271 -3.3047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7212 -3.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5096 -3.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1758 -1.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2623 0.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6691 -0.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7549 1.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5161 0.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0494 1.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4540 0.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2996 2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2537 3.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3781 3.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7666 2.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0313 2.4058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0670 1.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 1 0 0 0
+ 1 16 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 35 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 42 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 17 1 0 0 0 0
+ 5 43 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 21 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+M END
+> <cdk:Title>
+101244776
+
+> <PUBCHEM_COMPOUND_CID>
+101244776
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+410
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAgQAHUAAH4ACbEAPQQAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-ethyl-2,3-dihydroxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-ethyl-2,3-dihydroxybutanoic acid [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-ethyl-2,3-dihydroxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-ethyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-ethyl-2,3-dihydroxy-butyric acid [(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H23NO5/c1-3-14(19,9(2)17)13(18)20-11-5-7-15-6-4-10(8-16)12(11)15/h4,9,11-12,16-17,19H,3,5-8H2,1-2H3/t9?,11-,12-,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ARYIGAYDINHMHJ-PVLDGBANSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.9
+
+> <PUBCHEM_EXACT_MASS>
+285.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+285.33612
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C(C)O)(C(=O)OC1CCN2C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C(C)O)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+285.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 515 3 317 5 37 21 6
+
+$$$$
+101286187
+ CDK 0422161907
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 4.4298 0.9712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6867 1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 1.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 -1.0288 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4298 -0.0288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3760 -1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3760 0.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4788 -1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 -0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 -2.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 -0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 1.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 -1.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 -1.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 0.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 -1.6478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 -1.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 -0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 -0.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8098 -2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 -2.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0498 -2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 -0.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9668 1.2812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 1.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 1.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 1.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5 1 1 1 0 0 0
+ 1 25 1 0 0 0 0
+ 7 2 1 6 0 0 0
+ 2 28 1 0 0 0 0
+ 3 13 1 0 0 0 0
+ 3 29 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 11 1 1 0 0 0
+ 5 7 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 14 1 0 0 0 0
+ 6 15 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 13 26 1 0 0 0 0
+ 13 27 1 0 0 0 0
+M CHG 1 4 1
+M END
+> <cdk:Title>
+101286187
+
+> <PUBCHEM_COMPOUND_CID>
+101286187
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+266
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADBzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgDFAIAgQAEUAAHwACZEAPwQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4R,8S)-4-methyl-7-methylol-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C9H16NO3/c1-10-4-2-7(6-11)9(10,13)8(12)3-5-10/h2,8,11-13H,3-6H2,1H3/q+1/t8-,9+,10+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MHCDHCVYFDHGEB-UTLUCORTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.5
+
+> <PUBCHEM_EXACT_MASS>
+186.113018
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C9H16NO3+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+186.22824
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C[N+]12CCC(C1(C(=CC2)CO)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[N@+]12CC[C@H]([C@]1(C(=CC2)CO)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+60.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+186.113018
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 1 57 2 64 11 5
+
+$$$$
+101288094
+ CDK 0422161907
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 2.0000 3.4253 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1861 4.1955 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7702 2.2392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6219 -1.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1268 -1.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4869 0.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 2.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 2.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3650 -3.8865 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 10.3650 -2.8865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 11.3112 -2.5818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 11.3112 -4.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8949 -3.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4140 -2.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4140 -4.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8262 -3.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1050 -1.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8178 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 -0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 1.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 3.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3661 -2.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9237 -2.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0602 -4.7581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8486 -4.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3557 -3.8012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3557 -2.9718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8770 -4.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6662 -4.7619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2062 -3.3865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7189 -1.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1266 -1.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2286 -1.5034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2257 -0.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8180 -0.8792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1446 0.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5523 1.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9385 0.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5308 0.2798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5703 3.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9779 3.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 3 24 1 0 0 0 0
+ 11 4 1 6 0 0 0
+ 4 36 1 0 0 0 0
+ 5 17 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 22 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 22 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 25 1 1 0 0 0
+ 11 13 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+M END
+> <cdk:Title>
+101288094
+
+> <PUBCHEM_COMPOUND_CID>
+101288094
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+506
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAGAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgIACAAADD7hgIYACAMABgCIAiDSCACAAAAgAAAACAEIAQgCFBIAoQAGUAAGwACYIAPYZggAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+O1-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl] O5-(2,2,2-trichloroethyl) pentanedioate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+pentanedioic acid O1-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl] ester O5-(2,2,2-trichloroethyl) ester
+
+> <PUBCHEM_IUPAC_NAME>
+1-O-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl] 5-O-(2,2,2-trichloroethyl) pentanedioate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+O1-[[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl] O5-[2,2,2-tris(chloranyl)ethyl] pentanedioate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+glutaric acid O1-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl] ester O5-(2,2,2-trichloroethyl) ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H20Cl3NO5/c16-15(17,18)9-24-13(22)3-1-2-12(21)23-8-10-4-6-19-7-5-11(20)14(10)19/h4,11,14,20H,1-3,5-9H2/t11-,14-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SDBSSYWTRZQQHC-BXUZGUMPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+399.040706
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H20Cl3NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+400.682
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1O)COC(=O)CCCC(=O)OCC(Cl)(Cl)Cl
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@@H]2[C@@H]1O)COC(=O)CCCC(=O)OCC(Cl)(Cl)Cl
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+399.040706
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 25 511 4 6
+
+$$$$
+101289784
+ CDK 0422161907
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 0.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -2.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6751 -2.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 3.3167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 2.3390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.8502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 3.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.5940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.0828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8091 -2.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8091 -3.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 1.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 3.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 2.3538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 4.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.8421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 4.1537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 0.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -1.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -1.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4800 -1.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1891 -3.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8091 -4.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4291 -3.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
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+ 19 3 1 6 0 0 0
+ 3 25 1 0 0 0 0
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+ 8 9 1 0 0 0 0
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+ 8 27 1 1 0 0 0
+ 9 10 1 0 0 0 0
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+ 10 11 1 0 0 0 0
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+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 14 2 0 0 0 0
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+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 1 0 0 0
+ 17 38 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+M END
+> <cdk:Title>
+101289784
+
+> <PUBCHEM_COMPOUND_CID>
+101289784
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+667
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbAxOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H25NO6/c1-4-13-9-11(2)17(25-12(3)21)19(23)24-10-14-5-7-20-8-6-15(16(14)20)26-18(13)22/h4-5,11,15-17H,6-10H2,1-3H3/b13-4+/t11-,15-,16-,17-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+POAACKCBTJLFMK-GFXIYLJVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+363.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+363.4049
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@H](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+363.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 22 519 3 68 27 59 28 5
+
+$$$$
+101339003
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6710 0.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4218 1.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3081 2.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 -0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 -2.6191 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 -1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 -1.3101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 -2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 -2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 -2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 -2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 0.9991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.4433 1.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2586 1.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6495 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5692 2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 -0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 -1.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 -2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 -3.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 -3.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 -3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 -3.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 -2.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 0.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -0.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7971 1.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0429 0.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3433 1.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9466 2.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1646 2.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7774 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2562 0.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1586 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7619 3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9799 3.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2096 -0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8359 0.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1802 2.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 1.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 2.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 1.9579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.5471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 2.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 2.5486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 1.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 17 3 1 1 0 0 0
+ 3 50 1 0 0 0 0
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+ 20 5 1 1 0 0 0
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+ 6 19 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 9 29 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+M END
+> <cdk:Title>
+101339003
+
+> <PUBCHEM_COMPOUND_CID>
+101339003
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+684
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6+/t13-,15+,16+,20+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HRSGCYGUWHGOPY-GGSJTBIRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@H](C)O)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 517 3 520 5 59 29 6
+
+$$$$
+101339004
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 -3.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 0.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 2.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 -2.1323 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 -1.1323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.8233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3685 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 -2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 -0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 1.4859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+101339004
+
+> <PUBCHEM_COMPOUND_CID>
+101339004
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-acetyloxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LQRKAEIDKZNCJO-RASWQUIPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+357.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+357.39878
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+357.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 58 2 317 4 521 7 59 26 6
+
+$$$$
+101339005
+ CDK 0422161907
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 2 -1
+M CHG 1 9 1
+M END
+> <cdk:Title>
+101339005
+
+> <PUBCHEM_COMPOUND_CID>
+101339005
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+618
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid (7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-acetyloxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-(1-hydroxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid (7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO8/c1-10(19)17(23,16(3,4)22)15(21)25-9-12-5-7-18(24)8-6-13(14(12)18)26-11(2)20/h5,10,13-14,19,22-23H,6-9H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MBTJXYPTQFVSFW-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.8
+
+> <PUBCHEM_EXACT_MASS>
+373.173667
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+373.39818
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])(C(C)(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])(C(C)(C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+131
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+373.173667
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 310 15 39 2 318 4 322 7 3
+
+$$$$
+101339006
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
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+ 2.4775 2.0843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 2.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 1.1664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 17 1 0 0 0 0
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+ 3 16 1 0 0 0 0
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+ 26 54 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+101339006
+
+> <PUBCHEM_COMPOUND_CID>
+101339006
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+686
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16-,17-,20+,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MTHHNSCIBYQVSB-HCZJXQIGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 58 2 318 4 521 7 69 29 6
+
+$$$$
+101360987
+ CDK 0422161907
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 4.9814 0.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2414 -3.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4768 0.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6453 1.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3341 -0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 2.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2414 -2.0838 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2414 -1.0838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2904 -0.7748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2904 -2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7026 -1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1877 -2.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1877 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7713 -1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4983 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6942 1.3352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0032 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7431 1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3852 2.2863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.0000 1.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5352 0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0543 3.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2425 -0.2338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1936 2.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9288 0.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4063 -0.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 2.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 2.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 1.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1417 -0.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7742 2.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5151 2.6146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4692 3.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5936 3.4443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2154 3.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 17 1 0 0 0 0
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+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+101360987
+
+> <PUBCHEM_COMPOUND_CID>
+101360987
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+479
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAgQAHUAAH4ACbEAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-4-oxidanidyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(1R,8R)-7-methylol-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)18)14(19)22-12-5-7-16(21)6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-,16?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UHODSRWJVIQCLF-FVZLBROTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+315.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+315.3621
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OC1CC[N+]2(C1C(=CC2)CO)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+105
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+315.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 57 2 316 4 519 6 58 23 6
+
+$$$$
+101526911
+ CDK 0422161907
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
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+ 5.4254 -3.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 3.2567 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 2.2791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
+> <cdk:Title>
+101526911
+
+> <PUBCHEM_COMPOUND_CID>
+101526911
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+711
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,12,16-17H,7-11H2,1-4H3/b14-5+/t12-,16-,17-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IVYWMLHULLVCRQ-PSEOFJHOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.7
+
+> <PUBCHEM_EXACT_MASS>
+377.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+377.43148
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+377.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 517 3 68 28 59 29 5
+
+$$$$
+101602684
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 5.9324 -0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5963 1.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4279 0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3581 2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2851 -0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1925 -2.4293 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1925 -1.4293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2414 -1.1203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.6536 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2414 -2.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1387 -1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1387 -2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7223 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6453 0.9897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6942 0.6807 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4494 -0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9543 0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3362 1.9408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9511 1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4863 -0.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0054 2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1936 -0.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6291 -1.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1929 -1.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1929 -2.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7045 -3.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4936 -3.3047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8877 -3.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6761 -3.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3423 -1.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1046 0.4891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4288 0.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8356 -0.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9214 1.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4396 1.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6600 1.8973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8798 -0.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3574 -0.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0927 -0.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4661 2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4202 3.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5446 3.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7252 1.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 1.6305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 0.8492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 0.4512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6205 0.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1665 2.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 1 0 0 0
+ 1 17 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 44 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 48 1 0 0 0 0
+ 4 18 1 0 0 0 0
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+ 5 17 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 23 1 6 0 0 0
+ 8 9 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+M END
+> <cdk:Title>
+101602684
+
+> <PUBCHEM_COMPOUND_CID>
+101602684
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+452
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAgQAHUAAH4ACbEAPYQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoic acid [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-valeric acid [(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO5/c1-4-10(2)16(21,11(3)19)15(20)22-13-6-8-17-7-5-12(9-18)14(13)17/h5,10-11,13-14,18-19,21H,4,6-9H2,1-3H3/t10?,11?,13-,14-,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JBFPDABFNHGRIT-LBEFWTEXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+313.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.38928
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(C(C)O)(C(=O)OC1CCN2C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(C(C)O)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 515 20 314 2 318 4 37 23 6
+
+$$$$
+101605596
+ CDK 0422161907
+
+ 67 68 0 0 0 0 0 0 0 0999 V2000
+ 6.7669 -0.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2624 0.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4308 1.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1196 -0.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3453 2.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9052 1.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8407 2.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9994 -0.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0598 1.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0270 -2.4246 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.0270 -1.4246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.0759 -1.1155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.4882 -1.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0759 -2.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9732 -1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9732 -2.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5568 -1.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2839 -0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4798 0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.7888 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1707 1.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5287 0.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5516 1.1937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.5730 0.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5551 2.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8399 2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5301 1.3999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 11.7578 0.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5293 0.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1979 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7083 -0.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0281 -0.5745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5144 -0.6771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0274 -1.5097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0274 -2.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5390 -3.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3281 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7222 -3.2962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5106 -3.0385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1768 -1.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2633 0.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6701 -0.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6233 1.6545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2634 0.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4424 1.2994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0437 3.1153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1734 3.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0665 2.3519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3006 2.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2547 3.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3791 3.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5597 1.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1160 1.8614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1381 0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6704 -0.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7364 0.2415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6120 0.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6594 1.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8068 2.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5157 -0.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2976 -0.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9009 0.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4474 2.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0216 0.5269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3804 -0.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9784 -0.7124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 1 0 0 0
+ 1 20 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 19 3 1 1 0 0 0
+ 3 53 1 0 0 0 0
+ 4 20 2 0 0 0 0
+ 23 5 1 6 0 0 0
+ 5 60 1 0 0 0 0
+ 6 24 2 0 0 0 0
+ 27 7 1 6 0 0 0
+ 7 64 1 0 0 0 0
+ 8 29 1 0 0 0 0
+ 8 32 1 0 0 0 0
+ 9 29 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 33 1 6 0 0 0
+ 12 13 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 1 0 0 0 0
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+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 29 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 28 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 30 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 31 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+ 31 63 1 0 0 0 0
+ 32 65 1 0 0 0 0
+ 32 66 1 0 0 0 0
+ 32 67 1 0 0 0 0
+M END
+> <cdk:Title>
+101605596
+
+> <PUBCHEM_COMPOUND_CID>
+101605596
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+752
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+O1-[(1R,8R)-7-[[(2S,3R)-2-ethyl-2,3-dihydroxy-butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O4-methyl (2S)-2-hydroxy-2-isopropyl-butanedioate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-propan-2-ylbutanedioic acid O1-[(1R,8R)-7-[[(2S,3R)-2-ethyl-2,3-dihydroxy-1-oxobutoxy]methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O4-methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+1-O-[(1R,8R)-7-[[(2S,3R)-2-ethyl-2,3-dihydroxybutanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 4-O-methyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+O1-[(1R,8R)-7-[[(2S,3R)-2-ethyl-2,3-bis(oxidanyl)butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O4-methyl (2S)-2-oxidanyl-2-propan-2-yl-butanedioate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-isopropyl-succinic acid O1-[(1R,8R)-7-[[(2S,3R)-2-ethyl-2,3-dihydroxy-butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O4-methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H35NO9/c1-6-21(28,14(4)24)19(26)31-12-15-7-9-23-10-8-16(18(15)23)32-20(27)22(29,13(2)3)11-17(25)30-5/h7,13-14,16,18,24,28-29H,6,8-12H2,1-5H3/t14-,16-,18-,21+,22+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IAEVLPFKOQLVMJ-QCNRXRGQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+457.231182
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H35NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+457.5146
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(CC(=O)OC)(C(C)C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)[C@](CC(=O)OC)(C(C)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+143
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+457.231182
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 511 33 619 3 523 5 627 7 6
+
+$$$$
+101609673
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 -3.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6710 0.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 -0.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 2.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 -2.1323 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 -1.1323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 -0.8233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 -2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 -0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 1.4859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.4863 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2586 2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4433 1.6922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3930 1.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0029 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3081 2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 -0.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 -0.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 -2.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 -3.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 -1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 -2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 -3.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 -2.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 -1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7971 2.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0292 2.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5007 3.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7187 2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1154 2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4169 2.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4644 3.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5888 3.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6497 0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 0.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5726 1.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2603 0.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 1.6151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 2.4907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 2.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 2.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 3.0354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 2.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 17 1 0 0 0 0
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+ 22 26 1 0 0 0 0
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+ 23 45 1 0 0 0 0
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+ 24 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+101609673
+
+> <PUBCHEM_COMPOUND_CID>
+101609673
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+686
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16-,17-,20+,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MTHHNSCIBYQVSB-RXMVFFGASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 58 2 318 4 521 7 69 29 6
+
+$$$$
+101609674
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -3.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 2.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -2.1323 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 -1.1323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.8233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 1.4859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7406 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 1.6922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6473 1.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2572 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 -0.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 -0.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4956 -3.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 -3.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 -2.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4308 0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0514 2.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2835 2.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 1.7475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 3.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6712 2.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7186 3.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8431 3.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9040 0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 0.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8269 1.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5146 0.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 2.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 3.0354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 1.1664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 2.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 17 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
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+ 8 9 1 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 10 12 1 0 0 0 0
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+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 59 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+101609674
+
+> <PUBCHEM_COMPOUND_CID>
+101609674
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+682
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-12(2)10-17(23)28-16-7-9-21(26)8-6-15(18(16)21)11-27-19(24)20(25,13(3)4)14(5)22/h6,10,13-14,16,18,22,25H,7-9,11H2,1-5H3/t14-,16-,18-,20+,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MLQOGSMNSYRZHD-QYMFQLSCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C=C(C)C)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C=C(C)C)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 58 2 318 4 521 7 69 29 6
+
+$$$$
+101613210
+ CDK 0422161907
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+101613210
+
+> <PUBCHEM_COMPOUND_CID>
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+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
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+> <PUBCHEM_CACTVS_COMPLEXITY>
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+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
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+> <PUBCHEM_CACTVS_HBOND_DONOR>
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+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
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+> <PUBCHEM_CACTVS_SUBSKEYS>
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+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
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+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-ethyl-2,3-dihydroxybutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S,3S)-2-ethyl-2,3-dihydroxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S,3S)-2-ethyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-ethyl-2,3-dihydroxy-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
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+
+> <PUBCHEM_IUPAC_INCHIKEY>
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+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@]([C@H](C)O)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O
+
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_COORDINATE_TYPE>
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+
+> <PUBCHEM_BONDANNOTATIONS>
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+
+$$$$
+101613211
+ CDK 0422161907
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+M END
+> <cdk:Title>
+101613211
+
+> <PUBCHEM_COMPOUND_CID>
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+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
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+> <PUBCHEM_CACTVS_COMPLEXITY>
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+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
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+> <PUBCHEM_CACTVS_SUBSKEYS>
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+
+> <PUBCHEM_IUPAC_INCHI>
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+> <PUBCHEM_IUPAC_INCHIKEY>
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+> <PUBCHEM_XLOGP3_AA>
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+> <PUBCHEM_MOLECULAR_WEIGHT>
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+> <PUBCHEM_OPENEYE_CAN_SMILES>
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+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
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+
+> <PUBCHEM_CACTVS_TPSA>
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+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+> <PUBCHEM_TOTAL_CHARGE>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_COORDINATE_TYPE>
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+
+> <PUBCHEM_BONDANNOTATIONS>
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+
+$$$$
+101616166
+ CDK 0422161907
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+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
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+
+> <PUBCHEM_COMPOUND_CID>
+101616166
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
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+
+> <PUBCHEM_IUPAC_INCHI>
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+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
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+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
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+
+> <PUBCHEM_CACTVS_TPSA>
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+> <PUBCHEM_TOTAL_CHARGE>
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+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+> <PUBCHEM_COMPONENT_COUNT>
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+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+> <PUBCHEM_COORDINATE_TYPE>
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+
+> <PUBCHEM_BONDANNOTATIONS>
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+
+$$$$
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+ CDK 0422161907
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+M END
+> <cdk:Title>
+101635998
+
+> <PUBCHEM_COMPOUND_CID>
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+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
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+
+> <PUBCHEM_CACTVS_COMPLEXITY>
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+
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+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
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+
+> <PUBCHEM_IUPAC_INCHI>
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+> <PUBCHEM_IUPAC_INCHIKEY>
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+> <PUBCHEM_OPENEYE_CAN_SMILES>
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+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
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+> <PUBCHEM_CACTVS_TPSA>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+> <PUBCHEM_COORDINATE_TYPE>
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+
+> <PUBCHEM_BONDANNOTATIONS>
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+
+$$$$
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+M END
+> <cdk:Title>
+101648301
+
+> <PUBCHEM_COMPOUND_CID>
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+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+723
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAGEAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(7R,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(7R,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H49NO5Si3/c1-18(2)24(30-33(10,11)12,19(3)28-31(4,5)6)23(26)27-17-20-13-15-25-16-14-21(22(20)25)29-32(7,8)9/h13,18-19,21-22H,14-17H2,1-12H3/t19-,21+,22+,24+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BNOZTCHGOQKVFR-IEEQIXEPSA-N
+
+> <PUBCHEM_EXACT_MASS>
+515.291853
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H49NO5Si3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+515.90606
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+57.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+515.291853
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 34 611 4 518 6 520 7 5
+
+$$$$
+101664189
+ CDK 0422161907
+
+ 65 67 0 0 0 0 0 0 0 0999 V2000
+ 4.3958 -0.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2729 -2.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5298 1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 0.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5298 -1.6761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5298 -0.6761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5836 -0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8898 -2.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3958 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8921 -3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3958 0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6883 2.1431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1279 0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 -0.6761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6921 2.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1109 3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 -0.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 6.5713 0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1185 2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7260 -0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7937 -1.2511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1730 -3.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6604 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8633 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.4160 -1.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2629 -0.9861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5211 -0.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 32 63 1 0 0 0 0
+ 32 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+101664189
+
+> <PUBCHEM_COMPOUND_CID>
+101664189
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+813
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO9/c1-5-13(3)22(28)11-17(24)31-14(4)21(27,6-2)19(25)30-12-15-7-9-23(29)10-8-16(18(15)23)32-20(22)26/h7,13-14,16,18,27-28H,5-6,8-12H2,1-4H3/t13?,14-,16-,18-,21+,22+,23?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XHLFIUZOZKSPNL-NXZOITESSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+455.215532
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+455.49872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C1(CC(=O)OC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CC)O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)[C@]1(CC(=O)O[C@@H]([C@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CC)O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+137
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+455.215532
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 33 612 34 610 2 321 26 327 31 619 4 623 7 5
+
+$$$$
+101674026
+ CDK 0422161907
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
+ 5.4351 -0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12.1767 1.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6951 -2.6191 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6951 -1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.7441 -1.3101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 7.9520 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 59 1 0 0 0 0
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+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+M END
+> <cdk:Title>
+101674026
+
+> <PUBCHEM_COMPOUND_CID>
+101674026
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+673
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-(3-hydroxy-3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methyl-3-oxidanyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H33NO8/c1-12(22)20(27,19(4,5)26)17(24)28-11-13-6-8-21-9-7-14(16(13)21)29-15(23)10-18(2,3)25/h6,12,14,16,22,25-27H,7-11H2,1-5H3/t12-,14+,16+,20+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MOXWDXAGEVGLLJ-WMHAJJRKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.4
+
+> <PUBCHEM_EXACT_MASS>
+415.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+415.47792
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+137
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+415.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 510 30 618 3 522 5 5
+
+$$$$
+101674027
+ CDK 0422161907
+
+ 67 68 0 0 0 0 0 0 0 0999 V2000
+ 5.4351 -1.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9305 -0.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4259 -0.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1767 0.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4845 2.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7878 -1.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5733 0.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 0.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9566 2.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6951 -3.4505 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6951 -2.4505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.7441 -2.1414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1563 -2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7441 -3.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 -2.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 -3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2250 -2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9520 -1.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2197 0.1677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 11.1982 0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4569 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2412 -0.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 1.1462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1479 -0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3391 1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4044 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0629 1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9618 -0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6962 -1.6005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.1787 -4.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.9314 -0.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3382 -1.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6273 1.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7618 0.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1695 0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7977 -0.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9529 1.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4264 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7253 1.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5323 -1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0111 -0.4767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2556 2.0462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.9644 -1.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9841 1.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7712 1.2835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3554 -0.6728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8329 -1.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5683 -0.9306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.9741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9739 3.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7190 4.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8801 4.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 1 0 0 0
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+ 26 50 1 0 0 0 0
+ 27 47 1 0 0 0 0
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+ 27 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+ 31 32 1 0 0 0 0
+ 32 65 1 0 0 0 0
+ 32 66 1 0 0 0 0
+ 32 67 1 0 0 0 0
+M END
+> <cdk:Title>
+101674027
+
+> <PUBCHEM_COMPOUND_CID>
+101674027
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+775
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoic acid [(7R,8R)-7-(3-hydroxy-3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methyl-3-oxidanyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butyric acid [(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H35NO9/c1-13(31-14(2)24)22(29,21(5,6)28)19(26)30-12-15-7-9-23-10-8-16(18(15)23)32-17(25)11-20(3,4)27/h7,13,16,18,27-29H,8-12H2,1-6H3/t13-,16+,18+,22+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RWSVCNGLTCIUJD-RONDGGJASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.8
+
+> <PUBCHEM_EXACT_MASS>
+457.231182
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H35NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+457.5146
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+143
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+457.231182
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 511 33 619 3 523 5 6
+
+$$$$
+101696510
+ CDK 0422161907
+
+ 61 62 0 0 0 0 0 0 0 0999 V2000
+ 5.7441 -0.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.2395 0.1879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12.4857 1.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8824 1.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3720 2.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 2.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0041 -2.2736 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.0041 -1.2736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0531 -0.9646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0531 -2.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4653 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9504 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9504 -0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5340 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2610 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7659 0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5287 1.3446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 12 1 1 1 0 0 0
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+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 30 60 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+101696510
+
+> <PUBCHEM_COMPOUND_CID>
+101696510
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+747
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbMQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(7R,8R)-7-[(E)-4-hydroxy-3-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-4-hydroxy-3-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-3-methyl-4-oxidanyl-but-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-(1-hydroxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(7R,8R)-7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO9/c1-12(10-22)9-16(24)30-15-6-8-21(28)7-5-14(17(15)21)11-29-18(25)20(27,13(2)23)19(3,4)26/h5,9,13,15,17,22-23,26-27H,6-8,10-11H2,1-4H3/b12-9+/t13?,15-,17-,20+,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XOEGNRMVSZGBEK-CVYGTLBISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.6
+
+> <PUBCHEM_EXACT_MASS>
+429.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+429.46144
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C=C(C)CO)[O-])(C(C)(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)/C=C(\C)/CO)[O-])(C(C)(C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+152
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+429.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 511 31 610 2 320 4 623 8 3
+
+$$$$
+101705400
+ CDK 0422161907
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ 8.8444 -0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3493 -0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7094 1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 0.5857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5875 -2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.5875 -1.5061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.5337 -1.2013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.5337 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1174 -2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6365 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6365 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0487 -2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3274 -0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0403 0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7531 2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4222 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5886 -0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1462 -1.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2827 -3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0711 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5782 -2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5782 -1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0995 -3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8886 -3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4287 -2.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9414 -0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3491 0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4511 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1608 -0.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9188 0.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1467 2.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8830 2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8371 3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9615 3.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 30 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 37 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 19 1 1 0 0 0
+ 7 9 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 16 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+M END
+> <cdk:Title>
+101705400
+
+> <PUBCHEM_COMPOUND_CID>
+101705400
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+389
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAYAoQAGUAAH4ACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-(hydroxymethyl)-2-butenoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylolbut-2-enoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO4/c1-2-9(7-15)13(17)18-8-10-3-5-14-6-4-11(16)12(10)14/h2-3,11-12,15-16H,4-8H2,1H3/b9-2-/t11-,12-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OSEKQYAXMHZCIR-YHILQYHNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.8
+
+> <PUBCHEM_EXACT_MASS>
+253.131408
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+253.29426
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(CO)C(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/CO)\C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+253.131408
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 66 19 5
+
+$$$$
+101705715
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 -0.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 1.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 0.7195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 -2.3606 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 -1.3606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 -1.0516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 -1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 -2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 -1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 -2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 -1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 2.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 -0.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 -0.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 -1.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 -2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 -2.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 -3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 -3.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 -2.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 -1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 0.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -0.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 1.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 2.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 2.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6063 0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3639 -0.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 2.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 2.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 2.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3614 2.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8818 1.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 2.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6261 3.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 1 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 21 1 0 0 0 0
+ 5 49 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 2 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M END
+> <cdk:Title>
+101705715
+
+> <PUBCHEM_COMPOUND_CID>
+101705715
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAYAoQAHUAAH4ACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-(hydroxymethyl)-2-butenoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylolbut-2-enoic acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4+,13-5+/t15-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GOENJWUGVSLZDQ-OENGBDBQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 57 25 6
+
+$$$$
+101779180
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 4.5981 0.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9412 2.7499 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7320 1.7781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5981 1.2781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3351 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9300 2.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4456 1.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8510 1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7071 -1.9290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.7071 -1.9290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0731 -0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2071 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2071 -2.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3244 -2.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0736 0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3070 2.5142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3750 0.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7005 1.4443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8716 2.2559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5196 3.0447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8012 3.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8910 1.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9345 2.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0708 0.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0781 -0.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4766 0.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3271 -1.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 20 47 1 0 0 0 0
+M END
+> <cdk:Title>
+101779180
+
+> <PUBCHEM_COMPOUND_CID>
+101779180
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+415
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCAAMABACAAiBCAACAAAAgAAAACAAIAAgCBAIAoQAHEAAGwACYIAPQYAgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO2/c1-4-14-11-20-16-6-8-18-7-5-15(17(16)18)10-19-9-12(2)13(14)3/h4-5,12-13,16-17H,6-11H2,1-3H3/b14-4+/t12-,13+,16-,17-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HCFYGEUUFZVRQS-HYOUPIDZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+277.204179
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+277.40178
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1COC2CCN3C2C(=CC3)COCC(C1C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H]1C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+21.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+277.204179
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 17 513 18 64 21 65 22 6
+
+$$$$
+101915797
+ CDK 0422161907
+
+ 67 68 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 67 1 0 0 0 0
+M END
+> <cdk:Title>
+101915797
+
+> <PUBCHEM_COMPOUND_CID>
+101915797
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+802
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetyloxy-2-[(1S)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H35NO8/c1-8-14(2)20(26)31-18-10-12-24-11-9-17(19(18)24)13-30-21(27)23(28,15(3)29-7)22(5,6)32-16(4)25/h8-9,15,18-19,28H,10-13H2,1-7H3/b14-8-/t15-,18-,19+,23-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XGLOPSNBSMBXSE-YELXYMKISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+453.236267
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H35NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+453.5259
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)OC(=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+112
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+453.236267
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 610 33 618 3 620 5 6
+
+$$$$
+101915798
+ CDK 0422161907
+
+ 55 56 0 0 0 0 0 0 0 0999 V2000
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+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+M END
+> <cdk:Title>
+101915798
+
+> <PUBCHEM_COMPOUND_CID>
+101915798
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+588
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO7/c1-11(24-5)18(23,17(3,4)22)16(21)25-10-13-6-8-19-9-7-14(15(13)19)26-12(2)20/h6,11,14-15,22-23H,7-10H2,1-5H3/t11-,14-,15?,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CPLWZJLNDZMNAX-JQIOZSMHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+371.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+371.42536
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)(C(C)(C)O)O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)(C(C)(C)O)O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+371.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 619 5 69 13 3
+
+$$$$
+101915799
+ CDK 0422161907
+
+ 68 69 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -3.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 -0.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8235 2.9015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 1.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0333 -0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -2.6458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 -1.6458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.3368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 -2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 -2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 -2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 0.9724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7406 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 1.9510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6473 0.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3439 0.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1557 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3224 0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 -0.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7065 -3.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 -3.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -2.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 -3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 -3.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 -2.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.3032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1319 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 0.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5976 1.9366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2009 2.7185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4189 2.3218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 -0.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 2.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 2.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 -0.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 1.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 1.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 1.9313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 1.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6171 4.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7416 4.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6942 3.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 0.6529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.2227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.1768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4503 0.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9291 0.9747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1946 1.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 6 0 0 0
+ 1 19 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 18 1 0 0 0 0
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+ 20 4 1 6 0 0 0
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+ 12 14 1 0 0 0 0
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+ 16 17 2 0 0 0 0
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+ 18 43 1 0 0 0 0
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+ 20 23 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 45 1 0 0 0 0
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+ 24 29 2 0 0 0 0
+ 25 47 1 0 0 0 0
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+ 25 49 1 0 0 0 0
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+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 29 32 1 0 0 0 0
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+ 30 33 1 0 0 0 0
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+ 32 63 1 0 0 0 0
+ 32 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+ 33 66 1 0 0 0 0
+ 33 67 1 0 0 0 0
+ 33 68 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+101915799
+
+> <PUBCHEM_COMPOUND_CID>
+101915799
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+849
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-acetyloxy-2-[(1S)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H35NO9/c1-8-14(2)20(26)32-18-10-12-24(29)11-9-17(19(18)24)13-31-21(27)23(28,15(3)30-7)22(5,6)33-16(4)25/h8-9,15,18-19,28H,10-13H2,1-7H3/b14-8-/t15-,18-,19+,23-,24?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RNBFPTRMAOPUSS-NVIHOTDISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+469.231182
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H35NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+469.5253
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)OC(=O)C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)OC(=O)C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+126
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+469.231182
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 611 34 610 2 320 4 623 7 6
+
+$$$$
+101949642
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 2.0000 -0.8325 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5197 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0598 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0995 -2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4719 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8070 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9258 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3665 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3665 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5197 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8252 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3466 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3019 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5197 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3665 -1.2808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6730 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9102 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 3.6730 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3664 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0598 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6396 -2.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3665 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3516 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3739 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5608 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7939 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9828 -2.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8386 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0600 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9034 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5302 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0010 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8997 -2.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5197 -3.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1397 -2.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9864 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3664 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7464 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1992 -1.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9691 -2.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1317 -2.2332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2840 -3.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1475 -2.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3616 -2.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+M END
+> <cdk:Title>
+101949642
+
+> <PUBCHEM_COMPOUND_CID>
+101949642
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+639
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgIACAAADX/hgEYCCAMABgCIAiDSCAKAAAAgAAAACAFIAwgDBBIBoQAHUAAGwACbIAPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H26ClNO6/c1-10-11(2)18(24,9-19)16(22)26-13-5-7-20-6-4-12(14(13)20)8-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PQVSFJDPIWTHNX-YLFNNMARSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+387.144865
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H26ClNO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+387.85514
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(CCl)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@H]([C@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)(CCl)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+387.144865
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 515 22 516 23 517 4 619 5 69 27 5
+
+$$$$
+102004942
+ CDK 0422161907
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8496 -2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4969 -3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6117 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4045 3.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0243 3.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3914 4.2313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7846 3.5984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9133 -2.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4769 -3.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2319 -2.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6573 -3.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 50 1 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 24 1 0 0 0 0
+ 7 54 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 1 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 25 1 1 0 0 0
+ 20 41 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 26 2 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+102004942
+
+> <PUBCHEM_COMPOUND_CID>
+102004942
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+717
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24H,6-11H2,1-3H3/b13-4-/t12-,15-,18-,19?,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SORBEBSFUNUXGW-XDIYXNJNSA-N
+
+> <PUBCHEM_EXACT_MASS>
+381.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.42018
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)[O-])C)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)[O-])C)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+116
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 30 59 2 320 25 519 5 68 15 3
+
+$$$$
+102064908
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 8.4598 -3.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7167 -0.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -0.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7265 0.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 2.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5817 1.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4598 -2.4724 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4598 -1.4724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4060 -1.1677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4060 -2.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9897 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 -2.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 -1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9210 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 1.1545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1424 2.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 1.3624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.3992 2.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0934 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 2.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 3.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4609 -0.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9686 -0.7284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1550 -3.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9434 -3.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 -2.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 -1.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9718 -3.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7610 -3.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3010 -1.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8137 -0.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2214 0.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3234 -0.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2713 2.7391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3498 1.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2850 1.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6831 2.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8141 3.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9385 3.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9844 2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9018 3.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8264 1.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8723 0.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7479 0.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1369 -0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 3.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 4.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 3.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 10 2 1 6 0 0 0
+ 2 37 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 49 1 0 0 0 0
+ 20 5 1 6 0 0 0
+ 5 24 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 26 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+102064908
+
+> <PUBCHEM_COMPOUND_CID>
+102064908
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO7/c1-10(2)17(22,11(3)25-12(4)19)16(21)24-9-13-5-7-18(23)8-6-14(20)15(13)18/h5,10-11,14-15,20,22H,6-9H2,1-4H3/t11-,14+,15+,17+,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PDTXPVYQALLBPN-KQKJURRQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+357.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+357.39878
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+357.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 310 2 617 4 520 5 69 26 5
+
+$$$$
+102090418
+ CDK 0422161907
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.7734 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.8015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.3015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.9056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.9056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+M END
+> <cdk:Title>
+102090418
+
+> <PUBCHEM_COMPOUND_CID>
+102090418
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+502
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQAHUAAGwACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H21NO5/c1-9-7-12(17)21-11-4-6-16-5-3-10(13(11)16)8-20-14(18)15(9,2)19/h3,9,11,13,19H,4-8H2,1-2H3/t9-,11+,13+,15+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GCZHGOLJMYRJHB-AGNJHWRGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+295.141973
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H21NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+295.33094
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+295.141973
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 20 616 3 57 22 68 23 6
+
+$$$$
+102092537
+ CDK 0422161907
+
+ 50 53 0 0 0 0 0 0 0 0999 V2000
+ 6.3948 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 45 1 0 0 0 0
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+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+102092537
+
+> <PUBCHEM_COMPOUND_CID>
+102092537
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+662
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-16-8-13(20)24-12-5-7-19-6-4-11(14(12)19)9-23-15(21)18(3,25-16)17(2,22)10-16/h4,12,14,22H,5-10H2,1-3H3/t12-,14-,16-,17+,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GWTBIOYPNDRFRJ-FOJZWHKLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC12CC(=O)OC3CCN4C3C(=CC4)COC(=O)C(O1)(C(C2)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@]12CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@](O1)([C@@](C2)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 21 612 28 613 29 68 3 59 20 6
+
+$$$$
+102115589
+ CDK 0422161907
+
+ 69 72 0 0 0 0 0 0 0 0999 V2000
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+ 32 69 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+102115589
+
+> <PUBCHEM_COMPOUND_CID>
+102115589
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+744
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB7OAAAAAAAAAAAAAAAAAAAAWLFiAAAAAAAAAAWIAABgAAAHgAACAAADXzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bJgLNvbA8ZGGUAhn4AHb+Afw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S)-7-hydroxy-4-[[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [(7S)-7-hydroxy-4-[[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S)-7-hydroxy-4-[[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S)-7-oxidanyl-4-[[(7S)-7-oxidanyl-6,7-dihydro-5H-pyrrolizin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S)-7-hydroxy-4-[[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H37N2O6/c1-15(2)24(30,16(3)31-4)23(29)32-14-18-7-11-26(12-8-20(28)22(18)26)13-17-5-9-25-10-6-19(27)21(17)25/h5,7,9,15-16,19-20,22,27-28,30H,6,8,10-14H2,1-4H3/q+1/t16?,19-,20-,22?,24?,26?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SRKOVSFFLQJSGJ-QBCAPSLVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+449.265162
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H37N2O6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+449.56038
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)CC3=C4C(CCN4C=C3)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1[C@H](CC2)O)CC3=C4[C@H](CCN4C=C3)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+101
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+449.265162
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 517 19 817 20 820 24 828 31 321 3 626 4 37 14 38 19 88 24 89 15 3
+
+$$$$
+102115628
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
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+ 28 59 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+102115628
+
+> <PUBCHEM_COMPOUND_CID>
+102115628
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+659
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCACAAAAgAAAgCAEIAEgCFBYAoQAGUAAH4ACYIYPYZAgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methyl-1-oxobut-2-enoxy]pentanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxypentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3S)-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-oxidanyl-pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-valeric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-5-12(2)19(24)27-10-13(3)18(23)14(4)20(25)28-11-15-6-8-21(26)9-7-16(22)17(15)21/h5-6,13-14,16-18,22-23H,7-11H2,1-4H3/b12-5+/t13?,14-,16-,17-,18+,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BIKQEQZZNGCJDA-KSIKZPOJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC(C)C(C(C)C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OCC(C)[C@@H]([C@@H](C)C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 317 21 610 2 620 23 319 4 69 29 5
+
+$$$$
+102122201
+ CDK 0422161907
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+102122201
+
+> <PUBCHEM_COMPOUND_CID>
+102122201
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+546
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQQGUAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-acetoxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-acetyloxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-acetyloxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-acetyloxy-2-[(1R)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2-acetoxy-2-isopropyl-3-methoxy-butyric acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-11(2)18(12(3)23-5,25-13(4)20)17(22)24-10-14-6-8-19-9-7-15(21)16(14)19/h6,11-12,15-16,21H,7-10H2,1-5H3/t12-,15+,16-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UEMPPXSRXKNHHB-UOUZQGKXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)OC(=O)C)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 516 3 618 4 58 26 5
+
+$$$$
+102144111
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0754 3.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6501 -2.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 -3.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.8899 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.9122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.4234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0765 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 2.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.5096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6842 -2.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3914 -3.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0985 -3.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 1.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.7523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.9270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.5534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -1.9845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -1.9845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0853 -2.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5237 -3.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2831 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 0.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.2892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6601 -4.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5369 -4.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5369 -3.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 27 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 30 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 24 2 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 25 2 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+102144111
+
+> <PUBCHEM_COMPOUND_CID>
+102144111
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+798
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAEAAAADHzhgAYCCAMQBACIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQQHEAAGwACaIYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H25NO7/c1-5-14-10-12(2)20(4,28-13(3)22)19(24)26-11-15-6-8-21(25)9-7-16(17(15)21)27-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5+/t16-,17-,20-,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VUEKZTPMPCTKDK-NWJHJTGTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+391.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+391.415
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+97
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+391.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 58 2 319 5 69 29 5
+
+$$$$
+102207572
+ CDK 0422161907
+
+ 64 65 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 1.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 2.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0333 -0.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -2.6191 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 -1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.3101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 -2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 -2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 0.9991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.6976 1.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 1.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8235 2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3439 0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3224 0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 -0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -1.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 -3.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 -3.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 -3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 -3.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 -2.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0514 1.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5976 1.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2009 2.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4189 2.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 0.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 0.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4128 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0161 3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2342 3.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 -0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4345 2.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 1.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 2.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 1.9579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 1.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4503 0.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9291 1.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1946 1.4801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 0.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.1502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 1 0 0 0
+ 1 22 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 18 3 1 6 0 0 0
+ 3 53 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 27 1 0 0 0 0
+ 21 5 1 1 0 0 0
+ 5 54 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 22 2 0 0 0 0
+ 8 27 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 32 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 26 29 2 0 0 0 0
+ 27 30 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 30 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+ 31 63 1 0 0 0 0
+ 31 64 1 0 0 0 0
+M END
+> <cdk:Title>
+102207572
+
+> <PUBCHEM_COMPOUND_CID>
+102207572
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+786
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetyloxy-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO8/c1-7-13(2)19(26)30-17-9-11-23-10-8-16(18(17)23)12-29-20(27)22(28,14(3)24)21(5,6)31-15(4)25/h7-8,14,17-18,24,28H,9-12H2,1-6H3/b13-7-/t14-,17+,18+,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DWAASBISGDIOEI-LETYWTNCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+439.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.49932
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)OC(=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 510 32 618 3 621 5 5
+
+$$$$
+102228697
+ CDK 0422161907
+
+ 69 70 0 0 0 0 0 0 0 0999 V2000
+ 4.9814 0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 68 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+102228697
+
+> <PUBCHEM_COMPOUND_CID>
+102228697
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+754
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-1-oxobutoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-[2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H37NO9/c1-12(2)21(28,14(5)24)19(26)31-11-16-7-9-23(30)10-8-17(18(16)23)32-20(27)22(29,13(3)4)15(6)25/h7,12-15,17-18,24-25,28-29H,8-11H2,1-6H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JOXYCJBGFZZTJW-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+459.246832
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H37NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+459.53048
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(C)C)(C(C)O)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(C)C)(C(C)O)O)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+152
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+459.246832
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+7
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 311 16 310 2 320 4 322 6 323 7 328 9 3
+
+$$$$
+102228698
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
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+ 4.9074 -1.1323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 10 1 1 1 0 0 0
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+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+102228698
+
+> <PUBCHEM_COMPOUND_CID>
+102228698
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8S)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8S)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8S)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8S)-7-acetyloxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8S)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15+,17+,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LQRKAEIDKZNCJO-KYIFEEORSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+357.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+357.39878
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)OC(=O)C)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+357.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 58 2 317 4 521 7 69 26 5
+
+$$$$
+102228699
+ CDK 0422161907
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 8.3972 -3.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.3972 -1.1139 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.3434 -0.8092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 23 45 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+102228699
+
+> <PUBCHEM_COMPOUND_CID>
+102228699
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+524
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPaQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3,4-trihydroxy-2,3-dimethyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3,4-trihydroxy-2,3-dimethylpentanoic acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3,4-trihydroxy-2,3-dimethylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dimethyl-2,3,4-tris(oxidanyl)pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3,4-trihydroxy-2,3-dimethyl-valeric acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO7/c1-9(17)14(2,20)15(3,21)13(19)23-8-10-4-6-16(22)7-5-11(18)12(10)16/h4,9,11-12,17-18,20-21H,5-8H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SQELQFHEBQYPIY-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-2.4
+
+> <PUBCHEM_EXACT_MASS>
+331.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+331.3615
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+125
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+331.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 310 2 317 4 318 5 320 6 39 14 3
+
+$$$$
+102445396
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
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+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+M END
+> <cdk:Title>
+102445396
+
+> <PUBCHEM_COMPOUND_CID>
+102445396
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+656
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgIACAAADX/hgEYCCAMABgCIAiDSCAKAAAAgAAAACAFIAwgDFBYBoQAHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H26ClNO7/c1-10-7-17(24,11(2)19)16(23)27-13-4-6-20-5-3-12(14(13)20)8-26-15(22)18(10,25)9-21/h3,10-11,13-14,21,24-25H,4-9H2,1-2H3/t10-,11-,13-,14-,17+,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CGCFGXYYCACKOW-MCCFIOHQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+403.13978
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H26ClNO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+403.85454
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(CO)O)(C(C)Cl)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(CO)O)([C@@H](C)Cl)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+403.13978
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+23 1 610 28 511 29 518 24 517 4 521 5 6
+
+$$$$
+102478913
+ CDK 0422161907
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 4 1
+M END
+> <cdk:Title>
+102478913
+
+> <PUBCHEM_COMPOUND_CID>
+102478913
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+440
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLEAAAsAAAAAAAQIAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAPEAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H20NO3/c1-3-10(2)14(16)17-8-11-4-6-15-7-5-12(13(11)15)18-9-15/h3-4,12-13H,5-9H2,1-2H3/q+1/b10-3-/t12-,13+,15?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LCJIMXGKKRDCFW-OUUXUBCUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+250.144319
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H20NO3+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+250.3135
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1=CC[N+]23C1C(CC2)OC3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)OCC1=CC[N+]23[C@H]1[C@H](CC2)OC3
+
+> <PUBCHEM_CACTVS_TPSA>
+35.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+250.144319
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 10 35 19 56 20 6
+
+$$$$
+102588230
+ CDK 0422161907
+
+ 59 61 0 0 0 0 0 0 0 0999 V2000
+ 4.2653 -0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1861 1.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7608 -0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2562 0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3391 2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4036 1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 -2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5254 -1.4778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9865 -1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 -1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 0.9413 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4716 -2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9292 1.2503 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.0552 -1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7823 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0499 1.1404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.8437 2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0714 0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0284 1.3467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.5880 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8932 2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6963 0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5265 -0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0127 -0.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 -1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 -2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0374 -3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8265 -3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 -3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 -3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2107 1.8027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6752 -1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7617 0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1684 -0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 1.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 1.2781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7784 0.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5138 0.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0363 1.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7159 2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6144 1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0858 3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3039 2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7006 1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0021 2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0495 3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1740 3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2348 0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1104 0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1578 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8455 -0.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9458 2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 18 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 24 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 22 5 1 1 0 0 0
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+ 25 6 1 6 0 0 0
+ 6 59 1 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 17 2 0 0 0 0
+ 13 19 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 26 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 25 28 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+102588230
+
+> <PUBCHEM_COMPOUND_CID>
+102588230
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+678
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQQHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-[[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2,3-dimethyloxirane-2-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dimethyl-2-oxiranecarboxylic acid [(1R,8R)-7-[[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-1-oxobutoxy]methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-[[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2,3-dimethyloxirane-2-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-[[(2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2,3-dimethyloxirane-2-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dimethyloxirane-2-carboxylic acid [(1R,8R)-7-[[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-11(2)20(25,12(3)22)18(24)26-10-14-6-8-21-9-7-15(16(14)21)27-17(23)19(5)13(4)28-19/h6,11-13,15-16,22,25H,7-10H2,1-5H3/t12-,13?,15-,16-,19?,20+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BWOZGTYKNKJGQD-BCPHVNJUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(O1)(C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(O1)(C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+109
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 514 20 316 21 322 5 525 6 69 29 6
+
+$$$$
+118701696
+ CDK 0422161907
+
+ 64 66 0 0 0 0 0 0 0 0999 V2000
+ 4.3958 -0.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1279 -2.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 0.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5207 2.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2868 0.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5298 1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 -2.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5836 -1.9808 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -1.6761 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -0.6761 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.5836 -0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3958 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8898 -2.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8921 -3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 1.3239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.3958 0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 -0.6761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6883 2.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1279 0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 -0.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0280 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6921 2.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1109 3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7260 -0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7303 -2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3209 -0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4642 -2.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4642 -0.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8346 0.1955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0462 -0.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5391 -0.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5391 -1.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2787 -3.0462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9092 -3.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1730 -3.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6604 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8633 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3327 2.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7294 0.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5264 0.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3969 0.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4664 -1.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6381 2.6735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0745 2.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7462 1.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6728 2.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3729 3.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5490 3.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1196 2.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1314 -1.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5698 -2.6445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3292 -2.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7593 0.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8825 0.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8825 -0.6662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4160 -1.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2629 -0.9861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0360 -0.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7252 0.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 17 1 0 0 0 0
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+ 3 26 1 0 0 0 0
+ 18 4 1 6 0 0 0
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+ 7 25 2 0 0 0 0
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+ 10 14 1 0 0 0 0
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+ 13 37 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
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+ 21 43 1 0 0 0 0
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+ 22 45 1 0 0 0 0
+ 23 29 1 6 0 0 0
+ 23 46 1 0 0 0 0
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+ 24 47 1 0 0 0 0
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+ 27 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+ 29 63 1 0 0 0 0
+ 30 55 1 0 0 0 0
+ 30 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+M END
+> <cdk:Title>
+118701696
+
+> <PUBCHEM_COMPOUND_CID>
+118701696
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+778
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/t14-,16?,18?,21+,22+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MPPSDVYCCOJJIB-MQKODOIVSA-N
+
+> <PUBCHEM_EXACT_MASS>
+439.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.49932
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)(C(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@](C(=O)OCC2=CCN3C2C(CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 14 311 12 323 29 618 4 620 5 5
+
+$$$$
+5380224
+ CDK 0423162051
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5525 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 1.4826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7369 1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7369 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 44 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+M END
+> <cdk:Title>
+5380224
+
+> <PUBCHEM_COMPOUND_CID>
+5380224
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+421
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgBBBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3R)-2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO4/c1-11(2)16(19,12(3)20-4)15(18)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3/t12-,14+,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AORFDVNAPHMKAU-IVMMDQJWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+297.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+297.38988
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+59
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+297.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 2 6
+16 3 6
+6 22 6
+
+$$$$
+442706
+ CDK 0423162051
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
+ 5.1808 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4190 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.4826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3652 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.1444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.3523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8718 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3584 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.9026 3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 -2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+M END
+> <cdk:Title>
+442706
+
+> <PUBCHEM_COMPOUND_CID>
+442706
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+407
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgBFBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DRVWTOSBCBKXOR-WHOFXGATSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+283.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+283.3633
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+283.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 2 5
+16 3 5
+6 21 6
+
+$$$$
+32319
+ CDK 0423162051
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
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+ 7.4190 2.1371 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4190 1.1371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 3.5119 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 6 1
+M END
+> <cdk:Title>
+32319
+
+> <PUBCHEM_COMPOUND_CID>
+32319
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+449
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgBFBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(4R)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(4R)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(4R)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(4R)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(4R)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13?,15?,16+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZKRKVSLSTMOPAL-SXSDBLRQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+299.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+299.3627
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1CCC2)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H](C(C(C)C)(C(=O)OCC1=CC[N@+]2(C1CCC2)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+84.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+299.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 5
+15 16 3
+18 4 5
+7 22 3
+
+$$$$
+158633
+ CDK 0423162051
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5525 0.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 0.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7301 -2.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 -1.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 2.7858 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 1.7858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7369 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7369 3.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 1.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.8411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.0490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4732 -1.8193 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 -2.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7918 0.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 0.9142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 1.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 3.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 3.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 1.8711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 2.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0918 3.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3027 3.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6319 2.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5523 -0.0939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1446 0.4395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5498 -0.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6648 -1.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -2.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -2.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 0.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 0.1549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -0.7207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2327 -2.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6159 -1.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4678 0.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.3369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8590 -3.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 44 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 48 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
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+ 7 23 1 0 0 0 0
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+ 8 25 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+M END
+> <cdk:Title>
+158633
+
+> <PUBCHEM_COMPOUND_CID>
+158633
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+423
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgBFBYAoQAGUAAHoACLIAOYQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoic acid 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-valeric acid 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,18,20H,4-6,8-10H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WNDKUMUAOQFAGL-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+297.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+297.38988
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+297.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 17 3
+15 34 3
+16 35 3
+6 22 3
+
+$$$$
+190040
+ CDK 0423162051
+
+ 55 56 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7265 0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5817 -1.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1973 0.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4598 2.8179 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4598 1.8179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4060 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4060 3.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9897 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9210 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1424 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.0169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9126 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3992 -2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0934 -2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1966 1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6661 1.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4609 0.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1550 0.9463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9434 1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9434 3.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1550 3.6896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 1.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 2.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7610 3.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9718 3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3010 2.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2214 -0.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8137 0.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5527 -1.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3498 -1.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9018 -2.6858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6831 -2.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9844 -1.9956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9385 -2.8712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8141 -2.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2850 -1.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7479 0.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8723 0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8264 -0.6886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2135 1.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9572 2.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1187 2.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -3.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -3.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 16 2 1 1 0 0 0
+ 2 23 1 0 0 0 0
+ 18 3 1 6 0 0 0
+ 3 24 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 23 2 0 0 0 0
+ 6 24 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 27 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+M END
+> <cdk:Title>
+190040
+
+> <PUBCHEM_COMPOUND_CID>
+190040
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+599
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgBBBYAoQQGEAAHoACKIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-acetoxy-2-[(1R)-1-acetoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-acetyloxy-2-[(1R)-1-acetyloxyethyl]-3-methylbutanoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-acetyloxy-2-[(1R)-1-acetyloxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-acetyloxy-2-[(1R)-1-acetyloxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-acetoxy-2-[(1R)-1-acetoxyethyl]-3-methyl-butyric acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO6/c1-12(2)19(26-15(5)22,13(3)25-14(4)21)18(23)24-11-16-8-10-20-9-6-7-17(16)20/h8,12-13,17H,6-7,9-11H2,1-5H3/t13-,17+,19+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+POAXFJFSZNEOSZ-FMEYXAORSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.7
+
+> <PUBCHEM_EXACT_MASS>
+367.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+367.43666
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1CCC2)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+367.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 2 5
+18 3 6
+8 27 6
+
+$$$$
+5352405
+ CDK 0423162051
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 5.0000 1.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+M END
+> <cdk:Title>
+5352405
+
+> <PUBCHEM_COMPOUND_CID>
+5352405
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+574
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAHEAAGgACYIYOQYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [6-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO4/c1-5-12(3)17(20)22-11-14-7-8-19-10-15(9-16(14)19)23-18(21)13(4)6-2/h5-7,15-16H,8-11H2,1-4H3/b12-5+,13-6+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DZFCQXQZVOHZEW-BYDSPXIWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.2
+
+> <PUBCHEM_EXACT_MASS>
+319.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+319.3954
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1=CCN2C1CC(C2)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OCC1=CCN2C1CC(C2)OC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+319.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 24 3
+8 27 3
+
+$$$$
+11723103
+ CDK 0423162051
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
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+ 7.7907 1.1371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 4.4732 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6180 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7918 0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0788 -0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 49 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 6 1
+M END
+> <cdk:Title>
+11723103
+
+> <PUBCHEM_COMPOUND_CID>
+11723103
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+464
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgBBBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(8S)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO5/c1-11(2)16(19,12(3)21-4)15(18)22-10-13-7-9-17(20)8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3/t12?,14-,16?,17?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JOPJYQKWCBEYGN-UGTVLFQMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+313.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.38928
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1CCC2)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+73.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 3
+15 16 3
+18 36 3
+7 23 6
+
+$$$$
+91747534
+ CDK 0423162051
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+ 5.2737 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2653 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8136 0.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3246 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6537 1.8649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 0.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8723 -0.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -2.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.8146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 12 2 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+M END
+> <cdk:Title>
+91747534
+
+> <PUBCHEM_COMPOUND_CID>
+91747534
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+307
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADCjhgAYCCAMABACIAiDSCACAAAAgAAAICAAIAEgABAIAoQAGEAAGgACIIYOQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-butenoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-but-2-enoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H17NO2/c1-2-4-12(14)15-9-10-6-8-13-7-3-5-11(10)13/h2,4,6,11H,3,5,7-9H2,1H3/b4-2+/t11-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KTHGVVZUCVCGKR-FWEMWIAWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+207.125929
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H17NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+207.26888
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=CC(=O)OCC1=CCN2C1CCC2
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/C(=O)OCC1=CCN2[C@H]1CCC2
+
+> <PUBCHEM_CACTVS_TPSA>
+29.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+207.125929
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+15
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 16 6
+
+$$$$
+91747615
+ CDK 0423162051
+
+ 69 70 0 0 0 0 0 0 0 0999 V2000
+ 5.9813 -2.4571 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -1.9977 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4514 -1.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8907 -1.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7688 2.9961 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7688 1.9961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.7151 1.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7151 3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2987 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8178 1.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8178 3.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.6309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.2300 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0356 0.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.8388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.5088 0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -0.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0845 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7787 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5112 -3.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1332 -2.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8293 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7702 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1861 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7700 1.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4640 1.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2524 1.3821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2524 3.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4640 3.8677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7595 2.0814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7595 2.9108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0700 3.8715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2808 3.6151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6100 2.4961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6252 0.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6589 -0.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5304 0.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1227 0.6497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1936 0.5557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2394 1.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3638 1.4772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2761 1.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4948 0.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8929 0.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0569 0.3192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1813 0.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1354 -0.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1579 -2.4529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3551 -1.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8047 -2.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6074 -3.3155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4618 -3.5128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9854 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8398 -3.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0370 -2.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5008 -1.4014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5796 -3.1048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3150 -3.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7925 -2.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 -0.8907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6413 -0.4131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1638 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.5992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 2 26 1 0 0 0 0
+ 2 27 1 0 0 0 0
+ 2 28 1 0 0 0 0
+ 14 3 1 6 0 0 0
+ 4 18 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 17 5 1 6 0 0 0
+ 6 19 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 29 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 30 1 0 0 0 0
+ 9 31 1 0 0 0 0
+ 10 11 1 0 0 0 0
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+ 10 33 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 12 15 2 0 0 0 0
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+ 13 15 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 20 48 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 23 57 1 0 0 0 0
+ 23 58 1 0 0 0 0
+ 23 59 1 0 0 0 0
+ 24 54 1 0 0 0 0
+ 24 55 1 0 0 0 0
+ 24 56 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 60 1 0 0 0 0
+ 26 67 1 0 0 0 0
+ 26 68 1 0 0 0 0
+ 26 69 1 0 0 0 0
+ 27 64 1 0 0 0 0
+ 27 65 1 0 0 0 0
+ 27 66 1 0 0 0 0
+ 28 61 1 0 0 0 0
+ 28 62 1 0 0 0 0
+ 28 63 1 0 0 0 0
+M END
+> <cdk:Title>
+91747615
+
+> <PUBCHEM_COMPOUND_CID>
+91747615
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+594
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAAgBBBYAoQAGEAAHoACKIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H41NO4Si2/c1-16(2)21(26-28(7,8)9,17(3)25-27(4,5)6)20(23)24-15-18-12-14-22-13-10-11-19(18)22/h12,16-17,19H,10-11,13-15H2,1-9H3/t17-,19+,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GHCRMXDRXVNYAI-LMNJBCLMSA-N
+
+> <PUBCHEM_EXACT_MASS>
+427.257412
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H41NO4Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+427.72554
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1CCC2)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+48
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+427.257412
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 3 6
+17 5 6
+8 29 6
+
+$$$$
+101044824
+ CDK 0423162051
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 5.6583 -0.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1632 -0.1428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 1.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5301 2.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0184 1.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8965 -2.7916 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.8965 -1.7916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.8428 -1.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8428 -3.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4264 -2.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 -1.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 -3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3577 -2.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6365 -0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 0.8353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3930 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5791 1.8135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3493 0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0840 1.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1851 0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2700 2.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7380 3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8976 -0.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3801 -1.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5917 -0.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5917 -3.6633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3801 -3.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 -2.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 -1.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4086 -3.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1977 -3.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7377 -2.2916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2504 -0.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6581 0.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0398 1.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6736 2.1859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8924 2.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 1.8027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5786 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0562 -0.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7916 -0.0638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8597 2.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0785 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6804 2.5729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6240 -0.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3445 2.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8669 3.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1316 3.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 15 2 1 1 0 0 0
+ 2 45 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 46 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 22 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 23 1 1 0 0 0
+ 8 10 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+M END
+> <cdk:Title>
+101044824
+
+> <PUBCHEM_COMPOUND_CID>
+101044824
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+462
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgBBBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butyric acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO5/c1-11(21-4)16(20,15(2,3)19)14(18)22-10-12-7-9-17-8-5-6-13(12)17/h7,11,13,19-20H,5-6,8-10H2,1-4H3/t11-,13+,16+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AKQZEFRALAUBFS-FFSVYQOJSA-N
+
+> <PUBCHEM_EXACT_MASS>
+313.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.38928
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1CCC2)(C(C)(C)O)O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)(C)O)O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+79.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 2 5
+17 4 5
+7 23 5
+
+$$$$
+101044825
+ CDK 0423162051
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
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+ 23 50 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+101044825
+
+> <PUBCHEM_COMPOUND_CID>
+101044825
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+505
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgBBBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(8S)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butyric acid [(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO6/c1-11(22-4)16(20,15(2,3)19)14(18)23-10-12-7-9-17(21)8-5-6-13(12)17/h7,11,13,19-20H,5-6,8-10H2,1-4H3/t11-,13+,16+,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HBLMREVMAXBIKQ-DYLCFMGLSA-N
+
+> <PUBCHEM_EXACT_MASS>
+329.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+329.38868
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CC[N+]2(C1CCC2)[O-])(C(C)(C)O)O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])(C(C)(C)O)O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+94.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+329.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 3
+16 3 5
+19 5 5
+8 24 5
+
+$$$$
+5281720
+ -OEChem-03271611242D
+
+ 50 52 0 1 0 0 0 0 0999 V2000
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+ 25 50 1 0 0 0 0
+M END
+> <PUBCHEM_COMPOUND_CID>
+5281720
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+642
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4-/t10-,13-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NPYPUYCITBTPSF-TZCAYXSXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(C(C3)O)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H]([C@@H](C3)O)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 5
+10 2 6
+17 4 6
+8 26 5
+9 27 5
+
+$$$$
+5459074
+ -OEChem-03271611302D
+
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+ 23 45 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <PUBCHEM_COMPOUND_CID>
+5459074
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+642
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAAAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(25-16(11)21)15(20)14(12)19/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4+/t10-,13-,14?,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QBXXZMDYXQHARQ-VREGACOESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(C(C3)OC1=O)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3C2[C@@H]([C@@H](C3)OC1=O)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 6
+16 22 5
+9 2 5
+17 4 6
+8 26 3
+
+$$$$
+5281752
+ CDK 0331162006
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
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+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+M END
+> <cdk:Title>
+5281752
+
+> <PUBCHEM_COMPOUND_CID>
+5281752
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+652
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAG4ACLIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-6,7,14-trimethyl-7-oxidanyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HPDHKHMHQGCNPE-QLJRNOHWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+365.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.42078
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 5
+11 30 6
+8 13 5
+
+$$$$
+5284440
+ CDK 0331162006
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
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+ 5.2418 -1.5635 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
+> <cdk:Title>
+5284440
+
+> <PUBCHEM_COMPOUND_CID>
+5284440
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+690
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,3'R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,3'R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,3'R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,3'R,6R,7R,11Z)-3',6,7,14-tetramethyl-7-oxidanyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,3'R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CZQLULNMKQAIQL-FOUXODHOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+381.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.42018
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1CC2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 15 5
+12 16 5
+18 41 6
+14 3 5
+9 11 3
+
+$$$$
+5281740
+ CDK 0331162006
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 2.4919 -0.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7402 -1.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4970 -1.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1229 1.5588 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4158 0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1229 1.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -0.1483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8300 0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1229 -0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1229 -0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8300 -0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5056 2.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5056 -1.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1058 1.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8169 0.6912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2833 2.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5859 1.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2948 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4288 0.6912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1400 1.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4028 -0.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0784 2.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7428 3.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9327 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9002 -1.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5326 -2.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7343 -2.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 27 1 0 0 0 0
+ 2 9 2 0 0 0 0
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+ 11 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 13 26 1 0 0 0 0
+M END
+> <cdk:Title>
+5281740
+
+> <PUBCHEM_COMPOUND_CID>
+5281740
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+225
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADBThgAYCAAMAAgCIAqBSAAKAAAAgAAAACAFIAEgAFBYAgQAEUAAG4ACIEYPUQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(4R,6Z)-4-hydroxy-6-(hydroxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(4R,6Z)-4-hydroxy-6-(hydroxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_NAME>
+(4R,6Z)-4-hydroxy-6-(hydroxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(4R,6Z)-6-(hydroxymethyl)-1-methyl-4-oxidanyl-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(4R,6Z)-4-hydroxy-1-methyl-6-methylol-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C9H15NO3/c1-10-4-2-7(6-11)9(13)8(12)3-5-10/h2,8,11-12H,3-6H2,1H3/b7-2-/t8-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GRAGROPQORVALZ-VKWJFSHESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+185.105193
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C9H15NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+185.2203
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CN1CCC(C(=O)C(=CC1)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CN1CC[C@H](C(=O)/C(=C\C1)/CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+60.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+185.105193
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+8
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 6
+
+$$$$
+6441254
+ CDK 0331162006
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
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+ 5.1806 0.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6730 -0.2113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+M END
+> <cdk:Title>
+6441254
+
+> <PUBCHEM_COMPOUND_CID>
+6441254
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+771
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAG4ACLIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(2E)-2-[(1R,6R,7R,11Z)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(2E)-2-[(1R,6R,7R,11Z)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(2E)-2-[(1R,6R,7R,11Z)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(2E)-2-[(1R,6R,7R,11Z)-6,7,14-trimethyl-7-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(2E)-2-[(1R,6R,7R,11Z)-7-hydroxy-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO8/c1-13-11-15(7-10-28-14(2)23)19(25)30-17-6-9-22(4)8-5-16(18(17)24)12-29-20(26)21(13,3)27/h5,7,13,17,27H,6,8-12H2,1-4H3/b15-7+,16-5-/t13-,17-,21-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VSDQPXFTDJVJID-BCPVGGSJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+423.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+423.45686
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CCOC(=O)C)C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\COC(=O)C)/C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+119
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+423.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 6
+10 14 5
+13 34 6
+
+$$$$
+22310115
+ CDK 0331162006
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
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+ 2.0000 1.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7424 -2.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8694 3.0805 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.7765 -0.9307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.5176 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2247 0.7424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7424 -1.1895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2247 0.7424 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.0694 -1.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9659 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2424 -2.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4495 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6309 -1.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 62 1 0 0 0 0
+M END
+> <cdk:Title>
+22310115
+
+> <PUBCHEM_COMPOUND_CID>
+22310115
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+779
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(4S,6R,7S,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(4S,6R,7S,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(4S,6R,7S,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(4S,6R,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-4-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(4S,6R,7S,11Z)-4-hydroxy-4-(1-hydroxyethyl)-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13?,16?,20+,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MPJBVZKNLCGQHF-GYMSSJSISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+441.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+441.47214
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@](C(=O)OC2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+140
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+441.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 1 5
+11 16 6
+13 2 6
+20 24 3
+15 5 3
+
+$$$$
+12041879
+ CDK 0331162006
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+12041879
+
+> <PUBCHEM_COMPOUND_CID>
+12041879
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+669
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4Z,6R,7S,11Z)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4Z,6R,7S,11Z)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4Z,6R,7S,11Z)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4Z,6R,7S,11Z)-4-ethylidene-7-(hydroxymethyl)-6,14-dimethyl-7-oxidanyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4Z,6R,7S,11Z)-4-ethylidene-7-hydroxy-6,14-dimethyl-7-methylol-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO7/c1-4-13-9-12(2)19(25,11-21)18(24)26-10-14-5-7-20(3)8-6-15(16(14)22)27-17(13)23/h4-5,12,15,21,25H,6-11H2,1-3H3/b13-4-,14-5-/t12-,15-,19-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FKDPVQYTQVJUGD-HUCHPOGGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+381.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.42018
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+113
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 5
+13 34 6
+9 12 5
+
+$$$$
+44559774
+ CDK 0331162006
+
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+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+M END
+> <cdk:Title>
+44559774
+
+> <PUBCHEM_COMPOUND_CID>
+44559774
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+669
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAG4ACLMYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4E,6R,7R,11Z)-7-hydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4E,6R,7R,11Z)-7-hydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4E,6R,7R,11Z)-7-hydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4E,6R,7R,11Z)-6,7,14-trimethyl-7-oxidanyl-4-(2-oxidanylethylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4E,6R,7R,11Z)-7-hydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO7/c1-12-10-13(6-9-21)17(23)27-15-5-8-20(3)7-4-14(16(15)22)11-26-18(24)19(12,2)25/h4,6,12,15,21,25H,5,7-11H2,1-3H3/b13-6+,14-4-/t12-,15-,19-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DJXQRYTVVBNRKB-XVBFEBCMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+381.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.42018
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CCO)C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+113
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+12 31 6
+9 13 5
+
+$$$$
+59827871
+ CDK 0331162006
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
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+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+M END
+> <cdk:Title>
+59827871
+
+> <PUBCHEM_COMPOUND_CID>
+59827871
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+684
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAAD1ThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPc7HzPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO6/c1-12-10-20(13(2)27-20)18(24)26-15-7-9-21(5)8-6-14(16(15)22)11-25-17(23)19(12,3)4/h6,12-13,15H,7-11H2,1-5H3/b14-6-/t12-,13+,15+,20+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RSJICJLNYMBWLX-KNVKISDJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+379.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+379.44736
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)C1(C)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+85.4
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+379.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+11 15 6
+19 44 6
+9 14 5
+
+$$$$
+119243
+ CDK 0331162006
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
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+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
+> <cdk:Title>
+119243
+
+> <PUBCHEM_COMPOUND_CID>
+119243
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+690
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,3'S,4S,6R,7R)-7-hydroxy-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,3'S,4S,6R,7R)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,3'S,4S,6R,7R)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,3'S,4S,6R,7R)-3',6,7,14-tetramethyl-7-oxidanyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,3'S,4S,6R,7R)-7-hydroxy-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/t11-,12+,14-,18-,19+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CZQLULNMKQAIQL-GFRIEMEDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+381.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.42018
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN(CC=C(C3=O)COC(=O)[C@]1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 5
+10 15 5
+12 16 5
+18 41 6
+23 26 1
+14 3 5
+
+$$$$
+526538
+ CDK 0331162006
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
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+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+M END
+> <cdk:Title>
+526538
+
+> <PUBCHEM_COMPOUND_CID>
+526538
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+754
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl) acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid (4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl) ester
+
+> <PUBCHEM_IUPAC_NAME>
+(4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl) acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid (4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl) ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZOIAVVNLMDKOIV-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+407.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+407.45746
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+407.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 13 3
+14 39 3
+17 25 1
+19 24 1
+9 12 3
+
+$$$$
+3713463
+ CDK 0331162006
+
+ 57 58 0 0 0 0 0 0 0 0999 V2000
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+ 7.5799 2.0812 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5688 -2.0118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 3.3100 -1.0459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2418 -0.5635 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.8617 -2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+3713463
+
+> <PUBCHEM_COMPOUND_CID>
+3713463
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+677
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+4,7-dihydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+4,7-dihydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+4,7-dihydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+4-(1-hydroxyethyl)-6,7,14-trimethyl-4,7-bis(oxidanyl)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+4,7-dihydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO8/c1-11-9-19(26,12(2)21)17(24)28-14-6-8-20(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,21,25-26H,6-10H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OCDRLZFZBHZTKQ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+399.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+399.43546
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+134
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+399.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 3
+10 29 3
+13 17 3
+14 32 3
+18 39 3
+24 27 1
+
+$$$$
+4095226
+ CDK 0331162006
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
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+ 30 59 1 0 0 0 0
+M END
+> <cdk:Title>
+4095226
+
+> <PUBCHEM_COMPOUND_CID>
+4095226
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+823
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADlThgAYCCAMABACIAqDSCAKAAAAgAAAICAFIAEgJBBYAoQQGEAAG4ACKoYPUQAAJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(6,6,7,14-tetramethyl-3,8,17-trioxo-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl) acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid (4-ethenyl-6,6,7,14-tetramethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl) ester
+
+> <PUBCHEM_IUPAC_NAME>
+(4-ethenyl-6,6,7,14-tetramethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl) acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[4-ethenyl-6,6,7,14-tetramethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid (3,8,17-triketo-6,6,7,14-tetramethyl-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl) ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H29NO7/c1-7-15-12-21(3,4)22(5,30-14(2)24)20(27)28-13-16-8-10-23(6)11-9-17(18(16)25)29-19(15)26/h7-8,12,17H,1,9-11,13H2,2-6H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZMAJIKNHOIKFQK-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.6
+
+> <PUBCHEM_EXACT_MASS>
+419.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+419.46816
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OC1(C(=O)OCC2=CCN(CCC(C2=O)OC(=O)C(=CC1(C)C)C=C)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OC1(C(=O)OCC2=CCN(CCC(C2=O)OC(=O)C(=CC1(C)C)C=C)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+419.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 14 3
+13 18 1
+16 41 3
+20 24 1
+
+$$$$
+5281726
+ CDK 0331162006
+
+ 61 62 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+5281726
+
+> <PUBCHEM_COMPOUND_CID>
+5281726
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+783
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgIACAAADVfhgEYCCAMABgCIAqDSCAKAAAAgAAAACAFIA0gBBBYBoQQGUAAG4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4R,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4R,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4R,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4R,6R,7R,11Z)-4-[(1R)-1-chloranylethyl]-6,7,14-trimethyl-4-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4R,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H30ClNO8/c1-12-10-21(28,13(2)22)19(27)30-16-7-9-23(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,28H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VGRSISYREBBIAL-XAHVSKGQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+459.165995
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H30ClNO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+459.9178
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)Cl)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)([C@@H](C)Cl)O
+
+> <PUBCHEM_CACTVS_TPSA>
+119
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+459.165995
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 1 5
+11 16 5
+14 2 5
+20 42 6
+13 3 5
+
+$$$$
+5284370
+ CDK 0331162006
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
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+ 28 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+M END
+> <cdk:Title>
+5284370
+
+> <PUBCHEM_COMPOUND_CID>
+5284370
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+782
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAICAFIAEgJBBYAoQQGEAAG4ACKoYPUQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4Z,6R,7S,11Z)-6,7,14-trimethyl-3,8,17-trioxo-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4Z,6R,7S,11Z)-3,8,17-triketo-6,7,14-trimethyl-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7-/t13-,17-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LIEIOJNANXUNDT-WIOQBUNOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+405.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+405.44158
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C=C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)C=C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1/C=C(\C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)/C=C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+405.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+10 20 6
+11 31 6
+
+$$$$
+6324941
+ CDK 0331162006
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
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+ 29 56 1 0 0 0 0
+M END
+> <cdk:Title>
+6324941
+
+> <PUBCHEM_COMPOUND_CID>
+6324941
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+782
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAICAFIAEgJBBYAoQQGEAAG4ACKoYPUQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(4Z,6R,7S,11Z)-6,7,14-trimethyl-3,8,17-trioxo-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(4Z,6R,7S,11Z)-3,8,17-triketo-6,7,14-trimethyl-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7-/t13-,17?,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LIEIOJNANXUNDT-OVQQOYMOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+405.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+405.44158
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C=C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)C=C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1/C=C(\C(=O)OC2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)/C=C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+405.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 5
+10 20 5
+11 31 3
+
+$$$$
+6428023
+ CDK 0331162006
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
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+ 29 58 1 0 0 0 0
+M END
+> <cdk:Title>
+6428023
+
+> <PUBCHEM_COMPOUND_CID>
+6428023
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+754
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,4Z,6S,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1S,4Z,6S,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,4Z,6S,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,4Z,6S,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1S,4Z,6S,7S,11Z)-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6-,16-7-/t13-,17-,21-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZOIAVVNLMDKOIV-ZLGRCFMTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+407.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+407.45746
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@@H]([C@](C(=O)OC/C/2=C/CN(CC[C@@H](C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+407.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+14 39 5
+9 12 6
+
+$$$$
+6440206
+ CDK 0331162006
+
+ 59 61 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+6440206
+
+> <PUBCHEM_COMPOUND_CID>
+6440206
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+792
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-7-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-tris(oxidanylidene)spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,3'R,4R,6R,7R,11Z)-3,8,17-triketo-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RNNVXCSFOWGBQP-MWTIQZJTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+423.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+423.45686
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+112
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+423.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+11 16 5
+13 17 5
+20 44 6
+14 3 5
+
+$$$$
+6440207
+ CDK 0331162006
+
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+M END
+> <cdk:Title>
+6440207
+
+> <PUBCHEM_COMPOUND_CID>
+6440207
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+754
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4E,6R,7S,11Z)-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6+,16-7-/t13-,17-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZOIAVVNLMDKOIV-BPYQQJMWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+407.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+407.45746
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+407.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+14 39 6
+9 12 5
+
+$$$$
+6440919
+ CDK 0331162006
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+6440919
+
+> <PUBCHEM_COMPOUND_CID>
+6440919
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+754
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPUQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4Z,6R,7S,11Z)-4-ethyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4Z,6R,7S,11Z)-4-ethyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4Z,6R,7S,11Z)-4-ethyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4Z,6R,7S,11Z)-4-ethyl-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4Z,6R,7S,11Z)-4-ethyl-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h7,11,13,17H,6,8-10,12H2,1-5H3/b15-11-,16-7-/t13-,17-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OEMNKYLEGMAVOW-WIOQBUNOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+407.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+407.45746
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1=CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC/C/1=C/[C@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+407.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+10 16 6
+11 31 6
+
+$$$$
+6440920
+ CDK 0331162006
+
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+ 29 58 1 0 0 0 0
+M END
+> <cdk:Title>
+6440920
+
+> <PUBCHEM_COMPOUND_CID>
+6440920
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+754
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4Z,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4Z,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4Z,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4Z,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4Z,6R,7S,11Z)-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6-,16-7-/t13-,17-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZOIAVVNLMDKOIV-JNNPZHNTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+407.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+407.45746
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+407.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+14 39 6
+9 12 5
+
+$$$$
+6440921
+ CDK 0331162006
+
+ 59 61 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+6440921
+
+> <PUBCHEM_COMPOUND_CID>
+6440921
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+792
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,3'R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,3'R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-7-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,3'R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,3'R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-tris(oxidanylidene)spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,3'R,6R,7S,11Z)-3,8,17-triketo-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20+,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RNNVXCSFOWGBQP-LJUHYIOWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+423.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+423.45686
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1CC2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@@]1(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+112
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+423.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 12 3
+11 16 5
+13 17 5
+20 44 6
+14 3 6
+
+$$$$
+6441405
+ CDK 0331162006
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
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+ 31 62 1 0 0 0 0
+M END
+> <cdk:Title>
+6441405
+
+> <PUBCHEM_COMPOUND_CID>
+6441405
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+779
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,6R,7R,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-4-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13?,16-,20-,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MPJBVZKNLCGQHF-HOVRZMKWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+441.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+441.47214
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1CC(C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+140
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+441.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 1 5
+11 16 5
+15 35 3
+13 2 3
+20 42 6
+
+$$$$
+6442432
+ CDK 0331162006
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
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+ 28 56 1 0 0 0 0
+M END
+> <cdk:Title>
+6442432
+
+> <PUBCHEM_COMPOUND_CID>
+6442432
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+681
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgIACAAADVfhgEYCCAMABgCIAqDSCAKAAAAgAAAACAFIA0gBBBYBoQQGUAAG4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4S,6R,7R,11Z)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4S,6R,7R,11Z)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4S,6R,7R,11Z)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4S,6R,7R,11Z)-4-(1-chloroethyl)-6,7,14-trimethyl-4,7-bis(oxidanyl)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4S,6R,7R,11Z)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28ClNO7/c1-11-9-19(26,12(2)20)17(24)28-14-6-8-21(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,25-26H,6-10H2,1-4H3/b13-5-/t11-,12?,14-,18-,19-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OMHSMPLRLNEBIB-DZUVZQJCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+417.15543
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28ClNO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+417.88112
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)Cl)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)O)C)(C(C)Cl)O
+
+> <PUBCHEM_CACTVS_TPSA>
+113
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+417.15543
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 15 5
+14 32 3
+18 39 6
+12 2 6
+13 4 5
+
+$$$$
+10880125
+ CDK 0331162006
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
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+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+M END
+> <cdk:Title>
+10880125
+
+> <PUBCHEM_COMPOUND_CID>
+10880125
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+402
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADBThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgABBYAoQQGEAAG4ACIIYPUQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(4R,6Z)-4-acetoxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(4R,6Z)-4-acetyloxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(4R,6Z)-4-acetyloxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(4R,6Z)-4-acetyloxy-1-methyl-5-oxidanylidene-2,3,4,8-tetrahydroazocin-6-yl]methyl ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(4R,6Z)-4-acetoxy-5-keto-1-methyl-2,3,4,8-tetrahydroazocin-6-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO5/c1-9(15)18-8-11-4-6-14(3)7-5-12(13(11)17)19-10(2)16/h4,12H,5-8H2,1-3H3/b11-4-/t12-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XGRHQDJECKKFTJ-CSXHZRMWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+269.126323
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+269.29366
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OCC1=CCN(CCC(C1=O)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OC/C/1=C/CN(CC[C@H](C1=O)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+72.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+269.126323
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+
+$$$$
+11111309
+ CDK 0331162006
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
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+ 8.1960 2.3268 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4889 1.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4889 0.6197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1960 2.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9031 1.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1960 -0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1960 -0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9031 0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5787 3.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5787 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7716 0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8478 0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9528 -2.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0544 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7172 -0.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9442 -2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1305 0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11.5530 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.6057 -1.6307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2288 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4385 1.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3475 -2.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9798 -2.6851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1353 1.6865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 27 2 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
+> <cdk:Title>
+11111309
+
+> <PUBCHEM_COMPOUND_CID>
+11111309
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+478
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAQAAABQAAAHgAAAAAADBThmAYyAIMABACIAqBSAAKCAAAgAAAIiAFICMgIJjaAsRyGMAAm4AGIqYfUwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(6Z)-4-benzyloxy-6-(benzyloxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(6Z)-1-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_NAME>
+(6Z)-1-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(6Z)-1-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(6Z)-4-benzoxy-6-(benzoxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H27NO3/c1-24-14-12-21(18-26-16-19-8-4-2-5-9-19)23(25)22(13-15-24)27-17-20-10-6-3-7-11-20/h2-12,22H,13-18H2,1H3/b21-12-
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PSMVQZFPMODBHB-MTJSOVHGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
+
+> <PUBCHEM_EXACT_MASS>
+365.199094
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H27NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.46538
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CN1CCC(C(=O)C(=CC1)COCC2=CC=CC=C2)OCC3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CN1CCC(C(=O)/C(=C\C1)/COCC2=CC=CC=C2)OCC3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+38.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.199094
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 17 8
+15 18 8
+17 20 8
+18 21 8
+19 22 8
+19 23 8
+20 24 8
+21 24 8
+22 25 8
+23 26 8
+25 27 8
+26 27 8
+6 30 3
+
+$$$$
+12304138
+ CDK 0331162006
+
+ 55 56 0 0 0 0 0 0 0 0999 V2000
+ 4.7979 1.5869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1597 -2.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3120 -1.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1385 1.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8637 -2.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4394 -0.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9942 2.2520 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3801 -0.5861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6730 0.1210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6390 -1.5520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7222 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9318 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6503 -1.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4483 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6049 -1.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7638 1.3281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.1465 2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0704 2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1465 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.7014 2.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9996 -0.6131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2346 0.5594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1455 -0.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3048 0.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9342 0.9362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5572 -1.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7434 -2.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0656 2.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5318 2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4824 -2.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.9334 -0.8052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.1398 2.5207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1398 3.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+M END
+> <cdk:Title>
+12304138
+
+> <PUBCHEM_COMPOUND_CID>
+12304138
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+613
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAG4ACLIYPebhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,10Z)-6-hydroxy-4-isopropyl-5,6,13-trimethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,10Z)-6-hydroxy-5,6,13-trimethyl-4-propan-2-yl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,10Z)-6-hydroxy-5,6,13-trimethyl-4-propan-2-yl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,10Z)-5,6,13-trimethyl-6-oxidanyl-4-propan-2-yl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,10Z)-6-hydroxy-4-isopropyl-5,6,13-trimethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO6/c1-11(2)15-12(3)19(4,24)18(23)25-10-13-6-8-20(5)9-7-14(16(13)21)26-17(15)22/h6,11-12,14-15,24H,7-10H2,1-5H3/b13-6-/t12?,14-,15?,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MODJNYOZJNBECF-RFKTUILYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+367.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+367.43666
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)C(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)C1(C)O)C)C(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+367.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
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+1
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+> <PUBCHEM_BONDANNOTATIONS>
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+
+$$$$
+14313730
+ CDK 0331162006
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
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+ 27 54 1 0 0 0 0
+M CHG 1 4 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+14313730
+
+> <PUBCHEM_COMPOUND_CID>
+14313730
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+698
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAECAAADVThgAYCCAMQBgCIAqDSCAKAAAAgAAAgCAFIAEgBBBYAoQQGUAAG4ACLIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-14-oxido-2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-14-oxido-2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-14-oxido-2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-6,7,14-trimethyl-14-oxidanidyl-7-oxidanyl-2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-14-oxido-2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO7/c1-5-13-10-12(2)19(3,24)18(23)26-11-14-6-8-20(4,25)9-7-15(16(14)21)27-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RWDHULWQIQFQPE-SXSXMYPRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+381.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.42018
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+](CCC(C2=O)OC1=O)(C)[O-])(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/C[N+](CC[C@H](C2=O)OC1=O)(C)[O-])(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
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+
+> <PUBCHEM_BONDANNOTATIONS>
+10 20 5
+13 33 6
+12 3 5
+8 4 3
+
+$$$$
+21606532
+ CDK 0331162006
+
+ 64 65 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+21606532
+
+> <PUBCHEM_COMPOUND_CID>
+21606532
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+890
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPebBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4Z,5S,6S,7S,11Z)-7-acetoxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4Z,5S,6S,7S,11Z)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4Z,5S,6S,7S,11Z)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4Z,5S,6S,7S,11Z)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4Z,5S,6S,7S,11Z)-7-acetoxy-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H31NO9/c1-7-17-20(31-14(3)25)13(2)23(5,33-15(4)26)22(29)30-12-16-8-10-24(6)11-9-18(19(16)27)32-21(17)28/h7-8,13,18,20H,9-12H2,1-6H3/b16-8-,17-7-/t13-,18+,20-,23-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AXKQLQXZIOIGKA-QJLOSVKLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+465.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+465.49354
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1C(C(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/[C@H]([C@@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+126
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+465.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 6
+11 14 6
+18 42 6
+13 2 5
+
+$$$$
+21627985
+ CDK 0331162006
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
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+ 31 62 1 0 0 0 0
+M END
+> <cdk:Title>
+21627985
+
+> <PUBCHEM_COMPOUND_CID>
+21627985
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+779
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4S,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4S,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4S,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4S,6R,7R,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-4-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4S,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13?,16-,20-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MPJBVZKNLCGQHF-BEZRETPRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+441.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+441.47214
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+140
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+441.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 1 5
+11 16 5
+13 2 5
+20 42 6
+15 5 3
+
+$$$$
+89233061
+ CDK 0331162006
+
+ 63 64 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+89233061
+
+> <PUBCHEM_COMPOUND_CID>
+89233061
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+616
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAAD1ThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(4R,6Z)-4-methoxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl (3S)-4-[(2S)-2-(hydroxymethyl)-3-methyl-oxiran-2-yl]-2,2,3-trimethyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(3S)-4-[(2S)-2-(hydroxymethyl)-3-methyl-2-oxiranyl]-2,2,3-trimethylbutanoic acid [(4R,6Z)-4-methoxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(4R,6Z)-4-methoxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl (3S)-4-[(2S)-2-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2,3-trimethylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(4R,6Z)-4-methoxy-1-methyl-5-oxidanylidene-2,3,4,8-tetrahydroazocin-6-yl]methyl (3S)-4-[(2S)-2-(hydroxymethyl)-3-methyl-oxiran-2-yl]-2,2,3-trimethyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(3S)-2,2,3-trimethyl-4-[(2S)-3-methyl-2-methylol-oxiran-2-yl]butyric acid [(4R,6Z)-5-keto-4-methoxy-1-methyl-2,3,4,8-tetrahydroazocin-6-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H35NO6/c1-14(11-21(13-23)15(2)28-21)20(3,4)19(25)27-12-16-7-9-22(5)10-8-17(26-6)18(16)24/h7,14-15,17,23H,8-13H2,1-6H3/b16-7-/t14-,15?,17+,21-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CKYHJJCMFIYJTJ-STGNVAAESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+397.246438
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H35NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.5057
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(O1)(CC(C)C(C)(C)C(=O)OCC2=CCN(CCC(C2=O)OC)C)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1[C@](O1)(C[C@H](C)C(C)(C)C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC)C)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.246438
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 15 5
+21 5 6
+8 12 6
+9 14 3
+
+$$$$
+91746989
+ CDK 0331162006
+
+ 59 61 0 0 0 0 0 0 0 0999 V2000
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+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+M END
+> <cdk:Title>
+91746989
+
+> <PUBCHEM_COMPOUND_CID>
+91746989
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+792
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,3'S,4R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1S,3'S,4R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-7-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,3'S,4R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,3'S,4R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-tris(oxidanylidene)spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1S,3'S,4R,6R,7S,11Z)-3,8,17-triketo-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13+,16+,20+,21-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RNNVXCSFOWGBQP-QJQPTZTOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+423.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+423.45686
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@]2([C@@H](O2)C)C(=O)O[C@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@@]1(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+112
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+423.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+11 16 6
+13 17 5
+20 44 5
+14 3 6
+
+$$$$
+91747000
+ CDK 0331162006
+
+ 67 68 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+91747000
+
+> <PUBCHEM_COMPOUND_CID>
+91747000
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+883
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+11
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+1-[(1S,4R,6S,7S,11Z)-7-acetoxy-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-yl]ethyl acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid 1-[(1S,4R,6S,7S,11Z)-7-acetyloxy-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-yl]ethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+1-[(1S,4R,6S,7S,11Z)-7-acetyloxy-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-yl]ethyl acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+1-[(1S,4R,6S,7S,11Z)-7-acetyloxy-6,7,14-trimethyl-4-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-yl]ethyl ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid 1-[(1S,4R,6S,7S,11Z)-7-acetoxy-4-hydroxy-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-yl]ethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H33NO10/c1-13-11-23(30,14(2)32-15(3)25)21(29)33-18-8-10-24(6)9-7-17(19(18)27)12-31-20(28)22(13,5)34-16(4)26/h7,13-14,18,30H,8-12H2,1-6H3/b17-7-/t13-,14?,18-,22-,23+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IVVHMCWHYZBIAK-LORUQHEYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+483.210446
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H33NO10
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+483.50882
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C[C@](C(=O)O[C@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)(C(C)OC(=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+146
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+483.210446
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 1 6
+12 17 6
+16 22 3
+14 2 5
+21 45 5
+
+$$$$
+91747001
+ CDK 0331162006
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
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+ 31 62 1 0 0 0 0
+M END
+> <cdk:Title>
+91747001
+
+> <PUBCHEM_COMPOUND_CID>
+91747001
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+779
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,4R,6S,7S,11Z)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1S,4R,6S,7S,11Z)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,4R,6S,7S,11Z)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,4R,6S,7S,11Z)-6,7,14-trimethyl-4-oxidanyl-4-[(1S)-1-oxidanylethyl]-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1S,4R,6S,7S,11Z)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MPJBVZKNLCGQHF-KRCXDFLOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+441.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+441.47214
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C[C@](C(=O)O[C@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)([C@H](C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+140
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+441.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 1 6
+11 16 6
+13 2 6
+20 42 5
+15 5 5
+
+$$$$
+91753267
+ CDK 0331162006
+
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+M END
+> <cdk:Title>
+91753267
+
+> <PUBCHEM_COMPOUND_CID>
+91753267
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+571
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAG4ACLIYPeZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1S,10Z)-6-hydroxy-4,5,6,13-tetramethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,10Z)-6-hydroxy-4,5,6,13-tetramethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1S,10Z)-6-hydroxy-4,5,6,13-tetramethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1S,10Z)-4,5,6,13-tetramethyl-6-oxidanyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,10Z)-6-hydroxy-4,5,6,13-tetramethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H25NO6/c1-10-11(2)17(3,22)16(21)23-9-12-5-7-18(4)8-6-13(14(12)19)24-15(10)20/h5,10-11,13,22H,6-9H2,1-4H3/b12-5-/t10?,11?,13-,17?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FOABCWZGJMZLSP-VFGDNGNNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+339.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+339.3835
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(C(C(=O)OC/C/2=C/CN(CC[C@@H](C2=O)OC1=O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+339.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 15 3
+12 30 5
+9 2 3
+8 11 3
+
+$$$$
+91753269
+ CDK 0331162006
+
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+ 25 46 1 0 0 0 0
+M END
+> <cdk:Title>
+91753269
+
+> <PUBCHEM_COMPOUND_CID>
+91753269
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+670
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYIoQQGEAAH4ACKIYPeZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H21NO7/c1-9-12-14(20)24-11-5-7-18(3)6-4-10(13(11)19)8-23-16(22)17(9,2)25-15(12)21/h4,9,11-12H,5-8H2,1-3H3/b10-4-/t9?,11-,12?,17?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LMDYPJAYQRYLOD-OUEBUOSRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+351.131802
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H21NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.35114
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C2C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(OC2=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C2C(=O)O[C@H]3CCN(C/C=C(\C3=O)/COC(=O)C1(OC2=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.131802
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 14 3
+11 16 3
+17 34 5
+9 13 3
+
+$$$$
+91753273
+ CDK 0331162006
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
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+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+M END
+> <cdk:Title>
+91753273
+
+> <PUBCHEM_COMPOUND_CID>
+91753273
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+652
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAG4ACLIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1S,4E,6S,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,4E,6S,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1S,4E,6S,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1S,4E,6S,7R,11Z)-4-ethylidene-6,7,14-trimethyl-7-oxidanyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,4E,6S,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5+,14-6-/t12-,15-,19+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HPDHKHMHQGCNPE-MGFUESKGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+365.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.42078
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@@H](C2=O)OC1=O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 5
+11 30 5
+8 13 6
+
+$$$$
+91753275
+ CDK 0331162006
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
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+ 27 52 1 0 0 0 0
+M END
+> <cdk:Title>
+91753275
+
+> <PUBCHEM_COMPOUND_CID>
+91753275
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+730
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAQAAAAAAAAHgAAAAAAD1ThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYIoQQGEAAH4ACKIYPebggPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H25NO7/c1-5-19-11(2)18(3,27-17(19)24)15(22)25-10-12-6-8-20(4)9-7-13(14(12)21)26-16(19)23/h6,11,13H,5,7-10H2,1-4H3/b12-6-/t11-,13-,18?,19?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DEVNDOKWQVKIND-IRFFRYRHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+379.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+379.4043
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC12C(C(C(=O)OCC3=CCN(CCC(C3=O)OC1=O)C)(OC2=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC12[C@H](C(C(=O)OC/C/3=C/CN(CC[C@@H](C3=O)OC1=O)C)(OC2=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+379.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 12 3
+11 16 3
+19 40 5
+9 14 5
+
+$$$$
+100925969
+ CDK 0331162006
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
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+ 3.1951 -0.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4220 -1.0422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -2.2399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -3.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3419 0.7701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1897 -0.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6900 -0.9683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.8152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+M END
+> <cdk:Title>
+100925969
+
+> <PUBCHEM_COMPOUND_CID>
+100925969
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+786
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACKMYPUQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4E,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4E,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4E,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4E,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4E,6S,7S,11Z)-4-(1-hydroxyethyl)-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO8/c1-12-10-16(13(2)23)19(26)29-17-7-9-22(5)8-6-15(18(17)25)11-28-20(27)21(12,4)30-14(3)24/h6,10,12-13,17,23H,7-9,11H2,1-5H3/b15-6-,16-10+/t12-,13?,17+,21-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BQKWXYCVRJKXIH-CCYMPKBISA-N
+
+> <PUBCHEM_EXACT_MASS>
+423.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+423.45686
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C=C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)C(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1/C=C(/C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)\C(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+119
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+423.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+11 17 6
+12 32 6
+25 6 3
+
+$$$$
+101057317
+ CDK 0331162006
+
+ 64 65 0 0 0 0 0 0 0 0999 V2000
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+ 33 64 1 0 0 0 0
+M END
+> <cdk:Title>
+101057317
+
+> <PUBCHEM_COMPOUND_CID>
+101057317
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+890
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPebBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,4E,5S,6S,7S,11E)-7-acetoxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1S,4E,5S,6S,7S,11E)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,4E,5S,6S,7S,11E)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,4E,5S,6S,7S,11E)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1S,4E,5S,6S,7S,11E)-7-acetoxy-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H31NO9/c1-7-17-20(31-14(3)25)13(2)23(5,33-15(4)26)22(29)30-12-16-8-10-24(6)11-9-18(19(16)27)32-21(17)28/h7-8,13,18,20H,9-12H2,1-6H3/b16-8+,17-7+/t13-,18-,20-,23-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AXKQLQXZIOIGKA-NKRHQRIGSA-N
+
+> <PUBCHEM_EXACT_MASS>
+465.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+465.49354
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1C(C(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\[C@H]([C@@H]([C@](C(=O)OC/C/2=C\CN(CC[C@@H](C2=O)OC1=O)C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+126
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+465.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 6
+11 14 6
+18 42 5
+13 2 5
+
+$$$$
+101096098
+ CDK 0331162006
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
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+ 29 56 1 0 0 0 0
+M END
+> <cdk:Title>
+101096098
+
+> <PUBCHEM_COMPOUND_CID>
+101096098
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+782
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAICAFIAEgJBBYAoQQGEAAG4ACKoYPUQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(4Z,11E)-6,7,14-trimethyl-3,8,17-trioxo-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(4Z,11E)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(4Z,11E)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(4Z,11E)-4-ethenyl-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(4Z,11E)-3,8,17-triketo-6,7,14-trimethyl-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LIEIOJNANXUNDT-FDUMNAJNSA-N
+
+> <PUBCHEM_EXACT_MASS>
+405.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+405.44158
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C=C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)C=C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1/C=C(\C(=O)OC2CCN(C/C=C(/C2=O)\COC(=O)C1(C)OC(=O)C)C)/C=C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+405.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 20 3
+11 12 3
+9 15 3
+
+$$$$
+101297578
+ CDK 0331162006
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+101297578
+
+> <PUBCHEM_COMPOUND_CID>
+101297578
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+609
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADRThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAG4ACLIYPcbAxOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4E,11E)-4-ethylidene-7-hydroxy-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4E,11E)-4-ethylidene-7-hydroxy-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4E,11E)-4-ethylidene-7-hydroxy-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4E,11E)-4-ethylidene-6,14-dimethyl-7-oxidanyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4E,11E)-4-ethylidene-7-hydroxy-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-4-12-9-11(2)15(20)18(23)24-10-13-5-7-19(3)8-6-14(16(13)21)25-17(12)22/h4-5,11,14-15,20H,6-10H2,1-3H3/b12-4+,13-5+/t11?,14-,15?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SBCVZQRQMVMRIC-JHEBOSOFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(C(C(=O)OC/C/2=C\CN(CC[C@H](C2=O)OC1=O)C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+13 3 3
+8 18 3
+9 27 6
+
+$$$$
+101360988
+ CDK 0331162006
+
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+M END
+> <cdk:Title>
+101360988
+
+> <PUBCHEM_COMPOUND_CID>
+101360988
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+754
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4Z,6R,7R,11E)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4Z,6R,7R,11E)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4Z,6R,7R,11E)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4Z,6R,7R,11E)-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4Z,6R,7R,11E)-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6-,16-7+/t13-,17-,21-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZOIAVVNLMDKOIV-BGLLDNMKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
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+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
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+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C\CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 5
+14 39 6
+9 12 5
+
+$$$$
+101543954
+ CDK 0331162006
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+101543954
+
+> <PUBCHEM_COMPOUND_CID>
+101543954
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+688
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAH4ACLIYPebhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4R,5S,6R,10Z)-6-hydroxy-4-isopropyl-6,13-dimethyl-spiro[2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-5,2'-oxirane]-3,7,16-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4R,5S,6R,10Z)-6-hydroxy-6,13-dimethyl-4-propan-2-ylspiro[2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-5,2'-oxirane]-3,7,16-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4R,5S,6R,10Z)-6-hydroxy-6,13-dimethyl-4-propan-2-ylspiro[2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-5,2'-oxirane]-3,7,16-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4R,5S,6R,10Z)-6,13-dimethyl-6-oxidanyl-4-propan-2-yl-spiro[2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-5,2'-oxirane]-3,7,16-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4R,5S,6R,10Z)-6-hydroxy-4-isopropyl-6,13-dimethyl-spiro[2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-5,2'-oxirane]-3,7,16-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO7/c1-11(2)14-16(22)27-13-6-8-20(4)7-5-12(15(13)21)9-25-17(23)18(3,24)19(14)10-26-19/h5,11,13-14,24H,6-10H2,1-4H3/b12-5-/t13-,14+,18+,19-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UHPZGLQFPMMLRZ-UOQWQQDYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
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+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.42018
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(=O)OC2CCN(CC=C(C2=O)COC(=O)C(C13CO3)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@H]1C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]([C@@]13CO3)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+10 13 5
+19 42 5
+12 2 6
+
+$$$$
+102059844
+ CDK 0331162006
+
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+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+102059844
+
+> <PUBCHEM_COMPOUND_CID>
+102059844
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+677
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4S,6R,7R,11E)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4S,6R,7R,11E)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4S,6R,7R,11E)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4S,6R,7R,11E)-6,7,14-trimethyl-4,7-bis(oxidanyl)-4-[(1R)-1-oxidanylethyl]-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4S,6R,7R,11E)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO8/c1-11-9-19(26,12(2)21)17(24)28-14-6-8-20(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,21,25-26H,6-10H2,1-4H3/b13-5+/t11-,12-,14-,18-,19+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OCDRLZFZBHZTKQ-HDOUFLNPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+399.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+399.43546
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(/C2=O)\COC(=O)[C@]1(C)O)C)([C@@H](C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+134
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+399.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 5
+10 15 5
+18 39 6
+13 3 5
+14 5 6
+
+$$$$
+102496937
+ CDK 0331162006
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
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+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+M END
+> <cdk:Title>
+102496937
+
+> <PUBCHEM_COMPOUND_CID>
+102496937
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+713
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAQAACQAAAAHgAAAAAADxThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgABBYIoQQGEAAG4ACIIYPfznCvgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H25NO6/c1-11-9-14(21)19(3)17(24)26-13-6-8-20(4)7-5-12(15(13)22)10-25-16(23)18(11,19)2/h5,11,13H,6-10H2,1-4H3/b12-5-/t11-,13?,18-,19+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FLBKHRHEIDCQSK-ZIWUDARMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+363.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+363.4049
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=O)C2(C1(C(=O)OCC3=CCN(CCC(C3=O)OC2=O)C)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1CC(=O)[C@@]2([C@]1(C(=O)OC/C/3=C/CN(CCC(C3=O)OC2=O)C)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+90
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+363.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 16 5
+18 20 3
+8 13 5
+9 14 5
+
+$$$$
+102502161
+ CDK 0331162006
+
+ 60 61 0 0 0 0 0 0 0 0999 V2000
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+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+M END
+> <cdk:Title>
+102502161
+
+> <PUBCHEM_COMPOUND_CID>
+102502161
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+692
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl (2R,3R)-2-[(2R,3R)-3-hydroxy-4-[[(4R,6Z)-4-hydroxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methoxy]-2,3-dimethyl-4-oxo-butyl]-3-methyl-oxirane-2-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R,3R)-2-[(2R,3R)-3-hydroxy-4-[[(4R,6Z)-4-hydroxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methoxy]-2,3-dimethyl-4-oxobutyl]-3-methyl-2-oxiranecarboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl (2R,3R)-2-[(2R,3R)-3-hydroxy-4-[[(4R,6Z)-4-hydroxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methoxy]-2,3-dimethyl-4-oxobutyl]-3-methyloxirane-2-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl (2R,3R)-2-[(2R,3R)-2,3-dimethyl-4-[[(4R,6Z)-1-methyl-4-oxidanyl-5-oxidanylidene-2,3,4,8-tetrahydroazocin-6-yl]methoxy]-3-oxidanyl-4-oxidanylidene-butyl]-3-methyl-oxirane-2-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3R)-2-[(2R,3R)-3-hydroxy-4-[[(4R,6Z)-4-hydroxy-5-keto-1-methyl-2,3,4,8-tetrahydroazocin-6-yl]methoxy]-4-keto-2,3-dimethyl-butyl]-3-methyl-oxirane-2-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO8/c1-12(10-20(13(2)29-20)18(25)27-5)19(3,26)17(24)28-11-14-6-8-21(4)9-7-15(22)16(14)23/h6,12-13,15,22,26H,7-11H2,1-5H3/b14-6-/t12-,13-,15-,19-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VGYFUTQONZMGCT-UPLNTOHZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+413.204967
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+413.46204
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(O1)(CC(C)C(C)(C(=O)OCC2=CCN(CCC(C2=O)O)C)O)C(=O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@](O1)(C[C@@H](C)[C@](C)(C(=O)OC/C/2=C/CN(CC[C@H](C2=O)O)C)O)C(=O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+126
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+413.204967
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 12 6
+11 15 5
+13 17 5
+14 3 5
+24 7 5
+
+$$$$
+104764
+ CDK 0403162237
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -0.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 0.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 0.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9886 2.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -2.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
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+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+M END
+> <cdk:Title>
+104764
+
+> <PUBCHEM_COMPOUND_CID>
+104764
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+525
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bJgLJvbAsZmHUAhn4AHb6Af69goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H21NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,6,9,11,20-21H,5,7-8H2,1-3H3/t9-,11+,15+,16-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZONSVLURFASOJK-LLAGZRPASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+323.136887
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H21NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+323.34104
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CCN3C2=C(COC(=O)C(C1(C)O)(C)O)C=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@]1(C)O)(C)O)C=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+98
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+323.136887
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 18 5
+12 15 8
+15 23 8
+19 23 8
+8 2 5
+11 4 5
+7 12 8
+7 19 8
+9 24 6
+
+$$$$
+5281742
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2721 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 4.5787 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8660 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0785 0.8945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4283 1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.8976 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 40 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 21 41 1 0 0 0 0
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+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+5281742
+
+> <PUBCHEM_COMPOUND_CID>
+5281742
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BTHCJHQOYFUIMG-REYNEDSXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 22 5
+15 3 6
+7 25 5
+8 26 5
+9 27 5
+
+$$$$
+5281746
+ CDK 0403162237
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
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+ 5.2435 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 2.0000 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 50 1 0 0 0 0
+M END
+> <cdk:Title>
+5281746
+
+> <PUBCHEM_COMPOUND_CID>
+5281746
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+540
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-(hydroxymethyl)-2-butenoic acid [(1S,7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylolbut-2-enoic acid [(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5-/t14-,15-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YMUQRQKYYOWGPN-SLEGRLQASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+7 25 5
+8 14 6
+
+$$$$
+5281748
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
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+ 28 51 1 0 0 0 0
+M END
+> <cdk:Title>
+5281748
+
+> <PUBCHEM_COMPOUND_CID>
+5281748
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+730
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADVzhngY+iJMMFACoAzX3XAaCgCAxAiAI2CF4bNgLJvbAsZ2HEAhm5gHa6Yf8/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3/b13-5-/t11-,15+,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NTGIQQBAUYBEBF-ZCXFZNNUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+389.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+389.39912
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@H](CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+101
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+389.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 30 6
+12 15 8
+15 23 8
+10 2 6
+22 23 8
+8 12 8
+8 22 8
+9 17 5
+
+$$$$
+6440870
+ CDK 0403162237
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
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+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+6440870
+
+> <PUBCHEM_COMPOUND_CID>
+6440870
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+576
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLNvbAsZmHUAhn4AHb6Yf4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,6,11,14,20,23H,5,7-10H2,1-2H3/b12-3-/t11-,14-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HEVMYCOMWSDUCL-UQLKVITLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=C3C(CCN3C=C2)OC1=O)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+98
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 19 5
+14 17 8
+16 17 8
+13 3 6
+7 16 8
+7 9 8
+8 26 5
+9 14 8
+
+$$$$
+6441180
+ CDK 0403162237
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5572 2.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2496 1.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4030 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 42 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+6441180
+
+> <PUBCHEM_COMPOUND_CID>
+6441180
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLNvLAsZmHUAhmwAHb6Yf4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-6,10,13,15,20,23H,7-9H2,1-3H3/b11-4+/t10-,13-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AJPUVLCTVZSDCX-QZYMSODOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=C3C(C(CN3C=C2)O)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=C3[C@@H]([C@@H](CN3C=C2)O)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+98
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 12 8
+12 17 8
+13 20 5
+15 17 8
+9 2 6
+14 4 6
+7 10 8
+7 15 8
+8 26 5
+
+$$$$
+168571
+ CDK 0403162237
+
+ 47 50 0 0 0 0 0 0 0 0999 V2000
+ 2.8433 1.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 41 1 0 0 0 0
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+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M END
+> <cdk:Title>
+168571
+
+> <PUBCHEM_COMPOUND_CID>
+168571
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+611
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWLAAAAsAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABYAgAAHQAAHIACTAAH69goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO7/c1-8-12(18)23-9-4-5-17-6-10-16(24-10,11(9)17)7-22-13(19)15(3,21)14(8,2)20/h8-11,20-21H,4-7H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HYJVJRUXRDRLNM-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.9
+
+> <PUBCHEM_EXACT_MASS>
+341.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.35632
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CCN3C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OC2CCN3C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4
+
+> <PUBCHEM_CACTVS_TPSA>
+109
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+7
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 25 3
+11 26 3
+13 29 3
+18 22 3
+19 36 3
+20 24 3
+9 15 3
+
+$$$$
+355833
+ CDK 0403162237
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
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+ 12 30 1 0 0 0 0
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+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
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+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
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+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+M END
+> <cdk:Title>
+355833
+
+> <PUBCHEM_COMPOUND_CID>
+355833
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+388
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADEBYAgAAHQAAHIACTAAHw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2R)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid (7-methylolpyrrolizidin-1-yl) ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H27NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h9-13,17-18,20H,4-8H2,1-3H3/t10-,11?,12?,13?,15+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VHBFIBCAIUIJQC-CEJAEVFISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+301.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+301.37858
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OC1CCN2C1C(CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OC1CCN2C1C(CC2)CO)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+301.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 3 5
+18 5 6
+7 22 3
+8 23 3
+9 24 3
+
+$$$$
+5799962
+ CDK 0403162237
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 5.9402 3.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6802 -0.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -2.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -1.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.0151 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.0151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8865 0.7104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9892 0.7061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8865 2.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 1.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 1.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0621 -2.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -2.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9410 0.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4990 0.6142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 0.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 2.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 2.8867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 2.8905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 2.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 1.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 1.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -0.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3639 -0.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6063 -0.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3614 -3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -3.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6261 -3.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -2.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8818 -2.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 -0.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
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+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+5799962
+
+> <PUBCHEM_COMPOUND_CID>
+5799962
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+584
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-(hydroxymethyl)-2-butenoic acid [7-[(E)-2-methyl-1-oxobut-2-enoxy]-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylolbut-2-enoic acid [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MUIDVKVQYZTVRF-QGVJZHQLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)/C(=C/C)/CO)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 3
+10 2 3
+8 9 3
+9 15 3
+
+$$$$
+38350
+ CDK 0403162237
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7244 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9563 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6473 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1956 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1949 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.1331 -0.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11.1361 -1.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 1 1 6 0 0 0
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+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M END
+> <cdk:Title>
+38350
+
+> <PUBCHEM_COMPOUND_CID>
+38350
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+515
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCAAAAAAAAAAACAAIAEACBAIAoQAHEAAGAACQIQHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-(3-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-2-butenoic acid [(1S,7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-(3-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-(3-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-2-enoic acid [(1S,7R,8R)-7-(3-methylbut-2-enoyloxy)pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO4/c1-12(2)9-16(20)22-11-14-5-7-19-8-6-15(18(14)19)23-17(21)10-13(3)4/h9-10,14-15,18H,5-8,11H2,1-4H3/t14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CUJDQFVONFREPO-IIDMSEBBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.6
+
+> <PUBCHEM_EXACT_MASS>
+321.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+321.41128
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=CC(=O)OCC1CCN2C1C(CC2)OC(=O)C=C(C)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+321.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+6 24 5
+7 13 6
+
+$$$$
+148320
+ CDK 0403162237
+
+ 56 61 0 0 0 0 0 0 0 0999 V2000
+ 6.2304 2.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4508 2.9426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9516 2.0830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 7.4255 1.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6052 -2.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3380 -0.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8285 0.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3835 -1.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6852 1.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6852 2.7641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2784 -4.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1032 -5.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 6 0 0 0
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+ 30 31 1 0 0 0 0
+ 30 52 1 0 0 0 0
+ 32 53 1 0 0 0 0
+ 32 54 1 0 0 0 0
+ 33 55 1 0 0 0 0
+ 33 56 1 0 0 0 0
+M END
+> <cdk:Title>
+148320
+
+> <PUBCHEM_COMPOUND_CID>
+148320
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+748
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLEiQAwYAAAAAAWAEgBQAAAHgAAAAAADTzhmAcwDoMABACIAiDSCAACCAAkIAAIiAEOiMgfJjKEtRqnMSImwBGeqYf6/D7OIAABAAAAQABAAAIAAACAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S,8S)-7-(1,3-benzodioxole-5-carbonyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+1,3-benzodioxole-5-carboxylic acid [(1R,7S,8S)-7-[1,3-benzodioxol-5-yl(oxo)methoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S,8S)-7-(1,3-benzodioxole-5-carbonyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S,8S)-7-(1,3-benzodioxol-5-ylcarbonyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+piperonylic acid [(1R,7S,8S)-7-piperonyloyloxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H23NO8/c26-23(14-1-3-17-20(9-14)31-12-29-17)28-11-16-5-7-25-8-6-19(22(16)25)33-24(27)15-2-4-18-21(10-15)32-13-30-18/h1-4,9-10,16,19,22H,5-8,11-13H2/t16-,19-,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DTXIKKPANDFKRB-BPXKWBHBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.6
+
+> <PUBCHEM_EXACT_MASS>
+453.142367
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H23NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+453.44132
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CCC(C2C1COC(=O)C3=CC4=C(C=C3)OCO4)OC(=O)C5=CC6=C(C=C5)OCO6
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC[C@@H]([C@@H]2[C@@H]1COC(=O)C3=CC4=C(C=C3)OCO4)OC(=O)C5=CC6=C(C=C5)OCO6
+
+> <PUBCHEM_CACTVS_TPSA>
+92.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+453.142367
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 6
+10 34 5
+11 17 6
+20 22 8
+20 23 8
+21 25 8
+21 26 8
+22 24 8
+23 27 8
+24 28 8
+25 29 8
+26 30 8
+27 28 8
+29 31 8
+30 31 8
+
+$$$$
+148321
+ CDK 0403162237
+
+ 74 77 0 0 0 0 0 0 0 0999 V2000
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+ 39 73 1 0 0 0 0
+ 39 74 1 0 0 0 0
+M END
+> <cdk:Title>
+148321
+
+> <PUBCHEM_COMPOUND_CID>
+148321
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+785
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+11
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAAAAAADTzhmAYyDoMABACIAiDSCAACCAAkIAAAiAEOiMgPJzKEtRqHMSInwBWaqYf6/D7OIAABCAAAQABAAAIQAACAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3,4,5-trimethoxybenzoic acid [(1S,7R,8R)-7-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-(3,4,5-trimethoxyphenyl)carbonyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3,4,5-trimethoxybenzoic acid [(1S,7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C28H35NO10/c1-32-20-11-17(12-21(33-2)25(20)36-5)27(30)38-15-16-7-9-29-10-8-19(24(16)29)39-28(31)18-13-22(34-3)26(37-6)23(14-18)35-4/h11-14,16,19,24H,7-10,15H2,1-6H3/t16-,19-,24-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JBPRIJMEDPQESJ-SWWFSWNPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.8
+
+> <PUBCHEM_EXACT_MASS>
+545.226096
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C28H35NO10
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+545.5782
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COC1=CC(=CC(=C1OC)OC)C(=O)OCC2CCN3C2C(CC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COC1=CC(=CC(=C1OC)OC)C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+545.226096
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+39
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 1 6
+12 40 5
+13 19 6
+22 24 8
+22 25 8
+23 26 8
+23 27 8
+24 29 8
+25 28 8
+26 32 8
+27 31 8
+28 30 8
+29 30 8
+31 33 8
+32 33 8
+
+$$$$
+148322
+ CDK 0403162237
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.0727 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7244 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6473 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6691 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.0297 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6689 -1.5367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2612 -1.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8607 -0.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3329 -1.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7396 -0.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2223 -2.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5392 -0.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8804 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1361 -1.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9004 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9478 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8234 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
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+ 17 21 1 0 0 0 0
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+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
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+ 20 43 1 0 0 0 0
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+ 20 45 1 0 0 0 0
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+ 21 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+ 23 53 1 0 0 0 0
+ 23 54 1 0 0 0 0
+M END
+> <cdk:Title>
+148322
+
+> <PUBCHEM_COMPOUND_CID>
+148322
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+421
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABIAgAAHAAAGAACQAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-(3-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methylbutanoic acid [(1S,7R,8R)-7-(3-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-(3-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-(3-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbutyric acid [(1S,7R,8R)-7-isovaleryloxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H31NO4/c1-12(2)9-16(20)22-11-14-5-7-19-8-6-15(18(14)19)23-17(21)10-13(3)4/h12-15,18H,5-11H2,1-4H3/t14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QWVIUEDBSBMREI-IIDMSEBBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.2
+
+> <PUBCHEM_EXACT_MASS>
+325.225308
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H31NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+325.44304
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)CC(=O)OCC1CCN2C1C(CC2)OC(=O)CC(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+325.225308
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+6 24 5
+7 13 6
+
+$$$$
+151347
+ CDK 0403162237
+
+ 56 59 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 0.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7171 0.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 1.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3599 -1.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 3.0804 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4817 2.0804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.4279 1.7756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.5306 1.7714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.0115 2.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 3.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 3.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9428 2.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7386 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0277 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0062 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3169 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6491 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2954 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9597 -3.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6061 -2.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9382 -3.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4828 1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9690 1.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 2.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 2.9951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 3.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9561 -0.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5484 -0.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6201 -0.4505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4788 0.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.9584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0424 -2.1048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7095 -1.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 0.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -2.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5457 -3.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2127 -2.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1308 -3.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
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+ 10 36 1 0 0 0 0
+ 11 12 1 0 0 0 0
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+ 18 20 2 0 0 0 0
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+ 19 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 21 25 2 0 0 0 0
+ 21 48 1 0 0 0 0
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+ 22 49 1 0 0 0 0
+ 23 28 2 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 26 2 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 27 29 2 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+M END
+> <cdk:Title>
+151347
+
+> <PUBCHEM_COMPOUND_CID>
+151347
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+553
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAAAAAADTzhmAYwCIMABACIAiDSCAACAAAgAAAIiAEIAIgKIDKAlRCHIAAmwAGYiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-phenylacetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-phenylacetic acid [(1S,7R,8R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-phenylacetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-phenylethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-phenylacetic acid [(1S,7R,8R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H27NO4/c26-22(15-18-7-3-1-4-8-18)28-17-20-11-13-25-14-12-21(24(20)25)29-23(27)16-19-9-5-2-6-10-19/h1-10,20-21,24H,11-17H2/t20-,21-,24-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ASOLKEKLKBMHPH-PQNGQFLHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.9
+
+> <PUBCHEM_EXACT_MASS>
+393.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+393.47548
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CCC(C2C1COC(=O)CC3=CC=CC=C3)OC(=O)CC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC[C@H]([C@H]2[C@H]1COC(=O)CC3=CC=CC=C3)OC(=O)CC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+393.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+18 20 8
+18 21 8
+19 22 8
+19 23 8
+20 24 8
+21 25 8
+22 27 8
+23 28 8
+24 26 8
+25 26 8
+27 29 8
+28 29 8
+6 30 5
+7 13 6
+
+$$$$
+151555
+ CDK 0403162237
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 -0.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 -0.5378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -2.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 1.9236 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 0.9236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8536 0.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9563 0.6146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.4372 1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+151555
+
+> <PUBCHEM_COMPOUND_CID>
+151555
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+318
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAAIAAACAAIAgAAHAAAGAACQAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7S,8S)-7-acetoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1S,7S,8S)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7S,8S)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7S,8S)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1S,7S,8S)-7-acetoxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H19NO4/c1-8(14)16-7-10-3-5-13-6-4-11(12(10)13)17-9(2)15/h10-12H,3-7H2,1-2H3/t10-,11+,12+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XUSYKZKJBTZVED-WOPDTQHZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+241.131408
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H19NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+241.28356
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OCC1CCN2C1C(CC2)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OC[C@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+241.131408
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 5
+6 18 6
+7 13 6
+
+$$$$
+156034
+ CDK 0403162237
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6310 -1.6912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 3.6310 -1.6912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 3.0110 -3.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8211 -2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+M END
+> <cdk:Title>
+156034
+
+> <PUBCHEM_COMPOUND_CID>
+156034
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+481
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACABYAgAAHQAAHIACQAAH49goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H25NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h9-13,20H,4-8H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HUXORIJETCKEAL-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+311.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+311.3734
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OCC2CCN3C2C(CC3)OC(=O)C(C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OCC2CCN3C2C(CC3)OC(=O)C(C1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+311.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 20 3
+16 36 3
+17 37 3
+7 23 3
+8 24 3
+9 25 3
+
+$$$$
+162396
+ CDK 0403162237
+
+ 54 57 0 0 0 0 0 0 0 0999 V2000
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+ 6.4524 3.3532 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.9190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0955 1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.8736 -1.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 30 1 0 0 0 0
+ 29 52 1 0 0 0 0
+ 31 33 2 0 0 0 0
+ 31 53 1 0 0 0 0
+ 32 33 1 0 0 0 0
+ 32 54 1 0 0 0 0
+M CHG 1 5 -1
+M CHG 1 7 -1
+M CHG 1 10 1
+M CHG 1 11 1
+M END
+> <cdk:Title>
+162396
+
+> <PUBCHEM_COMPOUND_CID>
+162396
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+750
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7PAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAEAAAADTzhmAYwyIMQRACJAiTSSwCCAAAkAgAoiAEIbMoKJjKAtZmHMQBmwAGY6Yf42SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(4-nitrobenzoyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-nitrobenzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+4-nitrobenzoic acid [7-[(4-nitrophenyl)-oxomethoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(4-nitrobenzoyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-nitrobenzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(4-nitrophenyl)carbonyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-nitrobenzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+4-nitrobenzoic acid [7-(4-nitrobenzoyl)oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H21N3O8/c26-21(14-1-5-17(6-2-14)24(28)29)32-13-16-9-11-23-12-10-19(20(16)23)33-22(27)15-3-7-18(8-4-15)25(30)31/h1-8,16,19-20H,9-13H2
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YIFUBWFNLLICJY-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.7
+
+> <PUBCHEM_EXACT_MASS>
+455.132865
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H21N3O8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+455.41744
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CCC(C2C1COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CCC(C2C1COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+148
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+455.132865
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 34 3
+13 35 3
+14 36 3
+22 24 8
+22 25 8
+23 26 8
+23 27 8
+24 28 8
+25 29 8
+26 31 8
+27 32 8
+28 30 8
+29 30 8
+31 33 8
+32 33 8
+
+$$$$
+178760
+ CDK 0403162237
+
+ 50 53 0 0 0 0 0 0 0 0999 V2000
+ 6.2891 -0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 1.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0572 -3.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9830 -2.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4080 0.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 2.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1727 3.3451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6254 -0.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 1.6203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2946 -0.8171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0866 -1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9527 -2.2952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.6958 -1.6261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2216 2.0361 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 6.2216 3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1189 2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6740 -1.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1189 3.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7025 2.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9782 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5167 -0.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1731 3.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4738 4.2206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6847 3.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2879 -1.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6956 -1.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3115 4.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3225 2.8451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4557 -0.8715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5556 -3.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8157 1.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4090 0.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5894 -2.9139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 0.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 0.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -0.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6007 0.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 18 2 0 0 0 0
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+ 24 45 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 27 47 1 0 0 0 0
+ 27 48 1 0 0 0 0
+ 27 49 1 0 0 0 0
+M END
+> <cdk:Title>
+178760
+
+> <PUBCHEM_COMPOUND_CID>
+178760
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+653
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OAAAAAAAAAAAAAAAAAAAAWLEgAAgAAAAAAAWAAABgAAAHgAACAAADBzhngY/gJMMFgCoAzV3dASCgCExAiAJ2CE4bNgLNuLAuZmPUAhnwAHb+Mfw8AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]oxy]-5-methyl-pyrimidin-4-one
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]oxy]-5-methyl-4-pyrimidinone
+
+> <PUBCHEM_IUPAC_NAME>
+1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]oxy]-5-methylpyrimidin-4-one
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+2-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]oxy]-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidin-4-one
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+1-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-5-methyl-2-[(7-methylol-2,3-dihydro-1H-pyrrolizin-1-yl)oxy]pyrimidin-4-one
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23N3O6/c1-10-7-21(15-6-12(24)14(9-23)26-15)18(19-17(10)25)27-13-3-5-20-4-2-11(8-22)16(13)20/h2,4,7,12-15,22-24H,3,5-6,8-9H2,1H3/t12-,13?,14+,15+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QTZDWEDIYGWFCN-LJKOUDNXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.8
+
+> <PUBCHEM_EXACT_MASS>
+377.158685
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23N3O6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+377.39172
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1=CN(C(=NC1=O)OC2CCN3C2=C(C=C3)CO)C4CC(C(O4)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1=CN(C(=NC1=O)OC2CCN3C2=C(C=C3)CO)[C@H]4C[C@@H]([C@H](O4)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+377.158685
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+13 19 6
+14 33 3
+16 18 8
+18 22 8
+21 22 8
+23 25 8
+25 26 8
+12 3 5
+7 16 8
+7 21 8
+10 8 6
+8 20 8
+8 23 8
+9 20 8
+9 26 8
+
+$$$$
+188434
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 4.3959 0.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1115 -1.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5774 -0.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5298 2.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6115 -2.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7928 -1.4832 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -0.8161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.3959 -1.3161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.5298 0.1839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1867 -2.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1979 -2.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5836 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 -0.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6115 -0.5068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.3959 1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3527 0.4591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 3.5298 -1.6161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0425 -1.7872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1858 -2.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3267 -2.9975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.7379 -1.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 9 1 0 0 0 0
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+ 20 21 2 3 0 0 0
+ 20 41 1 0 0 0 0
+ 21 24 1 0 0 0 0
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+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+188434
+
+> <PUBCHEM_COMPOUND_CID>
+188434
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3/t12-,13-,14-,16-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KUYRTCOXLIWTED-BKQFBDTOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 5
+20 21 1
+15 3 5
+7 25 6
+8 26 6
+9 27 6
+
+$$$$
+194088
+ CDK 0403162237
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
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+ 6.1945 2.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9563 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6691 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3601 -2.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+M END
+> <cdk:Title>
+194088
+
+> <PUBCHEM_COMPOUND_CID>
+194088
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+515
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CA4bNgKJuLAsZmHEAhmwAHY6Qfw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-(3-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-2-butenoic acid [(7R)-7-(3-methyl-1-oxobut-2-enoxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-(3-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-(3-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-2-enoic acid [(7R)-7-(3-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO4/c1-12(2)9-16(20)22-11-14-5-7-19-8-6-15(18(14)19)23-17(21)10-13(3)4/h5,7,9-10,15H,6,8,11H2,1-4H3/t15-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XZUVIHKTORWSNQ-OAHLLOKOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
+
+> <PUBCHEM_EXACT_MASS>
+317.162708
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+317.37952
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=CC(=O)OCC1=C2C(CCN2C=C1)OC(=O)C=C(C)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=CC(=O)OCC1=C2[C@@H](CCN2C=C1)OC(=O)C=C(C)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+57.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+317.162708
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 6
+10 12 8
+11 12 8
+5 11 8
+5 7 8
+7 10 8
+
+$$$$
+232738
+ CDK 0403162237
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+232738
+
+> <PUBCHEM_COMPOUND_CID>
+232738
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+584
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(2-methylbut-2-enoyloxy)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(hydroxymethyl)-2-butenoic acid [7-(2-methyl-1-oxobut-2-enoxy)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(2-methylbut-2-enoyloxy)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(2-methylbut-2-enoyloxy)-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylolbut-2-enoic acid [7-(2-methylbut-2-enoyloxy)-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MUIDVKVQYZTVRF-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 3
+10 28 3
+18 21 1
+19 23 1
+8 26 3
+9 27 3
+
+$$$$
+382065
+ CDK 0403162237
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
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+ 24 50 1 0 0 0 0
+M END
+> <cdk:Title>
+382065
+
+> <PUBCHEM_COMPOUND_CID>
+382065
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+540
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(hydroxymethyl)-2-butenoic acid [(1S,7R)-7-(2-methyl-1-oxobut-2-enoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylolbut-2-enoic acid [(1S,7R)-7-(2-methylbut-2-enoyloxy)pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/t14-,15-,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YMUQRQKYYOWGPN-YGFGXBMJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+17 20 1
+18 22 1
+7 6 3
+8 14 6
+
+$$$$
+419279
+ CDK 0403162237
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 4.4932 4.3620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7544 3.7221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8534 3.1008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8433 -0.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5220 -0.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0931 2.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -1.8428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -3.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -3.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4467 1.7166 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7899 0.2448 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 0.7448 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.0529 0.9119 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4580 1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5220 0.2448 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 3.6310 -2.9623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 4.4005 -0.6475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -2.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.9508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.9508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -1.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -3.8006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -3.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0799 -4.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -4.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 46 1 0 0 0 0
+ 29 47 1 0 0 0 0
+ 29 48 1 0 0 0 0
+ 30 49 1 0 0 0 0
+ 30 50 1 0 0 0 0
+ 30 51 1 0 0 0 0
+M CHG 1 12 1
+M END
+> <cdk:Title>
+419279
+
+> <PUBCHEM_COMPOUND_CID>
+419279
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+835
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+11
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PYAAAAAAAAAAAAAAEgAAAWLAAAAsAAAAAAAWAAAAAAAAHwAACAAADXzhgBYCCAMABgAIAAGQGAIAAAAAAAAAAAFIAAADABYAgAAHQAAHJgCTAAH69goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23F3NO8/c1-8-12(23)29-9-4-5-22(13(24)18(19,20)21)6-10-17(30-10,11(9)22)7-28-14(25)16(3,27)15(8,2)26/h8-11,26-27H,4-7H2,1-3H3/q+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DTXMRZDEXQCIEY-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+438.137576
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23F3NO8+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+438.37233
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4)C(=O)C(F)(F)F
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4)C(=O)C(F)(F)F
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+438.137576
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+8
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+27 10 3
+12 21 3
+13 20 3
+14 17 3
+15 16 3
+17 19 3
+24 28 3
+26 9 3
+
+$$$$
+442746
+ CDK 0403162237
+
+ 51 54 0 0 0 0 0 0 0 0999 V2000
+ 6.3948 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3352 2.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8229 -1.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8027 1.6598 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6117 1.0721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3021 0.1274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4207 1.6598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.3080 0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1117 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2994 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7016 -0.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6170 -0.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+442746
+
+> <PUBCHEM_COMPOUND_CID>
+442746
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+566
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLEgAAAAAAAAAAWAAAAAAAAHgAAAAAADXzhgAYCCAMABAAIAACQCAIAAAAAAAAAAAFIAAADABYAgAQHAAAHIACSAAH4/H7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-11-8-17(2)9-14(20)23-13-5-7-19-6-4-12(15(13)19)10-22-16(21)18(11,3)24-17/h11-13,15H,4-10H2,1-3H3/t11?,12-,13-,15-,17-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DNEINKNDPRUHLP-NDBJNJODSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.7
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(CC(=O)OC3CCN4C3C(CC4)COC(=O)C1(O2)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C[C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3[C@H](CC4)COC(=O)[C@@]1(O2)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+65.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 21 5
+15 23 6
+16 36 3
+7 25 6
+8 26 6
+9 27 6
+
+$$$$
+442749
+ CDK 0403162237
+
+ 68 70 0 0 0 0 0 0 0 0999 V2000
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+ 5.8976 2.5992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0316 2.0992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 31 67 1 0 0 0 0
+ 31 68 1 0 0 0 0
+M END
+> <cdk:Title>
+442749
+
+> <PUBCHEM_COMPOUND_CID>
+442749
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+693
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABYAgAAHQAAHIACTAAH70AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H37NO7/c1-13(2)17-10-19(25)29-12-16-6-8-24-9-7-18(21(16)24)31-22(27)23(28,14(3)4)11-20(26)30-15(17)5/h13-18,21,28H,6-12H2,1-5H3/t15-,16-,17-,18-,21-,23+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IWRWQFWNXAFSBO-PECIFMGASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+439.257003
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H37NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.54238
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(CC(=O)OCC2CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)C(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@H](CC(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)C(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.257003
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 33 5
+11 34 6
+19 25 5
+24 29 6
+18 3 5
+9 32 6
+
+$$$$
+496831
+ CDK 0403162237
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+496831
+
+> <PUBCHEM_COMPOUND_CID>
+496831
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+501
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADTzhmAYyCIMABgCIAiHSGAICAAAkAAAIiAFICMgKNj6AtRiHcQAn5gGYqYf/3CLOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl 7-benzoyloxy-2-hydroxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+7-benzoyloxy-2-hydroxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl 7-benzoyloxy-2-hydroxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl 2-oxidanyl-3-oxidanylidene-7-(phenylcarbonyloxy)-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+7-benzoyloxy-2-hydroxy-3-keto-pyrrolizidine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H17NO6/c1-22-16(21)11-12-10(7-8-17(12)14(19)13(11)18)23-15(20)9-5-3-2-4-6-9/h2-6,10-13,18H,7-8H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QKGZHELRJBIBHD-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+319.105587
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H17NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+319.30928
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COC(=O)C1C2C(CCN2C(=O)C1O)OC(=O)C3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COC(=O)C1C2C(CCN2C(=O)C1O)OC(=O)C3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+319.105587
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+7
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 3
+13 31 3
+17 19 8
+17 20 8
+19 21 8
+20 22 8
+21 23 8
+22 23 8
+8 24 3
+9 25 3
+
+$$$$
+526539
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
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+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+526539
+
+> <PUBCHEM_COMPOUND_CID>
+526539
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KUYRTCOXLIWTED-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 22 3
+17 38 3
+20 21 1
+7 25 3
+8 26 3
+9 27 3
+
+$$$$
+4484072
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1132 -2.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1743 3.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8884 -3.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.1085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.5974 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 1.3356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0181 2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 3.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8660 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4949 3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8544 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5616 -3.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2956 -0.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 1.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5446 2.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9394 -0.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5484 -2.4028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9868 -3.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7462 -2.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6916 3.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.2986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.6086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.2285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1232 -4.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0000 -4.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0000 -3.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
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+ 9 13 1 0 0 0 0
+ 9 17 1 0 0 0 0
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+ 10 18 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 15 2 0 0 0 0
+ 13 20 1 0 0 0 0
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+ 13 32 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 15 23 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 25 2 3 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 46 1 0 0 0 0
+ 27 47 1 0 0 0 0
+ 27 48 1 0 0 0 0
+ 28 49 1 0 0 0 0
+ 28 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+M END
+> <cdk:Title>
+4484072
+
+> <PUBCHEM_COMPOUND_CID>
+4484072
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+730
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADVzhngY+iJMMFACoAzX3XAaCgCAxAiAI2CF4bNgLJvbAsZ2HEAhm5gHa6Yf8/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NTGIQQBAUYBEBF-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+389.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+389.39912
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+101
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+389.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 18 3
+11 30 3
+12 15 8
+15 23 8
+20 25 1
+22 23 8
+8 12 8
+8 22 8
+9 29 3
+
+$$$$
+4484073
+ CDK 0403162237
+
+ 65 66 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 3.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.8789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 3.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.2909 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 1.2947 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 2.9128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2956 2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5962 0.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 5.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 -1.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0268 -0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 -0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9588 -3.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9373 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2480 -4.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2265 -4.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8348 1.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9732 3.4978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 2.1037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0707 -0.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8768 5.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0956 5.6124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6975 4.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -1.9733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -2.0192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -1.1436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11.1332 0.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3514 -2.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0986 -5.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8331 -4.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3543 -3.8780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1186 -4.6087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1661 -5.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0416 -5.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
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+ 30 31 1 0 0 0 0
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+ 33 60 1 0 0 0 0
+ 33 61 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 34 63 1 0 0 0 0
+ 34 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+M END
+> <cdk:Title>
+4484073
+
+> <PUBCHEM_COMPOUND_CID>
+4484073
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+883
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[5-acetoxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(3-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-[(3-methyl-1-oxobut-2-enoxy)methyl]-2-butenoic acid [5-acetyloxy-7-(2-methyl-1-oxobut-2-enoxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[5-acetyloxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(3-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[5-acetyloxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(3-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-(3-methylbut-2-enoyloxymethyl)but-2-enoic acid [5-acetoxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H31NO8/c1-7-16(5)24(29)34-20-12-21(33-17(6)27)26-10-9-19(23(20)26)14-32-25(30)18(8-2)13-31-22(28)11-15(3)4/h7-11,20-21H,12-14H2,1-6H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DZBWFFPQOFEYIE-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.4
+
+> <PUBCHEM_EXACT_MASS>
+473.204967
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H31NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+473.51554
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC(N2C1=C(C=C2)COC(=O)C(=CC)COC(=O)C=C(C)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)OC1CC(N2C1=C(C=C2)COC(=O)C(=CC)COC(=O)C=C(C)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+110
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+473.204967
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
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+> <PUBCHEM_BONDANNOTATIONS>
+10 35 3
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+
+$$$$
+5232043
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
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+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+5232043
+
+> <PUBCHEM_COMPOUND_CID>
+5232043
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+511
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABIAgAQHQAAGAACTAAH4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO6/c1-10-8-13(22-3)15(19)24-12-5-7-18-6-4-11(14(12)18)9-23-16(20)17(10,2)21/h10-14,21H,4-9H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+APEVLCBIHKRDIY-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
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+
+> <PUBCHEM_EXACT_MASS>
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+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
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+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
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+
+> <PUBCHEM_CACTVS_TPSA>
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+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 27 3
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+8 25 3
+9 26 3
+
+$$$$
+5281722
+ CDK 0403162237
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
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+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+5281722
+
+> <PUBCHEM_COMPOUND_CID>
+5281722
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+629
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbMYP4/B5OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,12-15,20,23H,2,5-9H2,1,3H3/b11-4-/t12-,13+,14+,15+,18+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MCWACAVORNFEFS-HMNNQIDUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
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+
+> <PUBCHEM_EXACT_MASS>
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+
+> <PUBCHEM_MOLECULAR_FORMULA>
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+
+> <PUBCHEM_MOLECULAR_WEIGHT>
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+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(=C)[C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
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+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_COORDINATE_TYPE>
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+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
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+18 5 6
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+
+$$$$
+5281745
+ CDK 0403162237
+
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+ 25 52 1 0 0 0 0
+M END
+> <cdk:Title>
+5281745
+
+> <PUBCHEM_COMPOUND_CID>
+5281745
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDFBIAoQAHUAAHgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YEXVXKIMPBHRQR-VFQWDWSUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 5
+18 23 5
+11 2 5
+17 4 6
+8 26 5
+9 27 5
+
+$$$$
+5281749
+ CDK 0403162237
+
+ 65 66 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.9545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6802 2.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -1.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 -0.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 2.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -2.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -1.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4683 -0.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 1.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 -0.0034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 1.6146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4014 0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 2.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -2.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 3.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -2.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -2.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -2.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -3.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -1.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -3.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -3.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7790 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7575 -1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4253 -0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.4039 -0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1147 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9406 1.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 0.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0791 2.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 0.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -1.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9827 3.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2014 4.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8034 3.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -3.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -3.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -2.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -3.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -3.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -3.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3639 -0.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6063 -1.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3614 -3.7246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6261 -4.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -3.5972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8818 -2.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9501 -1.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.2760 -1.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.0105 -0.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.5317 -0.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.7040 0.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9221 1.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5254 0.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 18 1 0 0 0 0
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+ 13 14 2 0 0 0 0
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+ 15 16 2 0 0 0 0
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+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 21 43 1 0 0 0 0
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+ 21 45 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 31 32 2 0 0 0 0
+ 31 59 1 0 0 0 0
+ 32 33 1 0 0 0 0
+ 32 34 1 0 0 0 0
+ 33 60 1 0 0 0 0
+ 33 61 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 34 63 1 0 0 0 0
+ 34 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+M END
+> <cdk:Title>
+5281749
+
+> <PUBCHEM_COMPOUND_CID>
+5281749
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+883
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-(3-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-[(3-methyl-1-oxobut-2-enoxy)methyl]-2-butenoic acid [(5S,7R)-5-acetyloxy-7-[(E)-2-methyl-1-oxobut-2-enoxy]-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-(3-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-(3-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-(3-methylbut-2-enoyloxymethyl)but-2-enoic acid [(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H31NO8/c1-7-16(5)24(29)34-20-12-21(33-17(6)27)26-10-9-19(23(20)26)14-32-25(30)18(8-2)13-31-22(28)11-15(3)4/h7-11,20-21H,12-14H2,1-6H3/b16-7+,18-8+/t20-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DZBWFFPQOFEYIE-LSKSLASESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.4
+
+> <PUBCHEM_EXACT_MASS>
+473.204967
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H31NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+473.51554
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC(N2C1=C(C=C2)COC(=O)C(=CC)COC(=O)C=C(C)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1C[C@@H](N2C1=C(C=C2)COC(=O)/C(=C/C)/COC(=O)C=C(C)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+110
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+473.204967
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+13 14 8
+14 16 8
+15 16 8
+11 2 6
+9 13 8
+9 15 8
+
+$$$$
+5320938
+ CDK 0403162237
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.7734 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.8015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7899 1.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.5220 1.3015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.7748 1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.9056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.0395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.9056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -2.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8707 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0538 1.7265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5601 0.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3212 0.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.2811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.4092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2510 -1.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.1205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5940 -3.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4410 -3.3085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6679 -2.4616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 0.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 0.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2688 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0193 -3.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4726 -2.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 14 1 0 0 0 0
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+ 7 23 1 6 0 0 0
+ 8 10 1 0 0 0 0
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+ 9 13 1 0 0 0 0
+ 9 25 1 6 0 0 0
+ 10 11 1 0 0 0 0
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+ 12 13 1 0 0 0 0
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+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 20 1 6 0 0 0
+ 15 36 1 0 0 0 0
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+ 16 21 1 1 0 0 0
+ 16 37 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+M END
+> <cdk:Title>
+5320938
+
+> <PUBCHEM_COMPOUND_CID>
+5320938
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+481
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABIAgAAHQAAGAACTAAH69goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H25NO5/c1-9-10(2)16(3,20)15(19)21-8-11-4-6-17-7-5-12(13(11)17)22-14(9)18/h9-13,20H,4-8H2,1-3H3/t9-,10+,11-,12-,13-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GXAPLLMJHZBIPX-TYKAWROJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+311.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+311.3734
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+311.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 20 6
+16 21 5
+17 3 5
+7 23 6
+8 24 5
+9 25 6
+
+$$$$
+5321137
+ CDK 0403162237
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <cdk:Title>
+5321137
+
+> <PUBCHEM_COMPOUND_CID>
+5321137
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+540
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-(hydroxymethyl)-2-butenoic acid [7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylolbut-2-enoic acid [7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YMUQRQKYYOWGPN-QGVJZHQLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO
+
+> <PUBCHEM_CACTVS_TPSA>
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+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 25 3
+8 26 3
+9 27 3
+
+$$$$
+5352420
+ CDK 0403162237
+
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+M END
+> <cdk:Title>
+5352420
+
+> <PUBCHEM_COMPOUND_CID>
+5352420
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+540
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-(hydroxymethyl)-2-butenoic acid [7-[(Z)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylolbut-2-enoic acid [7-[(Z)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YMUQRQKYYOWGPN-JBWWEBJPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
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+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 25 3
+8 26 3
+9 27 3
+
+$$$$
+5916866
+ CDK 0403162237
+
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+ 23 47 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+M END
+> <cdk:Title>
+5916866
+
+> <PUBCHEM_COMPOUND_CID>
+5916866
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDFBIAoQAHUAAHgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YEXVXKIMPBHRQR-NYYWCZLTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 14 3
+18 23 3
+11 2 3
+17 4 3
+8 7 3
+9 15 3
+
+$$$$
+6124067
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
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+ 27 46 1 0 0 0 0
+ 27 47 1 0 0 0 0
+ 27 48 1 0 0 0 0
+ 28 49 1 0 0 0 0
+ 28 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+M END
+> <cdk:Title>
+6124067
+
+> <PUBCHEM_COMPOUND_CID>
+6124067
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+730
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADVzhngY+iJMMFACoAzX3XAaCgCAxAiAI2CF4bNgLJvbAsZ2HEAhm5gHa6Yf8/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3/b13-5-
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NTGIQQBAUYBEBF-ACAGNQJTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+389.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+389.39912
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+101
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+389.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 18 3
+11 14 3
+12 15 8
+15 23 8
+22 23 8
+8 12 8
+8 22 8
+9 17 3
+
+$$$$
+6428018
+ CDK 0403162237
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5229 -1.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5941 -0.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5467 -0.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6712 -0.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5162 -2.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6955 -2.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11.3606 -2.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M END
+> <cdk:Title>
+6428018
+
+> <PUBCHEM_COMPOUND_CID>
+6428018
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+523
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCAAAAAAAAAAACAEIAEACBAIAoQAHEAAGAACQIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(1S,7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h5-6,14-16H,7-11H2,1-4H3/b12-5+,13-6+/t14-,15-,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XNVWZRLIZINRQU-JYXMWWJLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
+
+> <PUBCHEM_EXACT_MASS>
+321.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+321.41128
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1CCN2C1C(CC2)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+321.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+6 24 3
+7 13 6
+
+$$$$
+6428020
+ CDK 0403162237
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+ 17 38 1 0 0 0 0
+M END
+> <cdk:Title>
+6428020
+
+> <PUBCHEM_COMPOUND_CID>
+6428020
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+327
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAHUAAGAACQIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3,10-12,15H,4-8H2,1-2H3/b9-3+/t10-,11-,12?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JVBOUYIVPAHNGB-JUUAVEPRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+239.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.31074
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 6
+5 18 3
+6 12 6
+
+$$$$
+6428026
+ CDK 0403162237
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+6428026
+
+> <PUBCHEM_COMPOUND_CID>
+6428026
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+327
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAHUAAGAACQIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JVBOUYIVPAHNGB-UKOLHGAESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+239.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.31074
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 6
+5 18 3
+6 12 6
+
+$$$$
+6428030
+ CDK 0403162237
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
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+ 24 50 1 0 0 0 0
+M END
+> <cdk:Title>
+6428030
+
+> <PUBCHEM_COMPOUND_CID>
+6428030
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+540
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-(hydroxymethyl)-2-butenoic acid [(1S,7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylolbut-2-enoic acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5-/t14-,15-,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YMUQRQKYYOWGPN-VVWDSEOUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C(=C\C)/CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+7 25 3
+8 14 6
+
+$$$$
+6429060
+ CDK 0403162237
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3869 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.5276 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1407 1.2229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 1.2186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7244 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.0906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7532 1.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 1.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 2.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4550 -0.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4159 -2.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0092 -2.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9936 -0.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2009 -2.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
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+ 15 35 1 0 0 0 0
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+ 17 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 2 0 0 0 0
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+ 20 38 1 0 0 0 0
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+ 21 23 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+M END
+> <cdk:Title>
+6429060
+
+> <PUBCHEM_COMPOUND_CID>
+6429060
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+477
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADFAYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(2,3-dihydroxypropanoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1R,7S)-7-[(2,3-dihydroxy-1-oxopropoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(2,3-dihydroxypropanoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-[2,3-bis(oxidanyl)propanoyloxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1R,7S)-7-(glyceroyloxymethyl)pyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H25NO6/c1-3-10(2)15(20)23-13-5-7-17-6-4-11(14(13)17)9-22-16(21)12(19)8-18/h3,11-14,18-19H,4-9H2,1-2H3/b10-3-/t11-,12?,13-,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UCZOPSUTRUWZNY-KLPBAQPCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+327.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+327.3728
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+327.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+19 37 3
+8 24 3
+9 15 6
+
+$$$$
+6429061
+ CDK 0403162237
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.2677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.1938 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.1938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1407 0.8891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 0.8848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7244 1.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 1.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -1.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3869 -0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.3438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7532 0.7929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 1.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 2.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.0654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.1488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.6811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.5535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -2.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.2293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.1049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9936 -0.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1943 -0.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6364 -2.5028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 45 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 6 0 0 0
+ 8 24 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 20 2 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 22 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+M END
+> <cdk:Title>
+6429061
+
+> <PUBCHEM_COMPOUND_CID>
+6429061
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+499
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADBAIAoQAHEAAGAACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(2-hydroxyprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1R,7S)-7-[(2-hydroxy-1-oxoprop-2-enoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(2-hydroxyprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-(2-oxidanylprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1R,7S)-7-[(2-hydroxyacryloyl)oxymethyl]pyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO5/c1-4-10(2)15(19)22-13-6-8-17-7-5-12(14(13)17)9-21-16(20)11(3)18/h4,12-14,18H,3,5-9H2,1-2H3/b10-4-/t12-,13-,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LFJWMCVWUAPRBO-ILTOCZTMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.3
+
+> <PUBCHEM_EXACT_MASS>
+309.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+309.35752
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+309.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+7 23 3
+8 14 6
+
+$$$$
+6429062
+ CDK 0403162237
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.5276 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.5276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8865 1.2229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 1.2186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.4701 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 47 1 0 0 0 0
+M END
+> <cdk:Title>
+6429062
+
+> <PUBCHEM_COMPOUND_CID>
+6429062
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+477
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADFAYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(2,3-dihydroxypropanoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(1R,7S)-7-[(2,3-dihydroxy-1-oxopropoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(2,3-dihydroxypropanoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-[2,3-bis(oxidanyl)propanoyloxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(1R,7S)-7-(glyceroyloxymethyl)pyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H25NO6/c1-3-10(2)15(20)23-13-5-7-17-6-4-11(14(13)17)9-22-16(21)12(19)8-18/h3,11-14,18-19H,4-9H2,1-2H3/b10-3+/t11-,12?,13-,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UCZOPSUTRUWZNY-YRFYIIOPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+327.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+327.3728
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+327.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+19 37 3
+8 24 3
+9 15 6
+
+$$$$
+6429063
+ CDK 0403162237
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
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+ 22 44 1 0 0 0 0
+M END
+> <cdk:Title>
+6429063
+
+> <PUBCHEM_COMPOUND_CID>
+6429063
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+499
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADBAIAoQAHEAAGAACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(2-hydroxyprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(1R,7S)-7-[(2-hydroxy-1-oxoprop-2-enoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(2-hydroxyprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-(2-oxidanylprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(1R,7S)-7-[(2-hydroxyacryloyl)oxymethyl]pyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO5/c1-4-10(2)15(19)22-13-6-8-17-7-5-12(14(13)17)9-21-16(20)11(3)18/h4,12-14,18H,3,5-9H2,1-2H3/b10-4+/t12-,13-,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LFJWMCVWUAPRBO-CFASOPCYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.3
+
+> <PUBCHEM_EXACT_MASS>
+309.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+309.35752
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+309.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+7 23 3
+8 14 6
+
+$$$$
+6440039
+ CDK 0403162237
+
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+ 28 55 1 0 0 0 0
+ 29 31 2 0 0 0 0
+ 29 56 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+M END
+> <cdk:Title>
+6440039
+
+> <PUBCHEM_COMPOUND_CID>
+6440039
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+660
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAAAAAADTzhmAYwCIMABACIAiDSCAACAAAgAAAIiAAIAMgKJCKAsRCHMAAmgACYqYfw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-3-phenyl-2-propenoic acid [(1S,7R,8R)-7-[(E)-1-oxo-3-phenylprop-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-3-phenylacrylic acid [(1S,7R,8R)-7-[(E)-3-phenylacryloyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H27NO4/c28-24(13-11-20-7-3-1-4-8-20)30-19-22-15-17-27-18-16-23(26(22)27)31-25(29)14-12-21-9-5-2-6-10-21/h1-14,22-23,26H,15-19H2/b13-11+,14-12+/t22-,23-,26-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IXWYFCPBLJYHAU-HANHJLQTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+4.9
+
+> <PUBCHEM_EXACT_MASS>
+417.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+417.49688
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CCC(C2C1COC(=O)C=CC3=CC=CC=C3)OC(=O)C=CC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC[C@H]([C@H]2[C@H]1COC(=O)/C=C/C3=CC=CC=C3)OC(=O)/C=C/C4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+417.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+20 22 8
+20 23 8
+21 24 8
+21 25 8
+22 26 8
+23 27 8
+24 29 8
+25 30 8
+26 28 8
+27 28 8
+29 31 8
+30 31 8
+6 32 5
+7 13 6
+
+$$$$
+6441496
+ CDK 0403162237
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0964 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 21 42 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+6441496
+
+> <PUBCHEM_COMPOUND_CID>
+6441496
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLJvLAsZmHUAhmwAHb6Yf4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,7,11,14,22H,6,8-10H2,1-3H3/b12-4+/t11-,14-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UFHUKMOBKQSATC-GVSRJGHBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=C3C(CCN3C=C2)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+77.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 19 5
+12 16 8
+15 16 8
+13 3 6
+6 15 8
+6 8 8
+7 25 5
+8 12 8
+
+$$$$
+6442293
+ CDK 0403162237
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 -0.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4255 1.1871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 4.4056 2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 52 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+6442293
+
+> <PUBCHEM_COMPOUND_CID>
+6442293
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+690
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAHgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO7/c1-5-13-8-11(2)20(4,25)19(24)26-10-14-16(27-12(3)22)9-21-7-6-15(17(14)21)28-18(13)23/h5,11,14-17,25H,6-10H2,1-4H3/b13-5-/t11-,14+,15-,16-,17-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FUOIHFZKSQBMKK-XRKWPLKMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+395.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+395.44676
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)OC(=O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)OC(=O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+395.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 5
+11 31 5
+19 25 5
+12 2 5
+18 4 6
+9 29 5
+
+$$$$
+6442685
+ CDK 0403162237
+
+ 65 66 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+6442685
+
+> <PUBCHEM_COMPOUND_CID>
+6442685
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+887
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-[[(E)-2-methyl-1-oxobut-2-enoxy]methyl]-2-butenoic acid [(5S,7R)-5-acetyloxy-7-[(E)-2-methyl-1-oxobut-2-enoxy]-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoic acid [(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H31NO8/c1-7-15(4)23(28)31-13-18(9-3)25(30)32-14-19-10-11-26-21(33-17(6)27)12-20(22(19)26)34-24(29)16(5)8-2/h7-11,20-21H,12-14H2,1-6H3/b15-7+,16-8+,18-9-/t20-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DYLUSUNCJYDAKT-PCIXYTJNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
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+
+> <PUBCHEM_MOLECULAR_WEIGHT>
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+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC/C(=C/C)/C(=O)OCC1=C2[C@@H](C[C@@H](N2C=C1)OC(=O)C)OC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
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+> <PUBCHEM_TOTAL_CHARGE>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
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+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
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+
+$$$$
+6442687
+ CDK 0403162237
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+M END
+> <cdk:Title>
+6442687
+
+> <PUBCHEM_COMPOUND_CID>
+6442687
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
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+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
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+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
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+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-[[(E)-2-methyl-1-oxobut-2-enoxy]methyl]-2-butenoic acid [(5S,7R)-5-acetyloxy-7-[(E)-2-methyl-1-oxobut-2-enoxy]-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoic acid [(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H31NO8/c1-7-15(4)23(28)31-13-18(9-3)25(30)32-14-19-10-11-26-21(33-17(6)27)12-20(22(19)26)34-24(29)16(5)8-2/h7-11,20-21H,12-14H2,1-6H3/b15-7+,16-8+,18-9+/t20-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
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+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H31NO8
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+> <PUBCHEM_MOLECULAR_WEIGHT>
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+> <PUBCHEM_OPENEYE_CAN_SMILES>
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+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
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+
+> <PUBCHEM_CACTVS_TPSA>
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+> <PUBCHEM_TOTAL_CHARGE>
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+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+13 14 8
+14 16 8
+15 16 8
+11 2 6
+9 13 8
+9 15 8
+
+$$$$
+6445133
+ CDK 0403162237
+
+ 60 61 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 56 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+M END
+> <cdk:Title>
+6445133
+
+> <PUBCHEM_COMPOUND_CID>
+6445133
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+647
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADFzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLJvbAsZmHUAhn4AHb6Yfw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S)-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S)-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S)-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S)-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,10,14,16,25-26H,9,11-12H2,1-6H3/b13-7+/t14-,16-,21-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IAXLVILDXLCQDO-IYEGRXQXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+409.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+409.47334
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1=C(C=C2)COC(=O)C(C(C)OC)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@H]1CCN2C1=C(C=C2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+107
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+409.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 5
+10 15 8
+15 19 8
+17 19 8
+12 3 5
+16 5 5
+8 10 8
+8 17 8
+
+$$$$
+6912281
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
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+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+6912281
+
+> <PUBCHEM_COMPOUND_CID>
+6912281
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4+/t11-,13-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BTHCJHQOYFUIMG-CDQUAFCBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 22 5
+15 3 6
+7 25 5
+8 26 5
+9 27 5
+
+$$$$
+10086314
+ CDK 0403162237
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
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+ 20 22 2 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+M END
+> <cdk:Title>
+10086314
+
+> <PUBCHEM_COMPOUND_CID>
+10086314
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+471
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAAAAAADTzhmAYyCIMABACIAiHSGAACAAAkAAAIiAEICMgKJjqAtRiHMQAmxgGYqYf/3CLOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl (1S,7R,8S)-7-benzoyloxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,7R,8S)-7-benzoyloxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl (1S,7R,8S)-7-benzoyloxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl (1S,7R,8S)-3-oxidanylidene-7-(phenylcarbonyloxy)-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,7R,8S)-7-benzoyloxy-3-keto-pyrrolizidine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H17NO5/c1-21-16(20)11-9-13(18)17-8-7-12(14(11)17)22-15(19)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12+,14-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BLPXTYJXRFGMQV-SCRDCRAPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+303.110673
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H17NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+303.30988
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COC(=O)C1CC(=O)N2C1C(CC2)OC(=O)C3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COC(=O)[C@H]1CC(=O)N2[C@@H]1[C@@H](CC2)OC(=O)C3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+72.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+303.110673
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 5
+16 18 8
+16 19 8
+18 20 8
+19 21 8
+20 22 8
+21 22 8
+7 23 5
+9 14 5
+
+$$$$
+10344513
+ CDK 0403162237
+
+ 59 62 0 0 0 0 0 0 0 0999 V2000
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+ 34 59 1 0 0 0 0
+M END
+> <cdk:Title>
+10344513
+
+> <PUBCHEM_COMPOUND_CID>
+10344513
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+773
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAAAAAADTzhmAYyCIMABACIAiHSGAICAAAkAAAIiAFICMgLJj6AtRyHMQAn5gGaqYf/3KLOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl (1S,2R,7S,8R)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenyl-acetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,2R,7S,8R)-7-benzoyloxy-2-[(2S)-2-methoxy-1-oxo-2-phenylethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl (1S,2R,7S,8R)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl (1S,2R,7S,8R)-2-[(2S)-2-methoxy-2-phenyl-ethanoyl]oxy-3-oxidanylidene-7-(phenylcarbonyloxy)-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,2R,7S,8R)-7-benzoyloxy-3-keto-2-[(2S)-2-methoxy-2-phenyl-acetyl]oxy-pyrrolizidine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H25NO8/c1-31-20(15-9-5-3-6-10-15)25(30)34-21-18(24(29)32-2)19-17(13-14-26(19)22(21)27)33-23(28)16-11-7-4-8-12-16/h3-12,17-21H,13-14H2,1-2H3/t17-,18-,19-,20-,21+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JXPIBNWRJNJPNQ-UQVNRYHBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.7
+
+> <PUBCHEM_EXACT_MASS>
+467.158017
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H25NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+467.4679
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COC(C1=CC=CC=C1)C(=O)OC2C(C3C(CCN3C2=O)OC(=O)C4=CC=CC=C4)C(=O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CO[C@@H](C1=CC=CC=C1)C(=O)O[C@@H]2[C@H]([C@@H]3[C@H](CCN3C2=O)OC(=O)C4=CC=CC=C4)C(=O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+467.158017
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 6
+10 35 6
+11 17 6
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+24 28 8
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+32 34 8
+33 34 8
+20 8 5
+
+$$$$
+10433214
+ CDK 0403162237
+
+ 66 67 0 0 0 0 0 0 0 0999 V2000
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+ 24 26 1 0 0 0 0
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+ 25 52 1 0 0 0 0
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+ 25 54 1 0 0 0 0
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+ 28 59 1 0 0 0 0
+ 30 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 31 63 1 0 0 0 0
+ 31 64 1 0 0 0 0
+ 31 65 1 0 0 0 0
+M END
+> <cdk:Title>
+10433214
+
+> <PUBCHEM_COMPOUND_CID>
+10433214
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+740
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACBBYAoQAHUAAHIACQIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-[(3-hydroxy-3-methyl-butanoyl)oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-[(3-hydroxy-3-methyl-1-oxobutoxy)methyl]-2-butenoic acid [(1S,7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-[(3-hydroxy-3-methylbutanoyl)oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-[(3-methyl-3-oxidanyl-butanoyl)oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-[(3-hydroxy-3-methyl-butanoyl)oxymethyl]but-2-enoic acid [(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H35NO7/c1-6-15(3)21(26)31-18-9-11-24-10-8-17(20(18)24)14-30-22(27)16(7-2)13-29-19(25)12-23(4,5)28/h6-7,17-18,20,28H,8-14H2,1-5H3/b15-6-,16-7-/t17-,18-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IFOJBJYZVQYKHB-HEWCMQNGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.3
+
+> <PUBCHEM_EXACT_MASS>
+437.241352
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H35NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+437.5265
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)COC(=O)CC(C)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/COC(=O)CC(C)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+437.241352
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 6
+10 16 6
+9 32 5
+
+$$$$
+10497165
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 6.2320 0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7066 -1.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2151 0.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5752 3.0458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3660 2.0740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5000 1.5740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2320 1.5740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4849 1.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0796 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5640 3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9691 2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -1.1580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9659 -0.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4659 -1.4168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.0000 -0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4659 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0832 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0159 -2.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7115 -2.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2453 -2.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6560 -0.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8460 0.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5104 -0.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1338 -1.5295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9290 -3.4589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7759 -3.6858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0029 -2.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
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+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+10497165
+
+> <PUBCHEM_COMPOUND_CID>
+10497165
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3/b11-9-/t12-,13+,14+,16+,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KUYRTCOXLIWTED-CBUSBSAZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 5
+15 3 6
+7 25 6
+8 26 5
+9 27 6
+
+$$$$
+10502318
+ CDK 0403162237
+
+ 55 58 0 0 0 0 0 0 0 0999 V2000
+ 2.1045 2.9544 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3415 1.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8292 -1.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8090 1.3721 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6180 0.7843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3084 -0.1603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4271 1.3721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.0063 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1180 2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3143 -0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1180 2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2016 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2469 -0.0900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4131 -1.2322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.7570 -0.4908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 1.4403 0.5327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1828 2.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6233 -0.9311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3320 -0.0394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2662 0.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9124 -1.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7296 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+10502318
+
+> <PUBCHEM_COMPOUND_CID>
+10502318
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+629
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAWLEgAAAAAAAAAAWAAAAAAAAHgIAAAAADXzhgEYCCAMABAAIAACQCAIAAAAAAAAAAAFIAAADABYAgAQHAAAHIACSAAH4/H7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29ClNO5/c1-12-8-18(2)9-15(22)25-14-5-7-21(11-20)6-4-13(16(14)21)10-24-17(23)19(12,3)26-18/h12-14,16H,4-11H2,1-3H3/q+1/t12-,13-,14-,16-,18-,19+,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JJCDRTHMNMTXBJ-AXKYUECFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+386.173426
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29ClNO5+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+386.89026
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(CC(=O)OC3CC[N+]4(C3C(CC4)COC(=O)C1(O2)C)CCl)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CC[N@+]4([C@@H]3[C@H](CC4)COC(=O)[C@]1(O2)C)CCl)C
+
+> <PUBCHEM_CACTVS_TPSA>
+61.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+386.173426
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+7
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 29 6
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+7 15 6
+8 27 6
+9 28 6
+
+$$$$
+10572291
+ CDK 0403162237
+
+ 57 60 0 0 0 0 0 0 0 0999 V2000
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+ 27 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+10572291
+
+> <PUBCHEM_COMPOUND_CID>
+10572291
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAAAAAADXzhmAYyCIMABACIAiDSCAICAAAgAAAIiAFICIgLJjKAsRyHMAAmwAGaqAf69ioOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H29NO5/c1-15-12-19(24)28-18-9-11-23-10-8-17(20(18)23)14-26-21(25)22(15,2)27-13-16-6-4-3-5-7-16/h3-7,15,17-18,20H,8-14H2,1-2H3/t15-,17?,18+,20+,22+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LCNPKRKJAWTVHU-RPUYZDEMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+387.204573
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H29NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+387.46936
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)OCC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(CC3)COC(=O)[C@]1(C)OCC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+65.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+387.204573
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 21 6
+23 24 8
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+26 28 8
+27 28 8
+15 3 5
+7 29 6
+8 30 3
+9 31 6
+
+$$$$
+10717096
+ CDK 0403162237
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 7 1
+M END
+> <cdk:Title>
+10717096
+
+> <PUBCHEM_COMPOUND_CID>
+10717096
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+623
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgIACAAADXzhgEYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29ClNO5/c1-12-8-13(2)19(3,24)18(23)25-10-14-4-6-21(11-20)7-5-15(17(14)21)26-16(22)9-12/h9,13-15,17,24H,4-8,10-11H2,1-3H3/q+1/b12-9-/t13-,14-,15-,17-,19-,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LGHRCDVEZVROEB-DDYGGJQXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.2
+
+> <PUBCHEM_EXACT_MASS>
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+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29ClNO5+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
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+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CC[N+]3(C2C(CC3)COC(=O)C1(C)O)CCl)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\C(=O)O[C@@H]2CC[N+]3([C@@H]2[C@H](CC3)COC(=O)[C@]1(C)O)CCl)/C
+
+> <PUBCHEM_CACTVS_TPSA>
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+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 31 6
+20 25 6
+19 5 5
+7 15 3
+8 27 6
+9 28 5
+
+$$$$
+10738499
+ CDK 0403162237
+
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+ 26 27 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+M END
+> <cdk:Title>
+10738499
+
+> <PUBCHEM_COMPOUND_CID>
+10738499
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+659
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQQHEAAGgACaIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO6/c1-12-9-13(2)20(4,27-14(3)22)19(24)25-11-15-5-7-21-8-6-16(18(15)21)26-17(23)10-12/h10,13,15-16,18H,5-9,11H2,1-4H3/b12-10-/t13-,15-,16-,18-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SQXZSOKMIUYJBP-GWJCICOPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.1
+
+> <PUBCHEM_EXACT_MASS>
+379.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+379.44736
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)OC(=O)C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+379.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 6
+18 24 6
+16 3 5
+8 28 6
+9 29 5
+
+$$$$
+10739462
+ CDK 0403162237
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
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+ 28 57 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+10739462
+
+> <PUBCHEM_COMPOUND_CID>
+10739462
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+705
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAEAAAADXzhgAYCCAMQBACIAiDSCAIAAAAgAAAgCAFIAEgDBBIAoQQHEAAGgACaIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO7/c1-12-9-13(2)20(4,28-14(3)22)19(24)26-11-15-5-7-21(25)8-6-16(18(15)21)27-17(23)10-12/h10,13,15-16,18H,5-9,11H2,1-4H3/b12-10-/t13-,15-,16-,18-,20-,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZWSRKXMUQMZSQI-KIHUEXJLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+395.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+395.44676
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CC[N+]3(C2C(CC3)COC(=O)C1(C)OC(=O)C)[O-])C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\C(=O)O[C@@H]2CC[N+]3([C@@H]2[C@H](CC3)COC(=O)[C@]1(C)OC(=O)C)[O-])/C
+
+> <PUBCHEM_CACTVS_TPSA>
+97
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+395.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 3
+10 30 5
+11 31 6
+20 25 6
+19 4 5
+9 29 6
+
+$$$$
+10787656
+ CDK 0403162237
+
+ 60 62 0 0 0 0 0 0 0 0999 V2000
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+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+M END
+> <cdk:Title>
+10787656
+
+> <PUBCHEM_COMPOUND_CID>
+10787656
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+705
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBoAoQAHUAAGgACbIQP42LOOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO7/c1-12-7-13(2)21(3,26)20(25)28-11-14-9-15(10-17(23)27-4)22-6-5-16(19(14)22)29-18(24)8-12/h8,13-16,19,26H,5-7,9-11H2,1-4H3/b12-8-/t13-,14-,15-,16-,19-,21-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+REORBMULUMCELM-JFJOTHBMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+409.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+409.47334
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(CC3CC(=O)OC)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](C[C@@H]3CC(=O)OC)COC(=O)[C@]1(C)O)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+409.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 31 5
+11 17 5
+13 35 6
+22 27 6
+21 6 5
+9 30 6
+
+$$$$
+11233017
+ CDK 0403162237
+
+ 52 55 0 0 0 0 0 0 0 0999 V2000
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+ 23 25 2 0 0 0 0
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+ 24 25 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+M END
+> <cdk:Title>
+11233017
+
+> <PUBCHEM_COMPOUND_CID>
+11233017
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+390
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAAAAAADTzhmAYwAIMABACAAiBCAAACAAAgAAAIiAAICIgKJiKAsRiHMAAmwAGYqAfw0CIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,7S,8R)-1-benzyloxy-7-(benzyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,7S,8R)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,7S,8R)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,7S,8R)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,7S,8R)-1-benzoxy-7-(benzoxymethyl)pyrrolizidine
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H27NO2/c1-3-7-18(8-4-1)15-24-17-20-11-13-23-14-12-21(22(20)23)25-16-19-9-5-2-6-10-19/h1-10,20-22H,11-17H2/t20-,21-,22-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LOTLURLCPLQVRY-YPAWHYETSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.6
+
+> <PUBCHEM_EXACT_MASS>
+337.204179
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H27NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.45528
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CCC(C2C1COCC3=CC=CC=C3)OCC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC[C@H]([C@H]2[C@H]1COCC3=CC=CC=C3)OCC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+21.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.204179
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 6
+14 16 8
+14 17 8
+15 18 8
+15 19 8
+16 20 8
+17 21 8
+18 23 8
+19 24 8
+20 22 8
+21 22 8
+23 25 8
+24 25 8
+4 26 5
+5 11 6
+
+$$$$
+11303112
+ CDK 0403162237
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
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+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+M END
+> <cdk:Title>
+11303112
+
+> <PUBCHEM_COMPOUND_CID>
+11303112
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+350
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAkAAAAAAAWAAAAAAAAHgAACAAADTzxgAcACAMABgAIAACQCAAAAAAAAAAAAAEIAAASEB4AgAAnQAAHIACUAAH++AoOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,2R,7S,8R)-2-hydroxy-7-tetrahydropyran-2-yloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,2R,7S,8R)-2-hydroxy-7-(2-oxanyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,2R,7S,8R)-2-hydroxy-7-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,2R,7S,8R)-7-(oxan-2-yloxy)-2-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,2R,7S,8R)-2-hydroxy-7-tetrahydropyran-2-yloxy-pyrrolizidine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO5/c15-8-7-14-5-4-9(12(14)11(8)13(16)17)19-10-3-1-2-6-18-10/h8-12,15H,1-7H2,(H,16,17)/t8-,9-,10?,11-,12-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VXNQUPDVMMJUAB-VMDHPBBASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.8
+
+> <PUBCHEM_EXACT_MASS>
+271.141973
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+271.30954
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CCOC(C1)OC2CCN3C2C(C(C3)O)C(=O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CCOC(C1)O[C@H]2CCN3[C@@H]2[C@H]([C@H](C3)O)C(=O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+79.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+271.141973
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+15 30 3
+10 2 5
+7 20 6
+9 14 5
+
+$$$$
+11369281
+ CDK 0403162237
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
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+ 1.8711 -1.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1289 -2.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
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+ 9 2 1 1 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 19 44 1 0 0 0 0
+M END
+> <cdk:Title>
+11369281
+
+> <PUBCHEM_COMPOUND_CID>
+11369281
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+339
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACEB4AgAAHQAAHIACQAAH+2AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+ethyl (1R,2R,7S,8R)-7-tert-butoxy-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,2R,7S,8R)-2-hydroxy-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+ethyl (1R,2R,7S,8R)-2-hydroxy-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+ethyl (1R,2R,7S,8R)-7-[(2-methylpropan-2-yl)oxy]-2-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,2R,7S,8R)-7-tert-butoxy-2-hydroxy-pyrrolizidine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H25NO4/c1-5-18-13(17)11-9(16)8-15-7-6-10(12(11)15)19-14(2,3)4/h9-12,16H,5-8H2,1-4H3/t9-,10-,11-,12-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MNIXWHHTEZTIOY-BJDJZHNGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+271.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+271.3526
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCOC(=O)C1C(CN2C1C(CC2)OC(C)(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCOC(=O)[C@H]1[C@H](CN2[C@H]1[C@H](CC2)OC(C)(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+59
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+271.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+9 2 5
+6 20 6
+7 13 5
+
+$$$$
+14287858
+ CDK 0403162237
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 0.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5205 -2.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1678 -2.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.9785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 1.5120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0964 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 3.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.4210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.4030 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2285 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5842 -2.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1478 -3.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9028 -2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3282 -3.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 15 1 0 0 0 0
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+ 16 3 1 6 0 0 0
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+ 8 10 1 0 0 0 0
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+ 12 14 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 2 0 0 0 0
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+ 16 18 1 0 0 0 0
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+ 16 22 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 24 2 0 0 0 0
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+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 39 1 0 0 0 0
+ 24 40 1 0 0 0 0
+ 24 41 1 0 0 0 0
+ 25 43 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+M END
+> <cdk:Title>
+14287858
+
+> <PUBCHEM_COMPOUND_CID>
+14287858
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+615
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADFzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLNvbAsZmHUAhn4AHb+Yf4/B5OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H21NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,6,14,20,23H,2,5,7-10H2,1H3/b12-3+/t14-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MBDAQMQGMNJGEY-QCMGUAFYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+347.136887
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H21NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+347.36244
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=C3C(CCN3C=C2)OC1=O)(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(=C)[C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+98
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+347.136887
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 14 8
+13 14 8
+16 3 6
+7 13 8
+7 9 8
+8 26 5
+9 12 8
+
+$$$$
+14589311
+ CDK 0403162237
+
+ 57 60 0 0 0 0 0 0 0 0999 V2000
+ 3.6180 -0.1186 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2747 -2.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4271 -0.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6825 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7676 -0.8874 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1496 -0.8874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9586 -1.4752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.4586 0.0636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.2683 -2.4198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.4586 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2624 -2.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5704 -1.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3406 -0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6798 -1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8708 0.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8090 0.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8763 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0302 -0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2058 0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6898 2.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3428 -3.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0651 0.1925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3938 0.6802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1977 -3.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8688 -2.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1364 -1.7268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8814 -0.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.8942 1.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6242 0.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5287 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6658 -1.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5318 -1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7074 0.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5702 1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7042 1.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8984 0.9138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7612 1.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8952 1.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3644 1.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4984 1.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6356 0.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7196 0.0246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 24 1 0 0 0 0
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+ 17 38 1 0 0 0 0
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+ 21 55 1 0 0 0 0
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+ 24 52 1 0 0 0 0
+ 24 53 1 0 0 0 0
+ 24 54 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 57 1 0 0 0 0
+M END
+> <cdk:Title>
+14589311
+
+> <PUBCHEM_COMPOUND_CID>
+14589311
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+566
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAgAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAWLAABAAAAHhAAAEAADzzhuAZyCIMABAGIAiDSCAACAAAgAAAIiAEIAIgKID6AkRGHIAAnoACYiAf+2PKPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO3Si/c1-20(2,3)26(4,5)24-14-21-16(15-9-7-6-8-10-15)13-22-12-11-17(18(21)22)25-19(21)23/h6-10,16-18H,11-14H2,1-5H3/t16-,17-,18+,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YHTKEMVQVPEAKU-WIRSXHRWSA-N
+
+> <PUBCHEM_EXACT_MASS>
+373.20732
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO3Si
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+373.56124
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)(C)[Si](C)(C)OCC12C(CN3C1C(CC3)OC2=O)C4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)(C)[Si](C)(C)OC[C@]12[C@H](CN3[C@H]1[C@@H](CC3)OC2=O)C4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+38.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+373.20732
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 17 8
+15 18 8
+17 21 8
+18 22 8
+21 26 8
+22 26 8
+6 13 6
+7 27 6
+8 15 5
+9 29 6
+
+$$$$
+14589313
+ CDK 0403162237
+
+ 48 52 0 0 0 0 0 0 0 0999 V2000
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+ 26 47 1 0 0 0 0
+ 27 48 1 0 0 0 0
+M END
+> <cdk:Title>
+14589313
+
+> <PUBCHEM_COMPOUND_CID>
+14589313
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+595
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLEgAAwYAAAAAAWLAABQAAAHgAAAAAADzzhmAYwCIMABACIAiDSCAACAAAkAAAIiAEICMgKJj6AtRmHMQAn4AGYqYf+2PKPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H21NO4/c24-20(16-9-5-2-6-10-16)26-14-22-17(15-7-3-1-4-8-15)13-23-12-11-18(19(22)23)27-21(22)25/h1-10,17-19H,11-14H2/t17-,18-,19+,22+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HSHQVVGEZVTGHA-IWQHBPENSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
+
+> <PUBCHEM_EXACT_MASS>
+363.147058
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H21NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+363.40644
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC(C3(C2C1OC3=O)COC(=O)C4=CC=CC=C4)C5=CC=CC=C5
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2C[C@@H]([C@]3([C@@H]2[C@@H]1OC3=O)COC(=O)C4=CC=CC=C4)C5=CC=CC=C5
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+363.147058
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 16 8
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+9 30 6
+
+$$$$
+14659818
+ CDK 0403162237
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+14659818
+
+> <PUBCHEM_COMPOUND_CID>
+14659818
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+584
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-(hydroxymethyl)-2-butenoic acid [(1S,7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylolbut-2-enoic acid [(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5+/t14-,15-,16-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MUIDVKVQYZTVRF-REMLJIELSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
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+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](CC2)COC(=O)/C(=C/C)/CO)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 3
+10 2 6
+8 26 5
+9 15 6
+
+$$$$
+16082455
+ CDK 0403162237
+
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+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+M END
+> <cdk:Title>
+16082455
+
+> <PUBCHEM_COMPOUND_CID>
+16082455
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+585
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+11
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAcCCAMABAAIAACQCAAAAAAAAAAAAAGIAAATABoAgCAnAAAGAACWAAH////egAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+O3-ethyl O1,O2-dimethyl (1S,2S,3S,6S,7S,8S)-6,7-bis(methoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,3-tricarboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,2S,3S,6S,7S,8S)-6,7-bis(methoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,3-tricarboxylic acid O3-ethyl ester O1,O2-dimethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+3-O-ethyl 1-O,2-O-dimethyl (1S,2S,3S,6S,7S,8S)-6,7-bis(methoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,3-tricarboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+O3-ethyl O1,O2-dimethyl (1S,2S,3S,6S,7S,8S)-6,7-bis(methoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,3-tricarboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,2S,3S,6S,7S,8S)-6,7-bis(methoxymethoxy)pyrrolizidine-1,2,3-tricarboxylic acid O3-ethyl ester O1,O2-dimethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO10/c1-6-27-18(22)14-12(17(21)26-5)11(16(20)25-4)13-15(29-9-24-3)10(7-19(13)14)28-8-23-2/h10-15H,6-9H2,1-5H3/t10-,11-,12-,13-,14-,15+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KYMKILWLXLPJDK-WCBJTDJXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.3
+
+> <PUBCHEM_EXACT_MASS>
+419.179146
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO10
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+419.42356
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCOC(=O)C1C(C(C2N1CC(C2OCOC)OCOC)C(=O)OC)C(=O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCOC(=O)[C@@H]1[C@H]([C@@H]([C@@H]2N1C[C@@H]([C@H]2OCOC)OCOC)C(=O)OC)C(=O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+119
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 1 5
+12 30 5
+13 19 5
+15 20 5
+16 21 6
+18 2 6
+
+$$$$
+21144858
+ CDK 0403162237
+
+ 56 59 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 6 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+21144858
+
+> <PUBCHEM_COMPOUND_CID>
+21144858
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OAAAAAAAIAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgCUCAAADDzhmAYyyINQRACIAiTSSACCAAAgAgAoiAEIbIoKJjqAsZmHMABm0AGY6Af+2CIOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+N-hydroxy-2-[(7-methoxycarbonyl-7-phenylselanyl-1,2,3,5,6,8-hexahydropyrrolizin-1-yl)oxymethyl]benzeneamine oxide
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+N-hydroxy-2-[[7-methoxycarbonyl-7-(phenylseleno)-1,2,3,5,6,8-hexahydropyrrolizin-1-yl]oxymethyl]benzeneamine oxide
+
+> <PUBCHEM_IUPAC_NAME>
+N-hydroxy-2-[(7-methoxycarbonyl-7-phenylselanyl-1,2,3,5,6,8-hexahydropyrrolizin-1-yl)oxymethyl]benzeneamine oxide
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+2-[(7-methoxycarbonyl-7-phenylselanyl-1,2,3,5,6,8-hexahydropyrrolizin-1-yl)oxymethyl]-N-oxidanyl-benzeneamine oxide
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-[[7-carbomethoxy-7-(phenylseleno)pyrrolizidin-1-yl]oxymethyl]-N-hydroxy-benzeneamine oxide
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H26N2O5Se/c1-28-21(25)22(30-17-8-3-2-4-9-17)12-14-23-13-11-19(20(22)23)29-15-16-7-5-6-10-18(16)24(26)27/h2-10,19-20,24,26H,11-15H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AAPNYECJGIEDCA-UHFFFAOYSA-N
+
+> <PUBCHEM_EXACT_MASS>
+478.100693
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H26N2O5Se
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+477.41224
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COC(=O)C1(CCN2C1C(CC2)OCC3=CC=CC=C3[NH+](O)[O-])[Se]C4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COC(=O)C1(CCN2C1C(CC2)OCC3=CC=CC=C3[NH+](O)[O-])[Se]C4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+80.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+478.100693
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 16 3
+18 20 8
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+20 25 8
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+28 30 8
+29 30 8
+9 7 3
+
+$$$$
+21581303
+ CDK 0403162237
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 6 1
+M END
+> <cdk:Title>
+21581303
+
+> <PUBCHEM_COMPOUND_CID>
+21581303
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAQCAAADXzhgAYCCAPABgCIAiDSCAIAAAAgAAAACIFIAEgDBBIAoQAHUAAGkACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3/p+1/b11-9-/t12-,13+,14+,16+,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KUYRTCOXLIWTED-CBUSBSAZSA-O
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+338.196748
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H28NO5+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+338.41862
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CC[NH+]3C2C(CC3)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C/C(=C\C(=O)O[C@@H]2CC[NH+]3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+77.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+338.196748
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+18 23 5
+17 4 6
+7 25 6
+8 27 5
+9 28 6
+
+$$$$
+21626760
+ CDK 0403162237
+
+ 70 71 0 0 0 0 0 0 0 0999 V2000
+ 2.9782 -1.6024 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9151 -2.5420 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0261 0.7220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3153 -0.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 3.1835 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 2.1835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7369 1.8788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.8396 1.8745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.3205 2.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7369 3.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 2.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0476 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3367 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6259 -1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6044 -1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1861 -2.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13.8656 -2.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9646 -2.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7918 1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.7814 2.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 3.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 3.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 4.0551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0918 4.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3027 3.8025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7911 3.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7911 2.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4338 0.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0270 0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5308 1.3351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9385 0.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7229 -0.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3162 -0.8482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2437 0.1762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6514 -0.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9779 -2.0142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5703 -1.4808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0121 -1.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6054 -2.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2182 -1.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6250 -0.9718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5796 -2.7095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3150 -3.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7925 -2.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 -0.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6413 -0.0178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1638 -0.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.0582 -2.8206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.4549 -2.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6730 -1.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6364 -3.6851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4184 -4.0818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8151 -3.2999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7720 -2.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3752 -3.0453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1572 -3.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 19 1 0 0 0 0
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+ 22 53 1 0 0 0 0
+ 22 54 1 0 0 0 0
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+ 23 57 1 0 0 0 0
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+ 26 62 1 0 0 0 0
+ 26 63 1 0 0 0 0
+ 26 64 1 0 0 0 0
+ 27 68 1 0 0 0 0
+ 27 69 1 0 0 0 0
+ 27 70 1 0 0 0 0
+M END
+> <cdk:Title>
+21626760
+
+> <PUBCHEM_COMPOUND_CID>
+21626760
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+425
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHhAAAAAADTzhoAdCCAMABAEAAAAAAAAAAAAAAAAAAAAIAAASAAIAgAAlAAAGAACUAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+trimethyl-[2-[[(1S,7S,8S)-7-(2-trimethylsilylethoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxymethoxy]ethyl]silane
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+trimethyl-[2-[[(1S,7S,8S)-7-(2-trimethylsilylethoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxymethoxy]ethyl]silane
+
+> <PUBCHEM_IUPAC_NAME>
+trimethyl-[2-[[(1S,7S,8S)-7-(2-trimethylsilylethoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxymethoxy]ethyl]silane
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+trimethyl-[2-[[(1S,7S,8S)-7-(2-trimethylsilylethoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxymethoxy]ethyl]silane
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+trimethyl-[2-[[(1S,7S,8S)-7-(2-trimethylsilylethoxymethoxymethyl)pyrrolizidin-1-yl]oxymethoxy]ethyl]silane
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H43NO4Si2/c1-26(2,3)13-11-22-16-24-15-18-7-9-21-10-8-19(20(18)21)25-17-23-12-14-27(4,5)6/h18-20H,7-17H2,1-6H3/t18-,19+,20+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JYTJTNKJCUSJCD-AABGKKOBSA-N
+
+> <PUBCHEM_EXACT_MASS>
+417.273062
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H43NO4Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+417.73072
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C[Si](C)(C)CCOCOCC1CCN2C1C(CC2)OCOCC[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[Si](C)(C)CCOCOC[C@H]1CCN2[C@@H]1[C@H](CC2)OCOCC[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+40.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+417.273062
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 3 5
+8 28 6
+9 15 6
+
+$$$$
+21670206
+ CDK 0403162237
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
+ 6.1057 -1.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3787 0.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 0.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5888 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6106 -1.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2579 -1.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8488 1.0900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8488 0.0900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.7951 -0.2148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.8978 -0.2191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.3787 0.5900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.7951 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3100 0.5900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.8978 1.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5888 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0842 -1.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8787 1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0627 -1.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8780 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2904 -0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3787 2.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7447 0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0126 1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3016 -2.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8500 -0.7600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4075 -0.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2854 -0.3161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6604 0.0376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3324 1.7039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5440 1.9616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0285 0.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8971 -0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4183 0.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6838 -0.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2713 -2.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7502 -2.9567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4847 -2.4779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9349 -2.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6694 -1.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1906 -0.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3226 2.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4757 2.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9156 2.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6887 2.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8417 2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4347 0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2816 0.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0547 1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7026 1.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 -2.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1100 -2.9187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8913 -2.5207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 11 2 1 1 0 0 0
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+ 23 43 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 24 53 1 0 0 0 0
+M END
+> <cdk:Title>
+21670206
+
+> <PUBCHEM_COMPOUND_CID>
+21670206
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+506
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAAGQGAIAAAAAAAAAAAFIAAADEB4AgAAHQAAHJgCSAAH//A7OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl (1S,2R,6R,7R,8R)-6,7-ditert-butoxy-2-hydroxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,2R,6R,7R,8R)-2-hydroxy-6,7-bis[(2-methylpropan-2-yl)oxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl (1S,2R,6R,7R,8R)-2-hydroxy-6,7-bis[(2-methylpropan-2-yl)oxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl (1S,2R,6R,7R,8R)-6,7-bis[(2-methylpropan-2-yl)oxy]-2-oxidanyl-3-oxidanylidene-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,2R,6R,7R,8R)-6,7-ditert-butoxy-2-hydroxy-3-keto-pyrrolizidine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H29NO6/c1-16(2,3)23-9-8-18-11(13(9)24-17(4,5)6)10(15(21)22-7)12(19)14(18)20/h9-13,19H,8H2,1-7H3/t9-,10+,11-,12-,13+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KREDTELLGPNPSB-MLGHIDQZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+343.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+343.41526
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)(C)OC1CN2C(C1OC(C)(C)C)C(C(C2=O)O)C(=O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)(C)O[C@@H]1CN2[C@@H]([C@H]1OC(C)(C)C)[C@@H]([C@H](C2=O)O)C(=O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+343.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+7
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+10 15 6
+11 2 5
+13 3 5
+8 25 6
+
+$$$$
+22524559
+ CDK 0403162237
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6401 2.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 44 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+22524559
+
+> <PUBCHEM_COMPOUND_CID>
+22524559
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+629
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbMYP4/B5OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,12-15,20,23H,2,5-9H2,1,3H3/b11-4+/t12-,13+,14+,15+,18+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MCWACAVORNFEFS-OBAGGSNVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(=C)[C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 5
+11 2 5
+18 5 6
+8 26 5
+9 27 5
+
+$$$$
+23305279
+ CDK 0403162237
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
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+ 26 52 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+23305279
+
+> <PUBCHEM_COMPOUND_CID>
+23305279
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+690
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAHgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO7/c1-5-13-8-11(2)20(4,25)19(24)26-10-14-16(27-12(3)22)9-21-7-6-15(17(14)21)28-18(13)23/h5,11,14-17,25H,6-10H2,1-4H3/b13-5+/t11-,14+,15-,16-,17-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FUOIHFZKSQBMKK-WAXDEFQOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+395.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+395.44676
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)OC(=O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)OC(=O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+395.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 5
+11 31 5
+19 25 5
+12 2 5
+18 4 6
+9 29 5
+
+$$$$
+44148183
+ CDK 0403162237
+
+ 65 66 0 0 0 0 0 0 0 0999 V2000
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+ 34 65 1 0 0 0 0
+M END
+> <cdk:Title>
+44148183
+
+> <PUBCHEM_COMPOUND_CID>
+44148183
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+887
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-[[(E)-2-methyl-1-oxobut-2-enoxy]methyl]-2-butenoic acid [5-acetyloxy-7-[(E)-2-methyl-1-oxobut-2-enoxy]-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoic acid [5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H31NO8/c1-7-15(4)23(28)31-13-18(9-3)25(30)32-14-19-10-11-26-21(33-17(6)27)12-20(22(19)26)34-24(29)16(5)8-2/h7-11,20-21H,12-14H2,1-6H3/b15-7+,16-8+,18-9+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DYLUSUNCJYDAKT-LLCSTJSRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
+
+> <PUBCHEM_EXACT_MASS>
+473.204967
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H31NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+473.51554
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC/C(=C\C)/C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+110
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+473.204967
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 3
+13 14 8
+14 16 8
+15 16 8
+11 2 3
+9 13 8
+9 15 8
+
+$$$$
+46861355
+ CDK 0403162237
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
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+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+46861355
+
+> <PUBCHEM_COMPOUND_CID>
+46861355
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+603
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADdzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO5/c1-5-13-10-12(2)19(4,23)17(22)24-11-14-6-8-20-9-7-15(18(14,20)3)25-16(13)21/h5,12,14-15,23H,6-11H2,1-4H3/b13-5-
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DBPADVXTTMANJT-ACAGNQJTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.1
+
+> <PUBCHEM_EXACT_MASS>
+351.204573
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.43726
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2CCN3C2(C(CC3)OC1=O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(C(C(=O)OCC2CCN3C2(C(CC3)OC1=O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.204573
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19 23 3
+17 4 3
+7 14 3
+8 15 3
+9 13 3
+
+$$$$
+51413602
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 5 1
+M END
+> <cdk:Title>
+51413602
+
+> <PUBCHEM_COMPOUND_CID>
+51413602
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+515
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAQAAAADTzhgAYCCAPABACIAiDSCAAAAAAgAAAACIEIAEgCBBIAoQAHEAAGkACYIYP42BIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO4/c1-4-13-9-11(2)12(3)17(20)22-10-14-5-7-19-8-6-15(16(14)19)23-18(13)21/h4,11-12,14-16H,5-10H2,1-3H3/p+1/b13-4+/t11-,12-,14+,15+,16+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NSESUDTWEGLOPE-VLLWJIBDSA-O
+
+> <PUBCHEM_XLOGP3_AA>
+2.9
+
+> <PUBCHEM_EXACT_MASS>
+322.201833
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H28NO4+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+322.41922
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2CC[NH+]3C2C(CC3)OC1=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@@H]([C@@H](C(=O)OC[C@H]2CC[NH+]3[C@H]2[C@@H](CC3)OC1=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+57
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+322.201833
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 20 5
+17 21 6
+6 24 5
+7 26 5
+8 27 5
+
+$$$$
+52340564
+ CDK 0403162237
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.4530 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.4753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4061 0.9865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 0.9865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4949 2.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 1.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0181 1.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.9465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.4576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6990 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5464 3.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2124 0.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.7183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 2.9784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5623 1.4987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5606 2.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 0.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 0.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.5738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -2.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -2.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2606 -2.2153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2607 -3.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1375 -3.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.6477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2638 -3.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
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+ 18 4 1 1 0 0 0
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+ 8 27 1 6 0 0 0
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+ 10 12 1 0 0 0 0
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+ 11 13 1 0 0 0 0
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+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 24 2 3 0 0 0
+ 20 21 1 0 0 0 0
+ 20 23 1 1 0 0 0
+ 20 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 25 55 1 0 0 0 0
+M CHG 1 6 1
+M END
+> <cdk:Title>
+52340564
+
+> <PUBCHEM_COMPOUND_CID>
+52340564
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+603
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAQCAAADdzhgAYCCAPABgCIAiDSCAIAAAAgAAAACIFIAEgDBBIAoQAHUAAGkACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO5/c1-5-13-10-12(2)19(4,23)17(22)24-11-14-6-8-20-9-7-15(18(14,20)3)25-16(13)21/h5,12,14-15,23H,6-11H2,1-4H3/p+1/t12-,14+,15-,18+,19+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DBPADVXTTMANJT-VXFOTIGLSA-O
+
+> <PUBCHEM_XLOGP3_AA>
+2.1
+
+> <PUBCHEM_EXACT_MASS>
+352.212398
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H30NO5+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+352.4452
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2CC[NH+]3C2(C(CC3)OC1=O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1C[C@H]([C@](C(=O)OC[C@@H]2CC[NH+]3[C@@]2([C@@H](CC3)OC1=O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+77.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+352.212398
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19 24 1
+20 23 5
+18 4 5
+7 14 6
+8 27 6
+9 28 5
+
+$$$$
+52340565
+ CDK 0403162237
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4061 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.1032 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0181 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6990 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2124 0.8945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5623 1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5606 2.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 0.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.0322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 0.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2606 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2607 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1375 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2638 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
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+ 3 16 2 0 0 0 0
+ 17 4 1 1 0 0 0
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+ 8 26 1 6 0 0 0
+ 9 13 1 0 0 0 0
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+ 10 11 1 0 0 0 0
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+ 10 29 1 0 0 0 0
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+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
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+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 23 1 1 0 0 0
+ 19 41 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 24 2 3 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+52340565
+
+> <PUBCHEM_COMPOUND_CID>
+52340565
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+603
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADdzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO5/c1-5-13-10-12(2)19(4,23)17(22)24-11-14-6-8-20-9-7-15(18(14,20)3)25-16(13)21/h5,12,14-15,23H,6-11H2,1-4H3/t12-,14+,15-,18+,19+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DBPADVXTTMANJT-VXFOTIGLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.1
+
+> <PUBCHEM_EXACT_MASS>
+351.204573
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.43726
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2CCN3C2(C(CC3)OC1=O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1C[C@H]([C@](C(=O)OC[C@@H]2CCN3[C@@]2([C@@H](CC3)OC1=O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.204573
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19 23 5
+20 24 1
+17 4 5
+7 14 6
+8 26 6
+9 27 5
+
+$$$$
+68380175
+ CDK 0403162237
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 6.4051 -0.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0000 -0.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7483 2.4497 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5391 1.4779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6730 0.9779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4051 0.9779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.6580 0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 1.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7370 2.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1421 1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6730 -0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8637 -0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8978 -1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9659 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1907 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2247 -1.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0379 1.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1361 1.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3266 2.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6082 3.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5075 1.1442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6786 1.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6730 -0.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2930 -0.0221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9518 -0.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2078 -1.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3511 -2.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7863 -2.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
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+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+M END
+> <cdk:Title>
+68380175
+
+> <PUBCHEM_COMPOUND_CID>
+68380175
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+393
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYACAMABACIACDSCAAAAAAgAAAICAEIAEgCBAIAoQAHEAAGQACYIYPw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H17NO4/c15-11-2-1-3-12(16)18-10-5-7-14-6-4-9(8-17-11)13(10)14/h1-2,9-10,13H,3-8H2/b2-1-
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LXULALAWLXDUGK-UPHRSURJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+251.115758
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H17NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+251.27838
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CCC3C2C1COC(=O)C=CCC(=O)O3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CCC3C2C1COC(=O)/C=C\CC(=O)O3
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+251.115758
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 5 3
+7 13 3
+8 12 3
+
+$$$$
+74934296
+ CDK 0403162237
+
+ 65 66 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0956 5.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4956 -2.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 61 1 0 0 0 0
+ 33 34 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 34 63 1 0 0 0 0
+ 34 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+M END
+> <cdk:Title>
+74934296
+
+> <PUBCHEM_COMPOUND_CID>
+74934296
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+887
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[5-acetoxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(2-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-[(2-methyl-1-oxobut-2-enoxy)methyl]-2-butenoic acid [5-acetyloxy-7-(2-methyl-1-oxobut-2-enoxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[5-acetyloxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(2-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[5-acetyloxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(2-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-(2-methylbut-2-enoyloxymethyl)but-2-enoic acid [5-acetoxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H31NO8/c1-7-15(4)23(28)31-13-18(9-3)25(30)32-14-19-10-11-26-21(33-17(6)27)12-20(22(19)26)34-24(29)16(5)8-2/h7-11,20-21H,12-14H2,1-6H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DYLUSUNCJYDAKT-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
+
+> <PUBCHEM_EXACT_MASS>
+473.204967
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H31NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+473.51554
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C
+
+> <PUBCHEM_CACTVS_TPSA>
+110
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+473.204967
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 3
+13 14 8
+14 16 8
+15 16 8
+11 2 3
+20 24 1
+25 28 1
+31 33 1
+9 13 8
+9 15 8
+
+$$$$
+91746536
+ CDK 0403162237
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 1.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0646 -2.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.7722 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.7722 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8865 1.4674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 1.4631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.4701 2.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 3.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 3.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 2.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7020 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5162 -1.6143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6955 -1.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+M END
+> <cdk:Title>
+91746536
+
+> <PUBCHEM_COMPOUND_CID>
+91746536
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+540
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAHUAAGAACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methyl-but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-4-hydroxy-3-methyl-2-butenoic acid [(1S,7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-methyl-4-oxidanyl-but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-4-hydroxy-3-methyl-but-2-enoic acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-13(3)18(22)24-15-6-8-19-7-5-14(17(15)19)11-23-16(21)9-12(2)10-20/h4,9,14-15,17,20H,5-8,10-11H2,1-3H3/b12-9+,13-4+/t14-,15-,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RMZXQFIAWAQDCT-WVYUHWAZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.1
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C=C(C)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C=C(\C)/CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+7 6 3
+8 14 6
+
+$$$$
+91746606
+ CDK 0403162237
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1032 2.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.5973 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.6196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4061 1.1308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7127 1.1308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.1032 2.0596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4949 2.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0181 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.3134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.8022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.8022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6014 2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8326 -2.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2124 0.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3809 1.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.4343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0964 -1.0034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1757 -2.1122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2554 -1.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6540 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1390 2.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9104 3.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0639 3.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.3134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.3134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0927 -2.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -3.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3327 -2.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3247 -2.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -3.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3405 -2.9770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2638 -2.9286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 14 1 0 0 0 0
+ 10 28 1 6 0 0 0
+ 11 12 1 0 0 0 0
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+ 14 35 1 0 0 0 0
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+ 15 37 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 23 1 6 0 0 0
+ 16 38 1 0 0 0 0
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+ 17 39 1 0 0 0 0
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+ 18 25 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+M END
+> <cdk:Title>
+91746606
+
+> <PUBCHEM_COMPOUND_CID>
+91746606
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+540
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABIAgAAHQAAHAACTAAH4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-10-7-15(20)25-13-5-6-19-8-14(23-4)12(16(13)19)9-24-17(21)18(3,22)11(10)2/h10-14,16,22H,5-9H2,1-4H3/t10?,11-,12-,13-,14-,16-,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RDDPKXPSKCSNSS-LYDOBVDUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=O)OC2CCN3C2C(COC(=O)C(C1C)(C)O)C(C3)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(CC(=O)O[C@H]2CCN3[C@H]2[C@@H](COC(=O)[C@@]1(C)O)[C@H](C3)OC)C
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 6
+16 23 6
+17 24 3
+11 2 6
+18 4 5
+8 26 6
+9 27 5
+
+$$$$
+91747012
+ CDK 0403162237
+
+ 68 70 0 0 0 0 0 0 0 0999 V2000
+ 4.1077 1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0000 -2.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7645 3.7368 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9737 2.7650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8397 2.2650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 3.2416 0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2416 -0.2350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4913 -2.1668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2331 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7502 -3.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0264 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7934 -1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4748 3.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3084 1.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0695 1.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7713 3.2453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8148 2.4325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9045 4.4464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1862 4.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4328 1.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0902 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9958 -0.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5540 -1.9676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9726 -1.2041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6046 -3.4015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6046 -4.2783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 63 1 0 0 0 0
+ 30 64 1 0 0 0 0
+ 30 65 1 0 0 0 0
+ 31 66 1 0 0 0 0
+ 31 67 1 0 0 0 0
+ 31 68 1 0 0 0 0
+M END
+> <cdk:Title>
+91747012
+
+> <PUBCHEM_COMPOUND_CID>
+91747012
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+693
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABYAgAAHQAAHIACTAAH70AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H37NO7/c1-13(2)17-10-19(25)29-12-16-6-8-24-9-7-18(21(16)24)31-22(27)23(28,14(3)4)11-20(26)30-15(17)5/h13-18,21,28H,6-12H2,1-5H3/t15-,16+,17+,18+,21?,23-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IWRWQFWNXAFSBO-VPVUCBSKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+439.257003
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H37NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.54238
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(CC(=O)OCC2CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)C(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@@H](CC(=O)OC[C@@H]2CCN3C2[C@H](CC3)OC(=O)[C@@](CC(=O)O1)(C(C)C)O)C(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.257003
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 33 5
+11 34 6
+19 25 5
+24 29 6
+18 3 5
+9 8 3
+
+$$$$
+91747610
+ CDK 0403162237
+
+ 84 85 0 0 0 0 0 0 0 0999 V2000
+ 8.9843 -2.4529 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9867 -1.9884 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <cdk:Title>
+91747610
+
+> <PUBCHEM_COMPOUND_CID>
+91747610
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+788
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAIAAAAAAAAACAFIAEADBBYAoQAHEAAHIACSIYHw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(1S,7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(1S,7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H49NO6Si2/c1-12-19(4)24(28)31-22-14-16-27-15-13-21(23(22)27)17-30-25(29)26(18(2)3,33-35(9,10)11)20(5)32-34(6,7)8/h12,18,20-23H,13-17H2,1-11H3/b19-12-/t20-,21+,22-,23+,26-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PKEAGNHRNFCIQF-NPHFPCCGSA-N
+
+> <PUBCHEM_EXACT_MASS>
+527.309841
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H49NO6Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+527.84136
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C(C)C)(C(C)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+527.309841
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 36 5
+11 17 6
+12 3 5
+18 5 5
+22 6 6
+
+$$$$
+91747612
+ CDK 0403162237
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+M END
+> <cdk:Title>
+91747612
+
+> <PUBCHEM_COMPOUND_CID>
+91747612
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
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+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
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+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
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+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAIAAAAAAAAACAFIAEADBBYAoQAHEAAHIACSIYHw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(1S,7S,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(1S,7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H49NO6Si2/c1-12-19(4)24(28)31-22-14-16-27-15-13-21(23(22)27)17-30-25(29)26(18(2)3,33-35(9,10)11)20(5)32-34(6,7)8/h12,18,20-23H,13-17H2,1-11H3/b19-12+/t20-,21+,22-,23+,26-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PKEAGNHRNFCIQF-BASYZMCOSA-N
+
+> <PUBCHEM_EXACT_MASS>
+527.309841
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H49NO6Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+527.84136
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C(C)C)(C(C)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+527.309841
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 36 5
+11 17 6
+12 3 5
+18 5 5
+22 6 6
+
+$$$$
+91747938
+ CDK 0403162237
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.1345 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.1345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1407 0.8298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 0.8255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7244 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7532 0.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 1.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 2.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6225 -0.9163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -2.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -3.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 13 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 31 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 18 1 1 0 0 0
+ 6 8 1 0 0 0 0
+ 6 12 1 6 0 0 0
+ 6 19 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+M END
+> <cdk:Title>
+91747938
+
+> <PUBCHEM_COMPOUND_CID>
+91747938
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+323
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAAIAEACFAIAoQAHUAAGAACQIQHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-2-butenoic acid [(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-2-enoic acid [(1R,7S,8R)-7-methylolpyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h7,10-11,13,15H,3-6,8H2,1-2H3/t10-,11-,13-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LFJYQVVBWCZSNX-NQBHXWOUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+239.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.31074
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=CC(=O)OC1CCN2C1C(CC2)CO)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=CC(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)CO)C
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 6
+5 18 5
+6 12 6
+
+$$$$
+91747943
+ CDK 0403162237
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.5020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8536 1.1973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9563 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.4372 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3685 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7426 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0747 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4661 1.1011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.7546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8980 1.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8980 2.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8460 -0.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5932 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6133 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6607 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5362 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3277 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8489 -1.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 21 1 1 0 0 0
+ 7 9 1 0 0 0 0
+ 7 13 1 6 0 0 0
+ 7 22 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+M END
+> <cdk:Title>
+91747943
+
+> <PUBCHEM_COMPOUND_CID>
+91747943
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+414
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCAAAAAAAAAAACAAIAEACBAIAoQAHEAAGAACQIQHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-acetoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-2-butenoic acid [(1S,7R,8R)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-2-enoic acid [(1S,7R,8R)-7-acetoxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H23NO4/c1-10(2)8-14(18)19-9-12-4-6-16-7-5-13(15(12)16)20-11(3)17/h8,12-13,15H,4-7,9H2,1-3H3/t12-,13-,15-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RGUSINWNTBFWSK-UMVBOHGHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.1
+
+> <PUBCHEM_EXACT_MASS>
+281.162708
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H23NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+281.34742
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=CC(=O)OCC1CCN2C1C(CC2)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+281.162708
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+6 21 5
+7 13 6
+
+$$$$
+91749424
+ CDK 0403162237
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 -0.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7171 -0.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 2.2384 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4817 1.2384 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4279 0.9337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.5306 0.9294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.0115 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9428 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7386 -0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4825 0.6185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9904 0.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9690 0.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 1.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 2.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+M END
+> <cdk:Title>
+91749424
+
+> <PUBCHEM_COMPOUND_CID>
+91749424
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+341
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADTzhmAYwCIMABgCIAiDSCAACAAAgAAAIiAEIAIgKMDKAlRCHYAAmwAGYiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-phenylacetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-phenylacetic acid [(1S,7R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-phenylacetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-phenylethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-phenylacetic acid [(1S,7R)-7-methylolpyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H21NO3/c18-11-13-6-8-17-9-7-14(16(13)17)20-15(19)10-12-4-2-1-3-5-12/h1-5,13-14,16,18H,6-11H2/t13-,14-,16?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SAFDSKJGKYBCKH-ADTLFGHVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.7
+
+> <PUBCHEM_EXACT_MASS>
+275.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+275.34284
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CCC(C2C1CO)OC(=O)CC3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC[C@@H](C2[C@@H]1CO)OC(=O)CC3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+275.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 5
+15 16 8
+15 17 8
+16 18 8
+17 19 8
+18 20 8
+19 20 8
+5 4 3
+6 12 5
+
+$$$$
+91749426
+ CDK 0403162237
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
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+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+91749426
+
+> <PUBCHEM_COMPOUND_CID>
+91749426
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+563
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAICAAAgAAAIiAFIAIgLMDaAlRCHYAAn4AGbiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2,3-dihydroxy-2-methylbutanoic acid [(1S,7R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2,3-dihydroxy-2-methyl-butyric acid [(1S,7R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO6/c1-14(23)21(2,26)20(25)27-13-16-8-10-22-11-9-17(19(16)22)28-18(24)12-15-6-4-3-5-7-15/h3-7,14,16-17,19,23,26H,8-13H2,1-2H3/t14-,16+,17+,19?,21-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZIZWTEQHLVZFMT-XDSATIRFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+391.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+391.45806
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+391.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+22 24 8
+22 25 8
+24 26 8
+25 27 8
+26 28 8
+27 28 8
+18 5 5
+20 6 6
+8 7 3
+9 15 6
+
+$$$$
+91749427
+ CDK 0403162237
+
+ 62 64 0 0 0 0 0 0 0 0999 V2000
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+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+M END
+> <cdk:Title>
+91749427
+
+> <PUBCHEM_COMPOUND_CID>
+91749427
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+662
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAICAAAgAAAIiAFIAIgLIDaAlRCHYAAn4AGbiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoic acid [(1S,7R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butyric acid [(1S,7R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H31NO7/c1-15(30-16(2)25)23(3,28)22(27)29-14-18-9-11-24-12-10-19(21(18)24)31-20(26)13-17-7-5-4-6-8-17/h4-8,15,18-19,21,28H,9-14H2,1-3H3/t15-,18+,19+,21?,23-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RVHJQVQAXBROKU-FTOIVZIZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.2
+
+> <PUBCHEM_EXACT_MASS>
+433.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+433.49474
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)O)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+433.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 6
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+19 5 5
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+9 8 3
+
+$$$$
+91749428
+ CDK 0403162237
+
+ 67 69 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+91749428
+
+> <PUBCHEM_COMPOUND_CID>
+91749428
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+764
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAAAAAADXzhmAYyCIMABACIAiDSCAICAAAgAAAIiAFIAIgLIDaAlRSHIAAn4AGaiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetoxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2,3-diacetyloxy-2-methylbutanoic acid [(1S,7R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2,3-diacetoxy-2-methyl-butyric acid [(1S,7R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H33NO8/c1-16(32-17(2)27)25(4,34-18(3)28)24(30)31-15-20-10-12-26-13-11-21(23(20)26)33-22(29)14-19-8-6-5-7-9-19/h5-9,16,20-21,23H,10-15H2,1-4H3/t16-,20+,21+,23?,25-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZKJDJIORHUYWFV-SLMIELRDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+475.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+475.53142
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+475.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 6
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+27 31 8
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+20 4 5
+22 6 5
+10 9 3
+
+$$$$
+91749429
+ CDK 0403162237
+
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+ 34 70 1 0 0 0 0
+ 34 71 1 0 0 0 0
+M END
+> <cdk:Title>
+91749429
+
+> <PUBCHEM_COMPOUND_CID>
+91749429
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+722
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAICAAAgAAAIiAFIAIgLIDaAlRCHYAAn4AGbiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-hydroxy-2-methyl-3-(2-methyl-1-oxobutoxy)butanoic acid [(1S,7R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-methyl-3-(2-methylbutanoyloxy)-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butyric acid [(1S,7R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H37NO7/c1-5-17(2)24(29)33-18(3)26(4,31)25(30)32-16-20-11-13-27-14-12-21(23(20)27)34-22(28)15-19-9-7-6-8-10-19/h6-10,17-18,20-21,23,31H,5,11-16H2,1-4H3/t17?,18-,20+,21+,23?,26-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WZILNEZKTCHCAY-OXIDPRQCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.6
+
+> <PUBCHEM_EXACT_MASS>
+475.257003
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H37NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+475.57448
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC(C)C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)O[C@@H](C)[C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+475.257003
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 6
+10 16 6
+23 25 8
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+28 33 3
+29 32 8
+30 32 8
+19 5 5
+21 6 6
+9 8 3
+
+$$$$
+91749431
+ CDK 0403162237
+
+ 60 62 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <cdk:Title>
+91749431
+
+> <PUBCHEM_COMPOUND_CID>
+91749431
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+684
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyDoMABgCIAiDSCAICAAAkIAAIiAFOCMgLJzaCtRqHcUAn4BGbuYf42CKOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-[[(2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3S)-3-acetyloxy-2-hydroxy-2-methyl-1-oxobutoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-[[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-[[(2S,3S)-3-acetyloxy-2-methyl-2-oxidanyl-butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-oxidanylbenzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butanoyl]oxymethyl]pyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H29NO8/c1-13(30-14(2)24)22(3,28)21(27)29-12-15-8-10-23-11-9-18(19(15)23)31-20(26)16-6-4-5-7-17(16)25/h4-7,13,15,18-19,25,28H,8-12H2,1-3H3/t13-,15+,18+,19?,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GCEGBPGJRGEBFU-GWNDFFNXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+435.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+435.46756
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)C3=CC=CC=C3O)O)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+435.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 6
+11 17 6
+21 24 8
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+24 27 8
+25 28 8
+27 29 8
+28 29 8
+20 5 5
+22 6 6
+10 9 3
+
+$$$$
+91749432
+ CDK 0403162237
+
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+ 33 60 1 0 0 0 0
+ 33 61 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 34 63 1 0 0 0 0
+ 34 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+M END
+> <cdk:Title>
+91749432
+
+> <PUBCHEM_COMPOUND_CID>
+91749432
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+786
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyDoMABgCIAiDSCAICAAAkIAAIiAFOCMgLJzaCtR6HcUAn4BGauYf42CKOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-[[(2S,3S)-2,3-diacetoxy-2-methyl-butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3S)-2,3-diacetyloxy-2-methyl-1-oxobutoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-[[(2S,3S)-2,3-diacetyloxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-[[(2S,3S)-2,3-diacetyloxy-2-methyl-butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-oxidanylbenzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3S)-2,3-diacetoxy-2-methyl-butanoyl]oxymethyl]pyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H31NO9/c1-14(32-15(2)26)24(4,34-16(3)27)23(30)31-13-17-9-11-25-12-10-20(21(17)25)33-22(29)18-7-5-6-8-19(18)28/h5-8,14,17,20-21,28H,9-13H2,1-4H3/t14-,17+,20+,21?,24-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KIUVAQHBLGEXAX-FWGXLGFNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3
+
+> <PUBCHEM_EXACT_MASS>
+477.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+477.50424
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)C3=CC=CC=C3O)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+129
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+477.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+13 1 6
+11 10 3
+12 18 6
+22 25 8
+22 26 8
+25 28 8
+26 29 8
+28 31 8
+29 31 8
+21 4 5
+23 6 5
+
+$$$$
+91749433
+ CDK 0403162237
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
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+ 25 54 1 0 0 0 0
+ 25 55 1 0 0 0 0
+M END
+> <cdk:Title>
+91749433
+
+> <PUBCHEM_COMPOUND_CID>
+91749433
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+498
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADEBYAgAAHQAAHIACTAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2,3-dihydroxy-2-methylbutanoic acid [(1S,7R)-7-(2-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2,3-dihydroxy-2-methyl-butyric acid [(1S,7R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H31NO6/c1-5-11(2)16(21)25-14-7-9-19-8-6-13(15(14)19)10-24-17(22)18(4,23)12(3)20/h11-15,20,23H,5-10H2,1-4H3/t11?,12-,13+,14+,15?,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GOUCUXKGKNFFFZ-WUPNXCOWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+357.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+357.44184
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+357.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+17 21 3
+19 5 5
+22 6 6
+8 7 3
+9 15 6
+
+$$$$
+91749434
+ CDK 0403162237
+
+ 61 62 0 0 0 0 0 0 0 0999 V2000
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+ 26 57 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 28 60 1 0 0 0 0
+ 28 61 1 0 0 0 0
+M END
+> <cdk:Title>
+91749434
+
+> <PUBCHEM_COMPOUND_CID>
+91749434
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+595
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABYAgAAHQAAHIACTAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoic acid [(1S,7R)-7-(2-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butyric acid [(1S,7R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H33NO7/c1-6-12(2)18(23)28-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(5,25)13(3)27-14(4)22/h12-13,15-17,25H,6-11H2,1-5H3/t12?,13-,15+,16+,17?,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QSDVUZIHMDWHEK-XQUYPXCPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+399.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+399.47852
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+399.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 6
+10 16 6
+18 22 3
+20 5 5
+23 6 6
+9 8 3
+
+$$$$
+91749435
+ CDK 0403162237
+
+ 66 67 0 0 0 0 0 0 0 0999 V2000
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+ 31 66 1 0 0 0 0
+M END
+> <cdk:Title>
+91749435
+
+> <PUBCHEM_COMPOUND_CID>
+91749435
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+695
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADXzhgAYCCAMABAAIAACQCAIAAAAAAAAAAAFIAAADABYAgAQHAAAHIACSAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetoxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2,3-diacetyloxy-2-methylbutanoic acid [(1S,7R)-7-(2-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2,3-diacetoxy-2-methyl-butyric acid [(1S,7R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H35NO8/c1-7-13(2)20(26)30-18-9-11-23-10-8-17(19(18)23)12-28-21(27)22(6,31-16(5)25)14(3)29-15(4)24/h13-14,17-19H,7-12H2,1-6H3/t13?,14-,17+,18+,19?,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZADUDDBUDFODBU-MNGQKYAHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.6
+
+> <PUBCHEM_EXACT_MASS>
+441.236267
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H35NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+441.5152
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+441.236267
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 6
+11 17 6
+19 23 3
+21 4 5
+24 6 5
+10 9 3
+
+$$$$
+91749436
+ CDK 0403162237
+
+ 70 71 0 0 0 0 0 0 0 0999 V2000
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+ 30 65 1 0 0 0 0
+ 30 66 1 0 0 0 0
+ 30 67 1 0 0 0 0
+ 31 68 1 0 0 0 0
+ 31 69 1 0 0 0 0
+ 31 70 1 0 0 0 0
+M END
+> <cdk:Title>
+91749436
+
+> <PUBCHEM_COMPOUND_CID>
+91749436
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+654
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABYAgAAHQAAHIACTAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-hydroxy-2-methyl-3-(2-methyl-1-oxobutoxy)butanoic acid [(1S,7R)-7-(2-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-methyl-3-(2-methylbutanoyloxy)-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butyric acid [(1S,7R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H39NO7/c1-7-14(3)20(25)30-16(5)23(6,28)22(27)29-13-17-9-11-24-12-10-18(19(17)24)31-21(26)15(4)8-2/h14-19,28H,7-13H2,1-6H3/t14?,15?,16-,17+,18+,19?,23-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AOEBMANFIFKVRE-LKMOFYLBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.4
+
+> <PUBCHEM_EXACT_MASS>
+441.272653
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H39NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+441.55826
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)OC(=O)C(C)CC)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C(C)CC)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+441.272653
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 6
+10 16 6
+18 22 3
+28 30 3
+20 5 5
+23 6 6
+9 8 3
+
+$$$$
+91749439
+ CDK 0403162237
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 4.7659 0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2614 -0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5277 -0.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1186 0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0260 2.4293 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0260 1.4293 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.9722 1.1246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 3.7878 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.9897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.9408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4298 -1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8389 -2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0268 0.8093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2382 -1.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0195 -1.4903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6214 -0.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3781 -3.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2537 -3.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2996 -2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0670 -1.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
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+ 16 3 1 1 0 0 0
+ 3 41 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 17 5 1 6 0 0 0
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+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+M END
+> <cdk:Title>
+91749439
+
+> <PUBCHEM_COMPOUND_CID>
+91749439
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+350
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADEBYAgAAHQAAHIACTAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2S,3S)-2,3-dihydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2,3-dihydroxy-2-methylbutanoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2S,3S)-2-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2,3-dihydroxy-2-methyl-butyric acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H23NO5/c1-8(16)13(2,18)12(17)19-10-4-6-14-5-3-9(7-15)11(10)14/h8-11,15-16,18H,3-7H2,1-2H3/t8-,9+,10+,11?,13-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JUKASHKBUGPLHM-VLMMYKINSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.6
+
+> <PUBCHEM_EXACT_MASS>
+273.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+273.32542
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OC1CCN2C1C(CC2)CO)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C)(C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+273.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+16 3 5
+17 5 6
+7 6 3
+8 14 6
+
+$$$$
+91749440
+ CDK 0403162237
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 7.1487 1.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9104 0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.4087 3.4199 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4087 2.4199 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.3550 2.1152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4577 2.1109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 5.8615 0.0008 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 3.2872 -2.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0788 -1.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 -1.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -1.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -3.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -2.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -3.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 1 1 6 0 0 0
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+ 23 50 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+91749440
+
+> <PUBCHEM_COMPOUND_CID>
+91749440
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+548
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADFBYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-methyl-3-[(E)-2-methyl-1-oxobut-2-enoxy]butanoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-5-11(2)16(21)24-12(3)18(4,23)17(22)25-14-7-9-19-8-6-13(10-20)15(14)19/h5,12-15,20,23H,6-10H2,1-4H3/b11-5+/t12?,13-,14-,15?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XHRLKHKWQGYBDW-QMYHZGJISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC(C)C(C)(C(=O)OC1CCN2C1C(CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+18 20 3
+17 4 3
+8 7 3
+9 15 6
+
+$$$$
+91749448
+ CDK 0403162237
+
+ 67 69 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 0.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 62 1 0 0 0 0
+ 32 63 1 0 0 0 0
+ 33 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+ 34 66 1 0 0 0 0
+ 34 67 1 0 0 0 0
+M END
+> <cdk:Title>
+91749448
+
+> <PUBCHEM_COMPOUND_CID>
+91749448
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+764
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAAAAAADXzhmAYyCIMABACIAiDSCAICAAAgAAAIiAFIAIgLIDaAlRSHIAAn4AGaiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-diacetoxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R)-2,3-diacetyloxy-2-methylbutanoic acid [(1S,7R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-diacetyloxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-diacetyloxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2,3-diacetoxy-2-methyl-butyric acid [(1S,7R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H33NO8/c1-16(32-17(2)27)25(4,34-18(3)28)24(30)31-15-20-10-12-26-13-11-21(23(20)26)33-22(29)14-19-8-6-5-7-9-19/h5-9,16,20-21,23H,10-15H2,1-4H3/t16-,20-,21-,23?,25+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZKJDJIORHUYWFV-QYXLHSSPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+475.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+475.53142
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+475.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 6
+11 17 6
+24 26 8
+24 27 8
+26 30 8
+27 31 8
+30 33 8
+31 33 8
+20 4 5
+22 6 6
+10 9 3
+
+$$$$
+91749449
+ CDK 0403162237
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 5.5409 0.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.8010 2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8010 1.5061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7472 1.2013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8499 1.1970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 2.3601 -2.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4441 -3.4047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+M END
+> <cdk:Title>
+91749449
+
+> <PUBCHEM_COMPOUND_CID>
+91749449
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+585
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyDoMABgCIAiDSCAICAAAkIAAIiAFOCMgLNzaCtRqHcUAn4BGbuYf42CKOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-[[(2S,3R)-2,3-dihydroxy-2-methyl-butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3R)-2,3-dihydroxy-2-methyl-1-oxobutoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-[[(2S,3R)-2-methyl-2,3-bis(oxidanyl)butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-oxidanylbenzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3R)-2,3-dihydroxy-2-methyl-butanoyl]oxymethyl]pyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO7/c1-12(22)20(2,26)19(25)27-11-13-7-9-21-10-8-16(17(13)21)28-18(24)14-5-3-4-6-15(14)23/h3-6,12-13,16-17,22-23,26H,7-11H2,1-2H3/t12-,13-,16-,17?,20+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HQNBAGWQDKKAMY-OJSLVTQMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+393.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+393.43088
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)C3=CC=CC=C3O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+393.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 6
+10 16 6
+20 23 8
+20 24 8
+23 26 8
+24 27 8
+26 28 8
+27 28 8
+19 5 5
+21 6 5
+9 8 3
+
+$$$$
+91749454
+ CDK 0403162237
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.1345 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.1345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.7806 0.8298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8834 0.8255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3642 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.2846 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 3.9563 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8352 0.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.5296 3.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 2.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 -0.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2624 -0.9163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.1556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -0.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -2.4426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -2.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -3.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 13 1 0 0 0 0
+ 2 12 1 0 0 0 0
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+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+M END
+> <cdk:Title>
+91749454
+
+> <PUBCHEM_COMPOUND_CID>
+91749454
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+282
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACEBIAgAAHQAAGAACQAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methylbutanoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbutyric acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H23NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h9-12,15H,3-8H2,1-2H3/t9?,10-,11-,12?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BLJYOJVMGNFNQW-BFUDSRACSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+241.167794
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H23NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+241.32662
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1CCN2C1C(CC2)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+241.167794
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 6
+14 16 3
+5 4 3
+6 12 6
+
+$$$$
+91749889
+ CDK 0403162237
+
+ 66 67 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 1.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9402 3.3897 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 2.3897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8865 2.0850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 3.3930 -0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4433 -0.4347 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 2.1058 -1.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7325 -1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11.3753 -3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0216 -2.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3323 -3.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4238 4.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.0292 -0.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2777 0.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11.8368 -3.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4357 -2.2867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13.5249 -4.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9216 -3.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 6 0 0 0
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+ 31 65 1 0 0 0 0
+ 31 66 1 0 0 0 0
+M END
+> <cdk:Title>
+91749889
+
+> <PUBCHEM_COMPOUND_CID>
+91749889
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+759
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADBBYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-methyl-3-[(E)-2-methyl-1-oxobut-2-enoxy]butanoic acid [(1S,7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H35NO7/c1-7-14(3)20(25)30-16(5)23(6,28)22(27)29-13-17-9-11-24-12-10-18(19(17)24)31-21(26)15(4)8-2/h7-8,16-19,28H,9-13H2,1-6H3/b14-7+,15-8+/t16?,17-,18-,19?,23?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VSDNNRUBRVNXFZ-IJWAMGFSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3
+
+> <PUBCHEM_EXACT_MASS>
+437.241352
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H35NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+437.5265
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)OC(=O)C(=CC)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C)(C(C)OC(=O)/C(=C/C)/C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+437.241352
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 6
+10 16 6
+21 25 3
+19 5 3
+9 8 3
+
+$$$$
+91749890
+ CDK 0403162237
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9402 2.3509 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
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+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+91749890
+
+> <PUBCHEM_COMPOUND_CID>
+91749890
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+548
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADFBYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-methylbutanoic acid [(1S,7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-methyl-butyric acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-5-11(2)16(21)25-14-7-9-19-8-6-13(15(14)19)10-24-17(22)18(4,23)12(3)20/h5,12-15,20,23H,6-10H2,1-4H3/b11-5+/t12?,13-,14-,15?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FNPHZZNXGBPIPQ-QMYHZGJISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C)(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+18 5 3
+20 6 3
+8 7 3
+9 15 6
+
+$$$$
+91753677
+ CDK 0403162237
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
+ 6.1057 -0.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6106 -0.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7521 0.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0412 -0.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8488 2.1299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8488 1.1299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.8978 0.8208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.7951 0.8251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3100 1.6299 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.8978 2.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7951 2.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3787 1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5888 -0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0842 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3949 -1.2821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 8.3734 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6841 -2.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8500 0.2799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2854 0.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4075 0.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0285 2.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1500 3.0053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3608 2.7489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3324 2.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5440 3.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8395 1.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8395 2.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6104 -0.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2027 -0.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.1668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4190 -0.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2656 -1.6124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.0947 -2.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8767 -3.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2734 -2.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 15 1 0 0 0 0
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+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+M END
+> <cdk:Title>
+91753677
+
+> <PUBCHEM_COMPOUND_CID>
+91753677
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+372
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgAIAICQCAAAAAAAAAAAAAEIAAACEBYIgAAHQAAHIACQAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxo-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methyl-3-oxobutanoic acid [(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S,8R)-7-(hydroxymethyl)-6-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxidanylidene-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-keto-2-methyl-butyric acid [(1R,7S,8R)-6-hydroxy-7-methylol-pyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO5/c1-7(8(2)16)13(18)19-11-3-4-14-5-10(17)9(6-15)12(11)14/h7,9-12,15,17H,3-6H2,1-2H3/t7?,9-,10?,11+,12+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UEASBNMLRVSIRE-FWQKEWFGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+271.141973
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+271.30954
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(=O)C)C(=O)OC1CCN2C1C(C(C2)O)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(=O)C)C(=O)O[C@@H]1CCN2[C@@H]1[C@H](C(C2)O)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+87.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+271.141973
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+5
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 5
+16 17 3
+10 2 3
+7 20 6
+8 14 5
+
+$$$$
+91991897
+ CDK 0403162237
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 -0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 1.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -2.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.1861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 1.3852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 -0.9239 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 -1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3642 -1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 -0.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 -1.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 -2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 -2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 -3.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9732 -3.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 -1.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 0.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 1.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 1.3077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 0.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7730 0.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 2.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 2.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6491 2.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0558 2.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7760 1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2548 2.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5203 3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 5 13 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 6 31 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 20 1 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 12 2 0 0 0 0
+ 10 11 1 0 0 0 0
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+ 11 25 1 0 0 0 0
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+ 12 14 1 0 0 0 0
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+ 15 29 1 0 0 0 0
+ 15 30 1 0 0 0 0
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+ 18 33 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+M END
+> <cdk:Title>
+91991897
+
+> <PUBCHEM_COMPOUND_CID>
+91991897
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+377
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceBzOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAQAAAADBzhngY+iJPMFACoAzRnXASCgCAxAiAI2KA4bJkKJuLAsZmNEAhm1gHY6Afw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+N-ethylcarbamic acid [7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+N-ethylcarbamic acid [7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H21N3O4/c1-3-15-13(18)20-9-10-5-7-17-8-6-11(12(10)17)21-14(19)16-4-2/h5,7,11H,3-4,6,8-9H2,1-2H3,(H,15,18)(H,16,19)
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HSVBSCFAUCISCV-UHFFFAOYSA-N
+
+> <PUBCHEM_EXACT_MASS>
+295.153206
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H21N3O4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+295.33424
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCNC(=O)OCC1=C2C(CCN2C=C1)OC(=O)NCC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCNC(=O)OCC1=C2C(CCN2C=C1)OC(=O)NCC
+
+> <PUBCHEM_CACTVS_TPSA>
+81.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+295.153206
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 3
+12 14 8
+13 14 8
+5 13 8
+5 9 8
+9 12 8
+
+$$$$
+92019195
+ CDK 0403162237
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 7.2957 1.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+M END
+> <cdk:Title>
+92019195
+
+> <PUBCHEM_COMPOUND_CID>
+92019195
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+437
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACAB4AgAAHAAAHIACQAAH+2AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+ethyl 2,7-diacetoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+ethyl 2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+ethyl 2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,7-diacetoxypyrrolizidine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H21NO6/c1-4-19-14(18)12-11(21-9(3)17)7-15-6-5-10(13(12)15)20-8(2)16/h10-13H,4-7H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XGKLRJQYPCJLQT-UHFFFAOYSA-N
+
+> <PUBCHEM_EXACT_MASS>
+299.136887
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H21NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+299.31964
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCOC(=O)C1C(CN2C1C(CC2)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCOC(=O)C1C(CN2C1C(CC2)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+299.136887
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+8
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 3
+11 2 3
+8 7 3
+9 15 3
+
+$$$$
+92233018
+ CDK 0403162237
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
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+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92233018
+
+> <PUBCHEM_COMPOUND_CID>
+92233018
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+584
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-(hydroxymethyl)-2-butenoic acid [(1R,7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylolbut-2-enoic acid [(1R,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5-/t14-,15+,16+,19?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MUIDVKVQYZTVRF-NEQGJZFKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](CC2)COC(=O)/C(=C\C)/CO)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 3
+10 2 5
+8 26 6
+9 15 6
+
+$$$$
+92246526
+ CDK 0403162237
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 12 1
+M END
+> <cdk:Title>
+92246526
+
+> <PUBCHEM_COMPOUND_CID>
+92246526
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+835
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+11
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PYAAAAAAAAAAAAAAEgAAAWLAAAAsAAAAAAAWAAAAAAAAHwAACAAADXzhgBYCCAMABgAIAAGQGAIAAAAAAAAAAAFIAAADABYAgAAHQAAHJgCTAAH69goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23F3NO8/c1-8-12(23)29-9-4-5-22(13(24)18(19,20)21)6-10-17(30-10,11(9)22)7-28-14(25)16(3,27)15(8,2)26/h8-11,26-27H,4-7H2,1-3H3/q+1/t8-,9-,10-,11+,15+,16-,17-,22?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DTXMRZDEXQCIEY-JCKSVNHYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+438.137576
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23F3NO8+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+438.37233
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4)C(=O)C(F)(F)F
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2[C@@]4(COC(=O)[C@@]([C@@]1(C)O)(C)O)[C@@H](C3)O4)C(=O)C(F)(F)F
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+438.137576
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+7
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+27 10 6
+12 21 3
+14 31 6
+15 32 5
+17 35 5
+24 28 6
+13 4 6
+26 9 6
+
+$$$$
+92263445
+ CDK 0403162237
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92263445
+
+> <PUBCHEM_COMPOUND_CID>
+92263445
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+584
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-(hydroxymethyl)-2-butenoic acid [(1R,7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylolbut-2-enoic acid [(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5+/t14-,15+,16+,19?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MUIDVKVQYZTVRF-AAIHYXKISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](CC2)COC(=O)/C(=C/C)/CO)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 3
+10 2 5
+8 26 6
+9 15 6
+
+$$$$
+92263446
+ CDK 0403162237
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
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+ 25 52 1 0 0 0 0
+M END
+> <cdk:Title>
+92263446
+
+> <PUBCHEM_COMPOUND_CID>
+92263446
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDFBIAoQAHUAAHgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4+/t10-,12+,13+,14+,15-,18+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YEXVXKIMPBHRQR-YEZHLNRUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@@H]([C@@](C(=O)OC[C@@H]2[C@@H](CN3[C@@H]2[C@@H](CC3)OC1=O)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 5
+18 23 6
+11 2 5
+17 4 6
+8 26 6
+9 27 6
+
+$$$$
+93504569
+ CDK 0403162237
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 6.7823 0.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 -1.6590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 -0.3542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5254 -0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0552 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 -1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9865 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7608 0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0714 1.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0342 0.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 -1.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 -0.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 -2.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 -2.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3827 -2.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3665 -1.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8793 0.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2870 1.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4821 1.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9998 2.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 2.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 1.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4 1 1 6 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+M END
+> <cdk:Title>
+93504569
+
+> <PUBCHEM_COMPOUND_CID>
+93504569
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+198
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+2
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+gJMMFACgAzRnRASCgCAxAiAI2CA4bJgKJuLAsZmHEAhmwAHY6Afw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_NAME>
+(1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H19NO2/c1-3-14-9-10-5-7-13-8-6-11(12(10)13)15-4-2/h5,7,11H,3-4,6,8-9H2,1-2H3/t11-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VQPMQHGSVIBBRT-LLVKDONJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+209.141579
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H19NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+209.28476
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCOCC1=C2C(CCN2C=C1)OCC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCOCC1=C2[C@@H](CCN2C=C1)OCC
+
+> <PUBCHEM_CACTVS_TPSA>
+23.4
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+209.141579
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+15
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 1 6
+3 5 8
+3 9 8
+5 8 8
+8 10 8
+9 10 8
+
+$$$$
+98567771
+ CDK 0403162237
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
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+ 2.4608 0.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+98567771
+
+> <PUBCHEM_COMPOUND_CID>
+98567771
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+584
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-(hydroxymethyl)-2-butenoic acid [(1R,7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylolbut-2-enoic acid [(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5-/t14-,15+,16+,19?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MUIDVKVQYZTVRF-IZMZWLQRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](CC2)COC(=O)/C(=C\C)/CO)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 3
+10 2 5
+8 26 6
+9 15 6
+
+$$$$
+100916220
+ CDK 0403162237
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
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+ 4.0345 -1.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+M END
+> <cdk:Title>
+100916220
+
+> <PUBCHEM_COMPOUND_CID>
+100916220
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+659
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQQHEAAGgACaIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO6/c1-12-9-13(2)20(4,27-14(3)22)19(24)25-11-15-5-7-21-8-6-16(18(15)21)26-17(23)10-12/h10,13,15-16,18H,5-9,11H2,1-4H3/t13-,15-,16-,18-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SQXZSOKMIUYJBP-CIRADVTDSA-N
+
+> <PUBCHEM_EXACT_MASS>
+379.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+379.44736
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+379.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 5
+18 24 6
+21 22 1
+16 3 6
+8 28 5
+9 29 6
+
+$$$$
+100976533
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 3.6594 0.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+100976533
+
+> <PUBCHEM_COMPOUND_CID>
+100976533
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3/t12-,13+,14+,16+,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KUYRTCOXLIWTED-YGCRUPCOSA-N
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 5
+20 21 1
+15 3 5
+7 25 5
+8 26 6
+9 27 5
+
+$$$$
+101297661
+ CDK 0403162237
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
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+ 25 48 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+M END
+> <cdk:Title>
+101297661
+
+> <PUBCHEM_COMPOUND_CID>
+101297661
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+596
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADEBYAgAAHQAAHIACTAAH6/hoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO7/c1-9(2)13-15(21)26-12-5-6-19-7-11(20)10(14(12)19)8-25-16(22)18(4,24)17(13,3)23/h9-14,20,23-24H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,17-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CYVCLVKKOTUWRC-GCKHXLQISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+371.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+371.42536
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(=O)OC2CCN3C2C(COC(=O)C(C1(C)O)(C)O)C(C3)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2[C@H](COC(=O)[C@]([C@]1(C)O)(C)O)[C@H](C3)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+7
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 6
+11 29 6
+17 21 5
+12 2 6
+18 4 5
+19 5 5
+9 27 6
+
+$$$$
+101324857
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
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+ 28 51 1 0 0 0 0
+M END
+> <cdk:Title>
+101324857
+
+> <PUBCHEM_COMPOUND_CID>
+101324857
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+732
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADVzhngY+iJMMFACoAzX3XAaCgCAxAiAI2CF4bNgLJvbAsZ2HEAhm5gHa6If8/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H23NO7/c1-10-11(2)18(24)27-15-8-16(23)21-7-6-14(17(15)21)9-26-19(25)20(5,12(10)3)28-13(4)22/h6-7,10,12,15H,2,8-9H2,1,3-5H3/t10-,12-,15-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HKLADSWGNVREOU-FZJKJZFMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
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+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+389.39912
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC(=O)C1=C)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1[C@H]([C@@](C(=O)OCC2=C3[C@@H](CC(=O)N3C=C2)OC(=O)C1=C)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+101
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+11 19 6
+12 31 5
+13 18 8
+18 25 8
+24 25 8
+8 13 8
+8 24 8
+9 14 5
+
+$$$$
+101360989
+ CDK 0403162237
+
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+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+101360989
+
+> <PUBCHEM_COMPOUND_CID>
+101360989
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+604
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAIAAAAgAAAgCAFIAEgDBBIAoQAHUAAGgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13+,14-,15-,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IZXSCPRWPYQTJH-DYDKREGJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
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+
+> <PUBCHEM_EXACT_MASS>
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+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
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+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OC[C@@H]2CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
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+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 3
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+8 26 5
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+
+$$$$
+101526912
+ CDK 0403162237
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+ 14 22 1 0 0 0 0
+ 16 32 1 0 0 0 0
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+ 16 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 24 2 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+M END
+> <cdk:Title>
+101526912
+
+> <PUBCHEM_COMPOUND_CID>
+101526912
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+629
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzX3XAaCgCAxAiAI2CF4bNgLJvbAsZmHUAhm5gHb6Yf8/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H21NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-14(20)8-13(15(12)19)25-16(11)21/h4-6,10,13,23H,7-9H2,1-3H3/b11-4-/t10-,13-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GIJYIMKQGYYPHX-ZMDFTLIUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+347.136887
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H21NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+347.36244
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CC(=O)N3C=C2)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+94.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+347.136887
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 14 8
+14 22 8
+21 22 8
+10 3 6
+7 11 8
+7 21 8
+8 16 5
+9 27 5
+
+$$$$
+101689715
+ CDK 0403162237
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4430 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2285 3.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 14 1 0 0 0 0
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+ 15 3 1 6 0 0 0
+ 3 42 1 0 0 0 0
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+ 21 38 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M END
+> <cdk:Title>
+101689715
+
+> <PUBCHEM_COMPOUND_CID>
+101689715
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+598
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADFzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLJvLAsZmHUAhmwAHb+Yf4/B5OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H21NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,7,14,22H,2,6,8-10H2,1,3H3/b12-4+/t14-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VNYIJSUKUCSHBU-GZNJTRRFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+331.141973
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H21NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+331.36304
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=C3C(CCN3C=C2)OC1=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(=C)[C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+77.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+331.141973
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 13 8
+12 13 8
+15 3 6
+6 12 8
+6 8 8
+7 25 5
+8 11 8
+
+$$$$
+101793685
+ CDK 0403162237
+
+ 51 54 0 0 0 0 0 0 0 0999 V2000
+ 5.3352 1.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8229 -1.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6969 0.4133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2506 1.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4385 -2.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8027 1.4893 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1714 -0.7290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6117 0.9015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.0858 -0.3243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.6812 0.5901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1499 -0.8798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3021 -0.0431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4207 1.4893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.5068 0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3080 -0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1117 2.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1117 2.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1953 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2708 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8109 -1.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1714 -0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0186 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9574 0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6889 1.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7182 2.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0469 3.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1765 3.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5053 2.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6170 -0.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8298 -1.5382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1708 -0.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5514 -0.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1720 -1.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7951 -1.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5969 -0.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2421 -0.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1141 -2.0558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9612 -2.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1874 -1.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4868 -0.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 8 25 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 23 1 6 0 0 0
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+ 17 18 1 0 0 0 0
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+ 19 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+M END
+> <cdk:Title>
+101793685
+
+> <PUBCHEM_COMPOUND_CID>
+101793685
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+580
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAeLEAAAAAAAAAAAWAAAAAAAAHgAACAAAD3zhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABIAgAAHQAAGAACTAAH6/n7PgAAAAAAAAAAAAAAAAAAAAYAADAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-10-8-18(22)11(2)17(10,3)15(20)23-9-12-4-6-19-7-5-13(14(12)19)24-16(18)21/h10-14,22H,4-9H2,1-3H3/t10-,11+,12?,13?,14+,17-,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TZJVJPBTBRNXPC-MXAZPOADSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.7
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(C1(C(=O)OCC3CCN4C3C(CC4)OC2=O)C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1CC2([C@@H]([C@]1(C(=O)OCC3CCN4[C@H]3C(CC4)OC2=O)C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 24 6
+12 15 3
+13 17 3
+10 3 3
+7 22 5
+8 25 6
+9 23 6
+
+$$$$
+101992452
+ CDK 0403162237
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6310 -1.6912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+M END
+> <cdk:Title>
+101992452
+
+> <PUBCHEM_COMPOUND_CID>
+101992452
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+566
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bJgLJvbAsZmHUAhn4AHb6Af6/hoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,7,10,12-13,22-23H,6,8-9H2,1-4H3/t12-,13-,17+,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XATLCDNWKKPINJ-OSLDLMBLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(=O)OC2CCN3C2=C(COC(=O)C(C1(C)O)(C)O)C=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@@]1(C)O)(C)O)C=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+98
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 28 6
+13 18 8
+18 25 8
+8 2 6
+23 25 8
+10 3 5
+7 13 8
+7 23 8
+9 11 6
+
+$$$$
+102207684
+ CDK 0403162237
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
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+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 25 55 1 0 0 0 0
+M END
+> <cdk:Title>
+102207684
+
+> <PUBCHEM_COMPOUND_CID>
+102207684
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+498
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADEBYAgAAHQAAHIACTAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-dihydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R)-2,3-dihydroxy-2-methylbutanoic acid [(1S,7R,8R)-7-(2-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-dihydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2,3-dihydroxy-2-methyl-butyric acid [(1S,7R,8R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H31NO6/c1-5-11(2)16(21)25-14-7-9-19-8-6-13(15(14)19)10-24-17(22)18(4,23)12(3)20/h11-15,20,23H,5-10H2,1-4H3/t11?,12-,13-,14-,15-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GOUCUXKGKNFFFZ-ZJEBPXGUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+357.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+357.44184
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@](C)([C@@H](C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+357.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 5
+17 21 3
+19 5 6
+22 6 6
+8 26 6
+9 15 5
+
+$$$$
+102207687
+ CDK 0403162237
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
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+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+102207687
+
+> <PUBCHEM_COMPOUND_CID>
+102207687
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+548
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADFBYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-methyl-3-[(E)-2-methyl-1-oxobut-2-enoxy]butanoic acid [(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(1R,7S,8R)-7-methylolpyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-5-11(2)16(21)24-12(3)18(4,23)17(22)25-14-7-9-19-8-6-13(10-20)15(14)19/h5,12-15,20,23H,6-10H2,1-4H3/b11-5+/t12?,13-,14-,15-,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XHRLKHKWQGYBDW-HKMXSSMOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC(C)C(C)(C(=O)OC1CCN2C1C(CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 5
+18 20 3
+17 4 3
+8 26 6
+9 15 5
+
+$$$$
+102372765
+ CDK 0403162237
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ 6.7823 1.0718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9865 -0.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -2.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0714 2.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 1.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 -1.1834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 -0.1834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.4716 0.1213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5743 0.1256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.0552 -0.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 -1.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9865 -0.6834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 1.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7608 1.2780 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4286 0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4071 0.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7178 1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0499 2.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5265 0.6666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0342 0.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0127 0.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 -1.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 -0.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 -2.0551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7051 -1.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5682 0.6887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9023 0.2061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6599 -0.0415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6765 -1.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4277 0.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0209 0.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2647 1.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1003 2.1784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5763 2.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8187 3.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 2.3219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 2.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 3.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 2.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 1.8371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 16 1 0 0 0 0
+ 13 2 1 6 0 0 0
+ 2 34 1 0 0 0 0
+ 3 14 2 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 31 1 0 0 0 0
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+ 17 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+M END
+> <cdk:Title>
+102372765
+
+> <PUBCHEM_COMPOUND_CID>
+102372765
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+442
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAkAAAAAAAWAAAAAAAAHgAACAAADTzxgAcCCAMABgAIAAGQGAIAAAAAAAAAAAFIAAASEB4AgAAnQAAHJgCUAAH//ArOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+ethyl (1S,2R,7S,8R)-2-hydroxy-3-oxo-7-tetrahydropyran-2-yloxy-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,2R,7S,8R)-2-hydroxy-7-(2-oxanyloxy)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+ethyl (1S,2R,7S,8R)-2-hydroxy-7-(oxan-2-yloxy)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+ethyl (1S,2R,7S,8R)-7-(oxan-2-yloxy)-2-oxidanyl-3-oxidanylidene-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,2R,7S,8R)-2-hydroxy-3-keto-7-tetrahydropyran-2-yloxy-pyrrolizidine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H23NO6/c1-2-20-15(19)11-12-9(22-10-5-3-4-8-21-10)6-7-16(12)14(18)13(11)17/h9-13,17H,2-8H2,1H3/t9-,10?,11-,12-,13+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FKPVLSDANLAVLX-HNMFLPSRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+313.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.34622
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCOC(=O)C1C2C(CCN2C(=O)C1O)OC3CCCCO3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCOC(=O)[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]1O)OC3CCCCO3
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 1 3
+9 1 5
+10 15 5
+13 2 6
+8 23 5
+
+$$$$
+102372767
+ CDK 0403162237
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 6.7823 0.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9865 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0714 1.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 1.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 -1.6590 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5254 -0.6590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.3500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.4716 -0.3542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9865 -1.1590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 -1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0552 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7608 0.8025 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4286 0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4071 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7178 1.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0499 1.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5265 0.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0127 0.0885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0342 0.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7051 -1.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0374 -2.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8265 -2.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 -2.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 -2.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 -1.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 -0.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5682 0.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6765 -1.6959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9023 -0.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6599 -0.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4277 -0.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0209 0.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2647 0.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1003 1.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5763 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8187 2.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 1.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 2.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 2.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 1.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 15 1 0 0 0 0
+ 10 2 1 6 0 0 0
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+ 10 11 1 0 0 0 0
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+ 16 17 1 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+M END
+> <cdk:Title>
+102372767
+
+> <PUBCHEM_COMPOUND_CID>
+102372767
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+377
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAkAAAAAAAWAAAAAAAAHgAACAAADTzxgAcCCAMABgAIAACQCAAAAAAAAAAAAAEIAAASEB4AgAAnQAAHIACUAAH++AoOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+ethyl (1S,2R,7S,8R)-2-hydroxy-7-tetrahydropyran-2-yloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,2R,7S,8R)-2-hydroxy-7-(2-oxanyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+ethyl (1S,2R,7S,8R)-2-hydroxy-7-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+ethyl (1S,2R,7S,8R)-7-(oxan-2-yloxy)-2-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,2R,7S,8R)-2-hydroxy-7-tetrahydropyran-2-yloxy-pyrrolizidine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO5/c1-2-19-15(18)13-10(17)9-16-7-6-11(14(13)16)21-12-5-3-4-8-20-12/h10-14,17H,2-9H2,1H3/t10-,11-,12?,13+,14-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HXRNDFAITKWBGV-ZVAZOHRGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+299.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+299.3627
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCOC(=O)C1C(CN2C1C(CC2)OC3CCCCO3)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCOC(=O)[C@@H]1[C@H](CN2[C@H]1[C@H](CC2)OC3CCCCO3)O
+
+> <PUBCHEM_CACTVS_TPSA>
+68.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+299.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 1 3
+9 1 5
+10 2 6
+7 22 5
+8 14 5
+
+$$$$
+102442056
+ CDK 0403162237
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9616 0.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+102442056
+
+> <PUBCHEM_COMPOUND_CID>
+102442056
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+568
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAAD3zhgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACEBYAgAAHQAAHIACQAAH4/goPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-5-17(3)16(22)25-13-6-7-19-8-12(20)11(14(13)19)9-24-15(21)10(2)18(17,4)23/h10-14,20,23H,5-9H2,1-4H3/t10-,11-,12+,13-,14?,17+,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PBNZHFUUVMKYRC-NYWZEZTISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(C(=O)OC2CCN3C2C(COC(=O)C(C1(C)O)C)C(C3)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@]1(C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 6
+16 21 6
+19 24 6
+11 2 6
+17 4 5
+8 7 3
+9 27 6
+
+$$$$
+102442057
+ CDK 0403162237
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
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+ 26 53 1 0 0 0 0
+M END
+> <cdk:Title>
+102442057
+
+> <PUBCHEM_COMPOUND_CID>
+102442057
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+637
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAAD3zhgAYCCAMABgAIAAGQGAIAAAAAAAAAAAFIAAACEBYAgAAHQAAHJgCQAAH+/grPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO7/c1-5-17(3)16(23)26-11-6-7-19-12(11)10(13(20)14(19)21)8-25-15(22)9(2)18(17,4)24/h9-13,20,24H,5-8H2,1-4H3/t9-,10+,11-,12?,13-,17+,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HCELONNSPUFZFZ-ZRZULYOVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
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+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+369.40948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(C(=O)OC2CCN3C2C(COC(=O)C(C1(C)O)C)C(C3=O)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@]1(C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3=O)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+113
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 6
+11 29 6
+17 22 6
+19 25 6
+13 3 6
+18 5 5
+9 8 3
+
+$$$$
+102588231
+ CDK 0403162237
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+102588231
+
+> <PUBCHEM_COMPOUND_CID>
+102588231
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+430
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADXzhgAYCCAMQBgAIAACQCAIAAAAAAAAgAAFIAAADEBYAgAAHQAAHIACTAAHw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(1R,8R)-7-methylol-4-oxido-pyrrolizidin-4-ium-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H27NO6/c1-9(2)15(20,10(3)18)14(19)22-12-5-7-16(21)6-4-11(8-17)13(12)16/h9-13,17-18,20H,4-8H2,1-3H3/t10-,11?,12+,13+,15-,16?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BWEKHPXDFUXWMC-ISDFNWEQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+317.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+317.37798
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OC1CC[N+]2(C1C(CC2)CO)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)O[C@@H]1CC[N+]2([C@@H]1C(CC2)CO)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+105
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+317.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 5
+7 2 3
+17 4 5
+19 6 5
+8 23 6
+9 15 3
+
+$$$$
+102596225
+ CDK 0403162237
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 4.7788 0.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5687 -0.9621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -0.9621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2742 0.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1315 0.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5687 -2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9170 2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0388 -1.4621 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0388 -0.4621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9851 -0.1574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0878 -0.1531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.5687 -0.9621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9851 -1.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 -0.9621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0878 -1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2957 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8006 1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0687 -1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5849 1.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4916 1.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0687 -1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5634 2.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0400 0.3879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5976 -0.0612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5262 0.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8504 -1.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7340 -2.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5224 -2.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2185 -0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5508 -2.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3400 -2.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 1.4128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6819 0.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0813 2.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3000 2.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9019 1.7653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0687 -2.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6887 -1.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0687 -1.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -1.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6912 1.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1701 2.2839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4355 2.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 1 0 0 0
+ 1 18 1 0 0 0 0
+ 13 2 1 6 0 0 0
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+ 8 21 2 0 0 0 0
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+ 16 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+102596225
+
+> <PUBCHEM_COMPOUND_CID>
+102596225
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+562
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAAIAAADAAIAgAAHAAAHAACSAAHw8A4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,2S,6S,7S,8S)-2,6,7-triacetoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1S,2S,6S,7S,8S)-2,6,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,2S,6S,7S,8S)-2,6,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,2S,6S,7S,8S)-2,6,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1S,2S,6S,7S,8S)-2,6,7-triacetoxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO8/c1-8(18)22-7-12-13(23-9(2)19)5-17-6-14(24-10(3)20)16(15(12)17)25-11(4)21/h12-16H,5-7H2,1-4H3/t12-,13+,14-,15-,16+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LTFPXWIKZYUUCN-XFIYOXNOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+357.142367
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+357.35572
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OCC1C(CN2C1C(C(C2)OC(=O)C)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OC[C@H]1[C@@H](CN2[C@@H]1[C@@H]([C@H](C2)OC(=O)C)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+357.142367
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+16
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 5
+10 26 5
+11 17 5
+13 2 6
+15 3 6
+
+$$$$
+102596226
+ CDK 0403162237
+
+ 71 72 0 0 0 0 0 0 0 0999 V2000
+ 4.6448 0.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3660 -1.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4347 -1.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1402 0.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4347 -2.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7831 2.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9049 -1.6823 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9049 -0.6823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.8511 -0.3776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9538 -0.3733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3660 -1.1823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4347 -1.1823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9538 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8511 -1.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1618 0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6666 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.4079 2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 66 1 0 0 0 0
+ 30 67 1 0 0 0 0
+ 30 68 1 0 0 0 0
+M END
+> <cdk:Title>
+102596226
+
+> <PUBCHEM_COMPOUND_CID>
+102596226
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+627
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAAD3zhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAADAAIAgAAHAAAHAACSAAHw8A4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,2S,6S,7S,8S)-2-acetoxy-6,7-ditert-butoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,2-dimethylpropanoic acid [(1S,2S,6S,7S,8S)-2-acetyloxy-6,7-bis[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,2S,6S,7S,8S)-2-acetyloxy-6,7-bis[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,2S,6S,7S,8S)-2-acetyloxy-6,7-bis[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,2-dimethylpropionic acid [(1S,2S,6S,7S,8S)-2-acetoxy-6,7-ditert-butoxy-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H41NO6/c1-14(25)28-16-11-24-12-17(29-22(5,6)7)19(30-23(8,9)10)18(24)15(16)13-27-20(26)21(2,3)4/h15-19H,11-13H2,1-10H3/t15-,16+,17-,18-,19+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OPFQNTYLIVRKII-XCDZQEORSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.2
+
+> <PUBCHEM_EXACT_MASS>
+427.293388
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H41NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+427.57474
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OC1CN2CC(C(C2C1COC(=O)C(C)(C)C)OC(C)(C)C)OC(C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)O[C@@H]1CN2C[C@@H]([C@H]([C@@H]2[C@H]1COC(=O)C(C)(C)C)OC(C)(C)C)OC(C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+427.293388
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 5
+11 2 6
+12 3 6
+8 31 5
+9 15 5
+
+$$$$
+6440436
+ -OEChem-03271611152D
+
+ 38 39 0 1 0 0 0 0 0999 V2000
+ 4.6200 -0.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9206 -1.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6200 1.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1588 0.4798 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1588 -0.5202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2078 -0.8292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.6200 -0.0202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.1051 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2078 0.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1051 0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6887 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8988 -1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1200 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1200 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1200 2.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1600 -1.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5954 -0.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3385 0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8540 -1.3919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6424 -1.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4600 1.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6708 1.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6424 1.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8540 1.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1495 -0.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1495 0.3945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9204 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5127 -1.8666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7290 -2.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0831 0.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.5572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1569 -0.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6569 2.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4300 3.1148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5831 2.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 13 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 31 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 18 1 6 0 0 0
+ 6 7 1 0 0 0 0
+ 6 12 1 1 0 0 0
+ 6 19 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+M END
+> <PUBCHEM_COMPOUND_CID>
+6440436
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+327
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAHUAAHAACQIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1S,2R,8S)-1-methylolpyrrolizidin-2-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-12-7-14-6-4-5-11(14)10(12)8-15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HQARVRYBUBTANR-JTPMTOLCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+239.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.31074
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CN2CCCC2C1CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CN2CCC[C@H]2[C@H]1CO
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 5
+5 18 6
+6 12 5
+
+$$$$
+656392
+ CDK 0423161651
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
+ 4.8834 0.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 -0.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1216 2.7140 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1216 1.7140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.1705 1.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.0678 1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5827 2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0678 3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6514 2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 0.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.9130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.8640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.3090 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1227 0.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6089 0.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8168 0.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6052 1.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1220 2.6288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1220 1.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4227 3.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6336 3.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6052 3.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8168 3.5856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1123 1.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1123 2.6287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8831 -0.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4755 0.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9897 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.7351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -1.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -3.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -3.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -2.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.8314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -3.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -3.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3206 -0.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 14 2 1 1 0 0 0
+ 2 43 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 19 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 12 1 1 0 0 0
+ 6 20 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 6 0 0 0
+ 15 34 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+M END
+> <cdk:Title>
+656392
+
+> <PUBCHEM_COMPOUND_CID>
+656392
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+295
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBIAgAAGQAAGAACDAAG4wAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R,3R)-2-hydroxy-3-methylpentanoic acid [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-3-methyl-2-oxidanyl-pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3R)-2-hydroxy-3-methyl-valeric acid [(1S,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H25NO3/c1-3-10(2)13(16)14(17)18-9-11-6-8-15-7-4-5-12(11)15/h10-13,16H,3-9H2,1-2H3/t10-,11-,12+,13-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AVBKRVFZNFJQBK-FVCCEPFGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.2
+
+> <PUBCHEM_EXACT_MASS>
+255.183444
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H25NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+255.3532
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@@H](C)[C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+255.183444
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 17 6
+14 2 5
+5 19 6
+6 12 5
+
+$$$$
+10806120
+ CDK 0423161651
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7265 0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5817 -1.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4598 2.8179 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4598 1.8179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.5088 1.5089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4060 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9210 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4060 3.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9897 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9126 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1424 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.0169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3992 -2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0934 -2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4609 0.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8964 1.4119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1550 0.9463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9434 1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4602 2.7328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4602 1.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7610 3.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9718 3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9434 3.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1550 3.6896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 1.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 2.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2214 -0.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8137 0.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5527 -1.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3498 -1.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9018 -2.6858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6831 -2.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2850 -1.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9844 -1.9956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9385 -2.8712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8141 -2.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7479 0.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8723 0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8264 -0.6886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1369 0.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -3.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -3.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 15 2 1 1 0 0 0
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+ 21 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+M END
+> <cdk:Title>
+10806120
+
+> <PUBCHEM_COMPOUND_CID>
+10806120
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+452
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABABYAgAAGQAAHIACDAAGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-[(1R)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H29NO5/c1-11(2)17(21,12(3)23-13(4)19)16(20)22-10-14-7-9-18-8-5-6-15(14)18/h11-12,14-15,21H,5-10H2,1-4H3/t12-,14+,15+,17+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OPIPQZJQFXCYJD-DYWXZXKOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+327.204573
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H29NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+327.41586
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+327.204573
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 2 5
+18 3 6
+7 24 6
+8 14 6
+
+$$$$
+10523
+ CDK 0423161651
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 7.4190 3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.1371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.4680 0.8281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 6.1589 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.4898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.6978 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3584 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8556 0.7311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1806 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 -0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0840 -1.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8976 -3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
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+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 6 1
+M END
+> <cdk:Title>
+10523
+
+> <PUBCHEM_COMPOUND_CID>
+10523
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+402
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADXzhgAYCCAMQBgAIAACQCAIAAAAAAAAgAAFIAAABEBYAgAAGQAAHIACDAAGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8S)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(1S,8S)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8S)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8S)-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(1S,8S)-4-oxidopyrrolizidin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DLNWZIVYKQXLTN-CGYUPCHJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+301.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+301.37858
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1CC[N+]2(C1CCC2)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+84.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+301.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 3
+18 37 3
+15 3 6
+7 22 6
+8 14 5
+
+$$$$
+26477
+ CDK 0423161651
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 5.1808 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6064 -2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.4826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 4.1015 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.3523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3584 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7732 -3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 14 2 1 6 0 0 0
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+ 3 15 2 0 0 0 0
+ 4 17 1 0 0 0 0
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+ 6 21 1 6 0 0 0
+ 7 9 1 0 0 0 0
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+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+M END
+> <cdk:Title>
+26477
+
+> <PUBCHEM_COMPOUND_CID>
+26477
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+360
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(1S,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BWQSLRZZOVFVHJ-VYHDIPPYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+285.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+285.37918
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CCN2[C@H]1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+285.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 36 3
+14 2 6
+6 21 6
+7 13 5
+
+$$$$
+155104
+ CDK 0423161651
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 5.5525 0.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 0.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 -1.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7301 -2.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 2.7858 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 1.7858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8396 1.4768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7369 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7369 3.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2653 -0.8411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.0490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6180 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 -2.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6648 -1.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -2.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -2.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 0.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 0.1549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -0.7207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2327 -2.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6159 -1.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4678 0.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.3369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 21 49 1 0 0 0 0
+M END
+> <cdk:Title>
+155104
+
+> <PUBCHEM_COMPOUND_CID>
+155104
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+375
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAG4wAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoic acid 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-valeric acid pyrrolizidin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H29NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h11-14,18,20H,4-10H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VBLBKKUAYMFOAG-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.7
+
+> <PUBCHEM_EXACT_MASS>
+299.209658
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H29NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+299.40576
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+299.209658
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 16 3
+15 36 3
+17 37 3
+6 22 3
+7 23 3
+
+$$$$
+155153
+ CDK 0423161651
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 5.1808 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6064 -2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4190 1.4826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 4.8718 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.3523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 5.0526 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4201 0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9310 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 -2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 14 2 1 6 0 0 0
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+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+M END
+> <cdk:Title>
+155153
+
+> <PUBCHEM_COMPOUND_CID>
+155153
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+360
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12-,13-,15+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BWQSLRZZOVFVHJ-PWNZVWSESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+285.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+285.37918
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+285.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 2 6
+17 4 5
+6 21 6
+7 13 6
+
+$$$$
+169554
+ CDK 0423161651
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
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+ 6.2902 -0.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+M END
+> <cdk:Title>
+169554
+
+> <PUBCHEM_COMPOUND_CID>
+169554
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+335
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAG4wAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-3-methylpentanoic acid 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 3-methyl-2,3-bis(oxidanyl)pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-3-methyl-valeric acid pyrrolizidin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H25NO4/c1-3-14(2,18)12(16)13(17)19-9-10-6-8-15-7-4-5-11(10)15/h10-12,16,18H,3-9H2,1-2H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NQWNEWFDQVQZAT-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+271.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+271.3526
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)(C(C(=O)OCC1CCN2C1CCC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)(C(C(=O)OCC1CCN2C1CCC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+271.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 34 3
+16 17 3
+6 20 3
+7 21 3
+
+$$$$
+4483893
+ CDK 0423161651
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+ 17 38 1 0 0 0 0
+M END
+> <cdk:Title>
+4483893
+
+> <PUBCHEM_COMPOUND_CID>
+4483893
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+327
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAGUAAHAACQIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl 2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methyl-2-butenoic acid (2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl 2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(2-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl 2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbut-2-enoic acid (2-hydroxypyrrolizidin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LVZCTOQMFLAKLI-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+239.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.31074
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1C2CCCN2CC1O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)OCC1C2CCCN2CC1O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 16 1
+5 18 3
+6 19 3
+7 20 3
+
+$$$$
+5315247
+ CDK 0423161651
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
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+ 22 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+M END
+> <cdk:Title>
+5315247
+
+> <PUBCHEM_COMPOUND_CID>
+5315247
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+387
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAG4wEAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-2-isobutyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-(2-methylpropyl)pentanoic acid 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-2-(2-methylpropyl)pentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-(2-methylpropyl)-2,3-bis(oxidanyl)pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-isobutyl-valeric acid pyrrolizidin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H31NO4/c1-4-15(19)17(21,10-12(2)3)16(20)22-11-13-7-9-18-8-5-6-14(13)18/h12-15,19,21H,4-11H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RHBBQERWZVVUFF-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.3
+
+> <PUBCHEM_EXACT_MASS>
+313.225308
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H31NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.43234
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C(CC(C)C)(C(=O)OCC1CCN2C1CCC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C(CC(C)C)(C(=O)OCC1CCN2C1CCC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.225308
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 2 3
+17 3 3
+6 8 3
+7 13 3
+
+$$$$
+10685701
+ CDK 0423161651
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
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+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+M END
+> <cdk:Title>
+10685701
+
+> <PUBCHEM_COMPOUND_CID>
+10685701
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+400
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H27NO5/c1-10(17)15(20,14(2,3)19)13(18)21-9-11-6-8-16-7-4-5-12(11)16/h10-12,17,19-20H,4-9H2,1-3H3/t10-,11-,12-,15+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QRVKSRGLONTBPX-JUFZMCDQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+301.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+301.37858
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1CCN2C1CCC2)(C(C)(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)(C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+301.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 2 5
+18 5 5
+7 22 6
+8 14 6
+
+$$$$
+13967757
+ CDK 0423161651
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+M END
+> <cdk:Title>
+13967757
+
+> <PUBCHEM_COMPOUND_CID>
+13967757
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+205
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABAAIAACQCAAAAAAAAAAAAAAIAAAAAAIAgAAGAAAGAACAAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C10H17NO2/c1-8(12)13-7-9-4-6-11-5-2-3-10(9)11/h9-10H,2-7H2,1H3/t9-,10-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RHGLPNYASVWIET-UWVGGRQHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+183.125929
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C10H17NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+183.24748
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OCC1CCN2C1CCC2
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OC[C@@H]1CCN2[C@H]1CCC2
+
+> <PUBCHEM_CACTVS_TPSA>
+29.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+183.125929
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 14 6
+5 11 6
+
+$$$$
+46930232
+ CDK 0423161651
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+ 2.1289 -3.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+M END
+> <cdk:Title>
+46930232
+
+> <PUBCHEM_COMPOUND_CID>
+46930232
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+254
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAAAABIAgAAGAAAGAACAAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methylbutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbutyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H23NO2/c1-3-10(2)13(15)16-9-11-6-8-14-7-4-5-12(11)14/h10-12H,3-9H2,1-2H3/t10?,11-,12-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GZYSVGWNLDGWPZ-RAMGSTBQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.5
+
+> <PUBCHEM_EXACT_MASS>
+225.172879
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H23NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+225.32722
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OCC1CCN2C1CCC2
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)OC[C@@H]1CCN2[C@H]1CCC2
+
+> <PUBCHEM_CACTVS_TPSA>
+29.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+225.172879
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+16
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+13 15 3
+4 17 6
+5 11 6
+
+$$$$
+51693704
+ CDK 0423161651
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
+ 7.5286 3.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 44 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 6 1
+M END
+> <cdk:Title>
+51693704
+
+> <PUBCHEM_COMPOUND_CID>
+51693704
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+377
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADXzhgAYCCAMQBgAIAACQCAIAAAAAAAAgAAFIAAABEBYAgAAGQAAHIACDAAG4wAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R,3R)-2,3-dihydroxy-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid [(1R,8R)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R,3R)-2,3-dihydroxy-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R,3R)-3-methyl-2,3-bis(oxidanyl)pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3R)-2,3-dihydroxy-3-methyl-valeric acid [(1R,8R)-4-oxidopyrrolizidin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H25NO5/c1-3-14(2,18)12(16)13(17)20-9-10-6-8-15(19)7-4-5-11(10)15/h10-12,16,18H,3-9H2,1-2H3/t10-,11+,12-,14+,15?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QWYNXLBAFAPSKQ-AWFGRVPUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+287.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+287.352
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)(C(C(=O)OCC1CC[N+]2(C1CCC2)[O-])O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@](C)([C@H](C(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+84.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+287.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 3
+16 3 5
+17 5 6
+7 21 5
+8 14 6
+
+$$$$
+67189194
+ CDK 0423161651
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 -0.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.8126 1.2384 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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+ 1.3936 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+M END
+> <cdk:Title>
+67189194
+
+> <PUBCHEM_COMPOUND_CID>
+67189194
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+230
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAAAABIAgAAGAAAGAACAAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+butanoic acid 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+butyric acid pyrrolizidin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H21NO2/c1-2-4-12(14)15-9-10-6-8-13-7-3-5-11(10)13/h10-11H,2-9H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LSWFXZFXZVYUMB-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+211.157229
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H21NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+211.30064
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCCC(=O)OCC1CCN2C1CCC2
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCCC(=O)OCC1CCN2C1CCC2
+
+> <PUBCHEM_CACTVS_TPSA>
+29.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+211.157229
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+15
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 6 3
+5 11 3
+
+$$$$
+91747354
+ CDK 0423161651
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
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+ 2.0000 -2.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8148 -3.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6904 -3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7363 -2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
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+ 15 16 1 0 0 0 0
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+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+M END
+> <cdk:Title>
+91747354
+
+> <PUBCHEM_COMPOUND_CID>
+91747354
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+298
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABACIAiDSCAAAAAAAAAAACAEIAEAABAIAoQAGEAAGAACAIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO2/c1-3-10(2)13(15)16-9-11-6-8-14-7-4-5-12(11)14/h3,11-12H,4-9H2,1-2H3/b10-3-/t11-,12-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NWPCVTQQFKZNSF-HUWORAJQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.3
+
+> <PUBCHEM_EXACT_MASS>
+223.157229
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+223.31134
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1CCN2C1CCC2
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)OC[C@@H]1CCN2[C@H]1CCC2
+
+> <PUBCHEM_CACTVS_TPSA>
+29.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+223.157229
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+16
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 17 6
+5 11 6
+
+$$$$
+91747604
+ CDK 0423161651
+
+ 71 72 0 0 0 0 0 0 0 0999 V2000
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+ 29 30 1 0 0 0 0
+ 29 68 1 0 0 0 0
+ 30 69 1 0 0 0 0
+ 30 70 1 0 0 0 0
+ 30 71 1 0 0 0 0
+M END
+> <cdk:Title>
+91747604
+
+> <PUBCHEM_COMPOUND_CID>
+91747604
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+657
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAgAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAIAAAAAAAAACAFIAEABBBYAoQAGEAAHIACCIYGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-isopropyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-3-methyl-2-[1-[(Z)-2-methyl-1-oxobut-2-enoxy]ethyl]-2-trimethylsilyloxybutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-[1-[(Z)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-[1-[(Z)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxy-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-isopropyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H41NO5Si/c1-9-17(4)21(25)28-18(5)23(16(2)3,29-30(6,7)8)22(26)27-15-19-12-14-24-13-10-11-20(19)24/h9,16,18-20H,10-15H2,1-8H3/b17-9-/t18?,19-,20-,23+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HMRJKPOSMZQFJQ-WMHWMQIDSA-N
+
+> <PUBCHEM_EXACT_MASS>
+439.2754
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H41NO5Si
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.66084
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC(C)C(C(C)C)(C(=O)OCC1CCN2C1CCC2)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)OC(C)[C@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+65.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.2754
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19 22 3
+16 3 5
+8 31 6
+9 15 6
+
+$$$$
+91747607
+ CDK 0423161651
+
+ 71 72 0 0 0 0 0 0 0 0999 V2000
+ 6.7052 -2.0557 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 70 1 0 0 0 0
+ 30 71 1 0 0 0 0
+M END
+> <cdk:Title>
+91747607
+
+> <PUBCHEM_COMPOUND_CID>
+91747607
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+657
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAgAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAIAAAAAAAAACAFIAEABBBYAoQAGEAAHIACCIYGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-3-methyl-2-[1-[(E)-2-methyl-1-oxobut-2-enoxy]ethyl]-2-trimethylsilyloxybutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-[1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-[1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxy-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H41NO5Si/c1-9-17(4)21(25)28-18(5)23(16(2)3,29-30(6,7)8)22(26)27-15-19-12-14-24-13-10-11-20(19)24/h9,16,18-20H,10-15H2,1-8H3/b17-9+/t18?,19-,20-,23+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HMRJKPOSMZQFJQ-XMNMIKQQSA-N
+
+> <PUBCHEM_EXACT_MASS>
+439.2754
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H41NO5Si
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.66084
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC(C)C(C(C)C)(C(=O)OCC1CCN2C1CCC2)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC(C)[C@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+65.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.2754
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19 22 3
+16 3 5
+8 31 6
+9 15 6
+
+$$$$
+91749893
+ CDK 0423161651
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 4.2026 -0.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -1.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4408 2.1990 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4408 1.1990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4898 0.8899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3871 0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9020 1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4898 2.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3871 2.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9707 1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.4280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4420 0.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8774 0.7929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1360 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9245 0.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4413 2.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4413 1.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7420 3.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9529 2.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9245 2.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1360 3.0706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4316 1.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4316 2.1137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2024 -0.6807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7947 -0.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.5569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
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+ 2 13 2 0 0 0 0
+ 3 14 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 6 8 1 0 0 0 0
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+ 6 17 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 8 9 1 0 0 0 0
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+ 8 21 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+M END
+> <cdk:Title>
+91749893
+
+> <PUBCHEM_COMPOUND_CID>
+91749893
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+244
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEAIAgAAGAAAGAACDAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxypropanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxypropanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxypropanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-oxidanylpropanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxypropionic acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C11H19NO3/c1-8(13)11(14)15-7-9-4-6-12-5-2-3-10(9)12/h8-10,13H,2-7H2,1H3/t8?,9-,10-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IPJNFZDILNKMFH-AGROOBSYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+213.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C11H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+213.27346
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+213.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+15
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 3 3
+5 16 6
+6 12 6
+
+$$$$
+91749894
+ CDK 0423161651
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 -0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.3649 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.3649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8615 1.0558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 1.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7588 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8136 0.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2491 0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 0.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 0.7509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8130 2.2797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8130 1.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 2.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.4501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 0.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 -0.1041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 -0.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -0.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -2.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.8146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 12 2 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 3 9 1 0 0 0 0
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+ 5 11 1 6 0 0 0
+ 5 18 1 0 0 0 0
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+ 10 27 1 0 0 0 0
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+ 11 29 1 0 0 0 0
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+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
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+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+M END
+> <cdk:Title>
+91749894
+
+> <PUBCHEM_COMPOUND_CID>
+91749894
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+298
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABACIAiDSCAAAAAAAAAAACAEIAEAABAIAoQAGEAAGAACAIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO2/c1-3-10(2)13(15)16-9-11-6-8-14-7-4-5-12(11)14/h3,11-12H,4-9H2,1-2H3/b10-3+/t11-,12-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NWPCVTQQFKZNSF-HQCZBSGJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.3
+
+> <PUBCHEM_EXACT_MASS>
+223.157229
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+223.31134
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1CCN2C1CCC2
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC[C@@H]1CCN2[C@H]1CCC2
+
+> <PUBCHEM_CACTVS_TPSA>
+29.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+223.157229
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+16
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 17 6
+5 11 6
+
+$$$$
+91749895
+ CDK 0423161651
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 4.4569 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8170 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6951 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6951 1.4826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.7441 1.1736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 5.1563 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7441 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.2250 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3903 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6858 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+M END
+> <cdk:Title>
+91749895
+
+> <PUBCHEM_COMPOUND_CID>
+91749895
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+318
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADWzhgAYCCAMABgCIACDSCAIAAAAgAAAIAAFIAAgBBAIAgAAGAAAGQACDEAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methyl-but-3-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-methyl-3-butenoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methyl-2-oxidanyl-but-3-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-methyl-but-3-enoic acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO3/c1-3-13(2,16)12(15)17-9-10-6-8-14-7-4-5-11(10)14/h3,10-11,16H,1,4-9H2,2H3/t10-,11-,13+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JNRQYFRCQACATM-GMXVVIOVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+239.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.31074
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C=C)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@](C=C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 3 5
+5 18 6
+6 12 6
+
+$$$$
+91749896
+ CDK 0423161651
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
+ 4.4569 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8170 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6951 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6951 1.4826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.7441 1.1736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.6413 1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1563 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7441 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2250 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4351 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1479 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.1444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3776 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9618 -0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6345 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6962 0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1317 1.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3903 0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1787 0.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6955 2.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6955 1.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9962 3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2071 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1787 3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3903 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6858 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6858 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4567 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0490 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7062 -2.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9525 -1.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5683 -0.0373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8329 0.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3554 -0.2951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2196 -2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1738 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0494 -3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 40 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
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+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 18 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 12 1 6 0 0 0
+ 6 19 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 22 1 0 0 0 0
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+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
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+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
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+ 14 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
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+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+M END
+> <cdk:Title>
+91749896
+
+> <PUBCHEM_COMPOUND_CID>
+91749896
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+294
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADWzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABABIAgAAGQAAGAACDAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-methylbutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-methyl-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H23NO3/c1-3-13(2,16)12(15)17-9-10-6-8-14-7-4-5-11(10)14/h10-11,16H,3-9H2,1-2H3/t10-,11-,13?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CRCCVTJWODFWJV-WAQLSPKVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+241.167794
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H23NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+241.32662
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+241.167794
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 2 3
+5 18 6
+6 12 6
+
+$$$$
+91749897
+ CDK 0423161651
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 6.8396 0.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7604 -1.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 -1.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.8640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -1.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0779 2.9219 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.0779 1.9219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.1268 1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.0241 1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5390 2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1268 3.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0241 3.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6077 2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8178 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 -0.7051 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.9130 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3446 0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9052 -0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0790 1.0719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5652 1.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7730 1.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5615 1.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0783 2.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0783 2.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3790 3.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5899 3.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5615 3.5358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7730 3.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0686 2.0072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0686 2.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8394 0.0422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4318 0.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 -1.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9510 0.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2157 0.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7381 0.1442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3660 0.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4903 0.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4444 -0.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2996 -2.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -3.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -2.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -3.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 44 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 17 1 0 0 0 0
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+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 23 1 6 0 0 0
+ 8 10 1 0 0 0 0
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+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 37 1 0 0 0 0
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+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+M END
+> <cdk:Title>
+91749897
+
+> <PUBCHEM_COMPOUND_CID>
+91749897
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+427
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABABYAgAAGQAAHIACDAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-propanoyloxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-methyl-3-(1-oxopropoxy)butanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-propanoyloxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-2-oxidanyl-3-propanoyloxy-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-methyl-3-propionyloxy-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO5/c1-4-14(18)22-11(2)16(3,20)15(19)21-10-12-7-9-17-8-5-6-13(12)17/h11-13,20H,4-10H2,1-3H3/t11?,12-,13-,16?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RVTARTUVJMTYMU-BTJONVMOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+313.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.38928
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(=O)OC(C)C(C)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 19 3
+16 2 3
+7 23 6
+8 14 6
+
+$$$$
+91749898
+ CDK 0423161651
+
+ 55 56 0 0 0 0 0 0 0 0999 V2000
+ 7.1487 0.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0694 -1.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 -0.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 -0.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3869 3.3974 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.3869 2.3974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.4358 2.0884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.3331 2.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8480 2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4358 3.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3331 3.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9167 2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 54 1 0 0 0 0
+ 24 55 1 0 0 0 0
+M END
+> <cdk:Title>
+91749898
+
+> <PUBCHEM_COMPOUND_CID>
+91749898
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+468
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABABYAgAAGQAAHIACDAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-methyl-3-(2-methyl-1-oxobutoxy)butanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-3-(2-methylbutanoyloxy)-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H31NO5/c1-5-12(2)16(20)24-13(3)18(4,22)17(21)23-11-14-8-10-19-9-6-7-15(14)19/h12-15,22H,5-11H2,1-4H3/t12?,13?,14-,15-,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NXDDOHQAJXTHDT-QYWBRQQASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+341.220223
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H31NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.44244
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC(C)C(C)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.220223
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 19 3
+16 2 3
+20 23 3
+7 25 6
+8 14 6
+
+$$$$
+91749899
+ CDK 0423161651
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
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+ 24 53 1 0 0 0 0
+M END
+> <cdk:Title>
+91749899
+
+> <PUBCHEM_COMPOUND_CID>
+91749899
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+518
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEABBBYAoQAGUAAHIACDIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-methyl-3-[(E)-2-methyl-1-oxobut-2-enoxy]butanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO5/c1-5-12(2)16(20)24-13(3)18(4,22)17(21)23-11-14-8-10-19-9-6-7-15(14)19/h5,13-15,22H,6-11H2,1-4H3/b12-5+/t13?,14-,15-,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QWLVLKBPONBFQZ-DVHQFKCLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.2
+
+> <PUBCHEM_EXACT_MASS>
+339.204573
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+339.42656
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC(C)C(C)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+339.204573
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 19 3
+16 2 3
+7 25 6
+8 14 6
+
+$$$$
+101324794
+ CDK 0423161651
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
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+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 16 2 1 1 0 0 0
+ 2 49 1 0 0 0 0
+ 3 15 2 0 0 0 0
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+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 20 1 0 0 0 0
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+ 17 39 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+M END
+> <cdk:Title>
+101324794
+
+> <PUBCHEM_COMPOUND_CID>
+101324794
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+439
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADWzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABABYAgAAGQAAHIACDAAH7yBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+O4-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] O1-methyl (2R)-2-hydroxy-2-isobutyl-butanedioate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-(2-methylpropyl)butanedioic acid O4-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] ester O1-methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+4-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 1-O-methyl (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+O4-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] O1-methyl (2R)-2-(2-methylpropyl)-2-oxidanyl-butanedioate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-isobutyl-succinic acid O1-methyl ester O4-[[(1R,8S)-pyrrolizidin-1-yl]methyl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H29NO5/c1-12(2)9-17(21,16(20)22-3)10-15(19)23-11-13-6-8-18-7-4-5-14(13)18/h12-14,21H,4-11H2,1-3H3/t13-,14-,17+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NKZJCHCKRDGVKG-GRDNDAEWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+327.204573
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H29NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+327.41586
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)CC(CC(=O)OCC1CCN2C1CCC2)(C(=O)OC)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C[C@@](CC(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(=O)OC)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+327.204573
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 2 5
+7 24 5
+8 14 5
+
+$$$$
+101360427
+ CDK 0423161651
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 3.2872 1.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -2.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 2.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 -1.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 -0.4511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.1420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.4716 -0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 -1.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9865 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0552 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5265 0.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0127 0.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 0.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 0.4206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 -0.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 -1.3659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 -2.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 -2.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 -1.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 -0.5363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8793 0.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2870 1.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 2.7824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 2.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 1.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 11 2 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 15 1 1 0 0 0
+ 6 9 1 0 0 0 0
+ 6 12 1 6 0 0 0
+ 6 16 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 14 29 1 0 0 0 0
+M END
+> <cdk:Title>
+101360427
+
+> <PUBCHEM_COMPOUND_CID>
+101360427
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+264
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABAAIAAGQGAAAAAAAAAAAAAEIAAAAABIAgAAGAAAGBgCAAAG+yACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8S)-3-oxidanylidene-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1S,8S)-3-ketopyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C10H15NO3/c1-7(12)14-6-8-5-10(13)11-4-2-3-9(8)11/h8-9H,2-6H2,1H3/t8-,9+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ULUUUDJRAUOUSP-BDAKNGLRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+197.105193
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C10H15NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+197.231
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OCC1CC(=O)N2C1CCC2
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OC[C@H]1CC(=O)N2[C@H]1CCC2
+
+> <PUBCHEM_CACTVS_TPSA>
+46.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+197.105193
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+14
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 15 5
+6 12 6
+
+$$$$
+118701599
+ CDK 0423161651
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 3.9020 -2.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2026 -0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4408 -2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4408 -1.5061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4898 -1.1970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9020 -2.0061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.3871 -1.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4898 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3871 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9707 -2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2756 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4417 -0.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8774 -1.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6205 -2.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9245 -0.8921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1360 -0.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9529 -3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7420 -3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1360 -3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9245 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4316 -2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4316 -1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7947 -0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2024 0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5920 -2.5430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 0.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7363 2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6904 3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8148 3.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 31 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 12 1 6 0 0 0
+ 6 19 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+M END
+> <cdk:Title>
+118701599
+
+> <PUBCHEM_COMPOUND_CID>
+118701599
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+327
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAGUAAHAACQIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,2R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1S,2R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,2R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,2R)-2-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1S,2R)-2-hydroxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11?,12+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LVZCTOQMFLAKLI-UUQIVIDISA-N
+
+> <PUBCHEM_EXACT_MASS>
+239.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.31074
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1C2CCCN2CC1O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)OC[C@H]1[C@H](CN2C1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 6
+5 8 3
+6 12 6
+
+$$$$
diff --git a/test/data/cas_4337.sdf b/test/data/cas_4337.sdf
new file mode 100644
index 0000000..997ccc6
--- /dev/null
+++ b/test/data/cas_4337.sdf
@@ -0,0 +1,306261 @@
+1728-95-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 46 1 V2000
+ 0.9930 0.7047 -0.0023 C 0 0 0
+ 0.9904 -0.6797 -0.0183 C 0 0 0
+ 2.1763 1.5863 0.0260 C 0 0 0
+ -0.3265 1.0961 -0.0241 N 0 0 0
+ 2.1853 -1.5556 -0.0089 C 0 0 0
+ -0.2892 -1.0865 -0.0434 N 0 0 0
+ 2.3543 2.5541 -0.9657 C 0 0 0
+ 3.1205 1.4608 1.0477 C 0 0 0
+ -1.0833 -0.0400 -0.0522 C 0 0 0
+ 2.2885 -2.5892 0.9220 C 0 0 0
+ 3.2087 -1.3534 -0.9342 C 0 0 0
+ 3.4621 3.3747 -0.9327 C 0 0 0
+ 4.2238 2.2885 1.0680 C 0 0 0
+ -2.5600 -0.0852 -0.0822 C 0 0 0
+ 3.4035 -3.4017 0.9255 C 0 0 0
+ 4.3191 -2.1728 -0.9208 C 0 0 0
+ 4.3964 3.2413 0.0797 C 0 0 0
+ -3.2155 -1.0263 -0.8784 C 0 0 0
+ -3.3037 0.8097 0.6903 C 0 0 0
+ 4.4181 -3.1929 0.0081 C 0 0 0
+ -4.5930 -1.0652 -0.9036 C 0 0 0
+ -4.6805 0.7643 0.6595 C 0 0 0
+ -5.3289 -0.1699 -0.1384 C 0 0 0
+ -6.6864 -0.2111 -0.1663 O 0 0 0
+ -7.1490 0.8177 0.7110 C 0 0 0
+ -0.6656 2.0327 0.0000 H 0 0 0
+ 1.5090 3.0812 0.0000 H 0 0 0
+ 3.3725 0.4971 0.0000 H 0 0 0
+ 1.4242 -3.0844 0.0000 H 0 0 0
+ 3.4264 -0.3813 0.0000 H 0 0 0
+ 3.2177 4.3404 0.0000 H 0 0 0
+ 5.0714 1.7651 0.0000 H 0 0 0
+ 3.1925 -4.3753 0.0000 H 0 0 0
+ 5.1856 -1.6814 0.0000 H 0 0 0
+ 5.2043 3.8240 0.0000 H 0 0 0
+ -2.7420 -1.9027 0.0000 H 0 0 0
+ -2.8955 1.7184 0.0000 H 0 0 0
+ 5.2197 -3.7842 0.0000 H 0 0 0
+ -5.0058 -1.9718 0.0000 H 0 0 0
+ -5.1568 1.6392 0.0000 H 0 0 0
+ -6.2405 1.2262 0.0000 H 0 0 0
+ -7.5575 1.7262 0.0000 H 0 0 0
+ -8.0575 0.4092 0.0000 H 0 0 0
+ 1 2 2 0
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+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 2 0
+ 4 9 1 0
+ 5 10 1 0
+ 5 11 2 0
+ 7 12 2 0
+ 8 13 1 0
+ 9 14 1 0
+ 10 15 2 0
+ 11 16 1 0
+ 12 17 1 0
+ 14 18 2 0
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+ 18 21 1 0
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+ 21 23 2 0
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+ 6 9 2 0
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+ 18 36 1 0
+ 19 37 1 0
+ 20 38 1 0
+ 21 39 1 0
+ 22 40 1 0
+ 25 41 1 0
+ 25 42 1 0
+ 25 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91-08-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 1.2094 -0.1551 -0.0022 C 0 0 0
+ -0.0001 -0.8598 -0.0013 C 0 0 0
+ 1.1979 1.3183 -0.0020 C 0 0 0
+ 2.3609 -0.8109 0.0024 N 0 0 0
+ -1.2094 -0.1551 -0.0003 C 0 0 0
+ -0.0001 -2.3668 -0.0020 C 0 0 0
+ -0.0002 2.0035 -0.0010 C 0 0 0
+ 3.4398 -0.1795 0.0016 C 0 0 0
+ -1.1978 1.3185 -0.0002 C 0 0 0
+ -2.3609 -0.8109 0.0001 N 0 0 0
+ 4.4823 0.4306 0.0009 O 0 0 0
+ -3.4397 -0.1795 0.0009 C 0 0 0
+ -4.4823 0.4307 0.0018 O 0 0 0
+ 2.0909 1.8410 0.0000 H 0 0 0
+ -1.0348 -2.3668 0.0000 H 0 0 0
+ -0.0001 -3.4015 0.0000 H 0 0 0
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+ -2.0908 1.8412 0.0000 H 0 0 0
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+ 3 7 1 0
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+ 10 12 2 0
+ 12 13 2 0
+ 7 9 2 0
+ 3 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+ 7 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+89786-04-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ 0.1612 -0.5127 -0.0845 C 0 0 1
+ -1.3114 -0.6982 0.3343 C 0 0 1
+ 0.1698 1.2804 -0.5072 S 0 0 0
+ 1.1089 -0.8112 1.0790 C 0 0 0
+ 0.5013 -1.3703 -1.3051 C 0 0 0
+ -2.2274 0.2787 -0.2407 N 0 0 0
+ -1.7577 -2.0759 -0.0826 C 0 0 0
+ -1.6205 1.4722 -0.8579 C 0 0 1
+ 0.5027 2.0326 0.6515 O 0 0 0
+ 0.9050 1.4745 -1.7077 O 0 0 0
+ 2.4812 -0.4789 0.6886 N 0 0 0
+ -3.0365 0.9487 0.6271 C 0 0 0
+ -2.7165 -2.2185 -1.0110 O 0 0 0
+ -1.2523 -3.0521 0.4188 O 0 0 0
+ -2.3182 2.2264 0.2696 C 0 0 0
+ 3.1066 0.6996 0.9149 C 0 0 0
+ 3.3012 -1.2596 0.0763 N 0 0 0
+ -3.9464 0.6468 1.3700 O 0 0 0
+ 4.3491 0.5733 0.3933 C 0 0 0
+ 4.4234 -0.6612 -0.1165 N 0 0 0
+ -0.9952 0.1786 0.0000 H 0 0 0
+ 0.5464 -1.5545 0.0000 H 0 0 0
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+ -0.3652 -1.7139 0.0000 H 0 0 0
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+ -3.6385 -2.3556 0.0000 H 0 0 0
+ -1.7034 2.9270 0.0000 H 0 0 0
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+ 11 17 1 0
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+ 5 25 1 0
+ 5 26 1 0
+ 8 27 1 0
+ 13 28 1 0
+ 15 29 1 0
+ 15 30 1 0
+ 16 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2439-35-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ 1.6883 -0.0980 0.0613 C 0 0 0
+ 0.3962 0.0818 0.4005 O 0 0 0
+ 2.6228 1.0354 0.1004 C 0 0 0
+ 2.0817 -1.1986 -0.2719 O 0 0 0
+ -0.5271 -1.0382 0.3618 C 0 0 0
+ 3.8985 0.8579 -0.2344 C 0 0 0
+ -1.9185 -0.5670 0.7895 C 0 0 0
+ -2.3833 0.4826 -0.1272 N 0 0 0
+ -2.5682 -0.1536 -1.4383 C 0 0 0
+ -3.7166 0.8884 0.3369 C 0 0 0
+ 2.2676 1.9471 0.0000 H 0 0 0
+ -0.9505 -1.9203 0.0000 H 0 0 0
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+ -2.8830 -0.7316 0.0000 H 0 0 0
+ -1.9954 -1.5424 0.0000 H 0 0 0
+ -3.5077 0.1195 0.0000 H 0 0 0
+ -2.8413 -1.0931 0.0000 H 0 0 0
+ -1.6287 -0.4267 0.0000 H 0 0 0
+ -3.4317 1.8244 0.0000 H 0 0 0
+ -4.6526 1.1733 0.0000 H 0 0 0
+ -4.0015 -0.0476 0.0000 H 0 0 0
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+ 7 16 1 0
+ 7 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95-94-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -1.1979 0.6922 0.0026 C 0 0 0
+ -1.1979 -0.6922 0.0010 C 0 0 0
+ 0.0002 1.3839 0.0028 C 0 0 0
+ -2.7013 1.5602 -0.0027 Cl 0 0 0
+ 0.0002 -1.3839 -0.0006 C 0 0 0
+ -2.7013 -1.5602 0.0014 Cl 0 0 0
+ 1.1978 0.6924 0.0013 C 0 0 0
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+ 2.7013 1.5604 0.0009 Cl 0 0 0
+ 2.7013 -1.5604 -0.0018 Cl 0 0 0
+ 0.0002 2.4223 0.0000 H 0 0 0
+ 0.0002 -2.4223 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 5 8 2 0
+ 7 9 1 0
+ 8 10 1 0
+ 7 8 1 0
+ 3 11 1 0
+ 5 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+120314-14-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 0.0162 -0.8420 -0.2140 C 0 0 0
+ -1.2620 -0.3133 0.0305 C 0 0 0
+ 0.9060 0.3113 -0.4144 C 0 0 0
+ 0.2070 -2.2221 -0.2297 C 0 0 0
+ -1.1473 1.0699 -0.0199 N 0 0 0
+ -2.3255 -1.1733 0.2597 C 0 0 0
+ 0.1604 1.4152 -0.2877 C 0 0 0
+ 2.3831 0.2597 -0.7085 C 0 0 0
+ -0.8637 -3.0621 -0.0044 C 0 0 0
+ -2.1159 1.9036 0.1560 N 0 0 0
+ -2.1224 -2.5391 0.2464 C 0 0 0
+ 3.1655 0.2700 0.6063 C 0 0 0
+ -1.9075 3.1019 0.0906 O 0 0 0
+ 4.5662 0.2211 0.3275 O 0 0 0
+ 1.1580 -2.6065 0.0000 H 0 0 0
+ -3.2813 -0.8008 0.0000 H 0 0 0
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+ 2.8934 -0.6301 0.0000 H 0 0 0
+ -0.7249 -4.0785 0.0000 H 0 0 0
+ -2.9313 -3.1699 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 9 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146795-42-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -2.3227 -0.1670 0.0877 C 0 0 0
+ -3.5568 0.5728 0.0018 C 0 0 0
+ -1.0196 0.5151 0.1363 C 0 0 0
+ -2.4176 -1.5428 0.1283 C 0 0 0
+ -4.6985 -0.1418 -0.0368 C 0 0 0
+ 0.1161 -0.2062 0.2165 N 0 0 0
+ -0.9675 1.7300 0.1040 O 0 0 0
+ -4.1243 -1.8254 0.0525 S 0 0 0
+ -6.0912 0.3525 -0.1234 N 0 3 0
+ 1.3575 0.4321 0.1298 C 0 0 0
+ -7.0175 -0.4381 -0.1487 O 0 0 0
+ -6.3109 1.5496 -0.1694 O 0 5 0
+ 2.5243 -0.3196 0.0769 C 0 0 0
+ 1.4258 1.8186 0.0907 C 0 0 0
+ 3.7491 0.3142 -0.0086 C 0 0 0
+ 2.6533 2.4464 0.0052 C 0 0 0
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+ -3.5668 1.6105 0.0000 H 0 0 0
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+ 13 22 1 0
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+ 16 24 1 0
+ 17 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+119-41-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 42 1 V2000
+ 0.7711 -0.0680 -0.0126 C 0 0 0
+ 0.6596 -1.4676 -0.0791 C 0 0 0
+ 1.9914 0.5074 0.0154 O 0 0 0
+ -0.3806 0.7037 0.0292 C 0 0 0
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+ -1.7225 -1.2987 -0.0705 C 0 0 0
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+ -3.8541 -0.0606 0.0077 C 0 0 0
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+ -5.1174 1.9257 0.1091 O 0 0 0
+ -7.5611 0.8245 0.0668 C 0 0 0
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+ -6.9289 1.6429 0.0000 H 0 0 0
+ -8.3026 1.5455 0.0000 H 0 0 0
+ -9.3997 0.6563 0.0000 H 0 0 0
+ -9.5452 -0.7990 0.0000 H 0 0 0
+ -8.0899 -0.9445 0.0000 H 0 0 0
+ 1 2 1 0
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+ 23 37 1 0
+ 24 38 1 0
+ 24 39 1 0
+ 24 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+614-00-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.2205 0.1139 -0.0010 C 0 0 0
+ -1.1629 0.3028 -0.0002 N 0 0 0
+ 1.0734 1.2114 0.0003 C 0 0 0
+ 0.7478 -1.1716 0.0027 C 0 0 0
+ -1.9530 -0.7168 -0.0014 N 0 0 0
+ -1.7170 1.6590 0.0020 C 0 0 0
+ 2.4408 1.0208 -0.0005 C 0 0 0
+ 2.1167 -1.3546 0.0019 C 0 0 0
+ -3.1598 -0.5521 -0.0007 O 0 0 0
+ 2.9622 -0.2604 -0.0027 C 0 0 0
+ 0.6830 2.1724 0.0000 H 0 0 0
+ 0.1141 -1.9928 0.0000 H 0 0 0
+ -0.7568 2.0513 0.0000 H 0 0 0
+ -2.1093 2.6192 0.0000 H 0 0 0
+ -2.6772 1.2667 0.0000 H 0 0 0
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+ 8 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+77996-03-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 45 1 V2000
+ 0.3943 -0.0503 -0.0533 C 0 0 0
+ -0.9803 -0.0260 0.0944 C 0 0 0
+ 1.0605 1.1964 -0.0717 C 0 0 0
+ 1.0947 -1.2274 -0.1835 N 0 0 0
+ -1.6963 1.1703 0.2128 C 0 0 0
+ -1.9767 -1.1510 0.1729 C 0 0 0
+ 2.5246 1.2021 -0.2161 C 0 0 0
+ 0.3456 2.3959 0.0480 C 0 0 0
+ 2.4672 -1.2733 -0.0349 C 0 0 0
+ 0.3669 -2.4623 -0.4865 C 0 0 0
+ -3.0190 0.9401 0.3341 O 0 0 0
+ -1.0325 2.4039 0.1918 C 0 0 0
+ -3.2301 -0.4291 0.7293 C 0 0 0
+ 3.2223 -0.0876 -0.0457 C 0 0 0
+ 3.1347 2.2265 -0.4659 O 0 0 0
+ 1.0173 3.5744 0.0230 O 0 0 0
+ 3.1177 -2.4935 0.1266 C 0 0 0
+ -4.4813 -0.9728 0.0366 C 0 0 0
+ 4.6088 -0.1384 0.1025 C 0 0 0
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+ -5.8342 -0.3872 0.4460 C 0 0 0
+ -5.2160 -0.0825 -0.8058 O 0 0 0
+ -4.4335 -2.4508 -0.3560 C 0 0 0
+ 5.2321 -1.3559 0.2639 C 0 0 0
+ -2.5552 -2.0150 0.0000 H 0 0 0
+ -1.1536 -1.7864 0.0000 H 0 0 0
+ -0.5289 -1.9344 0.0000 H 0 0 0
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+ -6.4983 0.4129 0.0000 H 0 0 0
+ -6.4579 -1.2192 0.0000 H 0 0 0
+ -5.4728 -2.4844 0.0000 H 0 0 0
+ -4.3999 -3.4901 0.0000 H 0 0 0
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+ 21 37 1 0
+ 23 38 1 0
+ 23 39 1 0
+ 23 40 1 0
+ 24 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+123-01-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 48 1 V2000
+ 5.0094 -0.3759 -0.0078 C 0 0 0
+ 5.6036 -0.0475 1.1966 C 0 0 0
+ 5.6064 -0.0030 -1.1973 C 0 0 0
+ 3.7141 -1.1458 -0.0238 C 0 0 0
+ 6.7946 0.6536 1.2111 C 0 0 0
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+ -3.7579 -0.5535 -0.0115 C 0 0 0
+ -4.9334 0.4256 0.0088 C 0 0 0
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+ -8.7392 -0.1587 -0.0034 C 0 0 0
+ -9.9147 0.8205 0.0169 C 0 0 0
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+ -0.5732 -1.6647 0.0000 H 0 0 0
+ -1.6133 1.0211 0.0000 H 0 0 0
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+ 18 46 1 0
+ 18 47 1 0
+ 18 48 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+53478-38-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 46 1 V2000
+ 2.1134 0.0362 -0.7507 C 0 0 0
+ 2.5117 -1.2683 -0.3955 C 0 0 0
+ 2.8791 1.1126 -0.2601 C 0 0 0
+ 1.0156 0.2515 -1.5555 N 0 0 0
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+ -2.6075 0.7858 -1.2290 C 0 0 0
+ -1.6530 0.5049 0.9613 C 0 0 0
+ -2.7585 0.7271 0.1506 C 0 0 0
+ -4.0250 0.8870 0.7232 N 0 0 0
+ -5.2427 -0.1709 0.3485 S 0 0 0
+ -4.6916 -1.7220 1.1107 C 0 0 0
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+ 24 42 1 0
+ 24 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1836-75-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 1.2481 0.9392 0.8230 C 0 0 0
+ 0.1853 1.7219 1.1476 O 0 0 0
+ 1.6565 0.8350 -0.4998 C 0 0 0
+ 1.9299 0.2479 1.8138 C 0 0 0
+ -0.9322 1.0270 0.8087 C 0 0 0
+ 2.7378 0.0382 -0.8272 C 0 0 0
+ 0.8099 1.7039 -1.7415 Cl 0 0 0
+ 3.0098 -0.5471 1.4821 C 0 0 0
+ -2.1787 1.6298 0.8968 C 0 0 0
+ -0.8281 -0.2849 0.3684 C 0 0 0
+ 3.4122 -0.6546 0.1624 C 0 0 0
+ -3.3133 0.9212 0.5511 C 0 0 0
+ -1.9655 -0.9888 0.0241 C 0 0 0
+ 4.7694 -1.6550 -0.2512 Cl 0 0 0
+ -3.2072 -0.3874 0.1178 C 0 0 0
+ -4.4245 -1.1443 -0.2514 N 0 3 0
+ -4.3323 -2.2972 -0.6333 O 0 0 0
+ -5.5183 -0.6142 -0.1733 O 0 5 0
+ 1.2839 -0.4984 0.0000 H 0 0 0
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+ 2.5824 -1.4368 0.0000 H 0 0 0
+ -2.2319 2.6154 0.0000 H 0 0 0
+ 0.0525 -0.7308 0.0000 H 0 0 0
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+ -1.9146 -1.9745 0.0000 H 0 0 0
+ 1 2 1 0
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+ 5 9 2 0
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+ 13 15 1 0
+ 4 19 1 0
+ 6 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 10 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+329-71-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -1.5145 0.1292 -0.0097 C 0 0 0
+ -0.7644 -1.0255 0.0986 C 0 0 0
+ -0.8856 1.3554 -0.1250 C 0 0 0
+ -2.9927 0.0536 -0.0085 N 0 3 0
+ 0.6213 -0.9545 0.0917 C 0 0 0
+ 0.4949 1.4289 -0.1321 C 0 0 0
+ -3.6547 1.0715 -0.1039 O 0 0 0
+ -3.5472 -1.0266 0.0880 O 0 5 0
+ 1.2497 0.2767 -0.0241 C 0 0 0
+ 1.3615 -2.0892 0.1985 O 0 0 0
+ 2.7278 0.3560 -0.0323 N 0 3 0
+ 3.2945 1.2271 0.6030 O 0 0 0
+ 3.3773 -0.4498 -0.6744 O 0 5 0
+ -1.2339 -1.9457 0.0000 H 0 0 0
+ -1.4475 2.2223 0.0000 H 0 0 0
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+ 1.9259 -2.9544 0.0000 H 0 0 0
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+ 5 9 2 0
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+ 9 11 1 0
+ 11 12 2 0
+ 11 13 1 0
+ 6 9 1 0
+ 2 14 1 0
+ 3 15 1 0
+ 6 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-64-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ 1.0729 -0.2299 -0.8280 C 0 0 0
+ -0.2382 -0.5501 -0.1575 C 0 0 0
+ 2.1214 0.1033 0.2353 C 0 0 0
+ -1.3116 0.2252 -0.3779 O 0 0 0
+ -0.3232 -1.5046 0.5784 O 0 0 0
+ 3.5202 -0.0147 -0.3733 C 0 0 0
+ 1.9025 1.5319 0.7373 C 0 0 0
+ -2.5749 -0.0833 0.2681 C 0 0 0
+ -3.6260 0.9473 -0.1490 C 0 0 0
+ 0.8138 -1.1985 0.0000 H 0 0 0
+ 1.7981 -0.9223 0.0000 H 0 0 0
+ 2.2332 -0.8931 0.0000 H 0 0 0
+ 3.4359 -1.0138 0.0000 H 0 0 0
+ 4.5193 -0.0990 0.0000 H 0 0 0
+ 3.6045 0.9844 0.0000 H 0 0 0
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+ 1.7506 2.5230 0.0000 H 0 0 0
+ 0.9114 1.3800 0.0000 H 0 0 0
+ -3.3967 -0.6577 0.0000 H 0 0 0
+ -2.1617 -0.9969 0.0000 H 0 0 0
+ -2.9240 1.6632 0.0000 H 0 0 0
+ -4.3419 1.6493 0.0000 H 0 0 0
+ -4.3280 0.2314 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 2 4 1 0
+ 2 5 2 0
+ 3 6 1 0
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+ 8 9 1 0
+ 1 10 1 0
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+ 7 16 1 0
+ 7 17 1 0
+ 7 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+146177-59-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.4502 -0.7688 -0.0017 C 0 0 0
+ -1.0091 -0.8344 -0.0008 C 0 0 0
+ 1.0661 0.4855 -0.0013 C 0 0 0
+ 1.4297 -1.7015 0.0026 N 0 0 0
+ -1.7450 0.3769 0.0002 C 0 0 0
+ -1.6530 -2.0005 -0.0016 N 0 0 0
+ 0.2961 1.6513 -0.0003 C 0 0 0
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+ -1.0601 1.6068 0.0010 C 0 0 0
+ -3.0814 0.3325 0.0010 N 0 0 0
+ -2.9686 -2.0192 -0.0012 C 0 0 0
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+ -4.7331 -0.8622 0.0000 H 0 0 0
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+ 15 25 1 0
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+ 16 27 1 0
+ 16 28 1 0
+ 16 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106264-79-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 27 1 V2000
+ 1.2014 -0.1676 -0.0036 C 0 0 0
+ 0.0001 -0.8613 -0.0027 C 0 0 0
+ 1.2011 1.2266 -0.0021 C 0 0 0
+ 2.7275 -1.0483 0.0009 S 0 0 0
+ -1.2015 -0.1674 -0.0004 C 0 0 0
+ 0.0001 1.9198 0.0002 C 0 0 0
+ 2.4161 1.9284 -0.0025 N 0 0 0
+ 2.1073 -2.7530 0.0055 C 0 0 0
+ -1.2012 1.2264 0.0010 C 0 0 0
+ -2.7275 -1.0482 0.0001 S 0 0 0
+ 0.0001 3.4268 0.0017 C 0 0 0
+ -2.4161 1.9281 0.0033 N 0 0 0
+ -2.1074 -2.7529 -0.0029 C 0 0 0
+ 0.0001 -1.9135 0.0000 H 0 0 0
+ 3.3275 1.4025 0.0000 H 0 0 0
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+ -2.4159 2.9803 0.0000 H 0 0 0
+ -3.3275 1.4021 0.0000 H 0 0 0
+ -3.0962 -3.1126 0.0000 H 0 0 0
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+ 13 26 1 0
+ 13 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88488-97-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 41 1 V2000
+ -0.4255 0.5937 -0.0036 C 0 0 0
+ -0.6825 -0.7995 -0.0029 C 0 0 0
+ 0.9661 1.0837 -0.0022 C 0 0 0
+ -1.4742 1.4982 0.0001 C 0 0 0
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+ -1.9853 -1.2687 -0.0039 C 0 0 0
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+ -2.7954 1.0338 0.0043 C 0 0 0
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+ 2.5277 2.9071 -0.0022 C 0 0 0
+ -3.8779 1.9341 0.0088 C 0 0 0
+ 2.8248 -2.1903 0.0033 C 0 0 0
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+ -4.3864 -0.8155 -0.0063 C 0 0 0
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+ -5.1514 1.4571 0.0132 C 0 0 0
+ 2.5662 -3.5433 0.0045 C 0 0 0
+ -5.4049 0.0855 -0.0076 C 0 0 0
+ 4.8661 2.4646 0.0005 O 0 0 0
+ -1.2798 2.5267 0.0000 H 0 0 0
+ -2.1716 -2.2987 0.0000 H 0 0 0
+ 0.4354 3.1393 0.0000 H 0 0 0
+ -0.7805 -3.4871 0.0000 H 0 0 0
+ 4.1472 -0.0311 0.0000 H 0 0 0
+ 2.7206 3.9359 0.0000 H 0 0 0
+ -3.7032 2.9661 0.0000 H 0 0 0
+ 3.8131 -1.8456 0.0000 H 0 0 0
+ 1.0767 -5.0406 0.0000 H 0 0 0
+ -4.5926 -1.8417 0.0000 H 0 0 0
+ -5.9536 2.1295 0.0000 H 0 0 0
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+ -6.3945 -0.2555 0.0000 H 0 0 0
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+ 15 30 1 0
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+ 18 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+ 23 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+61203-01-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 1.6947 -0.2675 -0.0016 C 0 0 0
+ 0.5343 0.6242 0.0001 C 0 0 0
+ 3.0873 0.3083 -0.0014 C 0 0 0
+ 1.5355 -1.4702 0.0019 O 0 0 0
+ 0.7095 1.9478 0.0018 C 0 0 0
+ -1.2132 -0.0983 -0.0002 Br 0 0 0
+ 3.5067 -0.7060 0.0000 H 0 0 0
+ 4.1016 0.7277 0.0000 H 0 0 0
+ 2.6679 1.3226 0.0000 H 0 0 0
+ 1.7238 2.3671 0.0000 H 0 0 0
+ -0.1608 2.6166 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112-24-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 27 1 V2000
+ 0.6456 -0.4103 0.0000 C 0 0 0
+ -0.6456 0.4103 0.0000 C 0 0 0
+ 1.8018 0.4960 0.0000 N 0 0 0
+ -1.8018 -0.4960 0.0000 N 0 0 0
+ 3.0020 -0.3510 0.0000 C 0 0 0
+ -3.0020 0.3510 0.0000 C 0 0 0
+ 4.2504 0.5336 0.0000 C 0 0 0
+ -4.2504 -0.5336 0.0000 C 0 0 0
+ 5.4507 -0.3133 0.0000 N 0 0 0
+ -5.4507 0.3133 0.0000 N 0 0 0
+ -0.0467 -1.2674 0.0000 H 0 0 0
+ 1.4190 -1.1951 0.0000 H 0 0 0
+ 0.0467 1.2674 0.0000 H 0 0 0
+ -1.4190 1.1951 0.0000 H 0 0 0
+ 1.7741 1.5975 0.0000 H 0 0 0
+ -1.7741 -1.5975 0.0000 H 0 0 0
+ 2.2690 -1.1736 0.0000 H 0 0 0
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+ -2.2690 1.1736 0.0000 H 0 0 0
+ -3.7365 1.1722 0.0000 H 0 0 0
+ 4.9833 1.3563 0.0000 H 0 0 0
+ 3.5158 1.3548 0.0000 H 0 0 0
+ -4.9833 -1.3563 0.0000 H 0 0 0
+ -3.5158 -1.3548 0.0000 H 0 0 0
+ 5.3507 -1.4106 0.0000 H 0 0 0
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+ -5.3507 1.4106 0.0000 H 0 0 0
+ -6.4509 -0.1488 0.0000 H 0 0 0
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+ 8 23 1 0
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+ 9 25 1 0
+ 9 26 1 0
+ 10 27 1 0
+ 10 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2849-98-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ 1.8090 -0.3825 -0.0013 C 0 0 0
+ 0.6256 0.2631 -0.0003 O 0 0 0
+ 3.0635 0.3828 -0.0004 C 0 0 0
+ 1.8383 -1.5975 0.0022 O 0 0 0
+ -0.6139 -0.4931 -0.0011 C 0 0 0
+ 3.0270 1.8894 0.0015 C 0 0 0
+ 4.2317 -0.2546 -0.0014 C 0 0 0
+ -1.8005 0.4728 0.0002 C 0 0 0
+ -3.1067 -0.3240 -0.0006 C 0 0 0
+ -4.2933 0.6418 0.0007 C 0 0 0
+ -5.5994 -0.1550 -0.0001 C 0 0 0
+ -1.4119 -1.2736 0.0000 H 0 0 0
+ 0.0714 -1.3742 0.0000 H 0 0 0
+ 4.1429 1.9164 0.0000 H 0 0 0
+ 3.0000 3.0053 0.0000 H 0 0 0
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+ 4.2586 -1.3705 0.0000 H 0 0 0
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+ -1.0025 1.2533 0.0000 H 0 0 0
+ -2.4858 1.3539 0.0000 H 0 0 0
+ -3.9047 -1.1045 0.0000 H 0 0 0
+ -2.4214 -1.2051 0.0000 H 0 0 0
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+ 9 21 1 0
+ 9 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+ 11 25 1 0
+ 11 26 1 0
+ 11 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16423-19-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ 0.0393 0.5275 0.0814 C 0 0 1
+ -0.3422 -0.9453 -0.0808 C 0 0 1
+ 1.4082 0.7729 -0.5563 C 0 0 2
+ -1.0086 1.4045 -0.6070 C 0 0 0
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+ -0.4026 -1.2957 -1.5689 C 0 0 0
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+ 13 34 1 0
+ 13 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97-90-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 27 1 V2000
+ 2.6930 -0.2673 -0.1628 C 0 0 0
+ 1.4108 -0.4809 0.1942 O 0 0 0
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+ 13 24 1 0
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+ 14 27 1 0
+ 14 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50438-75-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 27 1 V2000
+ -1.6038 0.0001 0.0295 C 0 0 0
+ -0.9156 -1.2021 0.1358 C 0 0 0
+ -0.9158 1.2021 0.1333 C 0 0 0
+ -2.9837 -0.0002 -0.1869 N 0 0 0
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+ -3.7069 -1.2690 -0.3021 C 0 0 0
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+ 11 26 1 0
+ 12 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+126983-60-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ 0.6345 -0.2313 -0.0015 C 0 0 0
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+ 0.9432 -2.5462 0.0064 O 0 0 0
+ -2.9128 0.5212 0.0002 C 0 0 0
+ -0.8051 2.1074 0.0021 C 0 0 0
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+ 3.5294 -0.1276 -0.0019 C 0 0 0
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+ -4.1092 1.2304 0.0010 C 0 0 0
+ -4.1943 -1.5093 -0.0025 C 0 0 0
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+ -5.2612 0.5903 0.0000 N 0 0 0
+ -5.3310 -0.7299 -0.0016 C 0 0 0
+ 5.3720 -1.3914 -0.0041 C 0 0 0
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+ -4.0946 2.2735 0.0000 H 0 0 0
+ -4.2660 -2.5500 0.0000 H 0 0 0
+ -6.2664 -1.1916 0.0000 H 0 0 0
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+ 21 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+89-98-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 0.4274 0.5159 0.0020 C 0 0 0
+ -0.4399 -0.5829 0.0001 C 0 0 0
+ 1.8106 0.3054 0.0021 C 0 0 0
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+ 7 13 1 0
+ 9 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+82-62-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.1578 -0.9136 -0.0025 C 0 0 0
+ -1.2229 -0.7878 -0.0018 C 0 0 0
+ 0.9542 0.2170 -0.0014 C 0 0 0
+ 0.7791 -2.2571 0.0016 N 0 3 0
+ -1.8034 0.4734 0.0001 C 0 0 0
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+ -1.0043 1.6012 0.0012 C 0 0 0
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+ -2.6066 -2.7461 0.0000 H 0 0 0
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+ 6 14 1 0
+ 11 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97606-15-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 23 1 V2000
+ 0.7613 -2.0826 -0.3388 C 0 0 0
+ -0.7613 -2.0826 -0.3387 C 0 0 0
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+ 0.7591 0.4190 -0.0391 C 0 0 0
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+ -1.4647 1.6043 0.1033 C 0 0 0
+ -3.1589 1.0690 0.0390 S 0 0 0
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+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91-53-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -0.6003 0.7999 0.3483 C 0 0 0
+ -0.3745 -0.5691 0.1345 C 0 0 0
+ 0.4644 1.6801 0.3915 C 0 0 0
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+ -1.5337 -1.4829 0.1050 C 0 0 0
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+ -2.9855 0.4929 -0.1804 C 0 0 0
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+ -2.7570 -0.9881 -0.0350 C 0 0 0
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+ -2.9837 0.8617 -1.6653 C 0 0 0
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+ 16 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+117-81-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 66 66 1 V2000
+ 0.7448 -2.2612 -0.1230 C 0 0 0
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+ 28 66 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1928-43-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 43 1 V2000
+ 2.4131 -0.2786 0.0042 C 0 0 0
+ 3.6000 -0.9991 0.0010 C 0 0 0
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+ 21 42 1 0
+ 21 43 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+129927-33-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 68 67 1 V2000
+ -1.8184 2.4716 -0.5785 C 0 0 0
+ -3.0870 3.0980 -0.0595 C 0 0 0
+ -0.8826 2.1688 0.5935 C 0 0 0
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+ 30 68 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4513-36-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ -0.2616 -0.2836 0.0000 O 0 0 0
+ -1.5417 0.1388 0.0000 C 0 0 0
+ 0.8219 0.6831 0.0000 C 0 0 0
+ -2.6382 -0.8395 0.0000 C 0 0 0
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+ 10 23 1 0
+ 10 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+507-55-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.1350 -0.3824 0.0396 C 0 0 0
+ -1.1654 0.3824 -0.2151 C 0 0 0
+ 1.3247 0.4749 -0.3970 C 0 0 0
+ 0.2455 -0.6734 1.4035 F 0 0 0
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+ -1.1562 1.5746 0.5169 F 0 0 0
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+ 0.5304 0.8855 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5042-54-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ 0.9818 -0.3097 0.0048 C 0 0 0
+ 1.8433 -1.4220 0.0031 C 0 0 0
+ 1.5180 0.9831 0.0028 C 0 0 0
+ -0.3674 -0.4901 0.0027 N 0 0 0
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+ -2.5101 0.3505 0.0022 C 0 0 0
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+ -3.3659 1.4548 0.0040 C 0 0 0
+ -3.0459 -0.9403 -0.0074 C 0 0 0
+ -4.7321 1.2642 0.0019 C 0 0 0
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+ 16 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+396-01-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -1.6741 0.8713 0.0353 C 0 0 0
+ -1.2399 -0.4761 -0.0277 C 0 0 0
+ -0.7730 1.8573 0.0847 N 0 0 0
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+ 17 28 1 0
+ 18 29 1 0
+ 19 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+120-61-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -1.3870 0.1721 -0.0006 C 0 0 0
+ -2.8664 0.1721 -0.0006 C 0 0 0
+ -0.6889 1.3812 0.0004 C 0 0 0
+ -0.6892 -1.0367 0.0043 C 0 0 0
+ -3.5399 -0.9943 -0.0016 O 0 0 0
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+ 9 20 1 0
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+ 14 22 1 0
+ 14 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+952-23-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ -2.4952 1.1214 -0.4350 C 0 0 0
+ -3.1262 0.0016 0.2711 C 0 0 0
+ -1.1754 1.0033 -0.8758 C 0 0 0
+ -3.2334 2.3036 -0.6517 C 0 0 0
+ -2.4552 -1.1247 0.4959 N 0 0 0
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+ -0.5048 -0.1953 -0.6204 C 0 0 0
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+ -0.6352 1.8370 0.0000 H 0 0 0
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+ 16 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3807-77-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ 0.9650 0.1339 0.0142 C 0 0 0
+ -0.3632 0.5480 0.0303 C 0 0 0
+ 1.8942 1.1670 0.0770 C 0 0 0
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+ -3.1440 0.8983 -0.7236 O 0 5 0
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+ 7 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+612-59-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -3.2243 0.3631 -0.0005 Cl 0 0 0
+ -1.5329 -0.0277 -0.0013 C 0 0 0
+ -0.5997 0.9709 0.0004 C 0 0 0
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+ 9 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13675-34-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 36 1 V2000
+ -3.6840 -0.2556 0.0000 O 0 0 0
+ -4.9083 0.3085 0.0000 C 0 0 0
+ -2.4984 0.5827 0.0000 C 0 0 0
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+ 17 37 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+71628-96-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 70 75 1 V2000
+ -0.9770 -0.0185 -0.4594 C 0 0 0
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+ 39 70 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4629-58-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ -0.5355 0.5740 -0.0017 C 0 0 0
+ -1.3518 -0.4925 -0.0018 C 0 0 0
+ 0.9258 0.3835 -0.0017 C 0 0 0
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+ 16 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+142438-73-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 33 1 V2000
+ 0.6880 0.2063 0.1457 C 0 0 0
+ -0.4662 -0.7395 -0.1923 C 0 0 0
+ 0.0030 -0.5522 1.1444 O 0 0 0
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+ -1.8116 -0.1162 -0.5696 C 0 0 0
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+ 16 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+500-38-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 45 1 V2000
+ 0.7371 -1.7357 0.3469 C 0 0 0
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+ 22 44 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97-24-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 1.0725 1.0682 -0.2141 C 0 0 0
+ -0.2851 2.0348 0.3580 S 0 0 0
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+ -2.2458 -1.4668 0.0745 C 0 0 0
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+ 16 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5634-39-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.7932 1.4257 0.5698 C 0 0 0
+ 1.6181 0.2805 0.8216 O 0 0 0
+ 0.8167 1.7127 -0.8386 O 0 0 0
+ -0.6425 1.1258 1.0053 C 0 0 0
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+ -1.5228 2.3480 0.7366 C 0 0 0
+ -1.3962 -0.5647 -0.1120 I 0 0 0
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+ 9 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+93-68-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 27 1 V2000
+ -1.3210 0.1827 0.3757 C 0 0 0
+ -2.3296 0.9444 -0.1991 C 0 0 0
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+ -0.0784 1.7796 0.0000 H 0 0 0
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+ 9 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+ 13 25 1 0
+ 13 26 1 0
+ 13 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+109-99-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -1.1100 0.7725 0.0737 C 0 0 0
+ -1.1099 -0.7726 0.0737 C 0 0 0
+ 0.3604 1.1479 -0.2153 C 0 0 0
+ 0.3604 -1.1479 -0.2153 C 0 0 0
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+ -1.2986 -1.8949 0.0000 H 0 0 0
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+ 1 6 1 0
+ 1 7 1 0
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+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+88133-11-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 40 1 V2000
+ 0.4921 0.2579 -0.4116 C 0 0 0
+ 0.3925 -1.0616 -0.0087 C 0 0 0
+ 1.7503 0.8824 -0.3534 C 0 0 0
+ -0.7183 1.0065 -0.9072 C 0 0 0
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+ -1.3056 1.8392 0.2341 C 0 0 0
+ -1.3379 -2.3752 -1.2312 C 0 0 0
+ -1.7322 -1.7881 1.0747 C 0 0 0
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+ 21 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+103942-97-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 42 1 V2000
+ -1.1362 0.5906 0.0034 C 0 0 0
+ -2.1637 1.6356 -0.0611 C 0 0 0
+ 0.2709 1.0013 0.0236 C 0 0 0
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+ 22 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+60-23-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 1.1414 0.5039 0.0000 C 0 0 0
+ 0.1121 -0.6281 0.0000 C 0 0 0
+ 2.4955 -0.0656 0.0000 N 0 0 0
+ -1.5601 0.0752 0.0000 S 0 0 0
+ 1.7030 1.5046 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 2 4 1 0
+ 1 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+119169-78-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 66 69 1 V2000
+ 0.9220 -1.6108 -0.6457 C 0 0 1
+ -0.3824 -1.2802 0.0579 C 0 0 1
+ 1.8647 -0.3910 -0.4707 C 0 0 1
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+ 28 66 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+92-88-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 0.7418 -0.0002 -0.0018 C 0 0 0
+ -0.7418 0.0000 -0.0016 C 0 0 0
+ 1.4401 1.1340 -0.4116 C 0 0 0
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+ 4.8708 -0.0005 -0.0014 O 0 0 0
+ -4.8708 0.0008 -0.0016 O 0 0 0
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+ 13 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5742-19-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 36 1 V2000
+ -5.1331 -0.2241 0.0524 C 0 0 0
+ -6.0627 0.7408 -0.3101 C 0 0 0
+ -3.8889 0.1594 0.5305 C 0 0 0
+ -5.4438 -1.5432 -0.0556 O 0 0 0
+ -5.7464 2.0816 -0.1940 C 0 0 0
+ -7.6212 0.2644 -0.9084 Cl 0 0 0
+ -3.5769 1.5003 0.6450 C 0 0 0
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+ -4.5046 2.4612 0.2832 C 0 0 0
+ -4.5794 -3.7524 0.2920 C 0 0 0
+ -4.1093 4.1454 0.4278 Cl 0 0 0
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+ -5.6498 -4.1393 -0.1135 O 0 0 0
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+ 20 37 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106-38-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -2.7659 -0.0001 0.0017 C 0 0 0
+ -2.0750 -1.1972 0.0013 C 0 0 0
+ -2.0748 1.1974 0.0014 C 0 0 0
+ -4.2729 -0.0001 -0.0037 C 0 0 0
+ -0.6926 -1.1977 0.0005 C 0 0 0
+ -0.6928 1.1979 0.0006 C 0 0 0
+ -0.0009 -0.0001 0.0002 C 0 0 0
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+ -2.5938 -2.0952 0.0000 H 0 0 0
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+ -4.2729 1.0370 0.0000 H 0 0 0
+ -5.3100 -0.0001 0.0000 H 0 0 0
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+ -0.1743 -2.0960 0.0000 H 0 0 0
+ -0.1745 2.0962 0.0000 H 0 0 0
+ 1 2 2 0
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+ 3 10 1 0
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+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4985-70-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -2.7290 -1.8800 0.0004 Cl 0 0 0
+ -2.1746 -0.2349 0.0014 C 0 0 0
+ -0.7912 0.0493 0.0007 C 0 0 0
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+ 3.8084 -1.3280 -0.0013 C 0 0 0
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+ -0.1538 -1.9747 0.0000 H 0 0 0
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+ 2 1 1 0
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+ 6 17 1 0
+ 7 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+482-27-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -0.0371 -2.6327 0.4172 O 0 0 0
+ -0.1479 -3.2473 -0.8681 C 0 0 0
+ 0.2282 -1.3148 0.2016 C 0 0 0
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+ 11 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 16 25 1 0
+ 18 26 1 0
+ 18 27 1 0
+ 18 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+86-73-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ 0.7419 -0.4129 -0.0014 C 0 0 0
+ -0.7420 -0.4131 -0.0008 C 0 0 0
+ 1.2055 0.8996 -0.0006 C 0 0 0
+ 1.6608 -1.4641 0.0027 C 0 0 0
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+ 7 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+17924-92-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 46 1 V2000
+ 1.5122 1.0214 0.0699 C 0 0 0
+ 1.5240 -0.3858 -0.0489 C 0 0 0
+ 2.7116 1.7218 0.0744 C 0 0 0
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+ -0.7890 -0.4978 0.0622 O 0 0 0
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+ -1.0740 -3.1349 -0.1495 C 0 0 2
+ -2.2359 2.8542 -0.3101 C 0 0 0
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+ -2.8453 1.8532 0.6727 C 0 0 0
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+ 22 44 1 0
+ 22 45 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95-64-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.7651 0.7740 0.0019 C 0 0 0
+ -1.1695 -0.5482 0.0007 C 0 0 0
+ 0.5804 1.0863 0.0015 C 0 0 0
+ -1.7935 1.8756 -0.0029 C 0 0 0
+ -0.2290 -1.5623 -0.0011 C 0 0 0
+ -2.6384 -0.8851 0.0011 C 0 0 0
+ 1.5275 0.0704 0.0001 C 0 0 0
+ 1.1177 -1.2571 -0.0015 C 0 0 0
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+ 0.8844 2.0826 0.0000 H 0 0 0
+ -1.0321 2.5864 0.0000 H 0 0 0
+ -2.5043 2.6370 0.0000 H 0 0 0
+ -2.5549 1.1648 0.0000 H 0 0 0
+ -0.5369 -2.5574 0.0000 H 0 0 0
+ -2.8713 0.1302 0.0000 H 0 0 0
+ -3.6537 -1.1180 0.0000 H 0 0 0
+ -2.4055 -1.9004 0.0000 H 0 0 0
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+ 8 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6382-01-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 20 1 V2000
+ -4.2319 -0.8716 -0.6228 C 0 0 1
+ -5.1488 0.0965 0.1274 C 0 0 0
+ -3.0794 -1.2626 0.2659 C 0 0 0
+ -4.9901 -2.0724 -0.9984 N 0 0 0
+ -6.3189 0.4936 -0.7749 C 0 0 0
+ -1.9492 -0.5386 0.2569 O 0 0 0
+ -3.1728 -2.2279 0.9866 O 0 0 0
+ -7.2220 1.4471 -0.0359 C 0 0 0
+ -6.9537 1.7796 1.1105 O 0 0 0
+ -8.2236 1.8888 -0.5824 O 0 0 0
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+ 15.3411 0.4263 -0.0832 K 0 3 0
+ -3.7319 -0.0913 0.0000 H 0 0 0
+ -4.2939 0.4543 0.0000 H 0 0 0
+ -5.1809 1.0227 0.0000 H 0 0 0
+ -5.9161 -2.0357 0.0000 H 0 0 0
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+ -7.1738 0.1357 0.0000 H 0 0 0
+ -6.2868 -0.4326 0.0000 H 0 0 0
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+ 4 16 1 0
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+ 5 18 1 0
+ 5 19 1 0
+ 6 20 1 0
+ 11 21 1 0
+ 11 22 1 0
+ 10 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+21655-84-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ -2.0892 -0.9453 -0.2087 C 0 0 0
+ -3.1581 0.0597 -0.3142 C 0 0 0
+ -1.0145 -0.3202 0.4480 C 0 0 0
+ -1.9552 -2.2777 -0.5961 C 0 0 0
+ -2.6640 1.2291 0.2849 C 0 0 0
+ -4.4430 0.0437 -0.8536 C 0 0 0
+ -1.3797 0.9812 0.7347 N 0 0 0
+ 0.1401 -1.0579 0.6795 C 0 0 0
+ -0.7712 -2.9309 -0.3255 C 0 0 0
+ -3.4693 2.3634 0.3325 C 0 0 0
+ -5.2244 1.1768 -0.7969 C 0 0 0
+ 0.2211 -2.3140 0.2911 N 0 0 0
+ 1.3091 -0.4158 1.3812 C 0 0 0
+ -4.7377 2.3325 -0.2047 C 0 0 0
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+ -2.7820 -2.8235 0.0000 H 0 0 0
+ -4.8981 -0.8362 0.0000 H 0 0 0
+ -0.7088 1.7101 0.0000 H 0 0 0
+ -0.7454 -3.9212 0.0000 H 0 0 0
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+ 13 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+67587-52-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.8702 -0.2568 -0.2291 N 0 0 0
+ -0.3578 -1.0490 -0.4144 C 0 0 0
+ 0.7750 1.1996 -0.4283 C 0 0 0
+ 1.9849 -0.8163 0.1002 N 0 0 0
+ -1.4941 -0.3526 0.3423 C 0 0 0
+ -0.4572 1.7057 0.3296 C 0 0 0
+ 2.9863 -0.1387 0.2474 O 0 0 0
+ -1.6142 0.9955 -0.1099 O 0 0 0
+ -2.7205 -1.0461 0.1035 O 0 0 0
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+ -0.6313 0.1822 0.0000 H 0 0 0
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+ -1.1570 2.4410 0.0000 H 0 0 0
+ -3.6041 -1.5458 0.0000 H 0 0 0
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+ 2 10 1 0
+ 2 11 1 0
+ 3 12 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+610-14-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.0295 0.6424 -0.2280 C 0 0 0
+ -1.1289 -0.0897 0.0473 C 0 0 0
+ -0.0384 2.0357 -0.3222 C 0 0 0
+ 1.3166 -0.0502 -0.4121 C 0 0 0
+ -2.3293 0.5663 0.2240 C 0 0 0
+ -1.0678 -1.5651 0.1485 N 0 3 0
+ -1.2456 2.6772 -0.1430 C 0 0 0
+ 1.4235 -0.9184 -1.2526 O 0 0 0
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+ -2.3885 1.9455 0.1293 C 0 0 0
+ -2.0941 -2.2107 0.2646 O 0 0 0
+ 0.0089 -2.1337 0.1156 O 0 5 0
+ 0.8286 2.5860 0.0000 H 0 0 0
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+ -1.2872 3.7032 0.0000 H 0 0 0
+ -3.2997 2.4190 0.0000 H 0 0 0
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+ 5 10 2 0
+ 6 11 2 0
+ 6 12 1 0
+ 7 10 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 7 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17341-40-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 31 1 V2000
+ 1.1455 -1.1380 0.0989 N 0 3 0
+ -0.1010 -0.8104 0.5515 N 0 0 0
+ 1.7611 0.0362 -0.5337 C 0 0 0
+ 1.9763 -1.5780 1.2277 C 0 0 0
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+ -1.0158 -0.3055 -0.2997 C 0 0 0
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+ -2.3405 0.0965 0.1978 C 0 0 0
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+ -2.6747 -0.0563 1.6593 C 0 0 0
+ -3.2432 0.5947 -0.6422 C 0 0 0
+ -0.4281 -1.6279 0.0000 H 0 0 0
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+ 3.0901 3.0313 0.0000 H 0 0 0
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+ -3.0408 0.7445 0.0000 H 0 0 0
+ -3.4755 -0.4224 0.0000 H 0 0 0
+ -2.3086 -0.8571 0.0000 H 0 0 0
+ -3.2602 1.4751 0.0000 H 0 0 0
+ -3.9971 0.1398 0.0000 H 0 0 0
+ -0.6480 2.0219 0.0000 H 0 0 0
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+ 13 30 1 0
+ 13 31 1 0
+ 11 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+105-58-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.0000 -0.2167 -0.0012 C 0 0 0
+ -1.1651 0.4559 0.0002 O 0 0 0
+ 1.1651 0.4559 0.0002 O 0 0 0
+ 0.0000 -1.4310 0.0013 O 0 0 0
+ -2.4225 -0.2701 -0.0013 C 0 0 0
+ 2.4225 -0.2701 -0.0014 C 0 0 0
+ -3.5854 0.7242 0.0009 C 0 0 0
+ 3.5854 0.7242 0.0007 C 0 0 0
+ -3.2192 -1.0125 0.0000 H 0 0 0
+ -1.7749 -1.1456 0.0000 H 0 0 0
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+ -2.8777 1.5519 0.0000 H 0 0 0
+ -4.4131 1.4319 0.0000 H 0 0 0
+ -4.2931 -0.1035 0.0000 H 0 0 0
+ 4.2931 -0.1035 0.0000 H 0 0 0
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+ 7 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100757-60-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ 0.6385 -0.6344 0.0587 C 0 0 0
+ -0.7452 -0.8587 0.1698 C 0 0 0
+ 1.1475 0.6702 0.1864 C 0 0 0
+ 1.5397 -1.7620 -0.1830 C 0 0 0
+ -1.6094 0.2343 0.4087 C 0 0 0
+ -1.2640 -2.1669 0.0436 C 0 0 0
+ 2.5906 0.8685 0.0656 C 0 0 0
+ 0.2675 1.7424 0.4249 C 0 0 0
+ 2.9024 -1.5408 -0.2928 C 0 0 0
+ 0.9713 -3.1051 -0.3038 C 0 0 0
+ -2.9856 -0.0011 0.5175 C 0 0 0
+ -1.0688 1.5338 0.5314 C 0 0 0
+ -0.3628 -3.2900 -0.2022 C 0 0 0
+ -2.6421 -2.3592 0.1585 C 0 0 0
+ 3.4332 -0.2459 -0.1745 C 0 0 0
+ 3.1513 2.1462 0.1837 C 0 0 0
+ -3.4790 -1.2826 0.3924 C 0 0 0
+ -3.9280 1.1470 0.7720 C 0 0 0
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+ 20 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16069-36-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 62 64 1 V2000
+ 3.7837 -0.6328 -0.5951 C 0 0 0
+ 3.5893 0.4267 0.4724 C 0 0 0
+ 5.0046 -0.4028 -1.4162 C 0 0 0
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+ 26 61 1 0
+ 26 62 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+140-08-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 24 1 V2000
+ -0.0125 -0.2919 -0.0773 P 0 0 0
+ -1.1641 -1.0960 0.7096 O 0 0 0
+ -0.1480 1.0474 0.8059 O 0 0 0
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+ -3.4485 -1.8682 0.5493 C 0 0 0
+ -0.0587 3.4601 0.6999 C 0 0 0
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+ -4.8955 -1.8917 -0.5261 Cl 0 0 0
+ 0.2005 4.8504 -0.4185 Cl 0 0 0
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+ -1.9938 -0.1506 0.0000 H 0 0 0
+ -3.1177 -0.4990 0.0000 H 0 0 0
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+ 0.9376 2.6545 0.0000 H 0 0 0
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+ 8 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 10 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6066-82-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ 0.0000 -1.9270 0.0020 O 0 0 0
+ 0.0000 -0.5110 0.0025 N 0 0 0
+ 1.1258 0.2135 0.0001 C 0 0 0
+ -1.1258 0.2135 -0.0002 C 0 0 0
+ 2.2510 -0.2375 -0.0032 O 0 0 0
+ 0.7711 1.6845 0.0015 C 0 0 0
+ -2.2510 -0.2375 -0.0030 O 0 0 0
+ -0.7711 1.6845 0.0013 C 0 0 0
+ 0.0000 -2.9600 0.0000 H 0 0 0
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+ 7 4 2 0
+ 8 4 1 0
+ 6 8 1 0
+ 1 9 1 0
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+ 6 11 1 0
+ 8 12 1 0
+ 8 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+10605-21-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -1.8862 0.7912 -0.0024 C 0 0 0
+ -1.4930 -0.5573 -0.0015 C 0 0 0
+ -0.7172 1.5327 -0.0022 N 0 0 0
+ -3.2337 1.1194 0.0018 C 0 0 0
+ -0.1345 -0.5773 -0.0008 N 0 0 0
+ -2.4681 -1.5581 -0.0015 C 0 0 0
+ 0.3230 0.6488 -0.0012 C 0 0 0
+ -4.1839 0.1195 0.0068 C 0 0 0
+ -3.8010 -1.2138 -0.0023 C 0 0 0
+ 1.6627 0.9975 -0.0007 N 0 0 0
+ 2.6089 0.0377 0.0003 C 0 0 0
+ 3.9118 0.3768 0.0008 O 0 0 0
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+ 4.9311 -0.6573 0.0019 C 0 0 0
+ -0.6453 2.5647 0.0000 H 0 0 0
+ -3.5255 2.1119 0.0000 H 0 0 0
+ -2.1894 -2.5544 0.0000 H 0 0 0
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+ 14 21 1 0
+ 14 22 1 0
+ 14 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+68743-68-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 34 1 V2000
+ 3.7370 0.1417 0.2150 C 0 0 0
+ 2.3029 0.1176 0.5442 C 0 0 0
+ 4.6707 0.6531 1.1288 C 0 0 0
+ 4.1937 -0.3498 -1.0115 C 0 0 0
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+ -1.1060 -0.9045 -0.8687 C 0 0 0
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+ -3.2033 0.2852 -0.5176 C 0 0 0
+ -2.9319 -1.7959 0.3849 N 0 0 0
+ -4.4440 0.3652 -0.0032 O 0 0 0
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+ -4.0550 -1.7235 0.8506 O 0 0 0
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+ 18 31 1 0
+ 19 32 1 0
+ 19 33 1 0
+ 19 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+505-29-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 0.6516 1.3912 -0.3959 C 0 0 0
+ -0.6516 1.3912 0.3959 C 0 0 0
+ 1.6927 0.0000 0.1142 S 0 0 0
+ -1.6927 0.0000 -0.1142 S 0 0 0
+ 0.6516 -1.3912 -0.3959 C 0 0 0
+ -0.6516 -1.3912 0.3959 C 0 0 0
+ 1.8371 1.9325 0.0000 H 0 0 0
+ 0.3746 2.6646 0.0000 H 0 0 0
+ -0.3746 2.6646 0.0000 H 0 0 0
+ -1.8371 1.9325 0.0000 H 0 0 0
+ 0.3746 -2.6646 0.0000 H 0 0 0
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+ -1.8371 -1.9325 0.0000 H 0 0 0
+ -0.3746 -2.6646 0.0000 H 0 0 0
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+ 1 7 1 0
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+ 2 9 1 0
+ 2 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+135-68-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 1.3477 -0.0002 -0.0013 C 0 0 0
+ -0.1358 0.0000 -0.0011 C 0 0 0
+ 2.0458 1.1352 -0.4104 C 0 0 0
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+ -2.2148 1.1266 0.4133 C 0 0 0
+ 4.1183 -0.0004 -0.0017 C 0 0 0
+ -2.9047 0.0003 -0.0009 C 0 0 0
+ 5.5141 -0.0007 -0.0023 N 0 0 0
+ -4.6407 0.0006 -0.0013 Cl 0 0 0
+ 1.5587 2.0081 0.0000 H 0 0 0
+ 1.5586 -2.0065 0.0000 H 0 0 0
+ -0.3497 -2.0074 0.0000 H 0 0 0
+ -0.3493 2.0053 0.0000 H 0 0 0
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+ 3.9131 -2.0034 0.0000 H 0 0 0
+ -2.7055 -1.9995 0.0000 H 0 0 0
+ -2.7048 1.9979 0.0000 H 0 0 0
+ 6.0137 -0.8665 0.0000 H 0 0 0
+ 6.0141 0.8649 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
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+ 5 17 1 0
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+ 7 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+484-23-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 0.7090 -0.6529 0.0021 C 0 0 0
+ -0.7091 -0.6529 0.0018 C 0 0 0
+ 1.3661 0.5994 0.0007 C 0 0 0
+ 1.3994 -1.8693 -0.0022 C 0 0 0
+ -1.3662 0.5993 0.0003 C 0 0 0
+ -1.3993 -1.8694 0.0027 C 0 0 0
+ 0.6404 1.7006 -0.0006 N 0 0 0
+ 2.7540 0.6684 0.0013 N 0 0 0
+ 0.6963 -3.0382 -0.0065 C 0 0 0
+ -0.6404 1.7006 -0.0008 N 0 0 0
+ -2.7540 0.6684 -0.0004 N 0 0 0
+ -0.6962 -3.0383 0.0036 C 0 0 0
+ 3.3773 1.8839 0.0001 N 0 0 0
+ -3.3773 1.8839 -0.0018 N 0 0 0
+ 2.4415 -1.8825 0.0000 H 0 0 0
+ -2.4414 -1.8827 0.0000 H 0 0 0
+ 3.3193 -0.2071 0.0000 H 0 0 0
+ 1.2093 -3.9453 0.0000 H 0 0 0
+ -3.3193 -0.2071 0.0000 H 0 0 0
+ -1.2091 -3.9455 0.0000 H 0 0 0
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+ -2.8120 2.7594 0.0000 H 0 0 0
+ -4.4181 1.9357 0.0000 H 0 0 0
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+ 8 17 1 0
+ 9 18 1 0
+ 11 19 1 0
+ 12 20 1 0
+ 13 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+114460-39-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ -0.1477 -0.7905 0.0192 C 0 0 0
+ -1.3248 -0.0328 0.0535 C 0 0 0
+ 1.1967 -0.2128 -0.0182 C 0 0 0
+ -0.2459 -2.2033 -0.0095 C 0 0 0
+ -2.5426 -0.6677 -0.2448 C 0 0 0
+ -1.6755 1.2521 0.3984 N 0 0 0
+ 2.3125 -1.0581 0.1938 C 0 0 0
+ 1.4215 1.1351 -0.3001 C 0 0 0
+ -1.4817 -2.8149 -0.2848 C 0 0 0
+ 0.8953 -2.9968 0.2428 C 0 0 0
+ -2.5986 -2.0591 -0.4257 C 0 0 0
+ -3.4926 0.2993 -0.3249 N 0 0 0
+ -2.9771 1.4353 0.0332 C 0 0 0
+ -0.8677 2.2634 1.0854 C 0 0 0
+ 2.1218 -2.4491 0.3571 C 0 0 0
+ 3.6038 -0.5113 0.2235 C 0 0 0
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+ -3.7062 2.7526 0.0701 C 0 0 0
+ 3.7916 0.8145 -0.0241 C 0 0 0
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+ 0.6200 1.7821 0.0000 H 0 0 0
+ -1.5514 -3.8426 0.0000 H 0 0 0
+ 0.7988 -4.0223 0.0000 H 0 0 0
+ -3.5179 -2.5236 0.0000 H 0 0 0
+ -0.0629 1.6206 0.0000 H 0 0 0
+ -0.2249 3.0682 0.0000 H 0 0 0
+ -1.6725 2.9062 0.0000 H 0 0 0
+ 2.9458 -3.0671 0.0000 H 0 0 0
+ 4.4204 -1.1391 0.0000 H 0 0 0
+ -2.8050 3.2514 0.0000 H 0 0 0
+ -4.2050 3.6538 0.0000 H 0 0 0
+ -4.6074 2.2538 0.0000 H 0 0 0
+ 4.7444 1.2058 0.0000 H 0 0 0
+ 3.0682 3.9766 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 2 0
+ 2 5 2 0
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+ 16 29 1 0
+ 18 30 1 0
+ 18 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+104-78-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ 1.0228 -0.0745 0.0701 N 0 0 0
+ -0.2226 -0.7397 -0.3354 C 0 0 0
+ 2.1264 -0.8759 -0.4756 C 0 0 0
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+ -2.7166 -0.6459 -0.2196 C 0 0 0
+ -3.8658 0.1094 0.2970 N 0 0 0
+ -0.9210 -1.4929 0.0000 H 0 0 0
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+ -3.4150 -1.3991 0.0000 H 0 0 0
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+ 6 20 1 0
+ 7 21 1 0
+ 7 22 1 0
+ 7 23 1 0
+ 8 24 1 0
+ 8 25 1 0
+ 9 26 1 0
+ 9 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+39720-27-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -1.1362 0.0198 -0.4135 C 0 0 0
+ -0.4957 -1.1780 -0.1298 C 0 0 0
+ -0.4650 1.2209 -0.2382 C 0 0 0
+ -2.4172 0.0158 -0.8678 O 0 0 0
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+ -3.4384 -0.0098 0.0035 C 0 0 0
+ 1.4750 0.0273 0.5003 C 0 0 0
+ -4.8538 -0.1380 -0.4980 C 0 0 0
+ -3.2227 0.0699 1.1897 O 0 0 0
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+ -1.0059 -2.0341 0.0000 H 0 0 0
+ -0.9697 2.0802 0.0000 H 0 0 0
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+ 3 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6149-33-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 1.0243 -1.8989 0.0074 O 0 0 0
+ -0.1753 -1.2608 0.0050 C 0 0 0
+ 1.9827 -0.9342 0.0035 C 0 0 0
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+ -3.9250 0.7327 -0.0024 N 0 3 0
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+ -4.4604 1.0269 1.0513 O 0 0 0
+ -4.4650 1.0105 -1.0583 O 0 5 0
+ -1.0340 -1.4080 0.0000 H 0 0 0
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+ 2 1 1 0
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+ 6 20 1 0
+ 7 21 1 0
+ 8 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 11 25 1 0
+ 15 26 1 0
+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+123-92-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ 2.5904 -0.1032 -0.3234 C 0 0 0
+ 1.3315 0.7060 -0.0052 C 0 0 0
+ 3.8255 0.7798 -0.1346 C 0 0 0
+ 2.6749 -1.3063 0.6182 C 0 0 0
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+ -1.0983 0.5909 0.1081 O 0 0 0
+ -2.3077 0.0169 0.0101 C 0 0 0
+ -3.5477 0.8139 0.3236 C 0 0 0
+ -2.4022 -1.1388 -0.3294 O 0 0 0
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+ 4 16 1 0
+ 4 17 1 0
+ 4 18 1 0
+ 5 19 1 0
+ 5 20 1 0
+ 8 21 1 0
+ 8 22 1 0
+ 8 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+36712-34-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -0.6508 0.4797 -0.0078 C 0 0 0
+ -1.3767 -0.7097 0.0164 C 0 0 0
+ 0.8327 0.4468 -0.0089 C 0 0 0
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+ -3.4186 0.5410 -0.0055 C 0 0 0
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+ -4.8985 0.5737 -0.0043 N 0 3 0
+ 3.6005 0.3865 -0.0111 C 0 0 0
+ -5.4840 1.6416 -0.0244 O 0 0 0
+ -5.5307 -0.4671 0.0168 O 0 5 0
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+ -0.7888 2.5859 0.0000 H 0 0 0
+ -3.2962 -1.5562 0.0000 H 0 0 0
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+ 14 16 1 0
+ 4 22 1 0
+ 5 23 1 0
+ 7 24 1 0
+ 8 25 1 0
+ 9 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+54827-17-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 39 1 V2000
+ -3.5124 -0.0001 0.0012 C 0 0 0
+ -2.8187 -1.1327 -0.4098 C 0 0 0
+ -2.8181 1.1319 0.4113 C 0 0 0
+ -4.9086 0.0022 -0.0037 N 0 0 0
+ -1.4403 -1.1352 -0.4112 C 0 0 0
+ -3.5744 -2.3587 -0.8535 C 0 0 0
+ -1.4392 1.1338 0.4114 C 0 0 0
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+ 17 35 1 0
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+ 18 37 1 0
+ 18 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91-23-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.6860 -0.4911 -0.0015 C 0 0 0
+ -0.3081 0.4763 -0.0002 C 0 0 0
+ 2.0205 -0.1112 -0.0017 C 0 0 0
+ 0.3534 -1.8088 0.0030 O 0 0 0
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+ -2.6051 0.9243 0.0008 O 0 0 0
+ -2.0324 -1.1061 -0.0018 O 0 5 0
+ 2.7653 -0.8325 0.0000 H 0 0 0
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+ 7 9 1 0
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+ 5 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+218-19-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ 0.4315 0.5798 0.0021 C 0 0 0
+ -0.4009 -0.5550 0.0009 C 0 0 0
+ 1.8824 0.3824 0.0015 C 0 0 0
+ -0.1272 1.8699 -0.0020 C 0 0 0
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+ -3.7481 1.1569 0.0026 C 0 0 0
+ -3.9920 -1.2183 -0.0010 C 0 0 0
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+ -0.4768 -2.6826 0.0000 H 0 0 0
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+ -1.8529 3.0364 0.0000 H 0 0 0
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+ -4.1581 2.1264 0.0000 H 0 0 0
+ -4.6236 -2.0603 0.0000 H 0 0 0
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+ -5.6023 0.1655 0.0000 H 0 0 0
+ 1 2 2 0
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+ 9 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111-14-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ -0.0804 -0.1868 0.0000 C 0 0 0
+ -1.2807 0.7620 0.0000 C 0 0 0
+ 1.2142 0.6286 0.0000 C 0 0 0
+ -2.5559 -0.0411 0.0000 C 0 0 0
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+ -3.7433 0.5849 0.0000 O 0 0 0
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+ 4.9093 -0.4537 0.0000 C 0 0 0
+ -0.8892 -1.0008 0.0000 H 0 0 0
+ 0.6370 -1.0824 0.0000 H 0 0 0
+ -0.4719 1.5760 0.0000 H 0 0 0
+ -1.9980 1.6576 0.0000 H 0 0 0
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+ 0.4969 1.5242 0.0000 H 0 0 0
+ 1.6056 -1.1341 0.0000 H 0 0 0
+ 3.1317 -1.2158 0.0000 H 0 0 0
+ -4.7583 1.1200 0.0000 H 0 0 0
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+ 5 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+115664-50-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.3939 -0.9488 -0.0021 C 0 0 0
+ -1.4732 -0.0360 -0.0016 C 0 0 0
+ 0.9397 -0.4918 -0.0014 C 0 0 0
+ -0.6592 -2.3373 0.0027 C 0 0 0
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+ -2.7976 -0.5279 -0.0019 C 0 0 0
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+ 0.3950 3.2364 0.0013 C 0 0 0
+ -3.6188 1.7434 0.0003 C 0 0 0
+ -5.1461 -0.0740 -0.0014 O 0 0 0
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+ -2.1579 3.2634 0.0000 H 0 0 0
+ -4.0113 -2.2838 0.0000 H 0 0 0
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+ -0.3984 3.9183 0.0000 H 0 0 0
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+ -6.1314 -0.4255 0.0000 H 0 0 0
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+ 16 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 21 34 1 0
+ 24 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6449-35-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 78 83 1 V2000
+ 9.5761 -1.8079 1.0689 S 0 0 0
+ 10.4082 -1.2278 2.0641 O 0 0 0
+ 10.0100 -2.7009 0.0523 O 0 0 0
+ 8.4789 -2.5435 1.8248 O 0 0 0
+ 8.8212 -0.4558 0.2283 C 0 0 0
+ 9.6219 0.4897 -0.4407 C 0 0 0
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+ 9.0115 1.5760 -1.1164 C 0 0 0
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+ 6.8450 0.7390 -0.4420 C 0 0 0
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+ 9.8169 2.5157 -1.7813 C 0 0 0
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+ 5.4860 0.8414 -0.4335 N 0 0 0
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+ 51 78 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88-88-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.2410 1.1979 0.0030 C 0 0 0
+ -0.9329 0.0001 0.0019 C 0 0 0
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+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+68140-48-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 46 1 V2000
+ 0.3229 0.3092 0.4255 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+77-92-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 0.0000 0.4352 0.0080 C 0 0 0
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+ 12 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+51640-90-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 0.2697 -1.0950 0.0360 C 0 0 0
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+ 18 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-11-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 5 4 1 V2000
+ 0.0000 -1.1919 0.0000 C 0 0 0
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+ 1 4 1 0
+ 1 5 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+568-75-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 40 1 V2000
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+ 21 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2541-69-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ 0.4312 0.2141 0.0034 C 0 0 0
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+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4450-68-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ -2.8957 -0.1644 -0.0930 C 0 0 0
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+ 17 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5000-65-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.4564 0.1946 -0.0050 C 0 0 0
+ -1.5529 -0.8393 -0.0056 C 0 0 0
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+ 12 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+77121-90-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 71 75 1 V2000
+ 0.2847 -0.9327 0.1556 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+138580-48-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 51 1 V2000
+ -0.4369 0.3375 -0.0044 C 0 0 0
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+ 27 47 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6268-09-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
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+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96563-10-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.7419 -0.6389 0.0200 C 0 0 0
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+ 12 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2508-20-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -0.0879 -0.3906 -0.0007 C 0 0 0
+ -1.5682 -0.4184 -0.0005 C 0 0 0
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+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-37-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ -0.4464 -0.0135 -0.1235 N 0 0 0
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+ 8 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4825-86-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 48 1 V2000
+ -2.9964 -0.0186 -0.2083 C 0 0 0
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+ 18 39 1 0
+ 18 40 1 0
+ 21 41 1 0
+ 23 42 1 0
+ 24 43 1 0
+ 25 44 1 0
+ 26 45 1 0
+ 27 46 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1436-34-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -1.3532 0.0624 -0.5687 C 0 0 0
+ -2.6234 -0.6178 -0.0541 C 0 0 0
+ -2.2355 0.6932 0.3617 O 0 0 0
+ -0.1387 -0.4940 0.1770 C 0 0 0
+ 1.1315 0.1862 -0.3376 C 0 0 0
+ 2.3460 -0.3703 0.4081 C 0 0 0
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+ -0.8391 0.9496 0.0000 H 0 0 0
+ -3.6484 -0.5892 0.0000 H 0 0 0
+ -2.3878 -1.6157 0.0000 H 0 0 0
+ -0.7561 -1.3127 0.0000 H 0 0 0
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+ 0.4646 0.9651 0.0000 H 0 0 0
+ 1.7286 -1.1890 0.0000 H 0 0 0
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+ 4 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 7 18 1 0
+ 7 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+105579-74-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 44 1 V2000
+ -1.2520 0.6394 -0.0032 C 0 0 0
+ -1.2398 -0.7396 -0.0338 C 0 0 0
+ -0.0760 1.3982 0.1872 C 0 0 0
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+ -0.2147 2.7032 0.6445 C 0 0 0
+ -3.8698 0.7105 -0.1278 C 0 0 2
+ -2.6310 2.7571 0.4977 C 0 0 0
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+ 0.2091 -2.7052 0.6247 C 0 0 0
+ -3.7933 -0.8318 -0.1657 C 0 0 1
+ -2.3692 -2.6312 -0.6067 O 0 0 0
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+ -1.4664 3.3248 0.8667 C 0 0 0
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+ -4.0894 -0.0489 -1.3203 O 0 0 0
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+ 2 6 1 0
+ 3 7 1 0
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+ 4 10 1 0
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+ 19 33 1 0
+ 20 34 1 0
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+ 22 36 1 0
+ 24 37 1 0
+ 25 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96-99-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.6144 -0.4029 -0.0032 C 0 0 0
+ -0.7164 -0.7642 -0.0032 C 0 0 0
+ 0.9717 0.9353 -0.0009 C 0 0 0
+ 1.6633 -1.4473 0.0004 N 0 3 0
+ -1.7047 0.2224 -0.0007 C 0 0 0
+ -0.0042 1.9187 0.0016 C 0 0 0
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+ 1.3505 -2.6244 0.0033 O 0 0 0
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+ -1.3380 1.5702 0.0017 C 0 0 0
+ -3.1316 -0.1577 -0.0001 C 0 0 0
+ -4.0828 0.7963 0.0023 O 0 0 0
+ -3.4477 -1.3306 -0.0018 O 0 0 0
+ -0.9832 -1.7682 0.0000 H 0 0 0
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+ -4.8163 1.5319 0.0000 H 0 0 0
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+ 5 11 1 0
+ 11 12 1 0
+ 11 13 2 0
+ 6 10 2 0
+ 2 14 1 0
+ 6 15 1 0
+ 10 16 1 0
+ 12 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+74-31-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ -1.2233 -0.6455 -0.0650 C 0 0 0
+ -2.4594 -1.2991 -0.1318 N 0 0 0
+ -0.6378 -0.3915 1.1689 C 0 0 0
+ -0.5797 -0.2562 -1.2324 C 0 0 0
+ -3.6439 -0.5615 -0.0662 C 0 0 0
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+ -4.8663 -1.2145 0.0292 C 0 0 0
+ -3.6017 0.8272 -0.0905 C 0 0 0
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+ -4.7745 1.5531 -0.0255 C 0 0 0
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+ -5.9902 0.8995 0.0637 C 0 0 0
+ 3.6433 0.5622 0.0647 C 0 0 0
+ 4.8659 1.2154 -0.0328 C 0 0 0
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+ -2.4959 -2.3334 0.0000 H 0 0 0
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+ 13 30 1 0
+ 14 31 1 0
+ 16 32 1 0
+ 17 33 1 0
+ 18 34 1 0
+ 19 35 1 0
+ 20 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+142044-37-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ 1.5880 -1.0602 -0.3023 C 0 0 1
+ 0.1023 -0.8259 -0.1665 C 0 0 0
+ 2.4954 0.1830 -0.3235 C 0 0 2
+ 2.2786 -0.5913 0.8577 O 0 0 0
+ -0.3858 0.4760 -0.0652 C 0 0 0
+ -0.7719 -1.8938 -0.1420 C 0 0 0
+ 1.8313 1.5341 -0.2036 C 0 0 0
+ 0.5224 1.6363 -0.0884 C 0 0 0
+ -1.6982 0.6784 0.0547 N 0 3 0
+ -2.1300 -1.6319 -0.0152 C 0 0 0
+ -2.5551 -0.3192 0.0813 C 0 0 0
+ -2.2000 2.0507 0.1601 C 0 0 0
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+ -0.4194 -2.8682 0.0000 H 0 0 0
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+ -2.8164 -2.4081 0.0000 H 0 0 0
+ -3.5710 -0.1151 0.0000 H 0 0 0
+ -1.2268 2.4066 0.0000 H 0 0 0
+ -2.5559 3.0239 0.0000 H 0 0 0
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+ 8 17 1 0
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+ 11 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+462-95-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 0.0000 -1.0721 0.0002 C 0 0 0
+ -1.0236 -0.2469 0.5601 O 0 0 0
+ 1.0236 -0.2472 -0.5600 O 0 0 0
+ -1.9761 -0.0087 -0.4781 C 0 0 0
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+ -3.1050 0.8738 0.0581 C 0 0 0
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+ -0.6720 -1.7937 0.0000 H 0 0 0
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+ -2.8302 -0.5014 0.0000 H 0 0 0
+ -1.8394 -0.9852 0.0000 H 0 0 0
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+ -2.4977 1.6506 0.0000 H 0 0 0
+ -3.8818 1.4811 0.0000 H 0 0 0
+ -3.7123 0.0970 0.0000 H 0 0 0
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+ 7 18 1 0
+ 7 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+615-05-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.9061 0.0875 0.0018 C 0 0 0
+ -0.1450 -1.0792 0.0006 C 0 0 0
+ -0.2797 1.3225 0.0019 C 0 0 0
+ -2.2651 0.0136 -0.0028 O 0 0 0
+ 1.2396 -1.0013 -0.0004 C 0 0 0
+ -0.7766 -2.3281 0.0010 N 0 0 0
+ 1.1006 1.3995 0.0008 C 0 0 0
+ -2.7519 1.3571 -0.0002 C 0 0 0
+ 1.8631 0.2389 -0.0003 C 0 0 0
+ 3.2599 0.3195 -0.0014 N 0 0 0
+ -0.8491 2.1943 0.0000 H 0 0 0
+ 1.8108 -1.8720 0.0000 H 0 0 0
+ -1.8163 -2.3857 0.0000 H 0 0 0
+ -0.2068 -3.1997 0.0000 H 0 0 0
+ 1.5693 2.3293 0.0000 H 0 0 0
+ -1.7729 1.7118 0.0000 H 0 0 0
+ -3.1066 2.3361 0.0000 H 0 0 0
+ -3.7309 1.0024 0.0000 H 0 0 0
+ 3.8316 -0.5508 0.0000 H 0 0 0
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+ 10 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+868-77-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ -0.8145 -0.4480 -0.0024 C 0 0 0
+ -1.9575 0.4755 -0.0038 C 0 0 0
+ 0.4317 0.0217 -0.2109 O 0 0 0
+ -0.9921 -1.6345 0.1916 O 0 0 0
+ -1.7366 1.9477 -0.2382 C 0 0 0
+ -3.1879 0.0118 0.2021 C 0 0 0
+ 1.5612 -0.8908 -0.2096 C 0 0 0
+ 2.8499 -0.1075 -0.4675 C 0 0 0
+ 3.0264 0.8705 0.5593 O 0 0 0
+ -0.7042 1.7928 0.0000 H 0 0 0
+ -1.5817 2.9801 0.0000 H 0 0 0
+ -2.7690 2.1026 0.0000 H 0 0 0
+ -3.9952 0.6737 0.0000 H 0 0 0
+ -3.3575 -1.0183 0.0000 H 0 0 0
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+ 6 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+491-80-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ 0.0817 -1.7365 0.2678 O 0 0 0
+ 0.5162 -0.6000 0.1886 C 0 0 0
+ 1.9583 -0.3257 0.0782 C 0 0 0
+ -0.3749 0.5760 0.1918 C 0 0 0
+ 2.3951 1.0004 0.2520 C 0 0 0
+ 2.8794 -1.3449 -0.1931 C 0 0 0
+ 0.1805 1.8055 0.3565 C 0 0 0
+ -1.8398 0.4204 0.0192 C 0 0 0
+ 1.4998 1.9722 0.5244 O 0 0 0
+ 3.7469 1.2891 0.1431 C 0 0 0
+ 2.4568 -2.6245 -0.3532 O 0 0 0
+ 4.2231 -1.0362 -0.2961 C 0 0 0
+ -2.4855 1.0329 -1.0534 C 0 0 0
+ -2.5728 -0.3435 0.9261 C 0 0 0
+ 4.6529 0.2762 -0.1295 C 0 0 0
+ -3.8480 0.8859 -1.2115 C 0 0 0
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+ -4.5758 0.1290 -0.3038 C 0 0 0
+ -5.9181 -0.0136 -0.4621 O 0 0 0
+ -6.3758 -0.8351 0.6139 C 0 0 0
+ -0.4225 2.6220 0.0000 H 0 0 0
+ 4.0617 2.2540 0.0000 H 0 0 0
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+ -2.1607 1.9945 0.0000 H 0 0 0
+ -2.1264 -1.2550 0.0000 H 0 0 0
+ -4.2952 1.7971 0.0000 H 0 0 0
+ -4.2638 -1.4467 0.0000 H 0 0 0
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+ -7.2624 -0.3411 0.0000 H 0 0 0
+ -6.8698 -1.7217 0.0000 H 0 0 0
+ -5.4892 -1.3291 0.0000 H 0 0 0
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+ 18 30 1 0
+ 21 31 1 0
+ 21 32 1 0
+ 21 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+82389-38-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ 2.5144 -0.7898 0.6693 C 0 0 2
+ 1.7376 -1.2062 -0.5814 C 0 0 1
+ 3.4878 0.3046 0.3148 C 0 0 0
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+ 4.7709 -0.0153 -0.0872 C 0 0 0
+ -0.7663 -1.0381 0.0039 C 0 0 0
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+ 3.9920 2.6326 0.0720 C 0 0 0
+ 5.6640 0.9887 -0.4124 C 0 0 0
+ -1.9730 -1.6397 0.3825 C 0 0 0
+ -0.7125 0.3467 -0.1992 C 0 0 0
+ 5.2737 2.3124 -0.3356 C 0 0 0
+ -3.0940 -0.8777 0.5478 C 0 0 0
+ -1.8473 1.1067 -0.0303 C 0 0 0
+ -3.0431 0.4982 0.3412 C 0 0 0
+ -4.1909 1.2690 0.5118 N 0 0 0
+ -5.3121 0.9691 -0.1734 C 0 0 0
+ -6.5905 1.7149 0.1099 C 0 0 0
+ -5.2921 0.0989 -1.0179 O 0 0 0
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+ 5.0695 -0.9815 0.0000 H 0 0 0
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+ -2.0410 -2.6487 0.0000 H 0 0 0
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+ 5.9736 3.0423 0.0000 H 0 0 0
+ -3.9963 -1.3342 0.0000 H 0 0 0
+ -1.7870 2.1162 0.0000 H 0 0 0
+ -4.0248 2.2665 0.0000 H 0 0 0
+ -6.0809 2.5884 0.0000 H 0 0 0
+ -7.4640 2.2245 0.0000 H 0 0 0
+ -7.1001 0.8414 0.0000 H 0 0 0
+ 1 2 1 0
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+ 20 34 1 0
+ 20 35 1 0
+ 20 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+134-03-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ -1.9606 -0.5966 0.7460 C 0 0 2
+ -2.9213 0.1920 -0.1185 C 0 0 0
+ -0.9226 0.3579 1.1132 O 0 0 0
+ -1.3442 -1.7285 -0.0784 C 0 0 2
+ -2.4124 1.4506 -0.1867 C 0 0 0
+ -4.0474 -0.2602 -0.6999 O 0 0 0
+ -1.2321 1.5319 0.5459 C 0 0 0
+ -0.3733 -2.5254 0.7953 C 0 0 0
+ -0.6395 -1.1770 -1.1925 O 0 0 0
+ -2.9765 2.4837 -0.8737 O 0 0 0
+ -0.4948 2.6481 0.6691 O 0 0 0
+ 0.2024 -3.5826 0.0253 O 0 0 0
+ 11.5304 0.5484 -0.2230 Na 0 3 0
+ -2.6706 -1.1839 0.0000 H 0 0 0
+ -2.0542 -2.3158 0.0000 H 0 0 0
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+ 4 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 12 20 1 0
+ 6 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99-75-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.1507 -0.1275 0.0039 C 0 0 0
+ 0.6581 -1.2654 0.0037 C 0 0 0
+ 0.4370 1.1392 0.0017 C 0 0 0
+ -1.6218 -0.2629 0.0004 C 0 0 0
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+ -2.3994 0.8371 0.0007 O 0 0 0
+ -2.1302 -1.3661 -0.0026 O 0 0 0
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+ -3.8453 0.7040 -0.0028 C 0 0 0
+ 4.1076 0.2644 -0.0037 C 0 0 0
+ 0.2274 -2.2097 0.0000 H 0 0 0
+ -0.1588 1.9890 0.0000 H 0 0 0
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+ -3.9404 1.7375 0.0000 H 0 0 0
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+ -3.7502 -0.3295 0.0000 H 0 0 0
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+ 10 16 1 0
+ 10 17 1 0
+ 10 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+108-70-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ 0.6752 -1.2074 -0.0033 C 0 0 0
+ -0.7078 -1.1886 -0.0022 C 0 0 0
+ 1.3833 -0.0187 -0.0024 C 0 0 0
+ 1.5227 -2.7225 0.0015 Cl 0 0 0
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+ -1.2388 -2.0802 0.0000 H 0 0 0
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+ 3 6 2 0
+ 5 7 2 0
+ 5 8 1 0
+ 6 9 1 0
+ 6 7 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 7 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+146177-65-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 40 1 V2000
+ 2.1835 -0.5571 0.0437 C 0 0 0
+ 0.7237 -0.5139 0.0402 C 0 0 0
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+ -1.9595 -0.3112 0.0242 C 0 0 0
+ 0.1702 3.2554 -0.2541 C 0 0 0
+ -3.4410 -0.2478 0.0196 C 0 0 0
+ -4.1798 -1.2013 -0.6786 C 0 0 0
+ -4.1003 0.7625 0.7184 C 0 0 0
+ -5.5586 -1.1372 -0.6794 C 0 0 0
+ -5.4790 0.8165 0.7106 C 0 0 0
+ -6.2071 -0.1294 0.0110 C 0 0 0
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+ 16 30 1 0
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+ 18 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+ 21 36 1 0
+ 22 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57-13-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.0000 0.0102 -0.0014 C 0 0 0
+ -1.1672 0.6841 0.0004 N 0 0 0
+ 1.1672 0.6841 0.0004 N 0 0 0
+ 0.0000 -1.2057 0.0004 O 0 0 0
+ -1.1672 1.6949 0.0000 H 0 0 0
+ -2.0426 0.1787 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+29916-56-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.1287 0.0065 0.0749 C 0 0 0
+ -1.3485 0.0030 -0.0034 N 0 3 0
+ 1.0256 1.2267 0.0568 C 0 0 0
+ 1.0263 -1.2124 0.1951 C 0 0 0
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+ -2.0549 1.2259 -0.1070 O 0 5 0
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+ 3 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109-69-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ -0.7762 -0.2577 0.0000 C 0 0 0
+ -2.0994 0.5104 0.0000 C 0 0 0
+ 0.3891 0.7339 0.0000 C 0 0 0
+ -3.2646 -0.4812 0.0000 C 0 0 0
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+ -1.4608 -1.1787 0.0000 H 0 0 0
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+ -2.9371 1.2947 0.0000 H 0 0 0
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+ 3 10 1 0
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+ 4 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+109143-20-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -0.6045 -0.0486 0.0340 C 0 0 0
+ -1.6331 -0.2976 0.9542 C 0 0 0
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+ 17 34 1 0
+ 17 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98-95-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.1018 0.0001 0.0033 C 0 0 0
+ 0.5895 -1.1972 0.0029 C 0 0 0
+ 0.5892 1.1971 0.0010 C 0 0 0
+ -1.5820 0.0000 0.0001 N 0 3 0
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+ 3 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 9 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+125239-64-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ -1.2386 0.5710 -0.0048 C 0 0 0
+ -1.0388 -0.8835 -0.0027 C 0 0 0
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+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+156215-58-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -0.8720 0.5332 0.0041 C 0 0 0
+ -0.7390 -0.8773 0.0028 C 0 0 0
+ 0.2381 1.3275 0.0032 C 0 0 0
+ -2.2357 0.7918 0.0006 N 0 0 0
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+ -1.9904 -1.3880 0.0036 N 0 0 0
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+ -3.8010 1.6632 0.0000 H 0 0 0
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+ -4.6341 -1.5402 0.0000 H 0 0 0
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+ 12 21 1 0
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+ 14 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+83-67-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ -0.0334 0.9740 -0.0019 C 0 0 0
+ -0.8244 -0.1680 -0.0013 C 0 0 0
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+ -0.8565 2.0257 0.0020 N 0 0 0
+ -0.2026 -1.4353 0.0001 C 0 0 0
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+ 12 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+59703-84-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 64 66 1 V2000
+ -3.9634 2.3565 -0.8252 C 0 0 1
+ -4.6887 2.3760 0.4531 N 0 0 0
+ -2.6267 2.3297 -0.0947 C 0 0 1
+ -4.3226 0.6897 -1.5049 S 0 0 0
+ -5.4751 1.1956 0.7830 C 0 0 2
+ -3.5127 2.5600 1.1003 C 0 0 0
+ -2.1138 0.9577 -0.0651 N 0 0 0
+ -5.7508 0.2684 -0.4198 C 0 0 0
+ -6.7828 1.6197 1.4004 C 0 0 0
+ -3.2585 2.8227 2.2568 O 0 0 0
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+ -7.4323 0.8236 2.0648 O 0 0 0
+ -0.2570 -0.6759 -0.0190 C 0 0 1
+ -0.0130 1.6711 -0.0599 O 0 0 0
+ -0.7357 -1.4176 -1.2404 C 0 0 0
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+ -1.5113 -2.5529 -1.0996 C 0 0 0
+ -0.4040 -0.9591 -2.5018 C 0 0 0
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+ -0.8431 -1.6393 -3.6220 C 0 0 0
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+ 15 64 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+108-89-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.0163 0.0001 0.0020 C 0 0 0
+ -0.3064 -1.1912 0.0014 C 0 0 0
+ -0.3068 1.1910 0.0011 C 0 0 0
+ -2.5233 -0.0001 -0.0024 C 0 0 0
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+ -0.8056 -2.0998 0.0000 H 0 0 0
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+ -3.5600 -0.0002 0.0000 H 0 0 0
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+ 6 7 2 0
+ 2 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+93780-96-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 45 1 V2000
+ -1.7702 0.0143 -0.2560 C 0 0 0
+ -1.8932 -1.4680 -0.4548 C 0 0 2
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+ 19 35 1 0
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+ 24 39 1 0
+ 25 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+830-96-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 1.2518 -0.1230 0.2021 C 0 0 0
+ 0.1171 0.7918 0.3489 C 0 0 0
+ 2.3501 0.6757 -0.1647 C 0 0 0
+ 1.4103 -1.5030 0.3435 C 0 0 0
+ 0.5702 2.0258 0.0769 C 0 0 0
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+ 11 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+578-06-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -1.0610 0.4285 -0.0029 C 0 0 0
+ -0.8497 -1.0224 -0.0009 C 0 0 0
+ 0.0373 1.2864 -0.0029 C 0 0 0
+ -2.3860 0.9300 0.0011 C 0 0 0
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+ -1.9787 -1.8671 -0.0010 C 0 0 0
+ 1.3135 0.7140 -0.0010 C 0 0 0
+ -3.4398 0.0437 0.0067 C 0 0 0
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+ 1.4526 -0.7449 0.0002 C 0 0 0
+ -3.2279 -1.3316 -0.0029 C 0 0 0
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+ 14 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+42200-33-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 50 1 V2000
+ -2.3713 0.2853 0.1303 C 0 0 0
+ -3.3491 1.2490 0.2181 C 0 0 0
+ -1.0303 0.6647 0.0967 C 0 0 0
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+ 22 48 1 0
+ 22 49 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+484-78-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ -1.2082 0.4405 0.1759 C 0 0 0
+ -2.1288 -0.6208 0.1456 C 0 0 0
+ 0.1585 0.2184 0.6594 C 0 0 0
+ -1.6029 1.7110 -0.2644 C 0 0 0
+ -3.4243 -0.3947 -0.3165 C 0 0 0
+ -1.7504 -1.8871 0.5739 N 0 0 0
+ 1.2953 0.1001 -0.3228 C 0 0 0
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+ -2.8847 1.9127 -0.7224 C 0 0 0
+ -3.7964 0.8680 -0.7414 C 0 0 0
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+ -0.9531 2.4627 0.0000 H 0 0 0
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+ 14 27 1 0
+ 15 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+590-88-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.2665 -0.5942 0.1418 C 0 0 0
+ -1.0744 -0.0511 -0.3559 C 0 0 0
+ 1.3933 0.3370 -0.3102 C 0 0 0
+ -2.2012 -0.9822 0.0960 C 0 0 0
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+ -0.3006 -1.5193 0.0000 H 0 0 0
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+ 5 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 6 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+117929-13-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ 0.7407 0.0002 0.0041 C 0 0 0
+ -0.7407 0.0003 -0.0032 C 0 0 0
+ 1.4242 1.1997 0.1712 C 0 0 0
+ 1.4234 -1.1990 -0.1722 C 0 0 0
+ -1.4241 1.1998 -0.1704 C 0 0 0
+ -1.4235 -1.1989 0.1731 C 0 0 0
+ 2.8045 1.1933 0.1602 C 0 0 0
+ 0.6557 2.4737 0.3898 C 0 0 0
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+ 0.6534 -2.4717 -0.3923 C 0 0 0
+ -2.8044 1.1934 -0.1601 C 0 0 0
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+ -0.6536 -2.4715 0.3940 C 0 0 0
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+ -3.4872 -0.0002 0.0008 C 0 0 0
+ 4.9674 -0.0008 -0.0003 N 0 3 0
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+ -5.5767 1.0443 -0.1432 O 0 5 0
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+ -3.3259 2.0877 0.0000 H 0 0 0
+ -0.4692 3.4922 0.0000 H 0 0 0
+ -1.6238 2.8404 0.0000 H 0 0 0
+ -3.3252 -2.0874 0.0000 H 0 0 0
+ -1.6215 -2.8388 0.0000 H 0 0 0
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+ 13 32 1 0
+ 14 33 1 0
+ 14 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1953-02-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 0.7510 -0.6276 0.0658 C 0 0 0
+ -0.4513 -0.0495 0.2570 N 0 0 0
+ 1.9872 -0.0135 0.6707 C 0 0 0
+ 0.8375 -1.6449 -0.5889 O 0 0 0
+ -1.6530 -0.6465 -0.3310 C 0 0 0
+ 3.0055 -1.1135 0.9771 C 0 0 0
+ 2.7090 1.1698 -0.4994 S 0 0 0
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+ -4.0747 -0.1717 -0.4033 O 0 0 0
+ -2.7228 1.1778 0.7078 O 0 0 0
+ -0.4578 0.9568 0.0000 H 0 0 0
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+ -2.3564 -1.3663 0.0000 H 0 0 0
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+ -5.0402 -0.4557 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 5 1 0
+ 3 6 1 0
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+ 8 10 2 0
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+ 3 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+ 7 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3442-62-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -0.1178 0.3765 -0.0060 C 0 0 0
+ 0.1375 -1.0689 -0.0030 C 0 0 0
+ 0.8965 1.2349 -0.0053 N 0 0 0
+ -1.4551 0.8284 -0.0038 C 0 0 0
+ 1.3844 -1.5280 0.0005 N 0 0 0
+ -0.9640 -1.9517 -0.0034 C 0 0 0
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+ -2.4679 -0.0751 0.0010 C 0 0 0
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+ -2.2251 -1.4498 -0.0066 C 0 0 0
+ 3.2449 1.6586 -0.0004 C 0 0 0
+ -3.8664 0.4098 0.0033 N 0 3 0
+ 3.7358 -1.1218 0.0045 C 0 0 0
+ 4.5058 1.1565 0.0037 C 0 0 0
+ -4.7873 -0.3873 0.0076 O 0 0 0
+ -4.0962 1.6059 0.0008 O 0 5 0
+ 4.7486 -0.2183 0.0047 C 0 0 0
+ -1.6586 1.8258 0.0000 H 0 0 0
+ -0.8135 -2.9585 0.0000 H 0 0 0
+ -3.0145 -2.0926 0.0000 H 0 0 0
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+ 5.2952 1.7992 0.0000 H 0 0 0
+ 5.7104 -0.5518 0.0000 H 0 0 0
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+ 14 17 1 0
+ 4 18 1 0
+ 6 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 17 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2012-00-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -2.2056 0.9527 -0.1103 C 0 0 0
+ -1.5203 -0.7267 -0.1307 P 0 0 0
+ -2.4757 1.6036 -1.2997 C 0 0 0
+ -2.4631 1.5794 1.0944 C 0 0 0
+ -0.6050 -0.9488 1.1751 O 0 0 0
+ -2.7229 -1.7972 -0.1316 O 0 0 0
+ -0.6969 -0.9088 -1.3470 O 0 0 0
+ -2.9979 2.8832 -1.2841 C 0 0 0
+ -2.9855 2.8594 1.1100 C 0 0 0
+ 0.6638 -0.6074 0.8281 C 0 0 0
+ -2.1219 -3.0936 -0.1415 C 0 0 0
+ -3.2501 3.5123 -0.0791 C 0 0 0
+ 1.0828 0.7109 0.9357 C 0 0 0
+ 1.5439 -1.5773 0.3712 C 0 0 0
+ -3.2107 -4.1614 -0.0194 C 0 0 0
+ 2.3731 1.0553 0.5829 C 0 0 0
+ 2.8335 -1.2278 0.0196 C 0 0 0
+ 3.2470 0.0874 0.1227 C 0 0 0
+ 4.6290 0.4591 -0.2547 N 0 3 0
+ 5.3996 -0.3926 -0.6601 O 0 0 0
+ 4.9957 1.6167 -0.1598 O 0 5 0
+ -3.3945 1.2255 0.0000 H 0 0 0
+ -3.3825 1.2029 0.0000 H 0 0 0
+ -3.9189 2.5107 0.0000 H 0 0 0
+ -3.9058 2.4851 0.0000 H 0 0 0
+ -1.5113 -3.8774 0.0000 H 0 0 0
+ -1.2738 -2.5760 0.0000 H 0 0 0
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+ -3.9064 -3.4521 0.0000 H 0 0 0
+ -3.9200 -4.8571 0.0000 H 0 0 0
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+ 13 29 1 0
+ 14 30 1 0
+ 15 31 1 0
+ 15 32 1 0
+ 15 33 1 0
+ 16 34 1 0
+ 17 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+102822-04-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ 0.0800 -0.0547 -0.0009 C 0 0 0
+ -1.0849 0.8466 -0.0220 C 0 0 0
+ 1.2979 0.4439 -0.0050 C 0 0 0
+ -0.1183 -1.5139 0.0310 C 0 0 0
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+ -1.6439 -3.2666 0.0670 O 0 0 0
+ -3.7624 -1.6277 0.0115 O 0 0 0
+ -3.2905 2.5532 -0.0604 C 0 0 0
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+ -1.9299 4.1025 0.0000 H 0 0 0
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+ 10 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 19 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+10147-37-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.0365 -0.4766 -0.1046 S 0 0 0
+ -1.3283 0.5276 0.5432 C 0 0 0
+ 0.2873 -1.6101 0.7148 O 0 0 0
+ -0.0047 -0.5639 -1.5223 O 0 0 0
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+ -1.3912 1.8538 -0.2172 C 0 0 0
+ -2.6470 -0.2269 0.3624 C 0 0 0
+ -0.3873 1.0319 0.0000 H 0 0 0
+ -0.3248 1.9044 0.0000 H 0 0 0
+ -1.4418 2.9202 0.0000 H 0 0 0
+ -2.4576 1.8032 0.0000 H 0 0 0
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+ -3.5737 -0.7571 0.0000 H 0 0 0
+ -2.1168 -1.1536 0.0000 H 0 0 0
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+ 2 7 1 0
+ 2 8 1 0
+ 6 9 1 0
+ 6 10 1 0
+ 6 11 1 0
+ 7 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111-69-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.6935 -0.3229 0.0000 C 0 0 0
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+ -1.7647 -0.7696 0.0000 C 0 0 0
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+ 1 9 1 0
+ 1 10 1 0
+ 2 11 1 0
+ 2 12 1 0
+ 3 13 1 0
+ 3 14 1 0
+ 4 15 1 0
+ 4 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+62450-07-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.2722 -0.3043 -0.0022 C 0 0 0
+ -1.2011 -0.3310 -0.0016 C 0 0 0
+ 0.6440 1.0539 0.0003 C 0 0 0
+ 1.2598 -1.2805 0.0005 C 0 0 0
+ -1.6225 1.0072 0.0012 C 0 0 0
+ -2.1423 -1.3576 -0.0029 C 0 0 0
+ -0.5004 1.8199 0.0023 N 0 0 0
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+ 2.5340 -0.9410 -0.0010 N 0 0 0
+ 0.8729 -2.7370 0.0056 C 0 0 0
+ -2.9839 1.2930 0.0017 C 0 0 0
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+ 14 24 1 0
+ 15 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+33037-07-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ -0.6940 0.3722 -0.0555 C 0 0 0
+ -1.9540 1.0018 0.5420 C 0 0 0
+ 0.5417 0.9420 0.6440 C 0 0 0
+ -0.7463 -1.4148 0.1782 Cl 0 0 0
+ -3.4101 0.3303 -0.2823 Cl 0 0 0
+ 2.1607 0.1331 -0.1238 Br 0 0 0
+ -0.6752 1.5747 0.0000 H 0 0 0
+ -1.1899 1.9305 0.0000 H 0 0 0
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+ -0.1930 1.8941 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+161697-03-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 0.2018 0.3671 0.0030 C 0 0 0
+ -0.0838 -1.0224 0.0006 C 0 0 0
+ 1.5386 0.7960 0.0022 C 0 0 0
+ -0.8051 1.2485 0.0004 N 0 0 0
+ -1.3560 -1.4335 0.0010 N 0 0 0
+ 0.9757 -1.9480 -0.0024 C 0 0 0
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+ -2.0466 0.8185 -0.0043 C 0 0 0
+ -2.3271 -0.5489 0.0034 C 0 0 0
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+ 14 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+15299-08-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 46 1 V2000
+ 0.2526 0.0241 0.0022 C 0 0 0
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+ 25 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5466-77-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 47 1 V2000
+ 1.7237 1.0903 -0.3523 C 0 0 0
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+ 21 47 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4098-71-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 34 1 V2000
+ -0.7743 0.5593 -0.0831 C 0 0 0
+ -0.0234 -0.3948 -1.0023 C 0 0 0
+ -0.1394 1.9329 -0.0410 C 0 0 0
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+ 12 33 1 0
+ 12 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99-09-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.4378 0.1483 0.0033 C 0 0 0
+ 0.5301 -0.8370 0.0029 C 0 0 0
+ -0.0698 1.4811 0.0010 C 0 0 0
+ -1.8705 -0.2229 0.0001 N 0 3 0
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+ 10 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5470-37-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -0.8159 -3.2469 -0.3794 C 0 0 0
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+ 17 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+41533-75-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ 0.4043 -0.1059 -0.0017 C 0 0 0
+ -0.8314 0.5820 -0.0009 C 0 0 0
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+ 7 15 1 0
+ 11 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+110419-21-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ -0.0466 0.8035 0.0127 C 0 0 0
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+ 20 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+133831-60-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -1.8081 -0.7199 0.0477 C 0 0 0
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+ 9 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13593-03-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ -2.8154 0.7585 0.3433 C 0 0 0
+ -2.9083 -0.4883 -0.3231 C 0 0 0
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+ 19 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78-42-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 80 79 1 V2000
+ 0.3888 0.9025 0.3078 P 0 0 0
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+ 29 80 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6884-87-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 27 1 V2000
+ -0.8367 -0.0388 -0.0747 C 0 0 0
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+ 14 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+116374-65-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 46 1 V2000
+ 0.9753 0.5531 -0.2745 C 0 0 0
+ 0.1164 -0.5237 -0.5699 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+113698-18-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ -0.7117 0.4812 0.0008 C 0 0 0
+ -1.4807 -0.7104 -0.0100 C 0 0 0
+ 0.6808 0.3599 0.0011 C 0 0 0
+ -1.5881 1.5316 0.0141 N 0 0 0
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+ 22 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+123-73-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ -0.1480 -0.2722 0.0000 C 0 0 0
+ -1.2794 0.4356 0.0000 C 0 0 0
+ 1.1437 0.4138 0.0000 C 0 0 0
+ -2.6104 -0.2713 0.0000 C 0 0 0
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+ 2 4 1 0
+ 3 5 2 0
+ 1 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3930-19-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 59 62 1 V2000
+ -2.2126 -0.8380 -0.2176 C 0 0 0
+ -3.2935 0.1595 -0.3992 C 0 0 0
+ -0.8645 -0.4784 -0.3843 C 0 0 0
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+ 37 59 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4430-25-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ 0.0720 1.2367 -1.8788 Br 0 0 0
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+ -0.7453 5.2469 1.7161 Br 0 0 0
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+ -1.2927 -3.3199 -2.9691 Br 0 0 0
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+ 32 38 1 0
+ 33 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+609-19-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.0004 -0.4712 -0.0019 C 0 0 0
+ -1.1992 0.2210 -0.0009 C 0 0 0
+ 1.1996 0.2200 -0.0012 C 0 0 0
+ -0.0012 -2.2072 0.0033 Cl 0 0 0
+ -1.2000 1.6038 0.0002 C 0 0 0
+ -2.7024 -0.6475 -0.0018 Cl 0 0 0
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+ 3 7 2 0
+ 3 8 1 0
+ 5 9 2 0
+ 9 10 1 0
+ 7 9 1 0
+ 5 11 1 0
+ 7 12 1 0
+ 10 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+75586-69-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -2.1285 0.9251 -0.3240 C 0 0 0
+ -2.8051 -0.2110 0.3098 C 0 0 0
+ -0.8229 0.7741 -0.7993 C 0 0 0
+ -2.8093 2.1531 -0.4363 C 0 0 0
+ -2.1905 -1.3818 0.4369 N 0 3 0
+ -4.1241 -0.0317 0.7820 C 0 0 0
+ -0.2136 -0.4733 -0.6457 C 0 0 0
+ -4.0815 2.2616 0.0455 C 0 0 0
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+ 1.6572 -1.9351 -0.9306 C 0 0 0
+ 0.9590 -2.9754 -0.3173 C 0 0 0
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+ -2.2701 2.9854 0.0000 H 0 0 0
+ -4.6998 -0.8392 0.0000 H 0 0 0
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+ -3.4271 -3.3331 0.0000 H 0 0 0
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+ -5.7226 1.2078 0.0000 H 0 0 0
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+ -4.2406 4.3293 0.0000 H 0 0 0
+ -5.7449 3.5000 0.0000 H 0 0 0
+ -0.8784 -3.6273 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 16 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+69177-41-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+197202 1 V2000
+ -6.3470 0.0896 -0.8518 C 0 0 1
+ -5.1449 -0.6214 -0.2272 C 0 0 2
+ -5.9226 1.3272 -1.4266 O 0 0 0
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+ -7.0938 1.9702 -1.9336 C 0 0 1
+ -8.1897 -0.6778 -2.4283 C 0 0 0
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+ -3.3889 1.0535 0.2524 N 0 0 0
+ -4.7896 0.4297 1.8558 O 0 0 0
+ -7.0569 3.4566 -1.5713 C 0 0 1
+ -7.1430 1.8195 -3.3511 O 0 0 0
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+ -5.4220 -3.0965 -1.2604 O 0 0 0
+ -2.3855 1.5569 1.1937 C 0 0 1
+ -7.0306 3.5999 -0.1497 O 0 0 0
+ -5.7945 4.0858 -2.1716 C 0 0 2
+ -5.8951 2.2681 -3.8763 C 0 0 2
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+ -2.8306 2.9172 1.7344 C 0 0 0
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+ -7.2405 5.2527 1.6013 C 0 0 2
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4792-83-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 40 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+116505-02-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96910-73-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 39 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92-94-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
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+ 12 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50-32-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ -0.3106 -0.2137 -0.0014 C 0 0 0
+ -1.6888 0.0636 -0.0012 C 0 0 0
+ 0.6156 0.8449 0.0000 C 0 0 0
+ 0.1506 -1.6027 0.0030 C 0 0 0
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+ -0.5318 -3.6817 0.0000 H 0 0 0
+ -1.4975 3.4527 0.0000 H 0 0 0
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+ -4.7002 -1.4648 0.0000 H 0 0 0
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+ -5.4377 0.8431 0.0000 H 0 0 0
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+ 16 28 1 0
+ 17 29 1 0
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+ 19 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+90-13-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ 1.2229 0.7808 0.0025 C 0 0 0
+ 0.2016 -0.2019 0.0018 C 0 0 0
+ 0.8704 2.1410 0.0012 C 0 0 0
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+ 3 12 1 0
+ 4 13 1 0
+ 6 14 1 0
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+ 8 16 1 0
+ 9 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+212-54-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ 0.4161 0.0928 -0.0009 C 0 0 0
+ -0.9096 0.5198 -0.0001 C 0 0 0
+ 1.4442 1.0224 -0.0010 C 0 0 0
+ 1.0401 -1.2811 0.0045 C 0 0 0
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+ -3.3448 0.0633 -0.0001 C 0 0 0
+ -1.8023 -1.8136 -0.0007 C 0 0 0
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+ -2.5470 2.3377 0.0013 C 0 0 0
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+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+26530-20-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 33 1 V2000
+ 2.2713 0.0132 -0.3893 N 0 0 0
+ 3.0082 -1.0021 0.1078 C 0 0 0
+ 3.2018 1.3969 -0.0169 S 0 0 0
+ 0.9847 -0.0551 -1.0867 C 0 0 0
+ 4.2038 -0.6849 0.7260 C 0 0 0
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+ -1.4967 -0.0336 -0.7963 C 0 0 0
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+ -6.4596 0.0095 -0.2157 C 0 0 0
+ -7.5974 0.1024 0.8030 C 0 0 0
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+ -2.0034 -0.8414 0.0000 H 0 0 0
+ -1.0131 -0.8555 0.0000 H 0 0 0
+ -2.1278 0.8671 0.0000 H 0 0 0
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+ -4.4850 -0.8199 0.0000 H 0 0 0
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+ 14 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+321-14-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.7902 0.1269 0.0021 C 0 0 0
+ -0.9170 -1.2690 0.0201 C 0 0 0
+ 0.4825 0.7048 -0.0098 C 0 0 0
+ -1.9919 0.9803 -0.0105 C 0 0 0
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+ -2.1470 -1.8412 0.0322 O 0 0 0
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+ 3 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95-70-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.7206 0.7999 0.0018 C 0 0 0
+ -1.1458 -0.5218 0.0004 C 0 0 0
+ 0.6295 1.0910 0.0018 C 0 0 0
+ -1.7323 1.9168 -0.0028 C 0 0 0
+ -0.2135 -1.5512 -0.0011 C 0 0 0
+ -2.5143 -0.8169 0.0009 N 0 0 0
+ 1.5615 0.0619 0.0003 C 0 0 0
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+ 0.9485 2.0826 0.0000 H 0 0 0
+ -0.9603 2.6161 0.0000 H 0 0 0
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+ -2.5043 1.2175 0.0000 H 0 0 0
+ -0.5325 -2.5428 0.0000 H 0 0 0
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+ 9 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3397-62-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -1.1639 1.1498 0.0020 C 0 0 0
+ -1.8296 0.0001 0.0011 N 0 0 0
+ 0.1671 1.1465 0.0017 N 0 0 0
+ -1.8516 2.3462 -0.0025 N 0 0 0
+ -1.1638 -1.1499 -0.0002 C 0 0 0
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+ -2.8496 -2.3480 0.0000 H 0 0 0
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+ 5 7 2 0
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+ 4 11 1 0
+ 8 12 1 0
+ 8 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6358-53-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 41 1 V2000
+ 2.7862 -0.5453 0.0859 C 0 0 0
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+ 4.4025 1.1956 -0.4661 C 0 0 0
+ 5.1493 -0.9108 0.5374 C 0 0 0
+ 3.5257 -2.5924 1.0694 C 0 0 0
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+ 4.8428 -2.1421 1.0321 C 0 0 0
+ -1.7894 0.2823 0.0820 C 0 0 0
+ -2.7872 1.1238 0.5962 C 0 0 0
+ -2.1363 -0.9748 -0.4202 C 0 0 0
+ -4.1058 0.7013 0.6072 C 0 0 0
+ -2.4605 2.3496 1.0823 O 0 0 0
+ -3.4580 -1.3823 -0.4021 C 0 0 0
+ -4.4396 -0.5457 0.1134 C 0 0 0
+ -3.6764 2.9554 1.5260 C 0 0 0
+ -3.7973 -2.6050 -0.8908 O 0 0 0
+ -5.2120 -2.7337 -0.7358 C 0 0 0
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+ 23 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+607-59-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 40 1 V2000
+ 3.0013 -0.3240 -0.0009 C 0 0 0
+ 1.9060 0.6445 -0.0005 C 0 0 0
+ 4.3351 0.1524 -0.0007 C 0 0 0
+ 2.7591 -1.7025 0.0042 C 0 0 0
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+ 2.2165 2.0002 0.0001 C 0 0 0
+ 4.5742 1.5369 0.0004 C 0 0 0
+ 5.3940 -0.7720 -0.0011 C 0 0 0
+ 3.8098 -2.5713 0.0036 C 0 0 0
+ -0.3468 1.0943 0.0001 N 0 0 0
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+ 5.1227 -2.1063 -0.0016 C 0 0 0
+ -1.6452 0.6772 0.0004 C 0 0 0
+ -2.6834 1.6154 0.0008 C 0 0 0
+ -1.9430 -0.6904 -0.0056 C 0 0 0
+ -3.9926 1.1904 0.0010 C 0 0 0
+ -3.2545 -1.1071 -0.0053 C 0 0 0
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+ -5.6103 -0.5963 0.0012 N 0 0 0
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+ -6.6957 0.3876 0.0016 C 0 0 0
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+ 21 37 1 0
+ 21 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96-69-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 55 56 1 V2000
+ -3.6156 0.8311 -1.3677 C 0 0 0
+ -2.8277 0.0683 -0.3341 C 0 0 0
+ -3.0530 0.5342 -2.7592 C 0 0 0
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+ -3.5105 2.3310 -1.0845 C 0 0 0
+ -3.1540 0.1822 1.0097 C 0 0 0
+ -1.7851 -0.7479 -0.7250 C 0 0 0
+ -2.4294 -0.5189 1.9621 C 0 0 0
+ -4.1847 0.9822 1.3932 O 0 0 0
+ -1.0589 -1.4511 0.2282 C 0 0 0
+ -1.3825 -1.3316 1.5738 C 0 0 0
+ 0.2716 -2.4936 -0.2694 S 0 0 0
+ -0.5951 -2.0928 2.6089 C 0 0 0
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+ 2.8651 -1.7173 -0.6656 C 0 0 0
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+ -3.5203 -0.3514 0.0000 H 0 0 0
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+ -5.3639 1.3636 0.0000 H 0 0 0
+ -6.0443 0.1218 0.0000 H 0 0 0
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+ 25 54 1 0
+ 25 55 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+512-56-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ -0.0037 0.1710 0.0348 P 0 0 0
+ -1.3196 0.2306 -0.8909 O 0 0 0
+ 0.0151 -1.2160 0.8521 O 0 0 0
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+ -2.2188 1.3296 0.0000 H 0 0 0
+ -3.2499 0.7061 0.0000 H 0 0 0
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+ 7 12 1 0
+ 7 13 1 0
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+ 8 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+525-03-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 0.7419 -0.6373 -0.0011 C 0 0 0
+ -0.7420 -0.6369 -0.0003 C 0 0 0
+ 1.2057 0.6591 -0.2086 C 0 0 0
+ 1.6605 -1.6742 0.1694 C 0 0 0
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+ -2.5599 0.9149 -0.2479 C 0 0 0
+ -3.0140 -1.4098 0.1237 C 0 0 0
+ 0.0008 2.5523 0.7279 N 0 0 0
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+ -3.4651 -0.1184 -0.0830 C 0 0 0
+ 1.3291 -2.6532 0.0000 H 0 0 0
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+ -3.6909 -2.1909 0.0000 H 0 0 0
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+ 14 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+598-55-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.4485 -0.0024 -0.0013 C 0 0 0
+ -0.7168 0.6719 0.0009 O 0 0 0
+ 1.6164 0.6704 0.0000 N 0 0 0
+ 0.4473 -1.2175 0.0005 O 0 0 0
+ -1.9750 -0.0528 -0.0006 C 0 0 0
+ 2.4909 0.1644 0.0000 H 0 0 0
+ 1.6174 1.6807 0.0000 H 0 0 0
+ -2.4793 0.8227 0.0000 H 0 0 0
+ -2.8505 -0.5571 0.0000 H 0 0 0
+ -1.4707 -0.9283 0.0000 H 0 0 0
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+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 3 6 1 0
+ 3 7 1 0
+ 5 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+17902-23-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -0.3348 0.3841 -0.0288 N 0 0 0
+ -1.7892 0.5584 -0.0472 C 0 0 0
+ 0.4662 1.4651 -0.0327 C 0 0 0
+ 0.1975 -0.8789 -0.0020 C 0 0 0
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+ -3.3607 -1.1688 -0.7459 C 0 0 0
+ -3.6417 -0.6265 0.6787 C 0 0 0
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+ 3.5814 -0.0085 0.0204 O 0 0 0
+ -2.1504 1.5028 0.0000 H 0 0 0
+ -0.4105 -1.6868 0.0000 H 0 0 0
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+ 11 22 1 0
+ 11 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+132-98-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 44 1 V2000
+ 0.6276 -2.4289 0.0551 N 0 0 0
+ -0.2114 -2.4277 -1.1518 C 0 0 1
+ 1.4072 -1.2273 0.3173 C 0 0 2
+ -0.4790 -2.6475 0.8058 C 0 0 0
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+ 0.0373 -0.7501 -1.8541 S 0 0 0
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+ -3.3508 -0.8992 -0.0831 C 0 0 0
+ -3.9130 0.4965 0.0014 C 0 0 0
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+ -5.3334 0.4300 0.1432 O 0 0 0
+ -5.7815 1.7111 0.2139 C 0 0 0
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+ -7.5908 3.2690 0.4272 C 0 0 0
+ -5.3409 4.0674 0.2222 C 0 0 0
+ -6.6935 4.3189 0.3577 C 0 0 0
+ 13.1573 2.7598 0.1854 K 0 3 0
+ -0.2070 -3.4609 0.0000 H 0 0 0
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+ 24 42 1 0
+ 14 43 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3018-12-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 6 5 1 V2000
+ -0.0584 0.0000 -0.5604 C 0 0 0
+ -1.4672 0.0000 -0.1335 C 0 0 0
+ 0.7632 1.4721 0.0788 Cl 0 0 0
+ 0.7631 -1.4722 0.0788 Cl 0 0 0
+ -2.5544 0.0001 0.1959 N 0 0 0
+ 1.1021 0.0000 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 3 0
+ 1 6 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+32692-19-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -1.2014 0.6381 0.0027 C 0 0 0
+ -1.6466 -0.6744 0.0017 C 0 0 0
+ 0.1514 0.9191 0.0019 C 0 0 0
+ -2.4046 1.5540 -0.0015 C 0 0 0
+ -0.7079 -1.7086 -0.0002 C 0 0 0
+ -3.0406 -0.7453 0.0027 N 0 0 0
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+ 0.4758 1.9066 0.0000 H 0 0 0
+ -1.7074 2.3249 0.0000 H 0 0 0
+ -3.1139 2.3139 0.0000 H 0 0 0
+ -1.0276 -2.6977 0.0000 H 0 0 0
+ -3.5921 -1.6264 0.0000 H 0 0 0
+ -4.1811 1.4742 0.0000 H 0 0 0
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+ 3 13 1 0
+ 4 14 1 0
+ 4 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146795-37-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -0.8782 -0.1838 0.0614 C 0 0 0
+ -2.0390 0.6699 0.0235 C 0 0 0
+ 0.4836 0.3723 0.1061 C 0 0 0
+ -1.1007 -1.5454 0.0599 C 0 0 0
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+ 0.6486 1.5775 0.1116 O 0 0 0
+ -2.8274 -1.6655 0.0086 S 0 0 0
+ -4.5846 0.6904 -0.0593 N 0 3 0
+ 2.8434 0.0697 0.0533 C 0 0 0
+ -5.5811 -0.0093 -0.0915 O 0 0 0
+ -4.6921 1.9036 -0.0631 O 0 5 0
+ 3.9360 -0.7858 -0.0432 C 0 0 0
+ 3.0402 1.4434 0.0567 C 0 0 0
+ 5.2136 -0.2646 -0.1300 C 0 0 0
+ 3.7491 -2.1238 -0.0517 F 0 0 0
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+ -1.9514 1.7011 0.0000 H 0 0 0
+ -0.4036 -2.3102 0.0000 H 0 0 0
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+ 6.3646 1.4922 0.0000 H 0 0 0
+ 1 2 1 0
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+ 4 20 1 0
+ 6 21 1 0
+ 14 22 1 0
+ 15 23 1 0
+ 17 24 1 0
+ 18 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+8003-03-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 64 68 1 V2000
+ 5.3156 0.1805 0.1636 N 0 0 0
+ 4.1327 -0.5642 0.6023 C 0 0 1
+ 5.5422 1.5220 0.3407 C 0 0 0
+ 6.3958 -0.3335 -0.4900 C 0 0 0
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+ -0.1643 -1.9946 -0.3258 P 0 0 0
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+ -1.5133 -1.6689 0.4904 O 0 0 0
+ -0.1795 -1.2008 -1.7264 O 0 0 0
+ -0.0833 -3.4496 -0.5842 O 0 0 0
+ -2.6042 -2.1006 -0.3255 C 0 0 0
+ -3.9236 -1.8182 0.3958 C 0 0 1
+ -4.0603 -0.4031 0.6079 O 0 0 0
+ -5.1007 -2.2641 -0.4931 C 0 0 2
+ -5.4647 -0.0920 0.4835 C 0 0 2
+ -5.9260 -0.9718 -0.7063 C 0 0 2
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+ -6.3395 2.1326 0.9352 C 0 0 0
+ -5.0382 1.8113 -0.9945 C 0 0 0
+ -6.4995 3.4220 0.6423 N 0 0 0
+ -6.8516 1.6788 1.9451 O 0 0 0
+ -5.1914 3.1202 -1.3058 C 0 0 0
+ -5.9536 3.9413 -0.4495 C 0 0 0
+ -6.1259 5.2744 -0.7421 N 0 0 0
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+ -0.1980 -0.2344 0.0000 H 0 0 0
+ -3.1000 -2.9303 0.0000 H 0 0 0
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+ -8.2629 -1.4678 0.0000 H 0 0 0
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+ -4.3138 3.5252 0.0000 H 0 0 0
+ -5.3577 5.8610 0.0000 H 0 0 0
+ -7.0180 5.6464 0.0000 H 0 0 0
+ 2 1 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
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+ 3 8 1 0
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+ 34 61 1 0
+ 37 62 1 0
+ 39 63 1 0
+ 39 64 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+104445-28-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 0.6540 -0.1252 0.2270 C 0 0 0
+ -0.6810 0.4032 0.6849 C 0 0 0
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+ -3.9139 1.2788 -0.1024 C 0 0 0
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+ -3.3655 -2.0870 0.0000 H 0 0 0
+ -2.4803 -1.2623 0.0000 H 0 0 0
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+ -5.6189 -1.8539 0.0000 H 0 0 0
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+ 11 25 1 0
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+ 13 27 1 0
+ 13 28 1 0
+ 14 29 1 0
+ 14 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+637-69-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -2.9065 0.2311 -0.0007 C 0 0 0
+ -3.5645 -0.9200 -0.0022 C 0 0 0
+ -1.4288 0.2375 -0.0010 C 0 0 0
+ -0.7344 1.4480 0.0007 C 0 0 0
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+ -4.6059 -0.9245 0.0000 H 0 0 0
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+ 5 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 10 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106063-42-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 43 1 V2000
+ 0.8391 0.0024 -0.5730 C 0 0 0
+ 1.5123 -1.2061 -0.3018 C 0 0 0
+ 1.5163 1.2071 -0.2971 C 0 0 0
+ -0.4356 0.0056 -1.0953 N 0 0 0
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+ -3.9270 0.0029 0.0844 C 0 0 0
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+ -2.4518 -0.0121 1.9818 C 0 0 0
+ -3.7365 -0.0036 1.4581 C 0 0 0
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+ 23 39 1 0
+ 24 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+93-08-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -0.9060 0.5604 -0.0027 C 0 0 0
+ -1.2840 -0.8069 -0.0012 C 0 0 0
+ 0.4537 0.9015 -0.0023 C 0 0 0
+ -1.9041 1.5522 0.0013 C 0 0 0
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+ -3.2153 1.1880 0.0065 C 0 0 0
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+ -3.5861 -0.1554 -0.0035 C 0 0 0
+ 2.8383 0.2433 0.0000 C 0 0 0
+ 3.8799 -0.8458 0.0021 C 0 0 0
+ 3.1781 1.4074 -0.0012 O 0 0 0
+ 0.7474 1.9121 0.0000 H 0 0 0
+ -1.6380 2.5704 0.0000 H 0 0 0
+ -0.5679 -2.8206 0.0000 H 0 0 0
+ -2.9437 -2.1523 0.0000 H 0 0 0
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+ -4.6070 -0.4111 0.0000 H 0 0 0
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+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+119-36-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 0.1605 0.1886 -0.0105 C 0 0 0
+ 1.0762 -0.8725 0.0232 C 0 0 0
+ 0.6297 1.5050 -0.0371 C 0 0 0
+ -1.2882 -0.0825 -0.0239 C 0 0 0
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+ -2.1653 0.9371 0.0601 O 0 0 0
+ -1.6917 -1.2254 -0.1107 O 0 0 0
+ 2.8868 0.6996 0.0031 C 0 0 0
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+ 11 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+15131-84-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 35 1 V2000
+ 0.0452 1.8175 -0.2614 C 0 0 0
+ -0.5223 0.4256 -0.1201 C 0 0 0
+ 1.5735 1.9733 -0.2891 C 0 0 0
+ 0.8059 2.1384 0.9050 O 0 0 0
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+ 18 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+610-39-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.1181 0.7885 0.0496 C 0 0 0
+ 0.2883 -0.5307 -0.0296 C 0 0 0
+ 0.8229 1.7990 0.1102 C 0 0 0
+ -1.5608 1.1188 0.0632 N 0 3 0
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+ -0.7194 -1.6129 -0.0951 N 0 3 0
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+ 5 15 1 0
+ 7 16 1 0
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+ 13 18 1 0
+ 13 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112575-91-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ -1.4186 0.5131 -0.0033 C 0 0 0
+ -0.7803 -0.8018 -0.0030 C 0 0 0
+ -0.4724 1.5281 -0.0024 C 0 0 0
+ -2.7911 0.7255 0.0009 C 0 0 0
+ 0.6731 -0.5353 -0.0019 C 0 0 0
+ -1.5758 -1.9215 -0.0033 C 0 0 0
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+ -0.9513 2.8393 -0.0020 C 0 0 0
+ -3.6577 -0.4699 0.0062 C 0 0 0
+ -3.2483 2.0391 0.0007 C 0 0 0
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+ -2.9842 -1.8092 -0.0040 C 0 0 0
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+ -2.3167 3.0713 -0.0028 C 0 0 0
+ -4.8673 -0.3721 0.0104 O 0 0 0
+ 3.0679 -0.8510 0.0004 C 0 0 0
+ -3.6631 -2.8183 -0.0041 O 0 0 0
+ 3.2521 0.5549 -0.0001 C 0 0 0
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+ 5.4433 -1.1499 0.0039 C 0 0 0
+ 5.6238 0.2294 0.0027 C 0 0 0
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+ 19 29 1 0
+ 20 30 1 0
+ 21 31 1 0
+ 22 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111712-47-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 43 1 V2000
+ 0.0996 0.9988 0.2746 P 0 0 0
+ 0.0245 -0.4292 1.0144 O 0 0 0
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+ 5.0346 1.0921 0.1399 C 0 0 0
+ 3.8278 -0.5250 -1.8948 Br 0 0 0
+ -4.7402 1.9205 0.6047 C 0 0 0
+ -3.4297 3.2517 -1.5683 Br 0 0 0
+ -0.4398 -5.2496 0.1760 C 0 0 0
+ -2.0105 -3.5130 -1.4758 Br 0 0 0
+ 6.2889 1.1204 -0.7359 C 0 0 0
+ 4.9978 2.6908 1.2836 Br 0 0 0
+ -6.0520 2.1487 -0.1490 C 0 0 0
+ -4.9209 0.3504 1.7740 Br 0 0 0
+ -0.9241 -0.8185 0.0000 H 0 0 0
+ -1.0295 -1.8386 0.0000 H 0 0 0
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+ -6.2232 1.1648 0.0000 H 0 0 0
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+ 22 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106449-56-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ -0.3698 -0.0339 -0.1931 N 0 0 0
+ -1.5859 -0.1608 0.4124 C 0 0 0
+ 0.9359 -0.2860 0.4217 C 0 0 2
+ -0.5958 0.3686 -1.4891 C 0 0 0
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+ -1.8691 0.5471 -1.6909 N 0 0 0
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+ -3.3718 -0.7472 1.8977 C 0 0 0
+ 3.1054 0.4434 0.4589 C 0 0 1
+ 3.1357 -0.8564 -0.3750 C 0 0 1
+ 1.2375 -2.3033 -0.9392 O 0 0 0
+ -4.1870 0.1851 1.1187 N 0 0 0
+ -4.8412 0.7881 -1.1237 N 0 0 0
+ 4.0493 1.4725 -0.1663 C 0 0 0
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+ 3.9453 2.7078 0.5444 O 0 0 0
+ 0.4264 -1.0860 0.0000 H 0 0 0
+ -0.0609 1.1518 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 13 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1672-88-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 3.5693 0.2517 0.0037 N 0 0 0
+ 3.9604 -1.1686 0.0047 C 0 0 0
+ 4.7099 0.9649 -0.0018 C 0 0 0
+ 2.3674 0.7201 0.0026 N 0 0 0
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+ -2.3469 0.0085 0.0004 C 0 0 0
+ -3.4875 -0.7182 0.0004 O 0 0 0
+ -2.7126 1.3816 0.0052 C 0 0 0
+ -4.5398 0.1061 -0.0010 C 0 0 0
+ -4.0917 1.4182 0.0018 C 0 0 0
+ -5.9591 -0.3154 -0.0021 N 0 3 0
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+ -6.2888 -1.6925 -0.0019 O 0 5 0
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+ 2 20 1 0
+ 2 21 1 0
+ 6 22 1 0
+ 8 23 1 0
+ 10 24 1 0
+ 11 25 1 0
+ 14 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105650-23-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ -1.4344 0.2948 0.0505 C 0 0 0
+ -1.7909 -1.0539 -0.1355 C 0 0 0
+ -0.0966 0.6485 0.0936 C 0 0 0
+ -2.6218 1.0011 0.1485 N 0 0 0
+ -3.1461 -1.1068 -0.1367 N 0 0 0
+ -0.8460 -1.9834 -0.2687 N 0 0 0
+ 0.8575 -0.3620 -0.0513 C 0 0 0
+ -3.6375 0.0982 0.0244 C 0 0 0
+ -2.7611 2.4456 0.3487 C 0 0 0
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+ -4.9790 0.4061 0.0676 N 0 0 0
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+ 2.7810 1.1120 -0.6379 C 0 0 0
+ 4.5395 -0.5836 0.6741 C 0 0 0
+ 4.1288 1.4073 -0.5997 C 0 0 0
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+ -1.7336 2.5447 0.0000 H 0 0 0
+ -2.8602 3.4731 0.0000 H 0 0 0
+ -3.7886 2.3465 0.0000 H 0 0 0
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+ 10 22 1 0
+ 12 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+479-13-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ 0.4557 0.7350 0.0022 C 0 0 0
+ -0.1453 -0.5210 0.0007 C 0 0 0
+ 1.9062 0.4830 0.0016 C 0 0 0
+ -0.3460 1.8965 -0.0012 C 0 0 0
+ -1.6129 -0.5727 0.0007 C 0 0 0
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+ 3.0321 1.3014 0.0024 C 0 0 0
+ -1.6870 1.8186 -0.0065 O 0 0 0
+ 0.1883 2.9907 0.0003 O 0 0 0
+ -2.3353 0.6333 0.0024 C 0 0 0
+ -2.2896 -1.7956 -0.0013 C 0 0 0
+ 3.3187 -1.4685 -0.0011 C 0 0 0
+ 4.2890 0.7365 0.0014 C 0 0 0
+ -3.7223 0.5936 0.0024 C 0 0 0
+ -3.6551 -1.8171 -0.0017 C 0 0 0
+ 4.4322 -0.6469 -0.0004 C 0 0 0
+ -4.3775 -0.6266 0.0008 C 0 0 0
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+ -5.7349 -0.6623 0.0012 O 0 0 0
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+ -1.7540 -2.6879 0.0000 H 0 0 0
+ 3.4355 -2.5026 0.0000 H 0 0 0
+ 5.1325 1.3461 0.0000 H 0 0 0
+ -4.2692 1.4790 0.0000 H 0 0 0
+ -4.1584 -2.7280 0.0000 H 0 0 0
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+ 14 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+ 19 27 1 0
+ 20 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+14925-39-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ -0.7319 0.7447 -0.0016 C 0 0 0
+ -1.9902 -0.0025 0.0013 C 0 0 0
+ -0.7482 2.0797 0.0003 C 0 0 0
+ 0.9172 -0.1807 0.0001 Br 0 0 0
+ -1.9753 -1.2156 -0.0004 O 0 0 0
+ -2.9054 0.5110 0.0000 H 0 0 0
+ 0.1542 2.6155 0.0000 H 0 0 0
+ -1.6634 2.5933 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+27113-22-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 46 1 V2000
+ 2.6529 0.5582 -0.4639 C 0 0 0
+ 3.3692 -0.6225 -0.3928 C 0 0 0
+ 3.2205 1.7416 -0.0307 C 0 0 0
+ 1.2526 0.5557 -1.0208 C 0 0 0
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+ 0.2534 0.3157 0.1128 C 0 0 0
+ 5.2303 0.5709 0.5498 C 0 0 0
+ 5.3643 -1.7813 0.1845 O 0 0 0
+ -1.1469 0.3131 -0.4441 C 0 0 0
+ 6.4958 0.5776 1.0476 O 0 0 0
+ 4.5182 -2.8114 -0.3303 C 0 0 0
+ -2.3224 0.0956 0.4736 C 0 0 0
+ -1.3272 0.4854 -1.6256 O 0 0 0
+ -3.6183 0.1393 -0.3385 C 0 0 0
+ -4.8117 -0.0816 0.5931 C 0 0 0
+ -6.1076 -0.0378 -0.2190 C 0 0 0
+ -7.3010 -0.2587 0.7127 C 0 0 0
+ -8.5969 -0.2149 -0.0994 C 0 0 0
+ -9.7903 -0.4358 0.8323 C 0 0 0
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+ 20 46 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+118-56-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 42 1 V2000
+ 1.0335 0.2749 -0.2322 C 0 0 0
+ 0.0001 -0.4920 0.1673 O 0 0 0
+ 0.8249 1.3128 -0.8286 O 0 0 0
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+ -2.2490 -1.3153 -0.2731 C 0 0 0
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+ -3.6851 -0.8792 -0.5705 C 0 0 0
+ -3.3210 1.2150 0.7426 C 0 0 0
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+ -3.7127 -0.0631 -1.8643 C 0 0 0
+ -4.5713 -2.1163 -0.7288 C 0 0 0
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+ 19 40 1 0
+ 19 41 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+111-20-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 31 1 V2000
+ 5.6191 -0.0143 -0.0011 C 0 0 0
+ 4.3279 0.7627 -0.0001 C 0 0 0
+ 6.7935 0.6356 -0.0005 O 0 0 0
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+ 0.6555 -0.3944 -0.0009 C 0 0 0
+ -0.6555 0.3944 0.0001 C 0 0 0
+ -1.8362 -0.5786 -0.0009 C 0 0 0
+ -3.1471 0.2103 0.0001 C 0 0 0
+ -4.3279 -0.7627 -0.0008 C 0 0 0
+ -5.6191 0.0143 0.0002 C 0 0 0
+ -6.7935 -0.6356 -0.0004 O 0 0 0
+ -5.5972 1.2224 0.0015 O 0 0 0
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+ -0.0434 -1.3044 0.0000 H 0 0 0
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+ -1.4807 1.1917 0.0000 H 0 0 0
+ -2.5352 -1.4886 0.0000 H 0 0 0
+ -1.0110 -1.3760 0.0000 H 0 0 0
+ -2.4481 1.1203 0.0000 H 0 0 0
+ -3.9722 1.0077 0.0000 H 0 0 0
+ -5.0269 -1.6727 0.0000 H 0 0 0
+ -3.5028 -1.5601 0.0000 H 0 0 0
+ -7.7975 -1.1912 0.0000 H 0 0 0
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+ 9 26 1 0
+ 9 27 1 0
+ 10 28 1 0
+ 10 29 1 0
+ 11 30 1 0
+ 11 31 1 0
+ 13 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+89784-39-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ 3.8878 0.2501 -0.4286 C 0 0 2
+ 2.5884 1.0560 -0.3744 C 0 0 0
+ 4.0379 -0.5182 0.8098 N 0 0 0
+ 5.0558 1.1900 -0.5812 C 0 0 0
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+ 4.6938 -1.6955 0.7971 C 0 0 0
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+ -0.4538 0.5665 -0.0990 C 0 0 0
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+ -1.4946 -0.2711 0.0371 C 0 0 0
+ -0.7234 2.2793 -0.1844 Cl 0 0 0
+ -2.8425 0.2641 0.2660 C 0 0 0
+ -1.2463 -1.9866 -0.0576 Cl 0 0 0
+ -3.9113 -0.4193 -0.1491 C 0 0 0
+ -3.0462 1.7858 1.0764 Cl 0 0 0
+ -5.5055 0.1188 0.2784 Cl 0 0 0
+ -3.7072 -1.8463 -1.1165 Cl 0 0 0
+ 2.9954 -0.3660 0.0000 H 0 0 0
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+ 10 25 1 0
+ 10 26 1 0
+ 10 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+22608-53-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ -0.1146 -0.3960 0.3060 P 0 0 0
+ -0.2597 -1.7725 -0.5164 O 0 0 0
+ 1.9219 0.1920 0.3458 S 0 0 0
+ -1.2679 1.1140 -0.6343 S 0 0 0
+ -0.5977 -0.5954 1.6907 O 0 0 0
+ -1.6586 -2.0435 -0.6245 C 0 0 0
+ 2.2751 0.2247 -1.4331 C 0 0 0
+ -0.9248 2.5084 0.4740 C 0 0 0
+ -1.8618 -0.9943 0.0000 H 0 0 0
+ -2.7078 -2.2467 0.0000 H 0 0 0
+ -1.4554 -3.0927 0.0000 H 0 0 0
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+ -0.6695 3.5461 0.0000 H 0 0 0
+ -1.9625 2.7637 0.0000 H 0 0 0
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+ 7 12 1 0
+ 7 13 1 0
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+ 8 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+617-48-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 0.4702 0.2721 -0.3549 C 0 0 2
+ -0.5348 -0.6729 0.3068 C 0 0 0
+ 1.8712 -0.1974 -0.0591 C 0 0 0
+ 0.2919 1.5932 0.1597 O 0 0 0
+ -1.9359 -0.2034 0.0109 C 0 0 0
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+ -2.9876 -0.8839 0.4931 O 0 0 0
+ -2.1125 0.7856 -0.6604 O 0 0 0
+ -0.4545 0.6003 0.0000 H 0 0 0
+ -0.9945 -1.5398 0.0000 H 0 0 0
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+ -3.8114 -1.4169 0.0000 H 0 0 0
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+ 5 8 1 0
+ 5 9 2 0
+ 1 10 1 0
+ 2 11 1 0
+ 2 12 1 0
+ 4 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2397-76-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ 2.3653 -0.0905 0.0000 C 0 0 0
+ 1.1042 0.7758 0.0000 C 0 0 0
+ 2.3773 -0.9737 1.2492 C 0 0 0
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+ 10 23 1 0
+ 10 24 1 0
+ 10 25 1 0
+ 11 26 1 0
+ 11 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13707-88-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 41 1 V2000
+ -1.9031 -0.4763 -0.0732 C 0 0 0
+ -3.1855 0.0027 -0.2992 C 0 0 0
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+ 18 41 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+602-38-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -0.7233 0.0002 0.0020 C 0 0 0
+ -0.0350 -1.2220 0.0823 C 0 0 0
+ -0.0340 1.2223 -0.0800 C 0 0 0
+ -2.1408 0.0005 -0.0021 C 0 0 0
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+ 1.4461 1.2428 -0.0828 N 0 3 0
+ -0.7344 2.3866 -0.1563 C 0 0 0
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+ 8 18 1 0
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+ 13 21 1 0
+ 16 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+33089-36-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 49 1 V2000
+ -4.1145 1.2292 0.1004 C 0 0 0
+ -4.1489 -0.2001 -0.4444 C 0 0 0
+ -2.7664 1.7032 0.1095 O 0 0 0
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+ 20 49 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100-43-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.5978 -0.2629 0.0023 C 0 0 0
+ 0.3432 -1.2993 0.0012 C 0 0 0
+ -0.1281 1.0554 0.0015 C 0 0 0
+ -2.0469 -0.5528 -0.0018 C 0 0 0
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+ 7 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+299-88-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 63 64 1 V2000
+ -1.8602 -1.6748 -0.2515 C 0 0 0
+ -3.4565 -2.4051 -0.0995 S 0 0 0
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+ 36 63 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+61740-00-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 41 1 V2000
+ 1.5018 0.2292 0.2528 C 0 0 0
+ 0.1358 0.4445 0.2312 C 0 0 0
+ 2.6713 1.1811 0.4000 C 0 0 1
+ 2.0231 -1.0513 0.1320 C 0 0 0
+ -0.7379 -0.6495 0.0929 C 0 0 0
+ -0.3670 1.6943 0.3406 O 0 0 0
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+ -0.2112 -1.9484 -0.0174 C 0 0 0
+ -1.6923 1.9093 0.3156 C 0 0 0
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+ -2.6056 0.8410 0.1778 C 0 0 0
+ -3.2911 -1.3999 -0.0670 C 0 0 0
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+ -2.1148 3.0475 0.4143 O 0 0 0
+ -4.1184 0.8450 0.1262 C 0 0 2
+ -4.5341 -0.6153 0.4065 C 0 0 0
+ -0.2192 -4.1752 -0.2314 C 0 0 0
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+ -1.0649 -4.7752 0.0000 H 0 0 0
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+ -5.3317 1.9003 0.0000 H 0 0 0
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+ 22 34 1 0
+ 22 35 1 0
+ 22 36 1 0
+ 23 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1928-38-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -0.1010 -0.0583 -0.0036 C 0 0 0
+ -1.1004 -1.0215 -0.0015 C 0 0 0
+ -0.4373 1.2873 -0.0036 C 0 0 0
+ 1.2058 -0.4333 0.0001 O 0 0 0
+ -2.4286 -0.6376 0.0006 C 0 0 0
+ -0.6831 -2.7066 -0.0008 Cl 0 0 0
+ -1.7658 1.6666 -0.0016 C 0 0 0
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+ -2.7611 0.7053 0.0005 C 0 0 0
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+ -4.4295 1.1851 0.0024 Cl 0 0 0
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+ 5.7805 1.0612 0.0019 C 0 0 0
+ 0.3095 2.0097 0.0000 H 0 0 0
+ -3.1774 -1.3580 0.0000 H 0 0 0
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+ 14 20 1 0
+ 14 21 1 0
+ 14 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+85-33-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 0.7682 0.3389 -0.0024 C 0 0 0
+ 1.3633 -1.0100 -0.0006 C 0 0 0
+ 1.8991 1.2662 0.0012 C 0 0 0
+ -0.5729 0.6948 -0.0015 C 0 0 0
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+ -1.6822 -0.1623 0.0009 C 0 0 0
+ -0.6671 -2.4696 -0.0066 C 0 0 0
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+ -4.2598 -0.3284 0.0038 C 0 0 0
+ -3.0781 1.8252 -0.0004 C 0 0 0
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+ -4.0177 2.2970 0.0000 H 0 0 0
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+ 13 25 1 0
+ 15 26 1 0
+ 15 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-36-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 6 1 V2000
+ 0.5677 -0.0031 0.0016 C 0 0 0
+ 1.3461 -1.2935 -0.0006 C 0 0 0
+ 1.1513 1.0543 -0.0004 O 0 0 0
+ -1.1680 -0.0365 -0.0002 Cl 0 0 0
+ 0.3783 -1.8773 0.0000 H 0 0 0
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+ 2.3139 -0.7097 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+621-52-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -2.2710 -0.8601 0.0000 O 0 0 0
+ -3.4002 0.0156 0.0011 C 0 0 0
+ -1.1633 -0.0727 0.0012 C 0 0 0
+ -4.6872 -0.8118 -0.0001 C 0 0 0
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+ -0.1654 2.1068 -0.0020 C 0 0 0
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+ -5.5595 -1.3726 0.0000 H 0 0 0
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+ 4 15 1 0
+ 4 16 1 0
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+ 5 18 1 0
+ 6 19 1 0
+ 8 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+693-98-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -0.6997 -0.0008 0.0019 C 0 0 0
+ 0.0950 -1.0927 0.0008 N 0 0 0
+ 0.0535 1.0648 0.0008 N 0 0 0
+ -2.2067 -0.0113 -0.0018 C 0 0 0
+ 1.3904 -0.6506 -0.0010 C 0 0 0
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+ -0.2101 -2.0571 0.0000 H 0 0 0
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+ 3 6 1 0
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+ 2 7 1 0
+ 4 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+67730-11-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 0.6400 -0.6398 -0.0012 N 0 0 0
+ -0.6914 -0.2797 -0.0006 C 0 0 0
+ 1.3778 0.5193 -0.0005 C 0 0 0
+ 1.2624 -1.8561 0.0027 C 0 0 0
+ -0.7183 1.1262 0.0006 C 0 0 0
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+ -4.0216 1.4791 0.0000 H 0 0 0
+ -5.0819 -0.6724 0.0000 H 0 0 0
+ -4.0989 -2.1622 0.0000 H 0 0 0
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+ 10 18 1 0
+ 12 19 1 0
+ 13 20 1 0
+ 13 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+565-20-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ 0.4128 -0.7128 0.1223 C 0 0 0
+ -1.1303 -1.5483 -0.0367 S 0 0 0
+ 0.9323 -0.4564 1.3777 C 0 0 0
+ 1.1046 -0.3199 -1.0091 C 0 0 0
+ -2.3945 -0.3211 -0.0537 C 0 0 0
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+ -1.3067 -2.2675 1.1761 O 0 0 0
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+ -2.8048 0.2300 -1.2536 C 0 0 0
+ -2.9782 0.0847 1.1327 C 0 0 0
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+ -4.3798 1.6062 -0.0804 C 0 0 0
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+ 19 33 1 0
+ 19 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+15088-70-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 1.7131 -0.5435 0.0000 C 0 0 0
+ 0.6024 0.4117 0.0000 N 0 0 0
+ 3.0204 0.2062 0.0000 C 0 0 0
+ -0.6696 -0.0339 0.0000 C 0 0 0
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+ 3.0239 1.4145 0.0000 O 0 0 0
+ -1.8122 0.9487 0.0000 C 0 0 0
+ -0.8946 -1.2257 0.0000 O 0 0 0
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+ -3.5176 -0.0295 0.0000 Br 0 0 0
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+ 0.9107 -1.2869 0.0000 H 0 0 0
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+ 11 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+371-47-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 11 1 V2000
+ -3.3052 -0.6884 -0.0934 C 0 0 0
+ -4.2507 -1.1214 0.9541 C 0 0 0
+ -2.8129 0.5524 -0.0767 O 0 0 0
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+ -5.8371 0.5471 0.1301 C 0 0 0
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+ -7.0149 1.1602 0.2694 O 0 0 0
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+ -4.2449 -2.0061 0.0000 H 0 0 0
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+ 2 5 2 0
+ 5 6 1 0
+ 6 7 2 0
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+ 2 11 1 0
+ 5 12 1 0
+ 4 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+24496-65-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 35 1 V2000
+ -0.2969 -0.2487 -0.0016 C 0 0 0
+ -1.6739 0.0335 -0.0013 C 0 0 0
+ 0.6144 0.8242 -0.0001 C 0 0 0
+ 0.1699 -1.6327 0.0025 C 0 0 0
+ -2.0944 1.3828 0.0005 C 0 0 0
+ -2.6103 -1.0231 -0.0024 C 0 0 0
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+ -0.8258 -2.7052 0.0070 C 0 0 0
+ -1.1807 2.3670 0.0014 N 0 0 0
+ -3.4691 1.6515 0.0008 C 0 0 0
+ -2.1448 -2.4075 -0.0033 C 0 0 0
+ -3.9708 -0.7096 -0.0020 C 0 0 0
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+ 19 30 1 0
+ 20 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+346-18-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 39 1 V2000
+ -0.4799 0.5030 -1.1047 C 0 0 0
+ -1.0617 1.1938 -0.0552 C 0 0 0
+ 0.6655 0.9510 -1.7626 N 0 0 0
+ -1.0541 -0.6908 -1.5423 C 0 0 0
+ -2.2133 0.7028 0.5387 C 0 0 0
+ -0.3664 2.6902 0.5664 S 0 0 0
+ 1.5381 1.9695 -1.1780 C 0 0 0
+ -2.1980 -1.1763 -0.9427 C 0 0 0
+ -2.7811 -0.4765 0.0991 C 0 0 0
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+ -1.3966 3.6683 0.5318 O 0 0 0
+ 0.4263 2.3392 1.6923 O 0 0 0
+ 2.3332 1.3578 -0.0228 C 0 0 0
+ -2.9052 -2.6624 -1.4949 Cl 0 0 0
+ -4.2454 -1.0897 0.8638 S 0 0 0
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+ -5.4135 -1.1820 -0.3064 N 0 0 0
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+ -4.6719 -0.0687 1.7554 O 0 0 0
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+ 21 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1761-71-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 42 1 V2000
+ 1.2492 -0.0003 0.2314 C 0 0 0
+ 0.0000 -0.0013 1.1148 C 0 0 0
+ 2.0821 1.2486 0.5274 C 0 0 0
+ 2.0821 -1.2498 0.5244 C 0 0 0
+ -1.2492 -0.0003 0.2314 C 0 0 0
+ 3.3313 1.2497 -0.3560 C 0 0 0
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+ -2.0821 -1.2499 0.5244 C 0 0 0
+ -2.0821 1.2486 0.5274 C 0 0 0
+ 4.1641 0.0001 -0.0630 C 0 0 0
+ -3.3313 -1.2488 -0.3589 C 0 0 0
+ -3.3313 1.2496 -0.3560 C 0 0 0
+ 5.3635 0.0011 -0.9111 N 0 0 0
+ -4.1641 0.0001 -0.0630 C 0 0 0
+ -5.3635 0.0011 -0.9111 N 0 0 0
+ 0.7623 0.9089 0.0000 H 0 0 0
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+ 15 41 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+110-59-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 0.6055 -0.2500 0.0000 C 0 0 0
+ -0.5265 0.7793 0.0000 C 0 0 0
+ 1.9532 0.4741 0.0000 C 0 0 0
+ -1.8232 0.0826 0.0000 C 0 0 0
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+ -2.8239 -0.4551 0.0000 N 0 0 0
+ -0.2574 -1.0062 0.0000 H 0 0 0
+ 1.2594 -1.1929 0.0000 H 0 0 0
+ 0.3364 1.5356 0.0000 H 0 0 0
+ -1.1804 1.7222 0.0000 H 0 0 0
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+ 1 8 1 0
+ 2 9 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+68162-37-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ 0.3822 1.3275 0.1667 C 0 0 0
+ -1.0140 1.5059 0.0194 C 0 0 0
+ 1.1160 0.3256 -0.3614 O 0 0 0
+ 1.2374 2.1502 0.8712 C 0 0 0
+ -1.8395 0.4282 0.0171 C 0 0 0
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+ 2.5190 1.5934 0.7474 C 0 0 0
+ -1.3379 -0.8467 0.3626 C 0 0 0
+ -3.2654 0.5888 -0.3474 N 0 3 0
+ 3.5113 -0.4172 -0.3992 N 0 3 0
+ -2.1184 -1.9394 0.2241 O 0 0 0
+ -0.2021 -0.9597 0.7850 O 0 0 0
+ -4.0060 -0.3781 -0.3495 O 0 0 0
+ -3.6978 1.6878 -0.6452 O 0 5 0
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+ 3.2909 -1.3943 -1.0923 O 0 5 0
+ -1.3398 -3.0597 0.6490 C 0 0 0
+ -1.3874 2.4015 0.0000 H 0 0 0
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+ -2.1366 -3.6135 0.0000 H 0 0 0
+ -0.7860 -3.8565 0.0000 H 0 0 0
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+ 11 17 1 0
+ 6 7 2 0
+ 2 18 1 0
+ 4 19 1 0
+ 7 20 1 0
+ 17 21 1 0
+ 17 22 1 0
+ 17 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6257-64-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 41 1 V2000
+ -4.4942 -0.0202 0.0028 C 0 0 0
+ -3.9498 -1.3007 0.0007 C 0 0 0
+ -3.6605 1.0944 0.0038 C 0 0 0
+ -5.8772 0.1468 -0.0019 N 0 0 0
+ -2.5835 -1.4699 -0.0004 C 0 0 0
+ -2.2935 0.9336 0.0027 C 0 0 0
+ -6.4524 1.4942 0.0003 C 0 0 0
+ -6.7565 -1.0250 -0.0090 C 0 0 0
+ -1.7423 -0.3524 0.0006 C 0 0 0
+ -0.3871 -0.5160 -0.0001 N 0 0 0
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+ 1.7423 0.3522 0.0002 C 0 0 0
+ 2.5837 1.4700 0.0012 C 0 0 0
+ 2.2933 -0.9333 0.0043 C 0 0 0
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+ 3.6607 -1.0942 0.0036 C 0 0 0
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+ 20 38 1 0
+ 20 39 1 0
+ 20 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+103393-72-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ -2.0031 -0.0453 -0.0107 C 0 0 0
+ -0.9741 -1.0633 0.1965 C 0 0 0
+ -1.4894 1.1414 -0.0202 C 0 0 0
+ -3.4125 -0.3752 -0.1852 C 0 0 0
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+ -2.4317 2.2584 -0.2228 C 0 0 0
+ -3.7553 -1.8069 -0.1410 C 0 0 0
+ -4.2509 0.6169 -0.3655 C 0 0 0
+ 1.6687 -0.6899 0.5265 C 0 0 0
+ -2.7827 -2.6782 0.0589 C 0 0 0
+ 1.0325 2.0075 0.2629 C 0 0 0
+ -3.7170 1.9968 -0.3801 C 0 0 0
+ 2.6191 0.2167 0.5941 C 0 0 0
+ 2.2803 1.6434 0.4539 C 0 0 0
+ 4.0499 -0.2026 0.8131 C 0 0 0
+ 4.8455 -0.4802 -0.7809 Cl 0 0 0
+ -0.6193 -3.0997 0.0000 H 0 0 0
+ -2.0752 3.2838 0.0000 H 0 0 0
+ -4.7916 -2.1305 0.0000 H 0 0 0
+ -5.3216 0.4373 0.0000 H 0 0 0
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+ 10 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97-00-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.6333 -0.3977 -0.0029 C 0 0 0
+ -0.7067 -0.7375 -0.0029 C 0 0 0
+ 1.0090 0.9336 -0.0004 C 0 0 0
+ 1.6659 -1.4583 0.0005 N 0 3 0
+ -1.6710 0.2528 -0.0003 C 0 0 0
+ 0.0431 1.9245 0.0022 C 0 0 0
+ 2.6916 1.3610 -0.0010 Cl 0 0 0
+ 1.3349 -2.6304 0.0034 O 0 0 0
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+ -1.2961 1.5836 0.0027 C 0 0 0
+ -3.1056 -0.1117 -0.0003 N 0 3 0
+ -3.9556 0.7607 0.0020 O 0 0 0
+ -3.4361 -1.2840 -0.0025 O 0 5 0
+ -0.9884 -1.7353 0.0000 H 0 0 0
+ 0.3241 2.9225 0.0000 H 0 0 0
+ -2.0199 2.3260 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
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+ 5 10 1 0
+ 5 11 1 0
+ 11 12 2 0
+ 11 13 1 0
+ 6 10 2 0
+ 2 14 1 0
+ 6 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57309-27-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ 0.6286 0.3341 -2.4825 C 0 0 0
+ 0.3400 0.1358 -0.9931 C 0 0 0
+ -0.5108 1.2719 -0.4692 C 0 0 0
+ -0.4579 -1.0816 -0.7877 N 0 0 0
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+ -0.2295 2.4518 -0.4483 O 0 0 0
+ -1.7508 0.6435 0.0082 C 0 0 0
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+ -1.6677 -0.7417 -0.2026 C 0 0 0
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+ -3.9437 0.3752 0.9565 C 0 0 0
+ -3.8619 -0.9933 0.7491 C 0 0 0
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+ 16 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+836-37-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -0.4375 -1.2019 0.0497 C 0 0 0
+ -1.1658 -0.0647 0.0520 O 0 0 0
+ 0.9652 -1.2889 0.1063 C 0 0 0
+ -1.3203 -2.2674 -0.0125 C 0 0 0
+ -2.4681 -0.3698 -0.0118 C 0 0 0
+ 1.7342 -0.1358 0.0552 C 0 0 0
+ -2.6068 -1.7162 -0.0471 C 0 0 0
+ -3.5791 0.6083 -0.0303 N 0 3 0
+ 3.1964 -0.2316 -0.0064 C 0 0 0
+ 1.1004 1.1483 0.0626 C 0 0 0
+ -4.7319 0.2196 -0.0902 O 0 0 0
+ -3.3405 1.8019 0.0145 O 0 5 0
+ 3.9442 0.8898 -0.0562 O 0 0 0
+ 3.7346 -1.3222 -0.0127 O 0 0 0
+ 0.5977 2.1670 0.0684 N 0 0 0
+ 5.3918 0.7950 -0.1172 C 0 0 0
+ 1.4212 -2.2085 0.0000 H 0 0 0
+ -1.0792 -3.2652 0.0000 H 0 0 0
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+ 13 16 1 0
+ 5 7 2 0
+ 3 17 1 0
+ 4 18 1 0
+ 7 19 1 0
+ 16 20 1 0
+ 16 21 1 0
+ 16 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+123-32-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -1.3371 -0.0207 0.0019 C 0 0 0
+ -0.6028 -1.1937 0.0013 C 0 0 0
+ -0.7177 1.1463 0.0012 N 0 0 0
+ -2.8431 -0.0746 -0.0031 C 0 0 0
+ 0.7176 -1.1465 0.0002 N 0 0 0
+ 0.6030 1.1935 0.0001 C 0 0 0
+ 1.3370 0.0209 -0.0005 C 0 0 0
+ 2.8431 0.0748 -0.0013 C 0 0 0
+ -1.0783 -2.0897 0.0000 H 0 0 0
+ -2.8794 0.9391 0.0000 H 0 0 0
+ -3.8568 -0.1109 0.0000 H 0 0 0
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+ 4 11 1 0
+ 4 12 1 0
+ 6 13 1 0
+ 8 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+64188-64-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 43 1 V2000
+ -0.5985 1.1039 -1.3707 C 0 0 0
+ -0.0489 -0.3282 -1.4523 C 0 0 0
+ 0.5193 0.6611 -0.5269 N 0 0 0
+ -1.8115 1.3482 -0.5049 C 0 0 0
+ -0.7550 -1.4034 -0.6610 C 0 0 0
+ 1.7476 1.1681 -1.1531 C 0 0 0
+ -2.3982 0.2961 0.1892 C 0 0 0
+ -2.3334 2.6226 -0.4080 C 0 0 0
+ -1.8665 -1.0866 0.1116 C 0 0 0
+ -0.2888 -2.7019 -0.7100 C 0 0 0
+ 2.9401 0.7471 -0.3334 C 0 0 0
+ -3.5202 0.5438 0.9848 C 0 0 0
+ -3.4439 2.8598 0.3813 C 0 0 0
+ -2.5050 -2.0966 0.8365 C 0 0 0
+ -0.9260 -3.6959 0.0101 C 0 0 0
+ 3.5743 -0.4520 -0.6009 C 0 0 0
+ 3.4032 1.5623 0.6821 C 0 0 0
+ -4.0349 1.8195 1.0758 C 0 0 0
+ -2.0327 -3.3906 0.7820 C 0 0 0
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+ 4.4971 1.1761 1.4341 C 0 0 0
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+ -0.3422 1.9693 0.0000 H 0 0 0
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+ -3.8135 3.6833 0.0000 H 0 0 0
+ -3.4025 -2.0003 0.0000 H 0 0 0
+ -0.6032 -4.5388 0.0000 H 0 0 0
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+ -4.9355 1.8795 0.0000 H 0 0 0
+ -2.6446 -4.0541 0.0000 H 0 0 0
+ 4.9845 -1.6834 0.0000 H 0 0 0
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+ 6.0301 -0.0395 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 5 1 0
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+ 17 34 1 0
+ 18 35 1 0
+ 19 36 1 0
+ 20 37 1 0
+ 21 38 1 0
+ 22 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+29590-42-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 32 1 V2000
+ 3.6377 -0.0405 -0.0298 C 0 0 0
+ 2.3937 0.4495 0.1416 O 0 0 0
+ 4.8044 0.8303 0.1698 C 0 0 0
+ 3.7945 -1.2039 -0.3445 O 0 0 0
+ 1.2408 -0.4110 -0.0556 C 0 0 0
+ 6.0325 0.3465 0.0006 C 0 0 0
+ -0.0400 0.3858 0.2000 C 0 0 0
+ -1.2547 -0.5209 -0.0078 C 0 0 0
+ -2.5356 0.2760 0.2478 C 0 0 0
+ -3.7503 -0.6308 0.0399 C 0 0 0
+ -5.0312 0.1661 0.2956 C 0 0 0
+ -5.1017 1.3442 -0.6780 C 0 0 0
+ -6.2459 -0.7406 0.0877 C 0 0 0
+ 4.6570 1.9321 0.0000 H 0 0 0
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+ -1.8359 1.1397 0.0000 H 0 0 0
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+ -4.4500 -1.4945 0.0000 H 0 0 0
+ -2.9800 -1.4322 0.0000 H 0 0 0
+ -4.0761 0.7348 0.0000 H 0 0 0
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+ -5.1681 2.4538 0.0000 H 0 0 0
+ -6.2113 1.2778 0.0000 H 0 0 0
+ -6.9108 0.1502 0.0000 H 0 0 0
+ -7.1367 -1.4055 0.0000 H 0 0 0
+ -5.5810 -1.6314 0.0000 H 0 0 0
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+ 12 28 1 0
+ 12 29 1 0
+ 12 30 1 0
+ 13 31 1 0
+ 13 32 1 0
+ 13 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+118-92-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.1143 0.2636 -0.0083 C 0 0 0
+ 0.5744 -0.9599 -0.0206 C 0 0 0
+ 0.6068 1.4609 0.0233 C 0 0 0
+ -1.5868 0.2857 -0.0346 C 0 0 0
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+ -0.1291 -2.1564 -0.0515 N 0 0 0
+ 1.9837 1.4333 0.0420 C 0 0 0
+ -2.2825 0.2073 1.1170 O 0 0 0
+ -2.1743 0.3747 -1.0946 O 0 0 0
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+ 0.1041 2.3717 0.0000 H 0 0 0
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+ -1.1694 -2.1482 0.0000 H 0 0 0
+ 0.3839 -3.0615 0.0000 H 0 0 0
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+ -3.3163 0.0908 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 3 7 2 0
+ 4 8 1 0
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+ 5 10 2 0
+ 7 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+61788-44-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.8862 0.0001 0.0021 C 0 0 0
+ -0.1913 -1.2009 0.0012 C 0 0 0
+ -0.1916 1.2007 0.0013 C 0 0 0
+ -2.2452 0.0000 -0.0019 O 0 0 0
+ 1.1900 -1.1981 -0.0004 C 0 0 0
+ 1.1901 1.1981 -0.0004 C 0 0 0
+ 1.8802 0.0002 -0.0012 C 0 0 0
+ -0.7084 -2.0996 0.0000 H 0 0 0
+ -0.7088 2.0994 0.0000 H 0 0 0
+ -3.2820 -0.0001 0.0000 H 0 0 0
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+ 5 7 1 0
+ 6 7 2 0
+ 2 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+114454-59-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 42 1 V2000
+ -0.5490 0.5917 -0.0433 C 0 0 0
+ -1.3716 -0.6273 -0.0070 C 0 0 0
+ 0.8518 0.4976 -0.0006 C 0 0 0
+ -1.1663 1.8364 -0.1764 C 0 0 0
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+ -2.7532 -0.5217 0.1578 C 0 0 0
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+ 1.6116 1.6677 0.0504 C 0 0 0
+ -2.6545 1.9212 -0.3761 C 0 0 2
+ -0.3975 2.9781 -0.1297 C 0 0 0
+ 0.7072 -1.9924 -0.0893 C 0 0 0
+ -1.5641 -3.0321 -0.1283 C 0 0 0
+ -3.3837 0.8240 0.3889 C 0 0 2
+ -3.5259 -1.6615 0.1145 C 0 0 0
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+ -2.9553 1.8115 -1.7687 O 0 0 0
+ 1.3287 -3.2412 -0.1495 C 0 0 0
+ -2.9338 -2.9066 -0.0425 C 0 0 0
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+ 15 31 1 0
+ 16 32 1 0
+ 18 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+ 21 36 1 0
+ 22 37 1 0
+ 25 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+51325-91-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 41 1 V2000
+ 3.5714 0.0942 -0.0022 C 0 0 0
+ 2.2290 0.5210 -0.0016 C 0 0 0
+ 4.6327 1.0348 -0.0011 C 0 0 0
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+ 7.0687 0.2220 -0.0022 N 0 0 0
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+ 3.0905 -3.6499 0.0101 C 0 0 0
+ -1.1526 -0.9431 -0.0034 C 0 0 0
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+ 23 39 1 0
+ 23 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2426-08-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -2.4658 0.2133 -0.5089 C 0 0 0
+ -3.7044 -0.5961 -0.1196 C 0 0 0
+ -3.3003 0.5744 0.5935 O 0 0 0
+ -1.2115 -0.4922 0.0106 C 0 0 0
+ -0.0546 0.2638 -0.3529 O 0 0 0
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+ 2.3566 0.3178 -0.1990 C 0 0 0
+ 3.5689 -0.4386 0.3478 C 0 0 0
+ 4.8478 0.3218 -0.0090 C 0 0 0
+ -1.9897 1.1734 0.0000 H 0 0 0
+ -4.7756 -0.5654 0.0000 H 0 0 0
+ -3.4133 -1.6275 0.0000 H 0 0 0
+ -1.8789 -1.3307 0.0000 H 0 0 0
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+ 2.8649 -1.2466 0.0000 H 0 0 0
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+ 7 18 1 0
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+ 9 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+603-54-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -0.0018 -0.6236 0.0317 N 0 0 0
+ -0.0121 -1.9698 0.0946 C 0 0 0
+ 1.2162 0.0662 -0.0080 C 0 0 0
+ -1.2092 0.0851 0.0004 C 0 0 0
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+ 2 1 1 0
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+ 12 24 1 0
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+ 15 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+555-68-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.2371 0.2630 -0.0040 C 0 0 0
+ -0.9356 -0.4987 -0.0033 C 0 0 0
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+ -2.2350 1.5130 0.0018 C 0 0 0
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+ -4.4895 -0.1187 0.0033 O 0 0 0
+ -3.3431 -1.8897 -0.0016 O 0 5 0
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+ 3 16 1 0
+ 4 17 1 0
+ 6 18 1 0
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+ 8 20 1 0
+ 13 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112-55-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 38 1 V2000
+ -0.8881 -0.3500 -0.0038 C 0 0 0
+ -2.1554 0.5072 0.0055 C 0 0 0
+ 0.3425 0.5591 0.0061 C 0 0 0
+ -3.3860 -0.4018 -0.0044 C 0 0 0
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+ 13 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+693-13-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ -2.1681 0.2959 0.1858 C 0 0 0
+ -1.1787 -0.6012 -0.4163 N 0 0 0
+ -2.7224 1.2366 -0.8860 C 0 0 0
+ -3.3107 -0.5302 0.7798 C 0 0 0
+ 0.0000 -0.6013 -0.0001 C 0 0 0
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+ -3.8631 0.2339 0.0000 H 0 0 0
+ -4.0748 -1.0826 0.0000 H 0 0 0
+ -2.7583 -1.2943 0.0000 H 0 0 0
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+ 9 22 1 0
+ 9 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+127-07-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 0.5318 0.0103 -0.0013 C 0 0 0
+ -0.6288 0.6956 0.0010 N 0 0 0
+ 1.7055 0.6728 0.0000 N 0 0 0
+ 0.5199 -1.2055 0.0005 O 0 0 0
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+ -2.7422 -0.4974 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+503-09-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ -0.3804 -0.0726 -0.5305 C 0 0 0
+ -1.6800 -0.6763 0.0056 C 0 0 0
+ -1.3566 0.7067 0.1635 O 0 0 0
+ 0.7698 -0.4128 0.4193 C 0 0 0
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+ 1 4 1 0
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+ 2 3 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+27946-19-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 2.5041 0.2949 0.3484 C 0 0 0
+ 1.4214 -0.7155 0.6272 C 0 0 0
+ 2.7951 1.2714 1.2822 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2226-96-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ -0.3538 1.2386 -0.0794 C 0 0 0
+ -1.0216 0.0119 -0.4536 N 0 0 0
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+ 12 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+54818-87-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ -0.2058 -0.9282 0.1213 C 0 0 0
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+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6358-23-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ -0.1493 0.4592 0.7810 C 0 0 0
+ -0.7174 -0.7099 0.2910 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+80115-73-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 34 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+501-30-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -1.1499 0.4218 0.0035 C 0 0 0
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+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2224-15-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91-84-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 45 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+126-27-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 75 76 1 V2000
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+ 34 75 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+151-56-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 8 1 V2000
+ 0.7650 -0.4620 0.0000 C 0 0 0
+ -0.7650 -0.4620 0.0000 C 0 0 0
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+ 1 2 1 0
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+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1522-92-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.0000 0.5883 0.1351 C 0 0 0
+ -1.2492 0.4868 1.0126 C 0 0 0
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+ 5 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2921-88-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ -1.9682 0.0100 0.1799 P 0 0 0
+ -1.0440 -1.3079 0.1472 O 0 0 0
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+ 13 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+108-10-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 1.2476 -0.0617 0.2070 C 0 0 0
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+ 6 18 1 0
+ 6 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+52898-98-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 87 88 1 V2000
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+ 35 87 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+139953-77-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
+ -3.3565 -0.5762 -0.0012 C 0 0 0
+ -4.8265 -0.5536 -0.0008 C 0 0 0
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+ 24 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+21229-99-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.3992 -1.0069 -0.0022 C 0 0 0
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+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+104-54-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 0.4451 -0.1562 0.0037 C 0 0 0
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+ 10 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+626-43-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -2.7012 1.1051 0.0002 Cl 0 0 0
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+ 9 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+73341-53-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
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+ 13 21 1 0
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+ 15 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+129-03-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 46 1 V2000
+ 0.0561 -0.1545 -0.0264 C 0 0 0
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+ 22 43 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+119-06-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 96 96 1 V2000
+ 0.7183 4.4409 -0.0716 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+109-09-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ -0.3380 -0.0194 0.0030 C 0 0 0
+ 0.3481 -1.2213 0.0016 C 0 0 0
+ 0.3128 1.1284 0.0019 N 0 0 0
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+ 2 5 2 0
+ 3 6 1 0
+ 5 7 1 0
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+ 5 9 1 0
+ 6 10 1 0
+ 7 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+396-32-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -0.3804 0.5812 -0.0027 C 0 0 0
+ -0.6330 -0.8136 -0.0009 C 0 0 0
+ 0.9496 1.0350 -0.0023 C 0 0 0
+ -1.4029 1.4421 0.0007 N 0 0 0
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+ -2.6458 1.0242 0.0057 C 0 0 0
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+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+150-76-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -1.0279 -0.2859 0.0021 C 0 0 0
+ -0.1753 -1.3802 0.0014 C 0 0 0
+ -0.5067 0.9992 0.0016 C 0 0 0
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+ 7 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+58-54-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ 1.4332 0.3004 0.2293 C 0 0 0
+ 0.8420 -0.9606 0.0925 C 0 0 0
+ 2.9001 0.4233 0.3243 C 0 0 0
+ 0.6293 1.4441 0.2698 C 0 0 0
+ -0.5303 -1.0698 0.0036 C 0 0 0
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+ 18 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+112022-06-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 44 1 V2000
+ -0.8547 0.8412 0.1765 C 0 0 0
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+ 24 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+67-71-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ -0.0602 0.0000 0.0000 S 0 0 0
+ 1.1130 0.0000 1.3835 C 0 0 0
+ 1.1130 0.0000 -1.3835 C 0 0 0
+ -0.7751 -1.2281 0.0000 O 0 0 0
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+ 1 4 2 0
+ 1 5 2 0
+ 2 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78-67-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 1.8413 -0.3848 -0.2200 C 0 0 0
+ 0.4993 -0.3848 0.3675 N 0 0 0
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+ 10 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+ 11 22 1 0
+ 11 23 1 0
+ 11 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2562-38-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.0477 -0.2392 -0.6249 C 0 0 0
+ -1.2477 -0.0061 0.0184 N 0 3 0
+ 0.8433 1.0772 -0.6678 C 0 0 0
+ 0.8740 -1.2260 0.2256 C 0 0 0
+ -2.2788 -0.2214 -0.5932 O 0 0 0
+ -1.2936 0.4029 1.1647 O 0 5 0
+ 2.1253 0.8444 0.1581 C 0 0 0
+ 2.3243 -0.6913 0.1260 C 0 0 0
+ -0.4453 -1.0887 0.0000 H 0 0 0
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+ -0.0526 1.4798 0.0000 H 0 0 0
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+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106-50-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -2.7848 0.0001 -0.0014 N 0 0 0
+ -1.3848 0.0001 -0.0014 C 0 0 0
+ -0.6906 1.2025 0.0015 C 0 0 0
+ -0.6904 -1.2026 0.0015 C 0 0 0
+ 0.6906 1.2025 0.0015 C 0 0 0
+ 0.6903 -1.2027 0.0015 C 0 0 0
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+ -3.3055 0.9020 0.0000 H 0 0 0
+ -3.3055 -0.9018 0.0000 H 0 0 0
+ -1.2113 2.1044 0.0000 H 0 0 0
+ -1.2111 -2.1045 0.0000 H 0 0 0
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+ 1 9 1 0
+ 1 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+159092-71-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.5081 0.9885 0.0050 C 0 0 0
+ -0.1728 -0.2499 -0.0021 C 0 0 0
+ 1.9739 0.9862 -0.0070 C 0 0 0
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+ -1.0828 -2.9249 -0.8053 O 0 5 0
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+ 4 21 1 0
+ 6 22 1 0
+ 8 23 1 0
+ 9 24 1 0
+ 10 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+33611-88-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ 0.6481 1.1309 0.0016 C 0 0 0
+ 0.3661 -0.1311 0.0008 C 0 0 0
+ 2.0941 1.3477 0.0015 C 0 0 0
+ -0.3121 2.2280 -0.0030 C 0 0 0
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+ 3.1571 -2.7576 -0.0017 C 0 0 0
+ -3.2807 0.1621 0.0020 N 0 3 0
+ -1.6338 -2.3608 1.0535 O 0 0 0
+ -1.6343 -2.3583 -1.0562 O 0 5 0
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+ 8 23 1 0
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+ 14 27 1 0
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+ 16 29 1 0
+ 20 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+137-40-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 10 1 V2000
+ -2.4739 0.4334 -0.0200 C 0 0 0
+ -3.3777 -0.6859 0.4290 C 0 0 0
+ -1.4431 0.1806 -0.6285 O 0 0 0
+ -2.7736 1.5951 0.2196 O 0 0 0
+ -2.7795 -2.0274 0.0007 C 0 0 0
+ 7.4435 -0.0448 0.0705 Na 0 3 0
+ -4.0406 0.0486 0.0000 H 0 0 0
+ -4.2070 -1.2255 0.0000 H 0 0 0
+ -3.6831 -2.4303 0.0000 H 0 0 0
+ -2.3766 -2.9310 0.0000 H 0 0 0
+ -1.8759 -1.6245 0.0000 H 0 0 0
+ -3.0208 2.5531 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
+ 2 5 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+ 4 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100-13-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.8629 -0.0248 0.0037 C 0 0 0
+ -0.2774 -1.2780 0.0034 C 0 0 0
+ -0.0758 1.1132 0.0024 C 0 0 0
+ -2.3377 0.0994 -0.0006 N 0 3 0
+ 1.0971 -1.4006 0.0017 C 0 0 0
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+ -3.0331 -0.9006 -0.0045 O 0 5 0
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+ 4.1262 0.7072 -0.0032 C 0 0 0
+ -0.8728 -2.1275 0.0000 H 0 0 0
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+ 1.5351 -2.3410 0.0000 H 0 0 0
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+ 10 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1116-40-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 39 1 V2000
+ -0.1462 0.1598 -0.2899 N 0 0 0
+ 0.1892 -1.1830 -0.7824 C 0 0 0
+ 0.8533 1.0776 -0.8524 C 0 0 0
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+ 13 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5907-38-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 41 1 V2000
+ -3.5115 0.1439 -0.5169 N 0 0 0
+ -4.3485 1.2424 -0.2978 C 0 0 0
+ -2.6308 -0.3723 0.3640 C 0 0 0
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+ -1.6939 -4.3594 0.0000 H 0 0 0
+ -0.4710 -3.7519 0.0000 H 0 0 0
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+ -0.6683 1.2792 0.0000 H 0 0 0
+ 1 2 1 0
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+ 17 37 1 0
+ 17 38 1 0
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+ 22 40 1 0
+ 22 41 1 0
+ 21 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+87-84-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.2088 -0.9912 -0.7989 C 0 0 0
+ -1.5363 -0.2664 0.5081 C 0 0 0
+ 0.2627 -1.4101 -0.7949 C 0 0 0
+ -2.2500 -2.4553 -0.9515 Cl 0 0 0
+ -0.6527 0.9760 0.6375 C 0 0 0
+ -3.4272 0.2719 0.5029 Br 0 0 0
+ 1.1463 -0.1677 -0.6655 C 0 0 0
+ 0.5974 -2.6133 0.7235 Br 0 0 0
+ 0.8188 0.5570 0.6416 C 0 0 0
+ -0.9874 2.1791 -0.8809 Br 0 0 0
+ 3.0372 -0.7060 -0.6602 Br 0 0 0
+ 1.9541 2.1534 0.8079 Br 0 0 0
+ -0.4605 -0.1239 0.0000 H 0 0 0
+ -2.2846 -1.1337 0.0000 H 0 0 0
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+ 9 12 1 0
+ 7 9 1 0
+ 1 13 1 0
+ 2 14 1 0
+ 3 15 1 0
+ 5 16 1 0
+ 7 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+132335-20-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 43 1 V2000
+ -0.2466 1.1289 -0.1073 C 0 0 0
+ 0.4512 -0.0376 -0.0645 C 0 0 0
+ 0.4827 2.4526 -0.1770 C 0 0 0
+ -1.6616 1.1435 -0.0943 C 0 0 0
+ 1.9334 -0.0723 -0.0835 C 0 0 0
+ -0.2680 -1.3199 0.0028 C 0 0 0
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+ -2.3976 -0.0594 -0.0364 C 0 0 0
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+ -1.6769 -1.3350 0.0227 C 0 0 0
+ 0.4331 -2.5300 0.0470 C 0 0 0
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+ -3.7166 2.3736 -0.1260 C 0 0 0
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+ -2.3551 -2.5544 0.0863 C 0 0 0
+ -0.2554 -3.7074 0.1086 C 0 0 0
+ -4.4367 1.1860 -0.0693 C 0 0 0
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+ -4.3440 -0.9057 0.0000 H 0 0 0
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+ 4.6453 1.8900 0.0000 H 0 0 0
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+ -5.4806 1.2146 0.0000 H 0 0 0
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+ -2.1519 -4.6332 0.0000 H 0 0 0
+ 1 2 2 0
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+ 20 35 1 0
+ 21 36 1 0
+ 22 37 1 0
+ 23 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3688-53-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.6409 1.2667 -0.0906 C 0 0 0
+ -0.7414 1.2900 -0.1267 C 0 0 0
+ 1.4194 0.1630 -0.0227 O 0 0 0
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+ 18 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+548-83-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -1.6402 0.4885 0.0099 C 0 0 0
+ -1.1315 -0.8217 -0.0274 C 0 0 0
+ -0.6896 1.6108 0.0450 C 0 0 0
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+ 20 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+148193-30-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ -0.0886 0.1398 0.0025 C 0 0 0
+ -0.4616 -1.2239 0.0015 C 0 0 0
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+ 11 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96839-34-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+60-33-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 51 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+129176-05-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ -0.6941 0.9505 -0.4950 C 0 0 1
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+116-66-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 39 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+502-65-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 96 95 1 V2000
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+ 40 96 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+578-67-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.4839 0.8911 -0.0026 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+20153-98-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 87 89 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+28124-29-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.4018 0.3861 -0.0030 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+83905-01-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+124126 1 V2000
+ 0.2188 1.4917 1.0080 C 0 0 1
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+146795-43-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -1.6085 0.0985 0.0667 C 0 0 0
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+ 18 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2855-19-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 37 1 V2000
+ -4.9741 0.3536 -0.4055 C 0 0 0
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+ -5.9518 -1.5862 0.0000 H 0 0 0
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+ 12 33 1 0
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+ 13 35 1 0
+ 13 36 1 0
+ 13 37 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+115-86-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 40 1 V2000
+ 0.0307 -1.1407 0.1899 P 0 0 0
+ -1.2725 -2.0800 0.2966 O 0 0 0
+ 0.0113 -0.0586 1.3819 O 0 0 0
+ 1.3564 -2.0466 0.3091 O 0 0 0
+ 0.0280 -0.4393 -1.1133 O 0 0 0
+ -2.3464 -1.2949 0.0188 C 0 0 0
+ -0.0389 1.1677 0.7983 C 0 0 0
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+ -3.1553 -0.8343 1.0478 C 0 0 0
+ -1.2559 1.8158 0.6467 C 0 0 0
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+ 2.7706 -0.9562 -1.2632 C 0 0 0
+ -3.7314 -0.1588 -1.5742 C 0 0 0
+ -4.2461 -0.0364 0.7628 C 0 0 0
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+ -4.5324 0.3035 -0.5467 C 0 0 0
+ -0.1409 3.6640 -0.3898 C 0 0 0
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+ -2.0053 -0.2688 0.0000 H 0 0 0
+ -3.6638 -1.6197 0.0000 H 0 0 0
+ -2.0486 1.3187 0.0000 H 0 0 0
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+ -3.2208 0.6252 0.0000 H 0 0 0
+ -4.8847 -0.7203 0.0000 H 0 0 0
+ -2.1127 3.5333 0.0000 H 0 0 0
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+ 4.7896 -0.5910 0.0000 H 0 0 0
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+ -5.2498 0.9042 0.0000 H 0 0 0
+ -0.1370 4.5997 0.0000 H 0 0 0
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+ 18 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+ 21 36 1 0
+ 22 37 1 0
+ 23 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+58-90-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ 0.0577 -1.0786 -0.0023 C 0 0 0
+ -1.2913 -0.7543 -0.0015 C 0 0 0
+ 1.0095 -0.0741 -0.0015 C 0 0 0
+ 0.5511 -2.7430 0.0030 Cl 0 0 0
+ -1.6830 0.5773 0.0000 C 0 0 0
+ -2.2283 -1.7396 -0.0028 O 0 0 0
+ 0.6159 1.2532 0.0001 C 0 0 0
+ 2.6977 -0.4785 -0.0018 Cl 0 0 0
+ -0.7291 1.5779 0.0009 C 0 0 0
+ -3.3702 0.9861 0.0004 Cl 0 0 0
+ 1.8115 2.5119 0.0011 Cl 0 0 0
+ -2.9454 -2.4936 0.0000 H 0 0 0
+ -1.0229 2.5761 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
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+ 3 7 2 0
+ 3 8 1 0
+ 5 9 2 0
+ 5 10 1 0
+ 7 11 1 0
+ 7 9 1 0
+ 6 12 1 0
+ 9 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+68299-98-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -1.5739 -0.8925 0.0221 N 0 0 0
+ -2.5039 0.0696 0.1832 C 0 0 0
+ -1.9719 -2.2410 -0.1458 O 0 0 0
+ -0.2148 -0.5579 0.0150 C 0 0 0
+ -2.8713 0.9637 -0.9730 C 0 0 0
+ -3.0452 0.2158 1.2587 O 0 0 0
+ 0.5388 -0.7342 -1.1378 C 0 0 0
+ 0.3810 -0.0436 1.1593 C 0 0 0
+ -3.8713 1.8953 -0.5557 O 0 0 0
+ 1.8799 -0.4032 -1.1421 C 0 0 0
+ 1.7221 0.2857 1.1496 C 0 0 0
+ 2.4723 0.1036 0.0009 C 0 0 0
+ 4.1580 0.5185 -0.0079 Cl 0 0 0
+ -2.2560 -3.2035 0.0000 H 0 0 0
+ -1.8678 0.9737 0.0000 H 0 0 0
+ -2.5084 1.8994 0.0000 H 0 0 0
+ 0.5449 -1.7378 0.0000 H 0 0 0
+ -0.0793 0.8482 0.0000 H 0 0 0
+ -4.6056 2.5794 0.0000 H 0 0 0
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+ 3 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+581-47-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.6939 -0.0113 -0.0061 C 0 0 0
+ -0.7899 -0.0146 -0.0072 C 0 0 0
+ 1.4095 1.1129 -0.4264 C 0 0 0
+ 1.4140 -1.1306 0.4209 C 0 0 0
+ -1.4778 -1.1587 -0.4051 C 0 0 0
+ -1.4502 1.0701 0.3758 N 0 0 0
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+ -2.8621 -1.1470 -0.4005 C 0 0 0
+ -2.7669 1.1082 0.3898 C 0 0 0
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+ -3.5131 0.0102 0.0024 C 0 0 0
+ 0.9417 1.9947 0.0000 H 0 0 0
+ 0.9504 -2.0146 0.0000 H 0 0 0
+ -0.9901 -2.0296 0.0000 H 0 0 0
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+ -3.3697 -2.0065 0.0000 H 0 0 0
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+ 3 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+89-80-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ -0.7007 0.2352 0.5927 C 0 0 0
+ 0.0894 -1.0247 0.3156 C 0 0 0
+ -0.1054 1.3763 -0.2388 C 0 0 0
+ -2.1613 0.0197 0.1912 C 0 0 0
+ 1.5960 -0.9679 0.4388 C 0 0 0
+ -0.4682 -2.0494 0.0037 O 0 0 0
+ 1.3909 1.4931 0.0563 C 0 0 0
+ -2.9677 1.2816 0.5045 C 0 0 0
+ -2.2397 -0.2765 -1.3078 C 0 0 0
+ 2.1080 0.2168 -0.3871 C 0 0 0
+ 3.6141 0.3766 -0.1704 C 0 0 0
+ -1.3425 1.1376 0.0000 H 0 0 0
+ 0.0143 2.4771 0.0000 H 0 0 0
+ -1.1650 1.6978 0.0000 H 0 0 0
+ -3.2553 -0.1512 0.0000 H 0 0 0
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+ -2.0346 1.8779 0.0000 H 0 0 0
+ -3.5640 2.2147 0.0000 H 0 0 0
+ -3.9008 0.6853 0.0000 H 0 0 0
+ -3.3101 0.0068 0.0000 H 0 0 0
+ -2.5230 -1.3469 0.0000 H 0 0 0
+ -1.1693 -0.5598 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 9 24 1 0
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+ 10 26 1 0
+ 11 27 1 0
+ 11 28 1 0
+ 11 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1635-63-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 42 1 V2000
+ 1.6635 0.8545 -1.2648 N 0 0 0
+ 2.1023 2.2483 -1.4153 C 0 0 0
+ 1.4912 0.5773 0.3862 P 0 0 0
+ 2.8731 1.0154 1.2411 N 0 0 0
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+ 3.6305 -0.2202 1.4811 C 0 0 0
+ -1.2466 0.9709 0.2641 P 0 0 0
+ -0.1960 -1.5799 -0.0201 P 0 0 0
+ -2.4788 1.8398 1.0118 N 0 0 0
+ -1.2150 1.2350 -1.3978 N 0 0 0
+ -1.2958 -0.5389 0.6186 N 0 0 0
+ -0.0790 -1.4311 -1.6924 N 0 0 0
+ -0.4746 -3.1724 0.4478 N 0 0 0
+ -3.6760 0.9892 0.9776 C 0 0 0
+ -1.5842 2.6411 -1.6088 C 0 0 0
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+ -1.9185 -3.4060 0.3113 C 0 0 0
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+ -2.6415 2.3635 0.0000 H 0 0 0
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+ -2.0931 -2.3269 0.0000 H 0 0 0
+ -2.9976 -3.5806 0.0000 H 0 0 0
+ -1.7439 -4.4851 0.0000 H 0 0 0
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+ 17 37 1 0
+ 17 38 1 0
+ 17 39 1 0
+ 18 40 1 0
+ 18 41 1 0
+ 18 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+62-50-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 0.6476 -0.5483 -0.3806 O 0 0 0
+ -0.7001 0.0161 0.0457 S 0 0 0
+ 1.6485 0.3001 0.1858 C 0 0 0
+ -1.1016 1.1787 -1.2875 C 0 0 0
+ -1.5439 -1.1268 0.0157 O 0 0 0
+ -0.3894 0.6938 1.2555 O 0 0 0
+ 3.0348 -0.2145 -0.2068 C 0 0 0
+ 2.1632 1.1863 0.0000 H 0 0 0
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+ -0.1330 1.5132 0.0000 H 0 0 0
+ -1.4361 2.1473 0.0000 H 0 0 0
+ -2.0702 0.8442 0.0000 H 0 0 0
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+ 3 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+59-89-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.5548 -0.2864 0.2093 N 0 0 0
+ 0.4280 -1.3774 0.3265 C 0 0 0
+ -0.0812 1.0844 0.4669 C 0 0 0
+ -1.7817 -0.5218 -0.1119 N 0 0 0
+ 1.6938 -0.9634 -0.4318 C 0 0 0
+ 1.2278 1.2901 -0.3033 C 0 0 0
+ -2.5749 0.3981 -0.2022 O 0 0 0
+ 2.1674 0.2843 0.0732 O 0 0 0
+ -0.4005 -1.9372 0.0000 H 0 0 0
+ 0.8675 -2.2755 0.0000 H 0 0 0
+ -0.0742 2.0843 0.0000 H 0 0 0
+ -1.0667 1.2534 0.0000 H 0 0 0
+ 1.7835 -1.9592 0.0000 H 0 0 0
+ 2.6844 -1.0994 0.0000 H 0 0 0
+ 2.0787 1.8152 0.0000 H 0 0 0
+ 0.8808 2.2279 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
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+ 5 8 1 0
+ 6 8 1 0
+ 2 9 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3333-52-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ 0.4957 0.5827 0.0000 C 0 0 0
+ -0.4957 -0.5827 0.0000 C 0 0 0
+ 1.8707 0.0571 0.0000 C 0 0 0
+ 0.2769 1.4385 -1.2492 C 0 0 0
+ 0.2769 1.4384 1.2493 C 0 0 0
+ -1.8707 -0.0571 0.0000 C 0 0 0
+ -0.2769 -1.4384 -1.2493 C 0 0 0
+ -0.2769 -1.4385 1.2492 C 0 0 0
+ 2.9318 -0.3485 0.0000 N 0 0 0
+ -2.9318 0.3485 0.0000 N 0 0 0
+ 1.1023 1.6495 0.0000 H 0 0 0
+ 0.0659 2.2639 0.0000 H 0 0 0
+ -0.5485 1.2275 0.0000 H 0 0 0
+ 1.1023 1.6495 0.0000 H 0 0 0
+ 0.0658 2.2638 0.0000 H 0 0 0
+ -0.5485 1.2273 0.0000 H 0 0 0
+ -1.1023 -1.6495 0.0000 H 0 0 0
+ -0.0658 -2.2638 0.0000 H 0 0 0
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+ -1.1023 -1.6495 0.0000 H 0 0 0
+ -0.0659 -2.2639 0.0000 H 0 0 0
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+ 5 15 1 0
+ 5 16 1 0
+ 7 17 1 0
+ 7 18 1 0
+ 7 19 1 0
+ 8 20 1 0
+ 8 21 1 0
+ 8 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+159394-73-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 1.3367 -0.3746 0.0071 C 0 0 0
+ 2.1800 -1.4895 0.0064 C 0 0 0
+ 1.8877 0.9096 0.0039 C 0 0 0
+ -0.1259 -0.5527 0.0049 C 0 0 0
+ 3.5478 -1.3150 0.0027 C 0 0 0
+ 3.2579 1.0684 0.0003 C 0 0 0
+ -0.9335 0.5214 0.0055 C 0 0 0
+ 4.0862 -0.0399 -0.0003 C 0 0 0
+ -2.3947 0.3436 0.0033 C 0 0 0
+ 5.5557 0.1390 -0.0038 N 0 3 0
+ -3.2357 1.4617 0.0039 C 0 0 0
+ -2.9430 -0.9440 -0.0052 C 0 0 0
+ 6.0328 1.2596 -0.0065 O 0 0 0
+ 6.2877 -0.8345 -0.0040 O 0 5 0
+ -4.5915 1.2962 0.0020 C 0 0 0
+ -4.2985 -1.1086 -0.0072 C 0 0 0
+ -5.1390 0.0095 -0.0007 C 0 0 0
+ -6.5605 -0.1635 -0.0028 C 0 0 0
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+ -0.5345 -1.5124 0.0000 H 0 0 0
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+ -0.5249 1.4811 0.0000 H 0 0 0
+ -2.8274 2.4215 0.0000 H 0 0 0
+ -2.3163 -1.7778 0.0000 H 0 0 0
+ -5.2186 2.1297 0.0000 H 0 0 0
+ -4.7073 -2.0682 0.0000 H 0 0 0
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+ 6 24 1 0
+ 7 25 1 0
+ 11 26 1 0
+ 12 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1982-67-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ 2.2841 -0.1110 0.0156 S 0 0 0
+ 0.7472 0.5986 -0.6362 C 0 0 0
+ 3.6327 0.8222 -0.7595 C 0 0 0
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+ 6 19 1 0
+ 7 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+ 10 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+18829-55-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ 0.7769 -0.8377 -0.1657 C 0 0 0
+ -0.5317 -0.4819 0.4915 C 0 0 0
+ 1.8567 0.1504 0.2801 C 0 0 0
+ -1.5923 -0.1730 -0.2574 C 0 0 0
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+ 5 16 1 0
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+ 7 18 1 0
+ 7 19 1 0
+ 7 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+820-75-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.1123 -0.2863 0.0000 N 0 0 0
+ -0.9839 0.6857 0.0000 C 0 0 0
+ 1.3909 0.1399 0.0000 C 0 0 0
+ -2.3024 -0.0441 0.0000 C 0 0 0
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+ 9 11 2 0
+ 1 12 1 0
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+ 2 14 1 0
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+ 7 16 1 0
+ 10 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+41044-12-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 50 1 V2000
+ 2.7907 -0.5912 2.3047 C 0 0 0
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+ 26 47 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+19600-63-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -2.5097 -0.0312 -0.5639 C 0 0 0
+ -3.7217 -0.7285 0.0573 C 0 0 0
+ -3.4032 0.6380 0.3283 O 0 0 0
+ -1.2438 -0.4386 0.1925 C 0 0 0
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+ 9 22 1 0
+ 9 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+102-28-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.1133 0.5706 -0.2925 C 0 0 0
+ 0.5548 -0.6413 -0.3936 C 0 0 0
+ 0.5784 1.7138 0.0872 C 0 0 0
+ -1.4811 0.6423 -0.5783 N 0 0 0
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+ -3.8007 -0.1813 -0.3333 C 0 0 0
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+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+15481-70-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 21 1 V2000
+ -6.1745 -0.6863 -0.1693 C 0 0 0
+ -7.0517 0.3092 -0.5766 C 0 0 0
+ -5.0148 -0.3481 0.5133 C 0 0 0
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+ -4.1296 -1.3467 0.9254 N 0 0 0
+ -5.6104 1.9740 0.3801 C 0 0 0
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+ 10 22 1 0
+ 11 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4350-09-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -1.1439 0.3033 0.2430 C 0 0 0
+ -2.0461 1.3150 -0.1306 C 0 0 0
+ 0.1539 0.9606 0.4154 C 0 0 0
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+ 12 25 1 0
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+ 14 27 1 0
+ 15 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13345-23-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 37 1 V2000
+ -0.0122 -0.4025 -0.0019 C 0 0 0
+ -1.4149 -0.3021 -0.0015 C 0 0 0
+ 0.7722 0.7647 -0.0005 C 0 0 0
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+ -4.0265 2.2788 0.0017 O 0 0 0
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+ 20 32 1 0
+ 21 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+133-18-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 34 1 V2000
+ 2.7401 -0.1478 0.1857 C 0 0 0
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+ 3.6346 0.8888 -0.1254 C 0 0 0
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+ 18 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2531-84-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 0.4061 -0.3549 0.0013 C 0 0 0
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+ 1.0600 0.8981 0.0004 C 0 0 0
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+ 3.1717 -0.2269 0.0018 C 0 0 0
+ -3.8276 -0.3665 0.0004 C 0 0 0
+ 4.6779 -0.1791 0.0015 C 0 0 0
+ 0.6836 -2.4613 0.0000 H 0 0 0
+ -1.2526 -2.5000 0.0000 H 0 0 0
+ 2.9613 1.8578 0.0000 H 0 0 0
+ 0.7927 3.0131 0.0000 H 0 0 0
+ 3.0898 -2.3389 0.0000 H 0 0 0
+ -1.5798 2.9658 0.0000 H 0 0 0
+ -3.7005 1.7249 0.0000 H 0 0 0
+ -3.6616 -2.4735 0.0000 H 0 0 0
+ -4.8747 -0.3750 0.0000 H 0 0 0
+ 4.7111 -1.2257 0.0000 H 0 0 0
+ 5.7245 -0.1459 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 9 20 1 0
+ 10 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 15 26 1 0
+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+28166-06-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.9946 -0.2319 -0.0034 C 0 0 0
+ -0.1355 -0.9825 -0.0036 C 0 0 0
+ 0.9300 1.1637 -0.0009 C 0 0 0
+ 2.3147 -0.9011 0.0003 N 0 3 0
+ -1.4458 -0.3019 -0.0011 C 0 0 0
+ -0.2886 1.8477 0.0016 C 0 0 0
+ 2.0798 1.8730 -0.0004 F 0 0 0
+ 2.3810 -2.1173 0.0032 O 0 0 0
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+ -1.4662 1.1746 0.0016 C 0 0 0
+ -2.5580 -0.9881 -0.0016 N 0 0 0
+ -3.5474 -0.4547 0.0003 N 0 3 0
+ -4.5368 0.0786 0.0023 N 0 5 0
+ -0.0810 -1.9985 0.0000 H 0 0 0
+ -0.2926 2.8652 0.0000 H 0 0 0
+ -2.3498 1.6792 0.0000 H 0 0 0
+ 1 2 1 0
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+ 5 10 1 0
+ 5 11 1 0
+ 11 12 2 0
+ 12 13 2 0
+ 6 10 2 0
+ 2 14 1 0
+ 6 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+126983-61-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.6824 0.4776 0.0034 C 0 0 0
+ -1.4459 -0.7115 0.0025 C 0 0 0
+ 0.7123 0.3555 0.0021 C 0 0 0
+ -1.5413 1.5471 0.0002 N 0 0 0
+ -2.8553 -0.2939 0.0041 C 0 0 0
+ -0.7945 -1.9405 0.0000 C 0 0 0
+ 1.2851 -0.9250 0.0000 C 0 0 0
+ 1.5813 1.5489 0.0024 C 0 0 0
+ -2.8496 1.1141 -0.0030 C 0 0 0
+ -4.0718 -0.9682 0.0037 C 0 0 0
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+ -1.6053 -3.2108 -0.0004 C 0 0 0
+ 2.7621 -1.0509 -0.0014 C 0 0 0
+ 3.0401 1.3937 0.0005 C 0 0 0
+ 1.0879 2.6605 0.0039 O 0 0 0
+ -4.0774 1.7729 -0.0069 C 0 0 0
+ -5.2048 -0.2950 0.0051 N 0 0 0
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+ -5.2363 1.0267 -0.0094 C 0 0 0
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+ -1.2457 2.5476 0.0000 H 0 0 0
+ -4.0874 -2.0113 0.0000 H 0 0 0
+ -2.4847 -2.6495 0.0000 H 0 0 0
+ -2.1666 -4.0902 0.0000 H 0 0 0
+ -0.7259 -3.7721 0.0000 H 0 0 0
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+ -4.1189 2.8153 0.0000 H 0 0 0
+ -6.1580 1.5153 0.0000 H 0 0 0
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+ 4.5126 1.7648 0.0000 H 0 0 0
+ 1 2 2 0
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+ 12 26 1 0
+ 12 27 1 0
+ 14 28 1 0
+ 16 29 1 0
+ 20 30 1 0
+ 22 31 1 0
+ 22 32 1 0
+ 22 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91423-46-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 39 1 V2000
+ 2.8344 -0.2810 -0.0428 C 0 0 0
+ 1.6739 0.3164 0.2819 C 0 0 0
+ 4.0089 0.2673 0.3443 O 0 0 0
+ 0.4461 -0.2568 -0.1228 C 0 0 0
+ 5.0447 -0.5871 -0.1450 C 0 0 0
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+ -1.9485 -0.2237 -0.1975 C 0 0 0
+ 7.5159 -0.9356 -0.2631 C 0 0 0
+ 6.5646 1.2858 -0.2959 O 0 0 0
+ -3.1226 0.3807 0.1311 C 0 0 0
+ 8.7882 -0.4068 0.1159 O 0 0 0
+ -4.3457 -0.1903 -0.2720 C 0 0 0
+ -5.5164 0.4124 0.0556 C 0 0 0
+ -6.7852 -0.1799 -0.3626 C 0 0 0
+ -7.9376 0.4133 -0.0401 C 0 0 0
+ -9.2460 -0.1974 -0.4714 C 0 0 0
+ -10.0880 -0.5240 0.7637 C 0 0 0
+ 2.8149 -1.2878 0.0000 H 0 0 0
+ 1.6933 1.3232 0.0000 H 0 0 0
+ 0.4266 -1.2636 0.0000 H 0 0 0
+ 4.2867 -1.2501 0.0000 H 0 0 0
+ 5.5765 -1.4423 0.0000 H 0 0 0
+ -0.7068 1.3536 0.0000 H 0 0 0
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+ -1.9680 -1.2305 0.0000 H 0 0 0
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+ 8.0477 -1.7908 0.0000 H 0 0 0
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+ -3.1032 1.3875 0.0000 H 0 0 0
+ 9.7181 -0.0203 0.0000 H 0 0 0
+ -4.3652 -1.1971 0.0000 H 0 0 0
+ -5.4969 1.4192 0.0000 H 0 0 0
+ -6.8046 -1.1867 0.0000 H 0 0 0
+ -7.9181 1.4201 0.0000 H 0 0 0
+ -9.3779 -1.1958 0.0000 H 0 0 0
+ -8.4339 -0.7929 0.0000 H 0 0 0
+ -10.4522 0.4149 0.0000 H 0 0 0
+ -11.0269 -0.8882 0.0000 H 0 0 0
+ -9.7238 -1.4629 0.0000 H 0 0 0
+ 1 2 2 0
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+ 14 33 1 0
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+ 16 35 1 0
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+ 18 39 1 0
+ 18 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+81424-67-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 0.5113 -0.3646 0.3335 N 0 0 0
+ -0.5868 -0.1308 0.8057 O 0 0 0
+ 1.3549 0.6490 0.0552 C 0 0 0
+ 0.8850 -1.6373 0.0944 C 0 0 0
+ -1.6380 0.0741 -0.0066 C 0 0 0
+ 1.0461 1.9055 0.4325 N 0 0 0
+ 2.3942 0.4299 -0.5361 O 0 0 0
+ 0.6950 -2.6904 1.1555 C 0 0 0
+ 1.3743 -1.9350 -0.9747 O 0 0 0
+ -2.8531 0.3327 0.5160 N 0 0 0
+ -1.4926 0.0261 -1.2124 O 0 0 0
+ 1.9631 3.0073 0.1300 C 0 0 0
+ -3.9987 0.5561 -0.3694 C 0 0 0
+ 0.2093 2.0984 0.0000 H 0 0 0
+ -0.1501 -2.5379 0.0000 H 0 0 0
+ 0.5425 -3.5355 0.0000 H 0 0 0
+ 1.5401 -2.8429 0.0000 H 0 0 0
+ -2.6815 1.1741 0.0000 H 0 0 0
+ 2.6231 2.4580 0.0000 H 0 0 0
+ 2.5124 3.6673 0.0000 H 0 0 0
+ 1.3031 3.5566 0.0000 H 0 0 0
+ -3.8343 1.3989 0.0000 H 0 0 0
+ -4.8415 0.7205 0.0000 H 0 0 0
+ -4.1631 -0.2867 0.0000 H 0 0 0
+ 1 2 1 0
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+ 8 17 1 0
+ 10 18 1 0
+ 12 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+709-49-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.2284 -2.0242 -0.0014 N 0 3 0
+ -0.3523 -3.0949 0.0031 O 0 5 0
+ 1.4459 -1.9918 -0.0092 O 0 0 0
+ -0.5456 -0.7625 -0.0034 C 0 0 0
+ -1.9271 -0.7993 -0.0002 C 0 0 0
+ 0.1138 0.4533 -0.0028 C 0 0 0
+ -2.6501 0.3792 -0.0022 C 0 0 0
+ 2.2080 0.5095 0.0019 I 0 0 0
+ -0.6096 1.6318 -0.0047 C 0 0 0
+ -4.1298 0.3396 0.0017 N 0 3 0
+ -1.9915 1.5944 -0.0073 C 0 0 0
+ -4.7669 1.3777 0.0000 O 0 0 0
+ -4.7103 -0.7312 0.0066 O 0 5 0
+ -2.4214 -1.7107 0.0000 H 0 0 0
+ -0.1156 2.5434 0.0000 H 0 0 0
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+ 10 7 1 0
+ 11 7 2 0
+ 12 10 2 0
+ 13 10 1 0
+ 9 11 1 0
+ 5 14 1 0
+ 9 15 1 0
+ 11 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+316-14-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.2890 -0.2781 -0.0021 C 0 0 0
+ -1.7174 -0.6251 -0.0016 C 0 0 0
+ 0.0890 1.1362 -0.0005 C 0 0 0
+ 0.6829 -1.2650 0.0016 C 0 0 0
+ -2.6780 0.4081 0.0005 C 0 0 0
+ -2.1322 -1.9579 -0.0027 C 0 0 0
+ 1.4311 1.5001 -0.0014 C 0 0 0
+ -0.9591 2.1551 0.0016 C 0 0 0
+ 2.0336 -0.9049 0.0015 C 0 0 0
+ -2.2597 1.8060 0.0016 C 0 0 0
+ -4.0400 0.0750 0.0011 C 0 0 0
+ -3.4768 -2.2528 -0.0017 C 0 0 0
+ 2.4155 0.5094 -0.0038 C 0 0 0
+ -0.5796 3.6135 0.0038 C 0 0 0
+ 3.0490 -1.8820 0.0061 C 0 0 0
+ -4.4219 -1.2348 -0.0005 C 0 0 0
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+ -1.4237 -2.7300 0.0000 H 0 0 0
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+ -2.9901 2.5575 0.0000 H 0 0 0
+ -4.7646 0.8321 0.0000 H 0 0 0
+ -3.7898 -3.2529 0.0000 H 0 0 0
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+ -0.3157 4.6277 0.0000 H 0 0 0
+ -1.5938 3.8774 0.0000 H 0 0 0
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+ -5.4417 -1.4760 0.0000 H 0 0 0
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+ 5.1017 -2.2268 0.0000 H 0 0 0
+ 5.7321 0.1047 0.0000 H 0 0 0
+ 1 2 2 0
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+ 14 26 1 0
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+ 14 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96-09-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ 1.6128 0.4206 -0.5664 C 0 0 0
+ 0.1501 0.1925 -0.2848 C 0 0 0
+ 2.3724 0.5507 0.7553 C 0 0 0
+ 2.3772 -0.6533 -0.0145 O 0 0 0
+ -0.7069 1.2703 -0.1650 C 0 0 0
+ -0.3358 -1.0950 -0.1518 C 0 0 0
+ -2.0488 1.0611 0.0934 C 0 0 0
+ -1.6774 -1.3041 0.1065 C 0 0 0
+ -2.5335 -0.2258 0.2320 C 0 0 0
+ 1.4473 1.4321 0.0000 H 0 0 0
+ 3.3956 0.6113 0.0000 H 0 0 0
+ 2.2554 1.5690 0.0000 H 0 0 0
+ -0.3342 2.2251 0.0000 H 0 0 0
+ 0.3105 -1.8905 0.0000 H 0 0 0
+ -2.6954 1.8564 0.0000 H 0 0 0
+ -2.0505 -2.2588 0.0000 H 0 0 0
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+ 1 10 1 0
+ 3 11 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+74367-78-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.7741 1.1956 -0.1043 C 0 0 0
+ -1.4434 -0.0034 0.0561 C 0 0 0
+ 0.5697 1.1991 -0.4276 C 0 0 0
+ -1.4980 2.4756 0.0643 N 0 3 0
+ -0.7688 -1.1987 -0.1070 C 0 0 0
+ 1.2446 0.0035 -0.5907 C 0 0 0
+ -0.9083 3.5320 -0.0769 O 0 0 0
+ -2.6834 2.4726 0.3443 O 0 5 0
+ 0.5754 -1.1952 -0.4304 C 0 0 0
+ -1.4855 -2.4824 0.0642 N 0 3 0
+ 2.7099 0.0072 -0.9428 C 0 0 0
+ -0.8910 -3.5357 -0.0795 O 0 0 0
+ -2.6698 -2.4854 0.3488 O 0 5 0
+ 3.6913 0.0074 0.5697 Cl 0 0 0
+ -2.4622 -0.0058 0.0000 H 0 0 0
+ 1.0822 2.0796 0.0000 H 0 0 0
+ 1.0923 -2.0731 0.0000 H 0 0 0
+ 3.2184 0.8900 0.0000 H 0 0 0
+ 2.1990 0.8886 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
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+ 10 13 1 0
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+ 6 9 2 0
+ 2 15 1 0
+ 3 16 1 0
+ 9 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1013-96-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.4840 -0.6339 -0.0089 C 0 0 0
+ -1.6580 0.1255 -0.0295 C 0 0 0
+ 0.8279 0.0327 0.0128 C 0 0 0
+ -0.5631 -2.0304 -0.0032 C 0 0 0
+ -2.8835 -0.5066 -0.0493 C 0 0 0
+ -1.5855 1.6039 -0.0296 N 0 3 0
+ 1.9584 -0.7034 0.0327 C 0 0 0
+ -1.7959 -2.6474 -0.0179 C 0 0 0
+ -2.9533 -1.8887 -0.0489 C 0 0 0
+ -2.2782 2.2477 0.7380 O 0 0 0
+ -0.8330 2.1767 -0.7972 O 0 5 0
+ 3.2619 -0.0411 0.0543 C 0 0 0
+ 4.3923 -0.7771 0.0741 O 0 0 0
+ 3.3270 1.1734 0.0544 O 0 0 0
+ 0.8833 1.0673 0.0000 H 0 0 0
+ 0.3026 -2.5996 0.0000 H 0 0 0
+ -3.7543 0.0547 0.0000 H 0 0 0
+ 1.9030 -1.7380 0.0000 H 0 0 0
+ -1.8561 -3.6817 0.0000 H 0 0 0
+ -3.8770 -2.3579 0.0000 H 0 0 0
+ 5.2605 -1.3424 0.0000 H 0 0 0
+ 1 2 2 0
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+ 2 6 1 0
+ 3 7 2 0
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+ 8 9 1 0
+ 3 15 1 0
+ 4 16 1 0
+ 5 17 1 0
+ 7 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+ 13 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16430-32-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ -0.0663 0.0011 -0.4040 C 0 0 0
+ 0.6079 -1.2049 -0.2227 C 0 0 0
+ 0.6142 1.2038 -0.2223 C 0 0 0
+ -1.5204 0.0049 -0.8000 C 0 0 0
+ 2.0246 -1.2085 0.1568 C 0 0 0
+ -0.0503 -2.4414 -0.3979 C 0 0 0
+ 2.0307 1.2001 0.1572 C 0 0 0
+ -0.0376 2.4436 -0.3971 C 0 0 0
+ -2.3471 0.0035 0.3936 O 0 0 0
+ 2.7051 -0.0062 0.3385 C 0 0 0
+ 2.6765 -2.4483 0.3326 C 0 0 0
+ 0.6363 -3.5976 -0.2129 C 0 0 0
+ 2.6890 2.4362 0.3334 C 0 0 0
+ 0.6549 3.5964 -0.2117 C 0 0 0
+ -3.6849 0.0063 0.2835 C 0 0 0
+ 1.9841 -3.6011 0.1482 C 0 0 0
+ 2.0026 3.5928 0.1493 C 0 0 0
+ -4.5429 0.0049 1.5224 C 0 0 0
+ -4.2011 0.0100 -0.8089 O 0 0 0
+ -1.0013 0.9016 0.0000 H 0 0 0
+ -2.0387 0.9021 0.0000 H 0 0 0
+ -1.0862 -2.4656 0.0000 H 0 0 0
+ -1.0733 2.4731 0.0000 H 0 0 0
+ 3.7412 -0.0089 0.0000 H 0 0 0
+ 3.7122 -2.4777 0.0000 H 0 0 0
+ 0.1226 -4.4974 0.0000 H 0 0 0
+ 3.7249 2.4602 0.0000 H 0 0 0
+ 0.1458 4.4989 0.0000 H 0 0 0
+ 2.4932 -4.5035 0.0000 H 0 0 0
+ 2.5165 4.4925 0.0000 H 0 0 0
+ -4.5446 1.0410 0.0000 H 0 0 0
+ -5.5790 0.0032 0.0000 H 0 0 0
+ -4.5412 -1.0312 0.0000 H 0 0 0
+ 1 2 2 0
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+ 12 26 1 0
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+ 14 28 1 0
+ 16 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+ 18 32 1 0
+ 18 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2851-80-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ -4.9450 0.3452 -0.0011 C 0 0 0
+ -3.4653 0.0594 -0.0015 C 0 0 0
+ -2.5597 1.1053 -0.0003 C 0 0 0
+ -3.0144 -1.2485 0.0027 C 0 0 0
+ -1.2054 0.8458 -0.0002 C 0 0 0
+ -1.6617 -1.5173 0.0028 C 0 0 0
+ -0.7419 -0.4668 -0.0014 C 0 0 0
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+ -4.7470 1.3703 0.0000 H 0 0 0
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+ -5.1430 -0.6799 0.0000 H 0 0 0
+ -2.9019 2.0917 0.0000 H 0 0 0
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+ 2 1 1 0
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+ 5 3 1 0
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+ 14 12 1 0
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+ 6 7 1 0
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+ 6 21 1 0
+ 8 22 1 0
+ 8 23 1 0
+ 11 24 1 0
+ 12 25 1 0
+ 13 26 1 0
+ 15 27 1 0
+ 15 28 1 0
+ 15 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+542-75-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 0.0435 -0.3479 -0.4059 C 0 0 0
+ -1.2852 -0.9495 -0.0272 C 0 0 0
+ 1.0655 -0.4487 0.4101 C 0 0 0
+ -2.5365 0.3472 0.0339 Cl 0 0 0
+ 2.5962 0.2443 -0.0261 Cl 0 0 0
+ -0.1480 0.8135 0.0000 H 0 0 0
+ -2.2198 -1.6651 0.0000 H 0 0 0
+ -0.6807 -1.9595 0.0000 H 0 0 0
+ 1.2570 -1.6101 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 2 4 1 0
+ 3 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1516-21-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -1.3111 -0.2615 0.0022 C 0 0 0
+ -0.5955 -1.4794 0.0011 C 0 0 0
+ -0.6054 0.9625 0.0022 C 0 0 0
+ -2.6439 -0.2670 -0.0022 N 0 0 0
+ 0.7664 -1.4638 -0.0001 C 0 0 0
+ 0.7562 0.9582 0.0011 C 0 0 0
+ -3.2573 0.7852 -0.0012 O 0 0 0
+ 1.4547 -0.2501 0.0000 C 0 0 0
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+ -1.1039 -2.3797 0.0000 H 0 0 0
+ -1.1212 1.8586 0.0000 H 0 0 0
+ 1.2919 -2.3543 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 4 7 2 0
+ 5 8 2 0
+ 8 9 1 0
+ 9 10 1 0
+ 6 8 1 0
+ 2 11 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 10 15 1 0
+ 10 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2185-92-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ -1.4749 -0.5413 -0.0517 C 0 0 0
+ -2.5903 0.4359 -0.0365 C 0 0 0
+ -0.8175 -0.8708 1.1321 C 0 0 0
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+ -3.9057 -0.0012 0.1609 C 0 0 0
+ -2.3338 1.7930 -0.2127 C 0 0 0
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+ -0.0452 -2.0465 -1.2575 C 0 0 0
+ -4.9423 0.9209 0.1740 C 0 0 0
+ -4.1729 -1.3577 0.3441 N 0 0 0
+ -3.3754 2.6990 -0.1973 C 0 0 0
+ 0.6076 -2.3655 -0.0802 C 0 0 0
+ -4.6753 2.2644 -0.0073 C 0 0 0
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+ -0.2396 -0.0121 0.0000 H 0 0 0
+ -1.8646 -1.8175 0.0000 H 0 0 0
+ -1.3560 2.1324 0.0000 H 0 0 0
+ 0.9996 -1.1000 0.0000 H 0 0 0
+ -0.6181 -2.9085 0.0000 H 0 0 0
+ -5.9236 0.5916 0.0000 H 0 0 0
+ -5.1524 -1.6922 0.0000 H 0 0 0
+ -3.3934 -2.0387 0.0000 H 0 0 0
+ -3.1732 3.7141 0.0000 H 0 0 0
+ 1.3858 -3.0480 0.0000 H 0 0 0
+ -5.4520 2.9486 0.0000 H 0 0 0
+ 10.9561 0.7504 0.0000 H 0 0 0
+ 1 2 1 0
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+ 2 5 1 0
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+ 4 8 2 0
+ 5 9 2 0
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+ 8 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+628-94-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ 3.1335 0.0362 -0.0013 C 0 0 0
+ 1.7877 0.7144 -0.0001 C 0 0 0
+ 4.2606 0.7753 -0.0006 N 0 0 0
+ 3.2024 -1.1746 0.0023 O 0 0 0
+ 0.6832 -0.3443 -0.0012 C 0 0 0
+ -0.6832 0.3443 0.0000 C 0 0 0
+ -1.7877 -0.7144 -0.0011 C 0 0 0
+ -3.1335 -0.0362 0.0000 C 0 0 0
+ -4.2606 -0.7753 -0.0006 N 0 0 0
+ -3.2024 1.1746 0.0016 O 0 0 0
+ 2.4072 1.6598 0.0000 H 0 0 0
+ 0.9184 1.4367 0.0000 H 0 0 0
+ 5.2700 0.2667 0.0000 H 0 0 0
+ 4.1964 1.9037 0.0000 H 0 0 0
+ 0.0637 -1.2897 0.0000 H 0 0 0
+ 1.5525 -1.0666 0.0000 H 0 0 0
+ -0.0637 1.2897 0.0000 H 0 0 0
+ -1.5525 1.0666 0.0000 H 0 0 0
+ -2.4072 -1.6598 0.0000 H 0 0 0
+ -0.9184 -1.4367 0.0000 H 0 0 0
+ -5.2700 -0.2667 0.0000 H 0 0 0
+ -4.1964 -1.9037 0.0000 H 0 0 0
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+ 5 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+ 7 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+65-45-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.1454 -0.2962 -0.0175 C 0 0 0
+ 0.5346 0.9282 0.0288 C 0 0 0
+ 0.5815 -1.4886 -0.0604 C 0 0 0
+ -1.6205 -0.3263 -0.0147 C 0 0 0
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+ -0.1604 2.0924 0.0702 O 0 0 0
+ 1.9589 -1.4539 -0.0570 C 0 0 0
+ -2.2998 -0.1717 -1.1685 N 0 0 0
+ -2.2233 -0.4904 1.0284 O 0 0 0
+ 2.6276 -0.2414 -0.0112 C 0 0 0
+ 0.0853 -2.3989 0.0000 H 0 0 0
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+ -0.6918 2.9826 0.0000 H 0 0 0
+ 2.4972 -2.3399 0.0000 H 0 0 0
+ -2.6060 0.8188 0.0000 H 0 0 0
+ -3.0045 -0.9321 0.0000 H 0 0 0
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+ 5 10 2 0
+ 7 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+115453-71-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 2.2213 -0.4292 -0.3163 C 0 0 1
+ 0.8774 0.2372 -0.0152 C 0 0 0
+ 3.3411 0.5128 0.0440 C 0 0 0
+ 2.3448 -1.6614 0.4738 N 0 0 0
+ -0.4704 -0.8967 -0.4489 S 0 0 0
+ 3.8165 1.3717 -0.8715 O 0 0 0
+ 3.8109 0.4951 1.1570 O 0 0 0
+ -1.8586 0.0972 -0.0131 C 0 0 0
+ -3.0835 -0.3704 -0.1775 C 0 0 0
+ -4.4512 0.6088 0.2519 Cl 0 0 0
+ 3.2381 -0.8421 0.0000 H 0 0 0
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+ 0.0628 0.9726 0.0000 H 0 0 0
+ 1.4538 -2.3022 0.0000 H 0 0 0
+ 3.3452 -2.1126 0.0000 H 0 0 0
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+ -1.7181 1.1857 0.0000 H 0 0 0
+ -3.2240 -1.4589 0.0000 H 0 0 0
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+ 1 11 1 0
+ 2 12 1 0
+ 2 13 1 0
+ 4 14 1 0
+ 4 15 1 0
+ 6 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+33448-26-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ -2.2802 0.5708 0.0735 C 0 0 0
+ -3.1266 -0.3654 0.6903 C 0 0 0
+ -0.9918 0.2170 -0.3617 C 0 0 0
+ -2.7374 1.8989 -0.1191 C 0 0 0
+ -2.6630 -1.7839 0.8997 C 0 0 0
+ -4.3682 0.0138 1.0988 C 0 0 0
+ -0.4873 -1.1902 -0.1711 C 0 0 0
+ -0.2004 1.1505 -0.9561 C 0 0 0
+ -4.0273 2.2524 0.3113 C 0 0 0
+ -1.8916 2.8358 -0.7372 C 0 0 0
+ -1.6704 -2.1614 -0.2028 C 0 0 0
+ -4.8153 1.3208 0.9148 C 0 0 0
+ -0.6482 2.4576 -1.1410 C 0 0 0
+ -1.1864 -3.5301 0.0218 N 0 0 0
+ -0.8800 -4.0918 -1.3005 C 0 0 0
+ 10.8994 0.3365 0.3305 Cl 0 0 0
+ -3.6611 -1.8734 0.0000 H 0 0 0
+ -2.7998 -2.7766 0.0000 H 0 0 0
+ -5.0649 -0.7064 0.0000 H 0 0 0
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+ -4.3240 3.2095 0.0000 H 0 0 0
+ -2.1595 3.8014 0.0000 H 0 0 0
+ -2.3873 -2.8616 0.0000 H 0 0 0
+ -5.8000 1.5063 0.0000 H 0 0 0
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+ -2.1015 -3.9384 0.0000 H 0 0 0
+ -1.7597 -4.5717 0.0000 H 0 0 0
+ -0.4001 -4.9715 0.0000 H 0 0 0
+ -0.0003 -3.6119 0.0000 H 0 0 0
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+ 13 27 1 0
+ 14 28 1 0
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+ 15 30 1 0
+ 15 31 1 0
+ 16 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+142129-81-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 22 1 V2000
+ -2.1381 0.7204 -0.1918 C 0 0 2
+ -2.1031 -0.7670 0.1944 C 0 0 2
+ -0.7991 1.4403 -0.3853 C 0 0 1
+ -1.5392 1.5144 0.8346 O 0 0 0
+ -0.7341 -1.4290 0.3790 C 0 0 1
+ -1.4765 -1.5327 -0.8372 O 0 0 0
+ 0.4954 0.6980 -0.1846 C 0 0 0
+ 0.5296 -0.6334 0.1698 C 0 0 0
+ 1.6904 1.3845 -0.3642 C 0 0 0
+ 1.6914 -1.2486 0.3361 N 0 0 0
+ 2.8827 0.7044 -0.1804 C 0 0 0
+ 2.8422 -0.6311 0.1746 C 0 0 0
+ -3.0920 1.0274 0.0000 H 0 0 0
+ -3.0428 -1.1150 0.0000 H 0 0 0
+ -0.4932 2.3946 0.0000 H 0 0 0
+ -0.3902 -2.3702 0.0000 H 0 0 0
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+ 1 13 1 0
+ 2 14 1 0
+ 3 15 1 0
+ 5 16 1 0
+ 9 17 1 0
+ 11 18 1 0
+ 12 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+166664-83-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -0.9008 0.5442 0.0039 C 0 0 0
+ -0.7517 -0.8645 0.0035 C 0 0 0
+ 0.2109 1.3533 0.0028 C 0 0 0
+ -2.2668 0.7884 -0.0001 N 0 0 0
+ 0.4532 -1.4187 0.0017 N 0 0 0
+ -1.9965 -1.3885 0.0048 N 0 0 0
+ 1.4758 0.7371 0.0013 C 0 0 0
+ -2.8888 -0.4268 -0.0027 C 0 0 0
+ -2.9177 2.1009 -0.0009 C 0 0 0
+ 1.5633 -0.6788 0.0002 C 0 0 0
+ 2.6572 1.4995 -0.0002 C 0 0 0
+ -4.2501 -0.6150 -0.0066 N 0 0 0
+ 2.7684 -1.2631 -0.0019 N 0 0 0
+ 3.8527 0.8365 -0.0018 C 0 0 0
+ 3.8722 -0.5555 -0.0038 C 0 0 0
+ 0.1204 2.3800 0.0000 H 0 0 0
+ -1.9943 2.5588 0.0000 H 0 0 0
+ -3.3756 3.0243 0.0000 H 0 0 0
+ -3.8411 1.6430 0.0000 H 0 0 0
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+ -4.8828 0.1986 0.0000 H 0 0 0
+ -4.6383 -1.5698 0.0000 H 0 0 0
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+ 4.7800 -1.0436 0.0000 H 0 0 0
+ 1 2 2 0
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+ 9 17 1 0
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+ 9 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+18234-46-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ -0.6731 -0.5947 -0.0020 C 0 0 0
+ -1.9146 0.2001 -0.0010 C 0 0 0
+ 0.5546 0.1077 -0.0009 C 0 0 0
+ -1.0457 -1.9363 0.0016 C 0 0 0
+ -3.0094 -0.7792 -0.0020 C 0 0 0
+ -1.8174 1.5681 0.0005 C 0 0 0
+ 0.5287 1.4564 0.0010 C 0 0 0
+ 1.8654 -0.6358 -0.0013 C 0 0 0
+ -2.4153 -2.0509 0.0047 C 0 0 0
+ -4.3860 -0.4974 -0.0015 C 0 0 0
+ -0.6152 2.1499 0.0011 O 0 0 0
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+ -4.7703 0.6559 -0.0002 O 0 0 0
+ 4.2307 -0.1215 0.0000 C 0 0 0
+ 5.3686 0.8665 0.0013 C 0 0 0
+ 4.4606 -1.3077 -0.0012 O 0 0 0
+ -0.3796 -2.7406 0.0000 H 0 0 0
+ -2.6819 2.1539 0.0000 H 0 0 0
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+ 1.2508 -1.4801 0.0000 H 0 0 0
+ 2.6348 -1.3419 0.0000 H 0 0 0
+ -2.9388 -2.9545 0.0000 H 0 0 0
+ -5.0789 -1.2787 0.0000 H 0 0 0
+ 6.0533 0.0780 0.0000 H 0 0 0
+ 6.1571 1.5512 0.0000 H 0 0 0
+ 4.6839 1.6550 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 5 1 0
+ 2 6 2 0
+ 3 7 2 0
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+ 4 9 1 0
+ 5 10 1 0
+ 6 11 1 0
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+ 8 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 10 23 1 0
+ 15 24 1 0
+ 15 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4812-40-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 0.3430 0.0281 -0.0600 N 0 0 0
+ -0.7113 0.8821 0.1212 C 0 0 0
+ 1.4587 0.6833 0.3269 C 0 0 0
+ 0.2733 -1.3427 -0.5720 C 0 0 0
+ -0.2040 2.0289 0.6122 C 0 0 0
+ -2.1355 0.5994 -0.1672 N 0 3 0
+ 1.1239 1.8792 0.7277 N 0 0 0
+ 2.8584 0.1255 0.3006 C 0 0 0
+ -0.0714 -2.2977 0.5727 C 0 0 0
+ -2.6487 -0.4252 0.2456 O 0 0 0
+ -2.7941 1.3913 -0.8173 O 0 5 0
+ 3.4626 0.4143 -0.9618 O 0 0 0
+ -0.1394 -3.6348 0.0733 O 0 0 0
+ 0.9690 -2.0192 0.0000 H 0 0 0
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+ -0.6870 2.8705 0.0000 H 0 0 0
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+ -0.1887 -4.6039 0.0000 H 0 0 0
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+ 4 15 1 0
+ 5 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+14698-29-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.4013 0.7493 0.1224 C 0 0 0
+ -0.1743 -0.6306 -0.0264 C 0 0 0
+ 0.6626 1.6202 0.2374 N 0 0 0
+ -1.7073 1.2248 0.1581 C 0 0 0
+ -1.2504 -1.5130 -0.1413 C 0 0 0
+ 1.2151 -1.1184 -0.0574 C 0 0 0
+ 1.9383 1.2138 0.2149 C 0 0 0
+ 0.3847 3.0503 0.3911 C 0 0 0
+ -2.7694 0.3456 0.0490 C 0 0 0
+ -2.5400 -1.0260 -0.1084 C 0 0 0
+ 2.2842 -0.1147 0.0725 C 0 0 0
+ 1.4692 -2.3036 -0.1850 O 0 0 0
+ 0.3323 3.7108 -0.9880 C 0 0 0
+ -4.1167 0.5607 0.0553 O 0 0 0
+ -3.7460 -1.6608 -0.1974 O 0 0 0
+ 3.6963 -0.5206 0.0515 C 0 0 0
+ -4.7112 -0.7222 0.3251 C 0 0 0
+ 4.0217 -1.8214 -0.0877 O 0 0 0
+ 4.5711 0.3166 0.1596 O 0 0 0
+ -1.8834 2.2436 0.0000 H 0 0 0
+ -1.0828 -2.5332 0.0000 H 0 0 0
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+ -0.5648 3.4594 0.0000 H 0 0 0
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+ -5.5945 -0.1850 0.0000 H 0 0 0
+ -5.3442 -1.5396 0.0000 H 0 0 0
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+ 8 23 1 0
+ 8 24 1 0
+ 13 25 1 0
+ 13 26 1 0
+ 13 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+529-20-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -1.8875 0.2917 -0.0001 C 0 0 0
+ -2.7048 -0.6040 -0.0011 O 0 0 0
+ -0.4500 -0.0238 -0.0013 C 0 0 0
+ 0.4956 1.0063 -0.0002 C 0 0 0
+ -0.0227 -1.3557 0.0025 C 0 0 0
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+ 1.3257 -1.6431 0.0018 C 0 0 0
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+ -2.2018 1.2812 0.0000 H 0 0 0
+ -0.7190 -2.1257 0.0000 H 0 0 0
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+ -0.2639 3.4355 0.0000 H 0 0 0
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+ 1 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+519-23-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ 0.5204 0.2984 0.0033 C 0 0 0
+ 0.2587 -1.0908 0.0008 C 0 0 0
+ 1.9900 0.4437 0.0019 C 0 0 0
+ -0.5142 1.2145 0.0013 C 0 0 0
+ -1.0437 -1.5508 0.0010 C 0 0 0
+ 1.4718 -1.7590 -0.0019 N 0 0 0
+ 2.5203 -0.8539 -0.0014 C 0 0 0
+ 2.8407 1.5460 0.0031 C 0 0 0
+ -1.8385 0.7597 -0.0032 C 0 0 0
+ -0.2193 2.6924 0.0046 C 0 0 0
+ -2.1027 -0.6376 0.0036 C 0 0 0
+ -1.3224 -3.0318 -0.0011 C 0 0 0
+ 3.9012 -1.0247 -0.0037 C 0 0 0
+ 4.2065 1.3570 0.0011 C 0 0 0
+ -2.9266 1.6491 -0.0053 C 0 0 0
+ -3.4473 -1.0585 0.0039 C 0 0 0
+ 4.7329 0.0748 -0.0029 C 0 0 0
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+ 13 28 1 0
+ 14 29 1 0
+ 15 30 1 0
+ 16 31 1 0
+ 17 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+102234-07-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ 1.6767 -0.1966 -0.0605 C 0 0 0
+ 0.3876 -0.8373 -0.5217 C 0 0 0
+ 1.3271 1.2180 0.1200 N 0 0 0
+ 2.1309 -0.8082 1.2602 C 0 0 0
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+ -2.7622 -0.3320 0.2655 C 0 0 0
+ -4.1648 -0.5037 -0.1360 N 0 0 0
+ -4.9192 -0.8110 1.0864 C 0 0 0
+ -4.9185 0.5949 0.4828 C 0 0 0
+ 1.9651 1.9634 0.0000 H 0 0 0
+ 1.3143 -1.3522 0.0000 H 0 0 0
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+ 17 35 1 0
+ 17 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+525-64-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 0.7419 -0.4685 -0.0011 C 0 0 0
+ -0.7419 -0.4687 -0.0009 C 0 0 0
+ 1.2055 0.8448 -0.0003 C 0 0 0
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+ -3.4683 0.0538 0.0007 C 0 0 0
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+ -4.8395 0.3167 0.0015 N 0 0 0
+ 1.3199 -2.5100 0.0000 H 0 0 0
+ -1.3196 -2.5098 0.0000 H 0 0 0
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+ 15 26 1 0
+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+644-21-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 0.0350 -0.2027 -0.0703 C 0 0 0
+ -1.3391 -0.4398 -0.1511 N 0 0 0
+ 0.8140 -0.9228 0.8263 C 0 0 0
+ 0.6266 0.7498 -0.8906 C 0 0 0
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+ 2.1726 -0.6861 0.9033 C 0 0 0
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+ 0.5765 -1.7281 0.0000 H 0 0 0
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+ 9 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+102059-18-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ 3.9611 -0.0827 -0.0685 C 0 0 0
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+ 5.2501 -0.6071 -0.1776 C 0 0 0
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+ 0.4158 -1.2805 0.1330 C 0 0 0
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+ -2.3993 1.1736 0.4267 C 0 0 0
+ -3.4941 0.3149 0.4652 C 0 0 0
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+ -5.7208 0.5116 -0.3369 C 0 0 0
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+ -5.4182 -0.1442 -1.3112 O 0 0 0
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+ 19 34 1 0
+ 19 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+621-77-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 48 1 V2000
+ -0.1181 -0.4291 -0.0667 N 0 0 0
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+ 16 48 1 0
+ 16 49 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+89930-59-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 48 1 V2000
+ 0.6964 -0.3027 -0.4419 C 0 0 0
+ -0.4192 -1.1473 -0.4602 C 0 0 0
+ 0.6708 1.1536 -0.5834 C 0 0 0
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+ -1.7173 0.9407 -0.0875 C 0 0 1
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+ 4.6264 0.6650 1.2185 C 0 0 0
+ -3.9046 0.8398 0.7637 C 0 0 0
+ -2.9465 2.9239 0.2272 C 0 0 0
+ -4.9168 -1.4930 1.2081 C 0 0 0
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+ -2.6584 0.0143 0.0000 H 0 0 0
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+ 21 44 1 0
+ 21 45 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+116169-87-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ 0.2809 0.0040 -0.0017 C 0 0 0
+ -0.9367 -0.6379 -0.0003 N 0 0 0
+ 0.0614 1.3170 -0.0010 N 0 0 0
+ 1.4697 -0.5850 0.0016 N 0 0 0
+ -1.8874 0.3153 0.0012 C 0 0 0
+ -1.1568 -2.0863 -0.0005 C 0 0 0
+ -1.2389 1.5377 0.0007 C 0 0 0
+ 2.4837 0.0898 0.0000 O 0 0 0
+ -2.8805 0.1671 0.0000 H 0 0 0
+ -2.1495 -1.9355 0.0000 H 0 0 0
+ -1.3076 -3.0790 0.0000 H 0 0 0
+ -0.1641 -2.2371 0.0000 H 0 0 0
+ -1.6824 2.4385 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
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+ 3 7 1 0
+ 4 8 2 0
+ 5 7 2 0
+ 5 9 1 0
+ 6 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2942-42-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -0.4857 -0.2796 0.0018 C 0 0 0
+ -1.6775 0.4704 0.0020 C 0 0 0
+ 0.7396 0.3828 0.0001 C 0 0 0
+ -0.8508 -1.6005 -0.0019 N 0 0 0
+ -2.7705 -0.4965 0.0034 C 0 0 0
+ -1.6156 1.8685 0.0003 C 0 0 0
+ 0.7742 1.7483 -0.0015 C 0 0 0
+ 2.0011 -0.3911 0.0004 N 0 3 0
+ -2.2467 -1.6889 -0.0040 N 0 0 0
+ -0.4008 2.4902 -0.0013 C 0 0 0
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+ -0.1937 -2.4095 0.0000 H 0 0 0
+ -3.7884 -0.2728 0.0000 H 0 0 0
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+ -0.3538 3.5314 0.0000 H 0 0 0
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+ 8 12 1 0
+ 5 9 2 0
+ 7 10 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2598-29-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -0.5443 -0.1203 -0.2402 C 0 0 0
+ -1.7990 0.4321 0.1165 C 0 0 0
+ 0.5582 0.7419 -0.4175 C 0 0 0
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+ -1.9236 1.8209 0.2861 C 0 0 0
+ -2.8981 -0.4291 0.2931 C 0 0 0
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+ -0.8381 2.6231 0.1064 C 0 0 0
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+ -2.8469 2.2359 0.0000 H 0 0 0
+ -3.8379 -0.0530 0.0000 H 0 0 0
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+ -1.2907 -3.2454 0.0000 H 0 0 0
+ -0.9529 3.6289 0.0000 H 0 0 0
+ -3.4919 -2.4029 0.0000 H 0 0 0
+ 3.6191 -1.7589 0.0000 H 0 0 0
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+ 6 16 1 0
+ 7 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 13 21 1 0
+ 13 22 1 0
+ 13 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+92-70-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -1.2081 0.6703 0.0102 C 0 0 0
+ -1.4810 -0.7221 -0.0115 C 0 0 0
+ 0.1209 1.1159 0.0173 C 0 0 0
+ -2.2794 1.5825 0.0302 C 0 0 0
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+ -2.8167 -1.1606 -0.0179 C 0 0 0
+ 1.1520 0.1895 0.0029 C 0 0 0
+ -3.5587 1.1194 0.0285 C 0 0 0
+ 0.8700 -1.1931 -0.0187 C 0 0 0
+ -3.8265 -0.2484 -0.0033 C 0 0 0
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+ -2.0933 2.6111 0.0000 H 0 0 0
+ -0.6149 -2.6673 0.0000 H 0 0 0
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+ 3 15 1 0
+ 4 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 8 19 1 0
+ 10 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+94500-54-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ 0.7496 -0.6676 -0.0464 C 0 0 0
+ -0.4107 0.0974 -0.2601 C 0 0 0
+ 2.0106 -0.0456 -0.0669 C 0 0 0
+ 0.6539 -2.1067 0.2032 C 0 0 0
+ -1.7055 -0.5803 -0.2319 C 0 0 0
+ -0.3012 1.4812 -0.4929 C 0 0 0
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+ -0.5884 -2.7180 0.2291 C 0 0 0
+ 1.8849 -2.8674 0.4212 C 0 0 0
+ -1.7603 -1.9765 0.0070 C 0 0 0
+ -2.8928 0.1330 -0.4377 C 0 0 0
+ 0.9119 2.0883 -0.5132 C 0 0 0
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+ -3.0163 -2.6151 0.0315 C 0 0 0
+ -4.0897 -0.5185 -0.4069 C 0 0 0
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+ 19 33 1 0
+ 21 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+52411-33-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ -3.4149 0.1162 -0.0013 C 0 0 0
+ -4.6489 0.7672 -0.0007 C 0 0 0
+ -1.9220 1.0521 0.0007 S 0 0 0
+ -3.3668 -1.2703 0.0023 C 0 0 0
+ -5.8197 0.0247 -0.0018 C 0 0 0
+ -4.7047 2.1662 0.0006 N 0 0 0
+ -0.7062 -0.2942 -0.0010 C 0 0 0
+ -4.5396 -2.0024 0.0064 C 0 0 0
+ -5.7624 -1.3570 -0.0035 C 0 0 0
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+ -2.4483 -1.7591 0.0000 H 0 0 0
+ -6.7416 0.5071 0.0000 H 0 0 0
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+ 17 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106-20-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 51 1 V2000
+ 2.3964 0.2622 -0.4801 C 0 0 0
+ 1.1506 -0.5911 -0.2336 C 0 0 0
+ 3.5993 -0.6507 -0.7262 C 0 0 0
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+ 4.6055 -0.4871 0.4148 C 0 0 0
+ 2.5586 2.5922 -1.3674 C 0 0 0
+ -1.1603 -0.5918 0.2310 C 0 0 0
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+ -3.6091 -0.6530 0.7230 C 0 0 0
+ -2.1793 1.1380 1.7182 C 0 0 0
+ -4.6151 -0.4779 -0.4164 C 0 0 0
+ -2.4871 2.5957 1.3702 C 0 0 0
+ -5.8701 -1.3010 -0.1196 C 0 0 0
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+ -2.7150 3.6748 0.0000 H 0 0 0
+ -3.5662 2.3678 0.0000 H 0 0 0
+ -6.3448 -2.2965 0.0000 H 0 0 0
+ -5.0392 -2.0263 0.0000 H 0 0 0
+ -6.6870 -0.0393 0.0000 H 0 0 0
+ -7.9627 -0.9368 0.0000 H 0 0 0
+ -7.0652 -2.2125 0.0000 H 0 0 0
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+ 17 51 1 0
+ 17 52 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6190-65-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -0.6800 -0.6669 -0.0372 C 0 0 0
+ 0.0536 -1.7730 0.0204 N 0 0 0
+ -0.0853 0.5234 -0.0681 N 0 0 0
+ -2.0569 -0.7521 -0.0708 N 0 0 0
+ 1.3794 -1.6870 0.0471 C 0 0 0
+ 1.2347 0.6057 -0.0414 C 0 0 0
+ -2.8650 0.4682 -0.1344 C 0 0 0
+ 1.9680 -0.4941 0.0159 N 0 0 0
+ 2.1448 -2.8337 0.1074 N 0 0 0
+ 2.0066 2.1602 -0.0824 Cl 0 0 0
+ -4.1687 0.1782 -0.8809 C 0 0 0
+ -3.1846 0.9427 1.2846 C 0 0 0
+ -2.5017 -1.6453 0.0000 H 0 0 0
+ -2.0352 1.0224 0.0000 H 0 0 0
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+ -4.3854 1.1522 0.0000 H 0 0 0
+ -5.1427 -0.0385 0.0000 H 0 0 0
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+ -2.3570 1.5001 0.0000 H 0 0 0
+ -3.7420 1.7703 0.0000 H 0 0 0
+ -4.0122 0.3853 0.0000 H 0 0 0
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+ 11 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+288-32-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 9 1 V2000
+ 0.7463 -0.9071 0.0000 C 0 0 0
+ -0.5976 -0.9932 0.0000 C 0 0 0
+ 1.0578 0.4258 0.0000 N 0 0 0
+ -1.0932 0.2531 0.0000 N 0 0 0
+ -0.1075 1.1083 0.0000 C 0 0 0
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+ -1.1377 -1.8467 0.0000 H 0 0 0
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+ -0.2007 2.1140 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 2 4 1 0
+ 3 5 1 0
+ 4 5 2 0
+ 1 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+202-33-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ -2.0722 -0.0539 -0.0031 C 0 0 0
+ -1.3031 -1.2176 -0.0050 C 0 0 0
+ -1.5602 1.2479 -0.0018 C 0 0 0
+ -3.4412 -0.3643 0.0033 C 0 0 0
+ 0.0963 -1.0497 -0.0034 C 0 0 0
+ -2.2509 -2.3272 -0.0078 C 0 0 0
+ -0.1679 1.4019 -0.0033 C 0 0 0
+ -2.4905 2.3044 0.0020 C 0 0 0
+ -3.5171 -1.8246 0.0038 C 0 0 0
+ -4.3234 0.7100 0.0073 C 0 0 0
+ 0.6394 0.2649 -0.0037 C 0 0 0
+ 0.9557 -2.1670 -0.0005 C 0 0 0
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+ 2.1039 0.4096 -0.0023 C 0 0 0
+ 2.2981 -2.0291 0.0033 C 0 0 0
+ 2.9063 -0.7513 0.0037 C 0 0 0
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+ -1.9983 -3.3462 0.0000 H 0 0 0
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+ -2.1636 3.3021 0.0000 H 0 0 0
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+ 19 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+35144-55-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 32 1 V2000
+ -2.0719 0.2147 0.0751 C 0 0 0
+ -3.2183 0.8570 0.5235 C 0 0 0
+ -0.8475 0.7402 0.3451 O 0 0 0
+ -2.1773 -0.9665 -0.6434 C 0 0 0
+ -4.4619 0.3205 0.2482 C 0 0 0
+ -3.0897 2.3322 1.4295 Cl 0 0 0
+ 0.1167 -0.1371 -0.2403 C 0 0 0
+ -3.4225 -1.5023 -0.9120 C 0 0 0
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+ 1.6506 1.4185 0.6524 O 0 0 0
+ 3.9261 0.2372 -0.1797 C 0 0 1
+ 4.9104 -0.9312 -0.0974 C 0 0 0
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+ -1.3790 -1.5445 0.0000 H 0 0 0
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+ -0.6518 -0.7541 0.0000 H 0 0 0
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+ 8 26 1 0
+ 12 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 15 30 1 0
+ 18 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+144561-63-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ 0.8005 0.1074 0.0503 C 0 0 0
+ -0.6720 -0.0664 0.0359 C 0 0 0
+ 1.3283 1.3901 0.1983 C 0 0 0
+ 1.6524 -0.9804 -0.0746 C 0 0 0
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+ -2.8527 0.8967 -0.2286 C 0 0 0
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+ -2.6213 -1.4430 0.2573 C 0 0 0
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+ -4.8938 -0.4899 -0.0032 N 0 3 0
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+ -5.3981 -1.5788 0.2054 O 0 0 0
+ -5.6013 0.4772 -0.2217 O 0 5 0
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+ 16 34 1 0
+ 17 35 1 0
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+ 19 37 1 0
+ 19 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+607-35-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ -0.3805 -0.1355 0.0015 C 0 0 0
+ -1.4883 0.7483 0.0014 C 0 0 0
+ 0.9200 0.3989 0.0002 C 0 0 0
+ -0.5836 -1.4565 -0.0026 N 0 0 0
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+ 2.0938 -0.5030 0.0009 N 0 3 0
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+ 0.0046 2.6154 -0.0022 C 0 0 0
+ -2.9257 -1.1477 0.0040 C 0 0 0
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+ -1.9121 -2.9878 0.0000 H 0 0 0
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+ 7 10 1 0
+ 9 11 2 0
+ 5 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 9 17 1 0
+ 10 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+60-24-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 1.0815 0.5004 0.0000 C 0 0 0
+ 0.0503 -0.6298 0.0000 C 0 0 0
+ 2.3978 -0.0559 0.0000 O 0 0 0
+ -1.6207 0.0764 0.0000 S 0 0 0
+ 1.6448 1.5001 0.0000 H 0 0 0
+ 0.1519 1.1730 0.0000 H 0 0 0
+ -0.5130 -1.6295 0.0000 H 0 0 0
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+ -2.6776 0.5231 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 2 4 1 0
+ 1 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+126-33-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.5903 0.0009 0.0049 S 0 0 0
+ 0.5906 -1.3116 0.5198 C 0 0 0
+ 0.5957 1.2133 -0.7151 C 0 0 0
+ -1.4206 -0.5050 -1.0315 O 0 0 0
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+ 2 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+96-45-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -0.1812 0.0000 0.0026 C 0 0 0
+ 0.5492 -1.1228 0.0012 N 0 0 0
+ 0.5492 1.1228 0.0012 N 0 0 0
+ -1.8932 0.0000 -0.0009 S 0 0 0
+ 1.9769 -0.7705 -0.0014 C 0 0 0
+ 1.9769 0.7705 -0.0014 C 0 0 0
+ 0.1441 -2.1486 0.0000 H 0 0 0
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+ 3 6 1 0
+ 5 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+51630-58-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 54 1 V2000
+ 3.6267 -0.7306 0.3206 C 0 0 0
+ 2.2480 -1.2744 0.5934 C 0 0 0
+ 4.4157 -0.2908 1.3673 C 0 0 0
+ 4.1043 -0.6772 -0.9754 C 0 0 0
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+ 30 52 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13952-84-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.4509 0.0404 -0.3534 C 0 0 0
+ -0.7551 0.7427 0.2737 C 0 0 0
+ 1.7313 0.7841 0.0320 C 0 0 0
+ 0.5216 -1.3426 0.1367 N 0 0 0
+ -2.0355 -0.0010 -0.1117 C 0 0 0
+ -0.4702 -0.5209 0.0000 H 0 0 0
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+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+17804-35-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 40 1 V2000
+ 0.1332 -0.5988 0.3971 N 0 0 0
+ 0.6140 -1.8727 0.1218 C 0 0 0
+ 1.1428 0.2842 0.1073 C 0 0 0
+ -1.0952 -0.2883 0.8565 C 0 0 0
+ 1.9304 -1.7020 -0.3355 C 0 0 0
+ 0.0718 -3.1446 0.2132 C 0 0 0
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+ 1.0622 1.6581 0.2467 N 0 0 0
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+ -5.0738 1.5983 0.0000 H 0 0 0
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+ 19 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+ 20 36 1 0
+ 21 37 1 0
+ 21 38 1 0
+ 21 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16683-64-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ 2.1814 -0.1803 0.0029 C 0 0 0
+ 1.1220 -1.0759 0.0044 C 0 0 0
+ 2.0836 1.2597 0.0020 C 0 0 0
+ 3.4426 -0.8972 -0.0041 C 0 0 0
+ -0.2107 -0.4703 0.0036 C 0 0 0
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+ 4.5865 -0.1136 -0.0071 C 0 0 0
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+ -1.5956 1.5901 0.0011 C 0 0 0
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+ -3.7247 -2.4978 0.0000 H 0 0 0
+ -4.1424 2.4059 0.0000 H 0 0 0
+ -5.8678 -1.4234 0.0000 H 0 0 0
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+ 19 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+101-84-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ 1.0578 0.7120 0.0261 C 0 0 0
+ -0.0700 1.4682 0.0767 O 0 0 0
+ 1.5841 0.3297 -1.1998 C 0 0 0
+ 1.6885 0.3255 1.1998 C 0 0 0
+ -1.1214 0.6080 0.0439 C 0 0 0
+ 2.7305 -0.4390 -1.2484 C 0 0 0
+ 2.8351 -0.4435 1.1456 C 0 0 0
+ -2.4153 1.0960 -0.0682 C 0 0 0
+ -0.9025 -0.7605 0.1167 C 0 0 0
+ 3.3540 -0.8277 -0.0768 C 0 0 0
+ -3.4825 0.2193 -0.1013 C 0 0 0
+ -1.9729 -1.6326 0.0832 C 0 0 0
+ -3.2620 -1.1433 -0.0228 C 0 0 0
+ 0.9918 -0.5187 0.0000 H 0 0 0
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+ 2.1686 -1.3078 0.0000 H 0 0 0
+ 3.4313 0.4021 0.0000 H 0 0 0
+ -2.5837 2.1169 0.0000 H 0 0 0
+ 0.0643 -1.1291 0.0000 H 0 0 0
+ 4.2095 -1.4097 0.0000 H 0 0 0
+ -4.4504 0.5851 0.0000 H 0 0 0
+ -1.8076 -2.6540 0.0000 H 0 0 0
+ -4.0638 -1.7973 0.0000 H 0 0 0
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+ 8 18 1 0
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+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+789-47-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ 0.0436 0.5821 0.0022 C 0 0 0
+ -0.7732 -0.5643 0.0011 C 0 0 0
+ 1.4971 0.4053 0.0015 C 0 0 0
+ -0.5345 1.8638 -0.0019 C 0 0 0
+ -2.2265 -0.3865 0.0012 C 0 0 0
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+ 15 28 1 0
+ 16 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+134998-76-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 41 1 V2000
+ 0.3033 -0.1243 0.0038 C 0 0 0
+ -1.0333 0.3127 -0.0024 C 0 0 0
+ 1.3504 0.8195 -0.0067 C 0 0 0
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+ 19 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 20 35 1 0
+ 22 36 1 0
+ 22 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2303-16-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 31 1 V2000
+ 2.8262 -0.1608 0.1433 N 0 0 0
+ 1.8056 0.6611 -0.1719 C 0 0 0
+ 4.1983 0.3517 0.1692 C 0 0 0
+ 2.5627 -1.5653 0.4660 C 0 0 0
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+ 10 28 1 0
+ 10 29 1 0
+ 11 30 1 0
+ 11 31 1 0
+ 13 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+27729-95-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ 0.0706 -1.1959 -0.7118 C 0 0 1
+ -0.7313 -1.2306 0.5908 C 0 0 2
+ 1.4507 -0.6562 -0.4378 C 0 0 0
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+ 19 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+34866-46-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 41 1 V2000
+ -1.5007 0.0135 -0.7214 C 0 0 0
+ -2.3862 0.4877 0.2279 C 0 0 0
+ -0.1291 -0.4510 -0.3042 C 0 0 0
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+ -4.1829 2.3977 1.6312 C 0 0 0
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+ 19 41 1 0
+ 20 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+141-91-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.4110 0.9383 -0.6444 O 0 0 0
+ -0.9920 0.8777 -0.3882 C 0 0 0
+ 1.0485 0.0716 0.2937 C 0 0 0
+ -1.5018 -0.5419 -0.6399 C 0 0 0
+ -1.2620 1.2660 1.0668 C 0 0 0
+ 0.5910 -1.3687 0.0595 C 0 0 0
+ 2.5660 0.1594 0.1194 C 0 0 0
+ -0.8549 -1.4695 0.2975 N 0 0 0
+ -2.0529 0.7375 0.0000 H 0 0 0
+ -0.0074 -0.1024 0.0000 H 0 0 0
+ -2.4139 0.0179 0.0000 H 0 0 0
+ -2.2360 -1.3204 0.0000 H 0 0 0
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+ 7 20 1 0
+ 8 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7364-09-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ -0.0259 0.1625 -0.0019 C 0 0 0
+ -1.3559 0.2802 -0.0006 C 0 0 0
+ 0.8148 1.3606 0.0001 C 0 0 0
+ 0.7062 -1.4116 0.0012 Cl 0 0 0
+ -2.2216 -0.9534 -0.0026 C 0 0 0
+ -1.9914 1.6467 0.0030 C 0 0 0
+ 2.0234 1.2536 -0.0012 O 0 0 0
+ 0.3450 2.3707 0.0000 H 0 0 0
+ -3.1335 -0.3135 0.0000 H 0 0 0
+ -2.8615 -1.8653 0.0000 H 0 0 0
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+ 3 7 2 0
+ 3 8 1 0
+ 5 9 1 0
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+ 6 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+22316-47-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ -0.0022 0.4945 0.1378 C 0 0 0
+ 0.4349 -0.8063 0.3743 N 0 0 0
+ 0.8256 1.5184 -0.2931 C 0 0 0
+ -1.3586 0.7527 0.3496 C 0 0 0
+ -0.3964 -1.8483 -0.0538 C 0 0 0
+ 1.5749 -1.1442 0.9720 C 0 0 0
+ 2.1867 1.3613 -0.5388 N 0 0 0
+ 0.2899 2.7914 -0.5021 C 0 0 0
+ -1.8773 2.0129 0.1394 C 0 0 0
+ -0.4409 -2.1956 -1.3975 C 0 0 0
+ -1.1740 -2.5408 0.8654 C 0 0 0
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+ -1.0484 3.0371 -0.2849 C 0 0 0
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+ -1.2617 -3.2245 -1.8167 C 0 0 0
+ -1.9925 -3.5684 0.4400 C 0 0 0
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+ -1.3910 3.9629 0.0000 H 0 0 0
+ -0.5470 -3.9054 0.0000 H 0 0 0
+ -2.9003 -3.1808 0.0000 H 0 0 0
+ -2.5046 -4.7785 0.0000 H 0 0 0
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+ 18 32 1 0
+ 19 33 1 0
+ 21 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+105-59-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 0.0096 -0.7019 -0.1215 N 0 0 0
+ -1.0269 -0.4407 0.8861 C 0 0 0
+ 1.2969 -0.6983 0.5864 C 0 0 0
+ -0.2043 -2.0737 -0.6014 C 0 0 0
+ -1.7078 0.8954 0.5828 C 0 0 0
+ 2.3181 0.1100 -0.2165 C 0 0 0
+ -2.4671 0.7804 -0.6223 O 0 0 0
+ 1.9513 1.4911 -0.2002 O 0 0 0
+ -1.9775 -0.6652 0.0000 H 0 0 0
+ -1.0342 -1.4175 0.0000 H 0 0 0
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+ -1.1694 -1.9232 0.0000 H 0 0 0
+ -0.3548 -3.0388 0.0000 H 0 0 0
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+ -0.7951 1.2434 0.0000 H 0 0 0
+ -1.9564 1.8400 0.0000 H 0 0 0
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+ -3.4329 0.6341 0.0000 H 0 0 0
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+ 7 20 1 0
+ 8 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2835-97-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.0341 -0.7046 -0.0014 C 0 0 0
+ -1.2693 -0.0740 -0.0006 C 0 0 0
+ 1.1328 0.0571 -0.0008 C 0 0 0
+ 0.0402 -2.1022 0.0031 N 0 0 0
+ -1.3401 1.3068 0.0007 C 0 0 0
+ -2.5340 -0.8935 -0.0017 C 0 0 0
+ 1.0533 1.4395 0.0005 C 0 0 0
+ 2.3470 -0.5558 -0.0011 O 0 0 0
+ -0.1822 2.0615 0.0012 C 0 0 0
+ -0.8303 -2.6685 0.0000 H 0 0 0
+ 0.9659 -2.5730 0.0000 H 0 0 0
+ -2.2655 1.7780 0.0000 H 0 0 0
+ -3.0987 -0.0220 0.0000 H 0 0 0
+ -3.4055 -1.4582 0.0000 H 0 0 0
+ -1.9693 -1.7650 0.0000 H 0 0 0
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+ 3.2741 -1.0238 0.0000 H 0 0 0
+ -0.2399 3.0984 0.0000 H 0 0 0
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+ 5 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+101688-02-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 39 1 V2000
+ 2.5462 0.0000 0.0408 C 0 0 0
+ 1.0900 0.0229 -0.0233 C 0 0 0
+ 3.1740 -0.4084 1.2207 C 0 0 0
+ 3.6226 0.3279 -0.8917 C 0 0 0
+ 0.3564 -0.3727 1.1222 C 0 0 0
+ 0.4101 0.4224 -1.1792 C 0 0 0
+ 4.5045 -0.3364 1.0104 O 0 0 0
+ 2.4014 -0.7889 2.3240 C 0 0 0
+ 4.7704 0.0958 -0.2333 C 0 0 0
+ -1.0460 -0.3570 1.0792 C 0 0 0
+ 1.0465 -0.7748 2.2827 C 0 0 0
+ -0.9518 0.4297 -1.1993 C 0 0 0
+ 6.1267 0.2919 -0.7937 N 0 3 0
+ -1.6865 0.0422 -0.0745 C 0 0 0
+ 7.1075 0.0519 -0.1126 O 0 0 0
+ 6.2617 0.6931 -1.9357 O 0 5 0
+ -3.0828 0.0589 -0.1205 N 0 0 0
+ -3.8080 -1.0432 -0.7574 C 0 0 0
+ -3.8217 1.1786 0.4682 C 0 0 0
+ -3.7468 -2.2803 0.1408 C 0 0 0
+ -3.8822 2.3330 -0.5342 C 0 0 0
+ -4.6392 -3.6368 -0.6431 Cl 0 0 0
+ -4.7916 3.7110 0.1903 Cl 0 0 0
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+ 2.5962 -1.6453 0.0000 H 0 0 0
+ -1.2923 -1.2000 0.0000 H 0 0 0
+ 0.8131 -1.6215 0.0000 H 0 0 0
+ -1.1606 1.2828 0.0000 H 0 0 0
+ -4.3573 -0.3579 0.0000 H 0 0 0
+ -4.6292 -1.3547 0.0000 H 0 0 0
+ -4.6622 1.4333 0.0000 H 0 0 0
+ -4.3468 0.4746 0.0000 H 0 0 0
+ -3.1975 -2.9656 0.0000 H 0 0 0
+ -2.9256 -1.9688 0.0000 H 0 0 0
+ -3.0417 2.0783 0.0000 H 0 0 0
+ -3.3571 3.0370 0.0000 H 0 0 0
+ 1 2 1 0
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+ 18 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 20 35 1 0
+ 21 36 1 0
+ 21 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+609-31-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ 0.0690 0.6051 0.2891 C 0 0 0
+ 0.1017 -0.8238 -0.0324 N 0 3 0
+ 1.2876 1.2946 -0.3277 C 0 0 0
+ -1.2094 1.2262 -0.2774 C 0 0 0
+ 0.1294 -1.6490 0.8630 O 0 0 0
+ 0.1012 -1.1866 -1.1951 O 0 5 0
+ 2.5543 0.8370 0.3982 C 0 0 0
+ -2.3475 0.5822 0.2988 O 0 0 0
+ 0.0374 1.6147 0.0000 H 0 0 0
+ 1.8438 2.1378 0.0000 H 0 0 0
+ 0.5981 2.0328 0.0000 H 0 0 0
+ -0.5953 2.0282 0.0000 H 0 0 0
+ -1.8725 1.9882 0.0000 H 0 0 0
+ 2.2111 -0.1130 0.0000 H 0 0 0
+ 3.5043 0.4938 0.0000 H 0 0 0
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+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2106-54-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ 0.1208 -0.5810 0.1420 C 0 0 0
+ -1.1449 0.2630 -0.0207 C 0 0 0
+ 1.3506 0.2842 -0.1412 C 0 0 0
+ 0.1882 -1.0733 1.4497 F 0 0 0
+ 0.0864 -1.6514 -0.7581 F 0 0 0
+ -2.3746 -0.6021 0.2625 C 0 0 0
+ -1.1105 1.3335 0.8794 F 0 0 0
+ -1.2317 0.8975 -1.7061 Cl 0 0 0
+ 2.6163 -0.5598 0.0214 C 0 0 0
+ 1.2832 0.7765 -1.4490 F 0 0 0
+ 1.3949 1.6638 1.0188 Cl 0 0 0
+ -3.6214 0.2292 0.1023 C 0 0 0
+ -2.4090 -1.6726 -0.6376 F 0 0 0
+ -2.3073 -1.0945 1.5703 F 0 0 0
+ 2.6837 -1.0521 1.3292 F 0 0 0
+ 2.5819 -1.6303 -0.8787 F 0 0 0
+ 4.0655 0.4597 -0.3123 Cl 0 0 0
+ -3.8063 1.3161 0.8679 O 0 0 0
+ -4.4545 -0.0827 -0.7153 O 0 0 0
+ -3.9410 2.1080 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
+ 1 5 1 0
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+ 2 7 1 0
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+ 6 13 1 0
+ 6 14 1 0
+ 9 15 1 0
+ 9 16 1 0
+ 9 17 1 0
+ 12 18 1 0
+ 12 19 2 0
+ 18 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+103-80-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.8567 0.0037 -0.5351 C 0 0 0
+ 1.5103 -1.1949 -0.3196 C 0 0 0
+ 1.5126 1.1994 -0.3076 C 0 0 0
+ -0.5688 0.0074 -1.0240 C 0 0 0
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+ -1.5048 -0.0011 0.1570 C 0 0 0
+ 3.4756 -0.0030 0.3508 C 0 0 0
+ -1.0602 -0.0092 1.2799 O 0 0 0
+ -3.2222 0.0010 -0.0966 Cl 0 0 0
+ 0.9871 -2.0736 0.0000 H 0 0 0
+ 0.9928 2.0800 0.0000 H 0 0 0
+ -0.0586 0.8937 0.0000 H 0 0 0
+ -1.0847 0.8903 0.0000 H 0 0 0
+ 3.3399 -2.0788 0.0000 H 0 0 0
+ 3.3450 2.0746 0.0000 H 0 0 0
+ 4.4982 -0.0043 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 2 0
+ 4 7 1 0
+ 5 8 2 0
+ 7 9 2 0
+ 7 10 1 0
+ 6 8 1 0
+ 2 11 1 0
+ 3 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+951-80-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.9091 0.7084 0.0043 C 0 0 0
+ -0.7943 -0.7520 0.0022 C 0 0 0
+ 0.1852 1.4669 0.0037 N 0 0 0
+ -2.1935 1.2814 0.0010 C 0 0 0
+ 0.4855 -1.3343 0.0001 C 0 0 0
+ -1.9609 -1.5362 0.0028 C 0 0 0
+ 1.4080 0.9354 0.0012 C 0 0 0
+ -3.3005 0.4626 -0.0040 C 0 0 0
+ 1.6004 -0.4701 0.0001 C 0 0 0
+ 0.6452 -2.7035 -0.0024 N 0 0 0
+ -3.1775 -0.9325 0.0053 C 0 0 0
+ 2.5405 1.7767 0.0007 C 0 0 0
+ -4.5707 1.0344 -0.0073 N 0 0 0
+ 2.9059 -0.9924 -0.0025 C 0 0 0
+ 3.7870 1.2354 -0.0013 C 0 0 0
+ 3.9717 -0.1468 -0.0029 C 0 0 0
+ -2.3071 2.3233 0.0000 H 0 0 0
+ -1.8922 -2.5821 0.0000 H 0 0 0
+ -0.1957 -3.3292 0.0000 H 0 0 0
+ 1.6075 -3.1189 0.0000 H 0 0 0
+ -4.0431 -1.5235 0.0000 H 0 0 0
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+ -4.6760 2.0772 0.0000 H 0 0 0
+ -5.4212 0.4218 0.0000 H 0 0 0
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+ 4.9436 -0.5391 0.0000 H 0 0 0
+ 1 2 2 0
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+ 2 5 1 0
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+ 3 7 2 0
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+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+224-42-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -1.1957 0.1740 -0.0030 C 0 0 0
+ -2.4888 -0.5176 -0.0022 C 0 0 0
+ -1.1642 1.5910 0.0007 C 0 0 0
+ -0.0005 -0.5427 -0.0017 C 0 0 0
+ -3.6720 0.2546 0.0024 C 0 0 0
+ -2.5728 -1.9106 -0.0054 C 0 0 0
+ -0.0011 2.2360 0.0009 N 0 0 0
+ -2.3770 2.3244 0.0054 C 0 0 0
+ 1.1939 0.1742 -0.0022 C 0 0 0
+ -3.5768 1.7100 0.0058 C 0 0 0
+ -4.9135 -0.3929 0.0033 C 0 0 0
+ -3.7990 -2.5141 -0.0040 C 0 0 0
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+ 3.5744 1.7115 -0.0069 C 0 0 0
+ 4.9129 -0.3893 0.0023 C 0 0 0
+ 3.8082 -2.5155 0.0044 C 0 0 0
+ 4.9696 -1.7535 0.0045 C 0 0 0
+ -0.0003 -1.5892 0.0000 H 0 0 0
+ -1.7013 -2.4901 0.0000 H 0 0 0
+ -2.3401 3.3703 0.0000 H 0 0 0
+ -4.4514 2.2848 0.0000 H 0 0 0
+ -5.7982 0.1661 0.0000 H 0 0 0
+ -3.8611 -3.5588 0.0000 H 0 0 0
+ -5.8928 -2.2394 0.0000 H 0 0 0
+ 2.3375 3.3712 0.0000 H 0 0 0
+ 1.7008 -2.4900 0.0000 H 0 0 0
+ 4.4487 2.2867 0.0000 H 0 0 0
+ 5.7958 0.1726 0.0000 H 0 0 0
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+ 5.9006 -2.2315 0.0000 H 0 0 0
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+ 1 3 1 0
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+ 3 7 1 0
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+ 4 9 2 0
+ 5 10 2 0
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+ 12 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 21 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+63019-38-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 34 1 V2000
+ 0.0469 0.7405 0.0022 C 0 0 0
+ -0.6680 -0.4720 0.0011 C 0 0 0
+ 1.5104 0.6890 0.0016 C 0 0 0
+ -0.6397 1.9673 -0.0020 C 0 0 0
+ -2.1312 -0.4205 0.0011 C 0 0 0
+ 0.0185 -1.6986 -0.0003 C 0 0 0
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+ -1.9914 2.0201 -0.0075 C 0 0 0
+ -2.7685 0.8420 0.0024 C 0 0 0
+ -2.9029 -1.5859 -0.0006 C 0 0 0
+ 1.3707 -1.7508 -0.0011 C 0 0 0
+ 3.5537 -0.6322 -0.0004 C 0 0 0
+ 3.6429 1.7723 0.0009 C 0 0 0
+ -4.1708 0.9000 0.0022 C 0 0 0
+ -4.2645 -1.4946 -0.0011 C 0 0 0
+ 4.2820 0.5381 0.0003 C 0 0 0
+ 4.1883 -1.8329 -0.0014 O 0 0 0
+ -4.8951 -0.2547 0.0009 C 0 0 0
+ -0.0908 2.8630 0.0000 H 0 0 0
+ -0.5302 -2.5944 0.0000 H 0 0 0
+ 1.8113 2.7952 0.0000 H 0 0 0
+ -2.4712 2.9546 0.0000 H 0 0 0
+ -2.4370 -2.5274 0.0000 H 0 0 0
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+ -4.8434 -2.3712 0.0000 H 0 0 0
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+ -5.9445 -0.2076 0.0000 H 0 0 0
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+ 4 9 2 0
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+ 11 24 1 0
+ 12 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+218-01-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ 0.4137 0.5692 0.0019 C 0 0 0
+ -0.4136 -0.5699 0.0007 C 0 0 0
+ 1.8650 0.3786 0.0012 C 0 0 0
+ -0.1528 1.8560 -0.0021 C 0 0 0
+ -1.8653 -0.3790 0.0007 C 0 0 0
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+ -1.4932 2.0376 -0.0075 C 0 0 0
+ -2.3792 0.9390 0.0022 C 0 0 0
+ -2.7446 -1.4649 -0.0001 C 0 0 0
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+ 3.7697 -1.1304 -0.0012 C 0 0 0
+ 4.0910 1.2445 0.0022 C 0 0 0
+ -3.7691 1.1307 0.0022 C 0 0 0
+ -4.0917 -1.2438 0.0004 C 0 0 0
+ 4.6006 -0.0500 -0.0004 C 0 0 0
+ -4.6007 0.0503 0.0008 C 0 0 0
+ 0.4802 2.6966 0.0000 H 0 0 0
+ -0.4799 -2.6970 0.0000 H 0 0 0
+ 2.3697 2.4485 0.0000 H 0 0 0
+ -1.8823 3.0153 0.0000 H 0 0 0
+ -2.3702 -2.4483 0.0000 H 0 0 0
+ 1.8831 -3.0152 0.0000 H 0 0 0
+ 4.1691 -2.1040 0.0000 H 0 0 0
+ 4.7519 2.0633 0.0000 H 0 0 0
+ -4.1681 2.1044 0.0000 H 0 0 0
+ -4.7529 -2.0625 0.0000 H 0 0 0
+ 5.6426 -0.1971 0.0000 H 0 0 0
+ -5.6426 0.1978 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
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+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+14064-55-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 1.5672 -0.3714 0.0074 C 0 0 0
+ 2.4092 -1.4868 0.0067 C 0 0 0
+ 2.1192 0.9121 0.0043 C 0 0 0
+ 0.1040 -0.5482 0.0053 C 0 0 0
+ 3.7773 -1.3137 0.0030 C 0 0 0
+ 3.4896 1.0698 0.0005 C 0 0 0
+ -0.7019 0.5255 0.0060 C 0 0 0
+ 4.3169 -0.0392 -0.0001 C 0 0 0
+ -2.1651 0.3487 0.0039 C 0 0 0
+ 5.7866 0.1384 -0.0042 N 0 3 0
+ -3.0069 1.4644 0.0046 C 0 0 0
+ -2.7168 -0.9349 -0.0047 C 0 0 0
+ 6.2646 1.2586 -0.0069 O 0 0 0
+ 6.5177 -0.8358 -0.0048 O 0 5 0
+ -4.3748 1.2919 0.0021 C 0 0 0
+ -4.0868 -1.0933 -0.0071 C 0 0 0
+ -4.9152 0.0165 -0.0010 C 0 0 0
+ -6.6386 -0.1918 -0.0036 Cl 0 0 0
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+ 1.4992 1.7455 0.0000 H 0 0 0
+ -0.3037 -1.5035 0.0000 H 0 0 0
+ 4.4043 -2.1418 0.0000 H 0 0 0
+ 3.9014 2.0234 0.0000 H 0 0 0
+ -0.2942 1.4808 0.0000 H 0 0 0
+ -2.6029 2.4213 0.0000 H 0 0 0
+ -2.0965 -1.7680 0.0000 H 0 0 0
+ -5.0015 2.1202 0.0000 H 0 0 0
+ -4.4982 -2.0470 0.0000 H 0 0 0
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+ 4 21 1 0
+ 5 22 1 0
+ 6 23 1 0
+ 7 24 1 0
+ 11 25 1 0
+ 12 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+39413-05-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 29 1 V2000
+ 0.8647 0.3707 0.1524 C 0 0 0
+ -0.4055 0.7302 0.9259 C 0 0 0
+ 2.0887 0.8762 0.9186 C 0 0 0
+ 0.9518 -1.1258 -0.0025 C 0 0 0
+ 0.8251 0.9817 -1.1388 O 0 0 0
+ -1.6111 0.2322 0.1713 C 0 0 0
+ 3.3398 0.5221 0.1567 C 0 0 0
+ 1.0010 -1.9114 1.0848 O 0 0 0
+ 0.9774 -1.6185 -1.1054 O 0 0 0
+ -2.8428 0.4360 0.6643 O 0 0 0
+ -1.4690 -0.3504 -0.8776 O 0 0 0
+ 4.5421 0.8684 0.6425 O 0 0 0
+ 3.2605 -0.0735 -0.8916 O 0 0 0
+ -4.0044 -0.0438 -0.0628 C 0 0 0
+ -5.1213 -0.3825 0.9265 C 0 0 0
+ -4.4880 1.0426 -1.0255 C 0 0 0
+ 0.1052 1.5150 0.0000 H 0 0 0
+ -1.0035 1.4507 0.0000 H 0 0 0
+ 2.5994 1.6610 0.0000 H 0 0 0
+ 1.4907 1.5967 0.0000 H 0 0 0
+ 0.7645 1.9161 0.0000 H 0 0 0
+ 1.0595 -2.8459 0.0000 H 0 0 0
+ 5.4419 1.1276 0.0000 H 0 0 0
+ -3.6894 -0.9256 0.0000 H 0 0 0
+ -5.3930 0.5135 0.0000 H 0 0 0
+ -6.0173 -0.6542 0.0000 H 0 0 0
+ -4.8496 -1.2785 0.0000 H 0 0 0
+ -3.6326 1.4234 0.0000 H 0 0 0
+ -4.8688 1.8980 0.0000 H 0 0 0
+ -5.3434 0.6618 0.0000 H 0 0 0
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+ 12 23 1 0
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+ 15 25 1 0
+ 15 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 16 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6149-34-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 0.2811 -1.0810 -0.0320 C 0 0 0
+ -1.0050 -1.6259 -0.0524 N 0 0 0
+ 0.8987 -0.7990 1.1804 C 0 0 0
+ 0.9478 -0.8252 -1.2236 C 0 0 0
+ -2.1228 -0.7830 -0.0312 C 0 0 0
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+ 7 22 1 0
+ 8 23 1 0
+ 9 24 1 0
+ 11 25 1 0
+ 12 26 1 0
+ 17 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+965-52-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ -2.4280 -0.0315 -0.0042 C 0 0 0
+ -3.5562 -0.7791 -0.0055 O 0 0 0
+ -2.8534 1.3820 0.0036 C 0 0 0
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+ -6.0360 -0.4352 0.0013 N 0 3 0
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+ -6.3295 -1.8204 -0.0048 O 0 5 0
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+ 9 24 1 0
+ 15 25 1 0
+ 16 26 1 0
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+ 18 28 1 0
+ 20 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+82-33-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -1.0472 -0.4092 0.0445 C 0 0 0
+ -0.3657 -1.6398 0.0179 C 0 0 0
+ -0.2860 0.8457 0.2289 C 0 0 0
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+ 18 25 1 0
+ 19 26 1 0
+ 19 27 1 0
+ 20 28 1 0
+ 21 29 1 0
+ 21 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+36712-35-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -0.0333 -0.8143 0.0791 C 0 0 0
+ -1.5029 -1.0033 0.1600 C 0 0 0
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+ 6 23 1 0
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+ 12 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+24424-99-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 32 1 V2000
+ 3.5885 0.0992 -0.0093 C 0 0 0
+ 2.3307 0.8191 0.0802 O 0 0 0
+ 3.6239 -0.7060 -1.3098 C 0 0 0
+ 4.7490 1.0962 0.0050 C 0 0 0
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+ 15 32 1 0
+ 15 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+87-90-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ 0.6579 -1.1763 -0.0003 C 0 0 0
+ -0.6897 -1.1579 -0.0004 N 0 0 0
+ 1.3476 -0.0183 -0.0003 N 0 0 0
+ 1.2511 -2.2368 0.0048 O 0 0 0
+ -1.3476 0.0183 -0.0005 C 0 0 0
+ -1.5648 -2.6270 -0.0010 Cl 0 0 0
+ 0.6897 1.1579 -0.0004 C 0 0 0
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+ -0.6579 1.1763 0.0000 N 0 0 0
+ -2.5627 0.0349 -0.0005 O 0 0 0
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+ 1 2 1 0
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+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+ 5 10 2 0
+ 7 11 2 0
+ 9 12 1 0
+ 7 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+101-18-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 0.4507 0.7782 1.0811 N 0 0 0
+ -0.8001 0.6165 0.4800 C 0 0 0
+ 1.5968 0.2847 0.4527 C 0 0 0
+ -1.5396 -0.5349 0.7131 C 0 0 0
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+ 13 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5806-00-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -1.7343 -0.7399 0.1775 C 0 0 0
+ -2.6496 0.3017 0.2814 C 0 0 0
+ -0.3863 -0.5162 0.4551 N 0 0 0
+ -2.1676 -2.0062 -0.1981 C 0 0 0
+ -3.9834 0.0762 0.0063 C 0 0 0
+ -2.1860 1.6752 0.6933 C 0 0 0
+ 0.5203 -0.9679 -0.3437 N 0 3 0
+ -3.5043 -2.2252 -0.4666 C 0 0 0
+ -4.4099 -1.1842 -0.3724 C 0 0 0
+ -4.9586 1.1842 0.1170 N 0 3 0
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+ -5.7631 1.1983 1.0313 O 0 0 0
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+ 19 34 1 0
+ 20 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+115664-51-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.2458 -1.2443 -0.0024 C 0 0 0
+ -1.5214 -0.6353 -0.0020 C 0 0 0
+ 0.9281 -0.4638 -0.0016 C 0 0 0
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+ -0.5456 3.0038 0.0010 C 0 0 0
+ -4.0542 0.5288 -0.0003 C 0 0 0
+ -3.0609 2.6905 0.0016 O 0 0 0
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+ 3.9157 0.0521 1.0545 O 0 5 0
+ 0.5971 3.7728 0.0017 C 0 0 0
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+ -3.1658 3.7318 0.0000 H 0 0 0
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+ 21 34 1 0
+ 24 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3118-97-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 39 1 V2000
+ 2.3810 0.5119 0.0542 C 0 0 0
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+ -2.2057 -0.0989 -0.0589 C 0 0 0
+ -3.2676 -0.7830 -0.6567 C 0 0 0
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+ -3.0136 -2.0657 -1.4058 C 0 0 0
+ -3.7377 1.5772 0.7265 C 0 0 0
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+ -3.8464 2.5941 0.0000 H 0 0 0
+ -5.8175 2.3928 0.0000 H 0 0 0
+ -7.1401 1.8076 0.0000 H 0 0 0
+ -6.5549 0.4850 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
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+ 4 9 2 0
+ 5 10 2 0
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+ 8 13 2 0
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+ 17 30 1 0
+ 18 31 1 0
+ 18 32 1 0
+ 18 33 1 0
+ 19 34 1 0
+ 21 35 1 0
+ 21 36 1 0
+ 21 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88-89-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.4974 1.2003 0.0288 C 0 0 0
+ -1.1919 -0.0001 0.0021 C 0 0 0
+ 0.8843 1.1978 0.0282 C 0 0 0
+ -1.2357 2.4830 0.0518 N 0 3 0
+ -0.4969 -1.2006 -0.0251 C 0 0 0
+ -2.5509 -0.0002 0.0023 O 0 0 0
+ 1.5745 0.0003 0.0010 C 0 0 0
+ -0.8650 3.4116 -0.6437 O 0 0 0
+ -2.2140 2.6098 0.7662 O 0 5 0
+ 0.8844 -1.1978 -0.0256 C 0 0 0
+ -1.2349 -2.4834 -0.0532 N 0 3 0
+ 3.0547 0.0005 -0.0001 N 0 3 0
+ -0.8662 -3.4135 0.6414 O 0 0 0
+ -2.2111 -2.6088 -0.7708 O 0 5 0
+ 3.6638 -1.0540 -0.0241 O 0 0 0
+ 3.6636 1.0551 0.0229 O 0 5 0
+ 1.4035 2.0945 0.0000 H 0 0 0
+ -3.5870 -0.0003 0.0000 H 0 0 0
+ 1.4038 -2.0943 0.0000 H 0 0 0
+ 1 2 2 0
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+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
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+ 11 13 2 0
+ 11 14 1 0
+ 12 15 2 0
+ 12 16 1 0
+ 7 10 1 0
+ 3 17 1 0
+ 6 18 1 0
+ 10 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+206-44-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 29 1 V2000
+ -0.8368 -0.0410 0.0020 C 0 0 0
+ -0.1117 -1.1142 0.0012 C 0 0 0
+ -0.0582 1.1982 0.0013 C 0 0 0
+ -2.3001 -0.0235 -0.0023 C 0 0 0
+ 1.3056 -0.7184 -0.0004 C 0 0 0
+ -0.8253 -2.4074 0.0027 C 0 0 0
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+ -0.7137 2.3340 0.0013 C 0 0 0
+ -2.9351 -1.1709 -0.0067 C 0 0 0
+ -2.9468 1.3000 -0.0016 C 0 0 0
+ 2.4283 -1.3987 -0.0018 C 0 0 0
+ -2.1446 -2.4200 0.0042 C 0 0 0
+ 2.4975 1.3908 0.0005 C 0 0 0
+ -2.1838 2.3764 0.0014 C 0 0 0
+ 3.7215 -0.6930 -0.0015 C 0 0 0
+ 3.7557 0.6227 -0.0008 C 0 0 0
+ -0.2628 -3.3499 0.0000 H 0 0 0
+ -0.1512 3.2765 0.0000 H 0 0 0
+ -4.0323 -1.2031 0.0000 H 0 0 0
+ -4.0408 1.3889 0.0000 H 0 0 0
+ 2.4035 -2.4960 0.0000 H 0 0 0
+ -2.6694 -3.3840 0.0000 H 0 0 0
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+ -2.6737 3.3586 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 9 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-12-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 6 5 1 V2000
+ 0.0034 -0.4557 0.0000 C 0 0 0
+ -1.1842 0.1815 0.0000 N 0 0 0
+ 1.0344 0.1831 0.0000 O 0 0 0
+ 0.0333 -1.4155 0.0000 H 0 0 0
+ -1.2141 1.1413 0.0000 H 0 0 0
+ -2.0004 -0.3243 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+96563-11-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.2462 -0.6294 0.0131 C 0 0 0
+ -1.2375 -0.6078 0.0012 C 0 0 0
+ 0.7301 0.6617 -0.1789 C 0 0 0
+ 1.1481 -1.6819 0.1825 C 0 0 0
+ -1.6807 0.6966 -0.1982 C 0 0 0
+ -2.1726 -1.6338 0.1505 C 0 0 0
+ -0.4612 1.5767 -0.3239 C 0 0 0
+ 2.0879 0.8985 -0.2067 C 0 0 0
+ 2.5048 -1.4383 0.1529 C 0 0 0
+ -3.0309 0.9720 -0.2476 C 0 0 0
+ -3.5212 -1.3491 0.0997 C 0 0 0
+ -0.4555 2.6049 0.8091 C 0 0 0
+ 2.9782 -0.1508 -0.0431 C 0 0 0
+ -3.9521 -0.0496 -0.0989 C 0 0 0
+ 4.3086 0.0823 -0.0706 F 0 0 0
+ 0.8011 -2.6556 0.0000 H 0 0 0
+ -1.8555 -2.6177 0.0000 H 0 0 0
+ 0.4673 2.0311 0.0000 H 0 0 0
+ 2.4397 1.8705 0.0000 H 0 0 0
+ 3.1692 -2.2302 0.0000 H 0 0 0
+ -3.3540 1.9539 0.0000 H 0 0 0
+ -4.2100 -2.1199 0.0000 H 0 0 0
+ 0.5782 2.5992 0.0000 H 0 0 0
+ -0.4498 3.6386 0.0000 H 0 0 0
+ -1.4892 2.6106 0.0000 H 0 0 0
+ -4.9638 0.1626 0.0000 H 0 0 0
+ 1 2 1 0
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+ 3 7 1 0
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+ 8 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 12 24 1 0
+ 12 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64920-31-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ -0.1466 0.6001 -0.1708 C 0 0 0
+ -0.9456 -0.5527 -0.0027 C 0 0 0
+ 1.2564 0.4576 -0.2242 C 0 0 0
+ -0.7560 1.8671 -0.2879 C 0 0 0
+ -2.4024 -0.3973 0.0495 C 0 0 0
+ -0.3429 -1.8075 0.1094 C 0 0 0
+ 1.8279 -0.8043 -0.1124 C 0 0 0
+ 2.1309 1.6325 -0.3967 C 0 0 0
+ -2.0973 2.0114 -0.2450 C 0 0 0
+ -2.9520 0.8990 -0.0699 C 0 0 0
+ -3.2483 -1.4960 0.2130 C 0 0 0
+ 1.0282 -1.9242 0.0546 C 0 0 0
+ 3.3272 -0.9419 -0.1739 C 0 0 2
+ 3.4145 1.5463 -0.0698 C 0 0 0
+ -4.3445 1.0578 -0.0223 C 0 0 0
+ -4.6005 -1.3082 0.2556 C 0 0 0
+ 3.9864 0.2698 0.4819 C 0 0 1
+ 3.7419 -1.0293 -1.5387 O 0 0 0
+ -5.1452 -0.0347 0.1384 C 0 0 0
+ 3.7717 0.2227 1.8939 O 0 0 0
+ -0.1561 2.7166 0.0000 H 0 0 0
+ -0.9335 -2.6635 0.0000 H 0 0 0
+ 1.6955 2.5769 0.0000 H 0 0 0
+ -2.5063 2.9675 0.0000 H 0 0 0
+ -2.8545 -2.4585 0.0000 H 0 0 0
+ 1.4645 -2.8682 0.0000 H 0 0 0
+ 3.1722 -1.9702 0.0000 H 0 0 0
+ 4.0088 2.3997 0.0000 H 0 0 0
+ -4.7613 2.0106 0.0000 H 0 0 0
+ -5.2318 -2.1346 0.0000 H 0 0 0
+ 5.0256 0.2298 0.0000 H 0 0 0
+ 4.7595 -1.2438 0.0000 H 0 0 0
+ -6.1784 0.0838 0.0000 H 0 0 0
+ 2.7559 -0.0001 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
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+ 13 27 1 0
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+ 15 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55-18-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ -0.1824 0.0069 0.0795 N 0 0 0
+ -1.5293 0.2305 0.6106 C 0 0 0
+ 0.4941 1.0672 -0.6717 C 0 0 0
+ 0.4101 -1.1217 0.2779 N 0 0 0
+ -2.5655 -0.1982 -0.4303 C 0 0 0
+ 1.2970 1.9428 0.2925 C 0 0 0
+ 1.5299 -1.3075 -0.1637 O 0 0 0
+ -1.0876 1.0343 0.0000 H 0 0 0
+ -2.1411 0.9138 0.0000 H 0 0 0
+ 0.1683 1.9245 0.0000 H 0 0 0
+ -0.4182 1.1609 0.0000 H 0 0 0
+ -2.9161 0.6493 0.0000 H 0 0 0
+ -3.4130 -0.5488 0.0000 H 0 0 0
+ -2.2149 -1.0457 0.0000 H 0 0 0
+ 1.9730 1.3230 0.0000 H 0 0 0
+ 1.9169 2.6188 0.0000 H 0 0 0
+ 0.6210 2.5627 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 5 1 0
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+ 2 8 1 0
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+ 3 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+90-44-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -1.2559 0.9156 0.1605 C 0 0 0
+ -1.2666 -0.4730 0.0385 C 0 0 0
+ 0.0001 1.6818 0.4436 C 0 0 0
+ -2.4473 1.6093 0.0209 C 0 0 0
+ -0.0001 -1.2274 0.1707 C 0 0 0
+ -2.4597 -1.1526 -0.2104 C 0 0 0
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+ -3.6265 0.9342 -0.2280 C 0 0 0
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+ -0.0002 -2.4245 0.3813 O 0 0 0
+ -3.6364 -0.4450 -0.3431 C 0 0 0
+ 2.4474 1.6089 0.0228 C 0 0 0
+ 2.4591 -1.1527 -0.2115 C 0 0 0
+ 3.6266 0.9337 -0.2283 C 0 0 0
+ 3.6364 -0.4451 -0.3436 C 0 0 0
+ 0.6711 2.4685 0.0000 H 0 0 0
+ -0.6709 2.4685 0.0000 H 0 0 0
+ -2.4435 2.6433 0.0000 H 0 0 0
+ -2.4719 -2.1865 0.0000 H 0 0 0
+ -4.5191 1.4560 0.0000 H 0 0 0
+ -4.5382 -0.9508 0.0000 H 0 0 0
+ 2.4437 2.6429 0.0000 H 0 0 0
+ 2.4712 -2.1866 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 4 18 1 0
+ 6 19 1 0
+ 8 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+120-32-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ -0.3268 -0.6092 -0.6975 C 0 0 0
+ -0.5620 -1.7846 0.0002 C 0 0 0
+ 0.9338 -0.4532 -1.5085 C 0 0 0
+ -1.2515 0.4164 -0.6532 C 0 0 0
+ -1.7236 -1.9260 0.7458 C 0 0 0
+ 0.3439 -2.7968 -0.0467 O 0 0 0
+ 2.0169 0.1395 -0.6444 C 0 0 0
+ -2.4116 0.2714 0.0865 C 0 0 0
+ -2.6432 -0.8965 0.7918 C 0 0 0
+ 2.8579 -0.6889 0.0753 C 0 0 0
+ 2.1731 1.5111 -0.5759 C 0 0 0
+ -3.5718 1.5617 0.1411 Cl 0 0 0
+ 3.8512 -0.1453 0.8678 C 0 0 0
+ 3.1667 2.0549 0.2169 C 0 0 0
+ 4.0038 1.2269 0.9409 C 0 0 0
+ 0.6864 -1.3315 0.0000 H 0 0 0
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+ 6 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+42397-64-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ 0.5373 -0.3047 -0.0010 C 0 0 0
+ -0.5751 0.3774 -0.0022 C 0 0 0
+ 1.8367 0.3933 -0.0020 C 0 0 0
+ 0.5130 -1.7785 0.0076 C 0 0 0
+ -1.8777 -0.3124 -0.0007 C 0 0 0
+ -0.5421 1.8521 -0.0046 C 0 0 0
+ 3.0561 -0.4338 0.0001 C 0 0 0
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+ -0.7847 -2.4744 0.0137 C 0 0 0
+ 1.6496 -2.4346 0.0092 C 0 0 0
+ -2.9779 0.4032 -0.0014 C 0 0 0
+ -1.9096 -1.7846 0.0020 C 0 0 0
+ 0.6110 2.4774 -0.0056 C 0 0 0
+ -1.8322 2.5639 -0.0052 C 0 0 0
+ 2.9461 -1.7451 0.0027 C 0 0 0
+ 4.2788 0.1502 -0.0012 N 0 3 0
+ -2.9511 1.8714 -0.0042 C 0 0 0
+ -4.1748 -0.2321 0.0000 N 0 3 0
+ 5.1229 -0.2059 -0.8037 O 0 0 0
+ 4.5337 1.0312 0.8003 O 0 5 0
+ -4.9821 -0.0119 -0.8850 O 0 0 0
+ -4.4433 -1.0233 0.8862 O 0 5 0
+ 2.7645 2.1893 0.0000 H 0 0 0
+ -0.8141 -3.4902 0.0000 H 0 0 0
+ 1.6319 -3.4507 0.0000 H 0 0 0
+ -2.8017 -2.2714 0.0000 H 0 0 0
+ 0.6380 3.4933 0.0000 H 0 0 0
+ -1.8576 3.5798 0.0000 H 0 0 0
+ 3.7946 -2.3045 0.0000 H 0 0 0
+ -3.8343 2.3741 0.0000 H 0 0 0
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+ 12 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+758-17-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.5031 0.0280 -0.0013 N 0 0 0
+ -0.6783 0.6766 0.0010 C 0 0 0
+ 1.7558 0.7875 0.0003 C 0 0 0
+ 0.5324 -1.3377 0.0005 N 0 0 0
+ -1.7154 0.0478 -0.0003 O 0 0 0
+ -0.7002 1.6940 0.0000 H 0 0 0
+ 2.2834 -0.0827 0.0000 H 0 0 0
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+ 1.2282 1.6577 0.0000 H 0 0 0
+ -0.3378 -1.8653 0.0000 H 0 0 0
+ 1.4244 -1.8275 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97576-08-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 42 1 V2000
+ 0.0167 0.1596 -0.0788 C 0 0 0
+ -1.3144 0.6105 -0.0309 C 0 0 0
+ 1.0739 1.0938 -0.1051 C 0 0 0
+ 0.2912 -1.2287 -0.0944 C 0 0 0
+ -2.3752 -0.3226 -0.0013 C 0 0 0
+ -1.5852 1.9978 -0.0132 C 0 0 0
+ 2.4618 0.5941 -0.1499 C 0 0 0
+ 0.7920 2.4563 -0.0868 C 0 0 0
+ 1.6833 -1.6860 -0.1553 C 0 0 0
+ -0.7669 -2.1372 -0.0553 C 0 0 0
+ -3.7100 0.1442 0.0448 C 0 0 0
+ -2.0837 -1.6934 -0.0178 C 0 0 0
+ -0.5252 2.9081 -0.0419 C 0 0 0
+ -2.9777 2.4395 0.0346 C 0 0 0
+ 2.7060 -0.7939 -0.1946 C 0 0 0
+ 3.5463 1.4953 -0.1652 C 0 0 0
+ -3.9875 1.4972 0.0620 C 0 0 0
+ -4.8264 -0.8326 0.0756 N 0 3 0
+ 4.1259 -1.2931 -0.2977 C 0 0 2
+ 4.7955 1.0691 0.1023 C 0 0 0
+ -5.7857 -0.6845 -0.6603 O 0 0 0
+ -4.7768 -1.9370 0.9605 O 0 5 0
+ 5.0586 -0.3644 0.4776 C 0 0 1
+ 4.5206 -1.3266 -1.6707 O 0 0 0
+ 4.8444 -0.5366 1.8800 O 0 0 0
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+ -0.5661 -3.1689 0.0000 H 0 0 0
+ -2.8686 -2.3925 0.0000 H 0 0 0
+ -0.7233 3.9404 0.0000 H 0 0 0
+ -3.2090 3.4648 0.0000 H 0 0 0
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+ -4.9889 1.8167 0.0000 H 0 0 0
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+ 4.0252 -1.1952 0.0000 H 0 0 0
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+ 14 31 1 0
+ 16 32 1 0
+ 17 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+ 23 36 1 0
+ 24 37 1 0
+ 25 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+54954-12-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 51 1 V2000
+ -0.8660 -1.2034 -0.5828 C 0 0 0
+ -2.0377 -1.6906 0.0177 C 0 0 0
+ 0.3062 -1.9677 -0.6131 C 0 0 0
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+ -3.1653 3.0826 -0.4812 C 0 0 0
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+ 30 48 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+136-85-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ 0.6551 0.7493 0.0026 C 0 0 0
+ 0.4181 -0.6362 -0.0001 C 0 0 0
+ 2.0212 0.9022 0.0022 N 0 0 0
+ -0.4166 1.6358 -0.0001 C 0 0 0
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+ 10 15 1 0
+ 10 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+22089-22-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 35 1 V2000
+ -0.2376 0.2745 -1.0297 P 0 0 1
+ -0.8914 -0.4352 0.3492 N 0 0 0
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+ 14 34 1 0
+ 14 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3531-19-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.9026 -0.7904 -0.0003 C 0 0 0
+ -0.4082 -1.2264 0.0245 C 0 0 0
+ 1.1800 0.5697 -0.0270 C 0 0 0
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+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96383-86-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 38 1 V2000
+ 0.2496 0.7311 -0.1652 C 0 0 0
+ -0.6478 -0.3536 -0.0497 C 0 0 0
+ 1.6358 0.4700 -0.2093 C 0 0 0
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+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+124-07-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ 0.6661 -0.2085 0.0000 C 0 0 0
+ -0.6432 0.5830 0.0000 C 0 0 0
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+ 10 25 1 0
+ 10 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+27451-21-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ 1.3670 -0.4263 0.2918 N 0 0 0
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+ 12 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5307-00-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -2.3767 -0.4262 -0.0008 O 0 0 0
+ -2.4749 -1.8519 -0.0033 C 0 0 0
+ -1.0508 -0.1235 -0.0015 C 0 0 0
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+ 11 21 1 0
+ 11 22 1 0
+ 11 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99-76-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.2491 -0.1324 0.0040 C 0 0 0
+ 0.5552 -1.2756 0.0037 C 0 0 0
+ 0.3431 1.1341 0.0018 C 0 0 0
+ -1.7181 -0.2619 0.0004 C 0 0 0
+ 1.9264 -1.1503 0.0013 C 0 0 0
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+ 11 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+60129-67-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 45 1 V2000
+ 2.2880 -0.1748 -0.0727 C 0 0 0
+ 3.1814 0.8155 0.3452 C 0 0 0
+ 2.7794 -1.3830 -0.5740 C 0 0 0
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+ 14 18 1 0
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+ 24 39 1 0
+ 24 40 1 0
+ 25 41 1 0
+ 25 42 1 0
+ 26 43 1 0
+ 27 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7269-57-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.6249 0.6443 -0.0020 C 0 0 0
+ -1.3245 -0.5734 -0.0021 C 0 0 0
+ 0.7805 0.6055 -0.0008 C 0 0 0
+ -1.5491 1.6363 0.0021 N 0 0 0
+ -0.6406 -1.7135 -0.0007 N 0 0 0
+ -2.6565 -0.2449 -0.0030 N 0 0 0
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+ -2.7418 1.1168 0.0045 C 0 0 0
+ 0.6823 -1.7048 0.0007 C 0 0 0
+ 2.9346 1.7184 0.0002 O 0 0 0
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+ -3.4419 -0.9008 0.0000 H 0 0 0
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+ -3.6149 1.6505 0.0000 H 0 0 0
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+ 6 9 1 0
+ 7 10 1 0
+ 6 13 1 0
+ 8 14 1 0
+ 9 15 1 0
+ 11 16 1 0
+ 12 17 1 0
+ 12 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57-14-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.0519 0.0000 0.4023 N 0 0 0
+ 0.7279 -1.1785 -0.1564 C 0 0 0
+ 0.7276 1.1787 -0.1564 C 0 0 0
+ -1.2996 -0.0002 -0.1341 N 0 0 0
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+ -1.8092 0.8822 0.0000 H 0 0 0
+ -1.8090 -0.8827 0.0000 H 0 0 0
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+ 1 3 1 0
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+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+885-11-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ -0.1155 -0.1780 -0.0072 N 0 0 0
+ -1.5004 0.0166 -0.0021 C 0 0 0
+ 0.8125 0.8012 -0.0194 C 0 0 0
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+ -3.5642 0.2879 -1.1926 C 0 0 0
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+ -2.3239 -0.9081 0.0000 H 0 0 0
+ -2.0333 1.1263 0.0000 H 0 0 0
+ -1.0494 -2.2412 0.0000 H 0 0 0
+ -0.6261 -3.6081 0.0000 H 0 0 0
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+ -3.7187 -0.7120 0.0000 H 0 0 0
+ -3.4194 1.3211 0.0000 H 0 0 0
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+ -5.2417 0.5470 0.0000 H 0 0 0
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+ 10 20 1 0
+ 10 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 14 24 1 0
+ 14 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+154-93-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 1.0068 -0.7028 -0.1936 N 0 0 0
+ -0.0986 0.0574 -0.3221 C 0 0 0
+ 2.3166 -0.1589 -0.5609 C 0 0 0
+ 0.9123 -1.9076 0.2578 N 0 0 0
+ -1.3036 -0.4430 0.0158 N 0 0 0
+ -0.0089 1.1937 -0.7425 O 0 0 0
+ 2.9491 0.5149 0.6584 C 0 0 0
+ 1.7055 -2.7578 -0.1048 O 0 0 0
+ -2.5052 0.3833 -0.1239 C 0 0 0
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+ -3.7296 -0.4172 0.3245 C 0 0 0
+ -5.2084 0.5998 0.1526 Cl 0 0 0
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+ 3 14 1 0
+ 5 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+499-12-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ -0.6008 -0.4420 0.3060 C 0 0 0
+ -0.0137 0.7611 0.9981 C 0 0 0
+ 0.1984 -1.4477 -0.0858 C 0 0 0
+ -2.0546 -0.5177 0.0644 C 0 0 0
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+ -2.5796 -1.5935 -0.5544 O 0 0 0
+ -2.7779 0.3895 0.4233 O 0 0 0
+ 0.9096 2.9601 0.3595 O 0 0 0
+ 0.1757 1.5804 -1.2030 O 0 0 0
+ 2.3824 -0.9197 -1.0520 O 0 0 0
+ 2.2222 -1.5470 1.0713 O 0 0 0
+ 0.5138 0.0346 0.0000 H 0 0 0
+ 0.8754 0.8857 0.0000 H 0 0 0
+ -0.1534 -2.2737 0.0000 H 0 0 0
+ -2.9734 -2.4004 0.0000 H 0 0 0
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+ 5 9 1 0
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+ 6 11 1 0
+ 6 12 2 0
+ 2 13 1 0
+ 2 14 1 0
+ 3 15 1 0
+ 7 16 1 0
+ 9 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+202-03-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 29 1 V2000
+ 1.0655 -0.0829 -0.0023 C 0 0 0
+ -0.0473 -1.0333 -0.0023 C 0 0 0
+ 0.9636 1.2028 -0.0014 C 0 0 0
+ 2.3126 -0.8453 0.0030 C 0 0 0
+ -1.2507 -0.5162 -0.0011 C 0 0 0
+ 0.5828 -2.3592 -0.0038 C 0 0 0
+ -0.3902 1.7811 0.0011 C 0 0 0
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+ 1.9013 -2.2543 0.0047 C 0 0 0
+ 3.4276 -0.1486 0.0039 C 0 0 0
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+ -2.7972 1.4882 0.0028 C 0 0 0
+ -3.6448 -0.7967 -0.0005 C 0 0 0
+ -3.8170 0.6601 0.0023 C 0 0 0
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+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+24463-15-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ -0.0037 -0.2891 -0.0020 C 0 0 0
+ -1.2496 0.0989 -0.0014 C 0 0 0
+ 1.0844 0.7068 -0.0007 C 0 0 0
+ 0.3349 -1.7236 0.0022 C 0 0 0
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+ -2.3429 -0.8897 -0.0022 C 0 0 0
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+ -3.0051 1.9098 0.0017 C 0 0 0
+ -2.0120 -2.3246 -0.0048 C 0 0 0
+ -3.5850 -0.4662 -0.0010 C 0 0 0
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+ -3.9197 0.9637 0.0010 C 0 0 0
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+ -0.5127 -3.7921 0.0000 H 0 0 0
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+ -0.8577 3.5005 0.0000 H 0 0 0
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+ -2.8196 -3.0735 0.0000 H 0 0 0
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+ 16 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+63018-94-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ -0.9728 0.5593 -0.0039 C 0 0 0
+ -0.8335 -0.9008 -0.0026 C 0 0 0
+ 0.1593 1.3717 -0.0030 C 0 0 0
+ -2.2698 1.1167 -0.0001 C 0 0 0
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+ -2.0015 -1.6935 -0.0031 C 0 0 0
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+ -4.7313 0.9017 0.0087 C 0 0 0
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+ -2.3967 2.1555 0.0000 H 0 0 0
+ -1.9295 -2.7376 0.0000 H 0 0 0
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+ -0.0833 3.9137 0.0000 H 0 0 0
+ -1.0257 2.7725 0.0000 H 0 0 0
+ -0.4668 -3.0840 0.0000 H 0 0 0
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+ -4.3109 1.8601 0.0000 H 0 0 0
+ -5.6897 1.3221 0.0000 H 0 0 0
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+ 14 28 1 0
+ 14 29 1 0
+ 14 30 1 0
+ 15 31 1 0
+ 16 32 1 0
+ 17 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98-96-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.1752 0.0166 0.0032 C 0 0 0
+ 0.5593 -1.1686 0.0029 C 0 0 0
+ 0.4575 1.1865 0.0008 N 0 0 0
+ -1.6561 -0.0271 0.0001 C 0 0 0
+ 1.8794 -1.1245 0.0002 N 0 0 0
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+ -2.3641 1.1197 0.0004 N 0 0 0
+ -2.2324 -1.0969 -0.0028 O 0 0 0
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+ -1.8910 1.9979 0.0000 H 0 0 0
+ -3.3612 1.0903 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 3 6 1 0
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+ 4 8 2 0
+ 5 9 1 0
+ 6 9 2 0
+ 2 10 1 0
+ 6 11 1 0
+ 7 12 1 0
+ 7 13 1 0
+ 9 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+125239-65-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.5951 0.4821 -0.0052 C 0 0 0
+ -0.5639 -0.9863 -0.0014 C 0 0 0
+ 0.5393 1.1747 -0.0056 N 0 0 0
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+ -2.9897 0.4027 0.0036 C 0 0 0
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+ -2.9607 -1.0058 -0.0032 C 0 0 0
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+ -4.1627 -1.7124 -0.0029 N 0 0 0
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+ -3.9087 2.4434 0.0024 C 0 0 0
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+ -1.8902 2.1815 0.0000 H 0 0 0
+ -1.7857 -2.7384 0.0000 H 0 0 0
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+ -5.0722 -1.1967 0.0000 H 0 0 0
+ -4.1545 -2.7579 0.0000 H 0 0 0
+ -2.8833 2.2390 0.0000 H 0 0 0
+ -3.7043 3.4688 0.0000 H 0 0 0
+ -4.9341 2.6478 0.0000 H 0 0 0
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+ 5.2971 2.2898 0.0000 H 0 0 0
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+ 18 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3132-64-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ -1.5635 -0.0677 -0.5013 C 0 0 0
+ -2.9522 -0.5780 -0.1113 C 0 0 0
+ -2.5057 0.7421 0.2048 O 0 0 0
+ -0.5250 -0.6149 0.4800 C 0 0 0
+ 1.2594 0.0409 -0.0211 Br 0 0 0
+ -0.9755 0.7964 0.0000 H 0 0 0
+ -3.9921 -0.4736 0.0000 H 0 0 0
+ -2.8208 -1.6149 0.0000 H 0 0 0
+ -1.2216 -1.3941 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 1 4 1 0
+ 4 5 1 0
+ 2 3 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+62-75-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.5168 0.0142 -0.0018 N 0 0 0
+ -0.5976 -0.6355 -0.0011 N 0 0 0
+ 0.5106 1.4791 0.0002 C 0 0 0
+ 1.7886 -0.7130 0.0015 C 0 0 0
+ -1.6550 -0.0310 0.0012 O 0 0 0
+ 1.5437 1.4835 0.0000 H 0 0 0
+ 0.5062 2.5122 0.0000 H 0 0 0
+ -0.5225 1.4747 0.0000 H 0 0 0
+ 1.2758 -1.6098 0.0000 H 0 0 0
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+ 2.3014 0.1838 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92-59-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 34 1 V2000
+ 0.5033 -1.1776 -0.1115 N 0 0 0
+ -0.5659 -1.1114 -1.1108 C 0 0 0
+ 0.5995 -2.3339 0.7829 C 0 0 0
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+ -1.7121 -0.2981 -0.5670 C 0 0 0
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+ -2.7942 -0.9317 0.0155 C 0 0 0
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+ -2.7358 1.8270 -0.1566 C 0 0 0
+ -3.8454 -0.1858 0.5143 C 0 0 0
+ 3.2795 1.9123 0.1759 C 0 0 0
+ -3.8149 1.1939 0.4308 C 0 0 0
+ -1.3554 -1.6693 0.0000 H 0 0 0
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+ -2.8364 -1.8975 0.0000 H 0 0 0
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+ -2.6940 2.7928 0.0000 H 0 0 0
+ -4.7091 -0.6200 0.0000 H 0 0 0
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+ -4.6484 1.6836 0.0000 H 0 0 0
+ 2 1 1 0
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+ 9 26 1 0
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+ 11 28 1 0
+ 12 29 1 0
+ 13 30 1 0
+ 14 31 1 0
+ 15 32 1 0
+ 16 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+528-29-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.2875 0.7427 0.0489 C 0 0 0
+ 0.5006 -0.6206 -0.0313 C 0 0 0
+ 1.3639 1.6083 0.1092 C 0 0 0
+ -1.0931 1.2764 0.0640 N 0 3 0
+ 1.7901 -1.1187 -0.0511 C 0 0 0
+ -0.6518 -1.5472 -0.0953 N 0 3 0
+ 2.6531 1.1103 0.0894 C 0 0 0
+ -1.4219 2.1374 -0.7322 O 0 0 0
+ -1.9003 0.8544 0.8726 O 0 5 0
+ 2.8662 -0.2534 0.0087 C 0 0 0
+ -0.4700 -2.7502 -0.0368 O 0 0 0
+ -1.7820 -1.1069 -0.2066 O 0 5 0
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+ 1.9492 -2.1418 0.0000 H 0 0 0
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+ 3.8318 -0.6271 0.0000 H 0 0 0
+ 1 2 2 0
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+ 5 10 2 0
+ 6 11 2 0
+ 6 12 1 0
+ 7 10 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 7 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+52101-49-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ 0.7355 0.4159 0.0206 C 0 0 0
+ -0.6782 0.2736 -0.0202 C 0 0 0
+ 0.9851 1.7852 0.0343 C 0 0 0
+ 1.7386 -0.6715 0.0491 C 0 0 0
+ -1.2008 1.5305 -0.0288 C 0 0 0
+ -1.4383 -1.0002 -0.0486 C 0 0 0
+ -0.2046 2.4227 0.0037 O 0 0 0
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+ 2.6871 -0.7770 -0.9693 C 0 0 0
+ 1.7438 -1.5925 1.0974 C 0 0 0
+ -2.6438 1.8583 -0.0677 N 0 3 0
+ -2.3432 -1.2974 0.9683 C 0 0 0
+ -1.2540 -1.9014 -1.0956 C 0 0 0
+ 2.3652 3.8998 0.0837 C 0 0 0
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+ -3.0041 3.0218 -0.0723 O 0 0 0
+ -3.4709 0.9645 -0.0950 O 0 5 0
+ -3.0477 -2.4840 0.9368 C 0 0 0
+ -1.9636 -3.0847 -1.1170 C 0 0 0
+ 3.6156 -2.7066 0.1026 C 0 0 0
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+ -1.3321 -3.8759 0.0000 H 0 0 0
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+ -3.3611 -4.2549 0.0000 H 0 0 0
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+ 14 29 1 0
+ 14 30 1 0
+ 16 31 1 0
+ 17 32 1 0
+ 20 33 1 0
+ 21 34 1 0
+ 22 35 1 0
+ 23 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+116-06-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ 2.0425 -0.7145 0.0000 C 0 0 0
+ 0.6287 -1.2364 0.0000 C 0 0 0
+ 2.0175 1.0993 0.0000 S 0 0 0
+ 2.7707 -1.2146 1.2492 C 0 0 0
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+ -0.3552 -0.4183 0.0000 N 0 0 0
+ 3.7995 1.4388 0.0000 C 0 0 0
+ -1.4979 -0.8401 0.0000 O 0 0 0
+ -2.5331 0.0206 0.0000 C 0 0 0
+ -3.7975 -0.4460 0.0000 N 0 0 0
+ -2.3275 1.2183 0.0000 O 0 0 0
+ -4.9240 0.4906 0.0000 C 0 0 0
+ 0.4579 -2.2315 0.0000 H 0 0 0
+ 2.1991 -2.0469 0.0000 H 0 0 0
+ 3.6030 -1.7862 0.0000 H 0 0 0
+ 3.3423 -0.3823 0.0000 H 0 0 0
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+ 3.3423 -0.3823 0.0000 H 0 0 0
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+ -3.9684 -1.4411 0.0000 H 0 0 0
+ -4.2785 1.2670 0.0000 H 0 0 0
+ -5.7004 1.1361 0.0000 H 0 0 0
+ -5.5695 -0.2858 0.0000 H 0 0 0
+ 1 2 1 0
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+ 5 19 1 0
+ 7 20 1 0
+ 7 21 1 0
+ 7 22 1 0
+ 10 23 1 0
+ 12 24 1 0
+ 12 25 1 0
+ 12 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+642-31-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.1317 -2.4062 0.0385 C 0 0 0
+ 1.2285 -2.9179 -0.0619 O 0 0 0
+ 0.0044 -0.9967 0.0234 C 0 0 0
+ 1.1539 -0.1745 0.0141 C 0 0 0
+ -1.2741 -0.3937 0.0115 C 0 0 0
+ 1.0127 1.2825 -0.0021 C 0 0 0
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+ -1.3962 1.0648 -0.0046 C 0 0 0
+ -2.4426 -1.1720 0.0153 C 0 0 0
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+ -2.6863 1.6367 -0.0157 C 0 0 0
+ -3.6584 -0.5603 0.0040 C 0 0 0
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+ -0.3487 2.9144 0.0000 H 0 0 0
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+ -2.8019 2.6805 0.0000 H 0 0 0
+ -4.5279 -1.1492 0.0000 H 0 0 0
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+ -4.7354 1.2592 0.0000 H 0 0 0
+ 2 1 2 0
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+ 16 13 2 0
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+ 12 15 1 0
+ 14 16 1 0
+ 1 17 1 0
+ 7 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+26651-23-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ -0.8559 -0.4850 -0.0126 C 0 0 0
+ -1.9935 0.1542 -0.0011 C 0 0 0
+ 0.4157 0.2622 -0.0304 C 0 0 0
+ -0.8237 -1.9585 -0.0019 C 0 0 0
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+ -3.2687 -0.5847 0.0172 C 0 0 0
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+ 0.3371 -2.5707 -0.0134 C 0 0 0
+ -0.8886 2.2980 -0.0217 C 0 0 0
+ -3.3329 2.2913 0.0085 C 0 0 0
+ -3.2443 -2.0571 0.0213 C 0 0 0
+ -4.3953 0.0884 0.0290 C 0 0 0
+ 1.6061 -1.8321 -0.0365 C 0 0 0
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+ -4.4245 1.5566 0.0245 C 0 0 0
+ 3.5323 0.7345 1.3625 O 0 0 0
+ 4.1834 -0.6993 -0.3785 O 0 0 0
+ 3.0203 1.5028 -0.7958 O 0 0 0
+ 1.3474 2.1356 0.0000 H 0 0 0
+ -2.0836 -3.8046 0.0000 H 0 0 0
+ 0.3601 -3.6717 0.0000 H 0 0 0
+ -0.9014 3.3991 0.0000 H 0 0 0
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+ -4.1901 -2.6212 0.0000 H 0 0 0
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+ 12 25 1 0
+ 13 26 1 0
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+ 15 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1464-53-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 13 1 V2000
+ 0.6098 0.4733 -0.4620 C 0 0 0
+ -0.6098 0.4733 0.4620 C 0 0 0
+ 1.8874 0.4733 0.3798 C 0 0 0
+ 1.3777 -0.7106 -0.2371 O 0 0 0
+ -1.8874 0.4733 -0.3798 C 0 0 0
+ -1.3777 -0.7106 0.2371 O 0 0 0
+ 0.6098 1.4400 0.0000 H 0 0 0
+ -0.6098 1.4400 0.0000 H 0 0 0
+ 2.8188 0.2145 0.0000 H 0 0 0
+ 2.0180 1.4312 0.0000 H 0 0 0
+ -2.0180 1.4312 0.0000 H 0 0 0
+ -2.8188 0.2145 0.0000 H 0 0 0
+ 1 2 1 0
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+ 2 5 1 0
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+ 3 4 1 0
+ 5 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+584-48-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.0058 -0.6646 -0.0029 C 0 0 0
+ -1.3816 -0.8001 -0.0026 C 0 0 0
+ 0.5648 0.5952 -0.0006 C 0 0 0
+ 0.8564 -1.8678 0.0005 N 0 3 0
+ -2.1868 0.3234 0.0000 C 0 0 0
+ -0.2415 1.7193 0.0020 C 0 0 0
+ 2.4467 0.7811 -0.0004 Br 0 0 0
+ 0.3537 -2.9772 0.0035 O 0 0 0
+ 2.0685 -1.7484 0.0002 O 0 5 0
+ -1.6168 1.5830 0.0023 C 0 0 0
+ -3.6598 0.1779 -0.0002 N 0 3 0
+ -4.3696 1.1677 0.0021 O 0 0 0
+ -4.1622 -0.9317 -0.0026 O 0 5 0
+ -1.8095 -1.7445 0.0000 H 0 0 0
+ 0.1859 2.6640 0.0000 H 0 0 0
+ -2.2212 2.4255 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
+ 2 5 2 0
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+ 5 10 1 0
+ 5 11 1 0
+ 11 12 2 0
+ 11 13 1 0
+ 6 10 2 0
+ 2 14 1 0
+ 6 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+26196-45-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.1528 0.1493 0.0126 C 0 0 0
+ -0.6166 -1.1272 -0.0886 C 0 0 0
+ -0.3163 1.2453 0.1009 C 0 0 0
+ -2.6210 0.3367 0.0197 N 0 3 0
+ 0.7610 -1.3030 -0.1007 C 0 0 0
+ -1.4646 -2.2375 -0.1780 N 0 0 0
+ 1.0605 1.0706 0.0884 C 0 0 0
+ -3.1448 1.0738 -0.7963 O 0 0 0
+ -3.3053 -0.2462 0.8415 O 0 5 0
+ 1.5978 -0.2072 -0.0124 C 0 0 0
+ 1.9084 2.1820 0.1775 N 0 0 0
+ 3.3198 -0.4263 -0.0280 Cl 0 0 0
+ -0.7179 2.2049 0.0000 H 0 0 0
+ 1.1621 -2.2628 0.0000 H 0 0 0
+ -2.4963 -2.1040 0.0000 H 0 0 0
+ -1.0644 -3.1977 0.0000 H 0 0 0
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+ 1.5076 3.1420 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 4 8 2 0
+ 4 9 1 0
+ 5 10 2 0
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+ 10 12 1 0
+ 7 10 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+117929-14-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ -0.3073 -0.0030 -0.0342 C 0 0 0
+ -1.7704 -0.0040 0.0096 C 0 0 0
+ 0.3772 1.2282 0.0080 C 0 0 0
+ 0.3863 -1.2072 -0.1657 C 0 0 0
+ -2.4551 1.2265 -0.0530 C 0 0 0
+ -2.4630 -1.2062 0.1622 C 0 0 0
+ 1.7780 1.2107 0.0549 C 0 0 0
+ -0.3636 2.4327 -0.0191 C 0 0 0
+ 1.7506 -1.1880 -0.1342 C 0 0 0
+ -0.3765 -2.4836 -0.3905 C 0 0 0
+ -1.7146 2.4314 -0.0629 C 0 0 0
+ -3.8562 1.2086 -0.0936 C 0 0 0
+ -1.7025 -2.4879 0.3614 C 0 0 0
+ -3.8281 -1.1861 0.1381 C 0 0 0
+ 2.4369 0.0164 -0.0126 C 0 0 0
+ -4.5147 0.0158 -0.0009 C 0 0 0
+ 3.9159 0.0028 0.0444 N 0 3 0
+ 4.5179 -1.0544 -0.0146 O 0 0 0
+ 4.5309 1.0487 0.1503 O 0 5 0
+ 2.3130 2.1042 0.0000 H 0 0 0
+ 0.1441 3.3420 0.0000 H 0 0 0
+ 2.2802 -2.0847 0.0000 H 0 0 0
+ -0.5603 -3.5087 0.0000 H 0 0 0
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+ -2.2233 3.3401 0.0000 H 0 0 0
+ -4.3912 2.1021 0.0000 H 0 0 0
+ -2.6779 -2.8529 0.0000 H 0 0 0
+ -1.5154 -3.5124 0.0000 H 0 0 0
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+ 10 23 1 0
+ 10 24 1 0
+ 11 25 1 0
+ 12 26 1 0
+ 13 27 1 0
+ 13 28 1 0
+ 14 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100593-23-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ 0.4824 -0.7130 0.0114 C 0 0 0
+ -0.9810 -0.5501 -0.0008 C 0 0 0
+ 1.2657 0.3393 0.0032 C 0 0 0
+ 1.0371 -2.0784 0.0389 C 0 0 0
+ -1.5134 0.6487 -0.0199 C 0 0 0
+ -1.8228 -1.7601 0.0095 C 0 0 0
+ 2.7265 0.1530 0.0158 C 0 0 0
+ 0.6728 1.6873 -0.0188 C 0 0 0
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+ 0.1212 -3.2288 0.0528 C 0 0 0
+ -2.9795 0.7882 -0.0317 C 0 0 0
+ -0.6382 1.8333 -0.0288 C 0 0 0
+ -1.1827 -3.0838 0.0308 C 0 0 0
+ -3.1317 -1.6323 -0.0011 C 0 0 0
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+ -3.7379 -0.2889 -0.0230 C 0 0 0
+ -3.5458 2.0191 -0.0510 N 0 0 0
+ 4.4604 1.2928 -0.7994 O 0 0 0
+ 3.3796 2.1326 0.8060 O 0 5 0
+ -4.7585 2.1314 -0.0607 O 0 0 0
+ 1.2745 2.5062 0.0000 H 0 0 0
+ 2.7381 -3.1776 0.0000 H 0 0 0
+ 0.5111 -4.1672 0.0000 H 0 0 0
+ -1.0449 2.7646 0.0000 H 0 0 0
+ -1.7695 -3.9135 0.0000 H 0 0 0
+ -3.7239 -2.4581 0.0000 H 0 0 0
+ 4.2372 -1.1935 0.0000 H 0 0 0
+ -4.7496 -0.1927 0.0000 H 0 0 0
+ 1 2 1 0
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+ 2 5 2 0
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+ 10 24 1 0
+ 12 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+33203-82-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 50 52 1 V2000
+ 4.7720 0.6144 -0.2676 N 0 0 0
+ 5.5980 1.0927 0.8437 C 0 0 0
+ 5.2300 0.7879 -1.6484 C 0 0 0
+ 3.5621 -0.0063 -0.0130 C 0 0 0
+ 4.9577 2.3408 1.4547 C 0 0 0
+ 5.8480 -0.5192 -2.1487 C 0 0 0
+ 2.3791 0.6696 -0.2805 C 0 0 0
+ 3.5520 -1.3094 0.5054 C 0 0 0
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+ 2.3883 -1.9530 0.7689 C 0 0 0
+ 1.1549 -1.3044 0.5191 C 0 0 0
+ 0.0027 0.6891 -0.2794 O 0 3 0
+ 0.0043 -1.9164 0.7705 N 0 0 0
+ -1.1596 0.0560 -0.0203 C 0 0 0
+ -1.1469 -1.3023 0.5284 C 0 0 0
+ -2.3736 0.6734 -0.2638 C 0 0 0
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+ 23 46 1 0
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+ 24 49 1 0
+ 24 50 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+646-06-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ 0.7708 -1.0242 -0.0768 C 0 0 0
+ -0.7709 -1.0242 -0.0768 C 0 0 0
+ 1.1429 0.3495 0.1609 O 0 0 0
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+ 3 5 1 0
+ 4 5 1 0
+ 1 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100-74-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.6708 -0.2693 -0.3161 N 0 0 0
+ 0.2611 -1.3011 0.1578 C 0 0 0
+ -0.2066 1.0069 0.2437 C 0 0 0
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+ 7 20 1 0
+ 7 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+10443-65-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ -0.4644 -0.6556 -0.0014 C 0 0 0
+ -1.6521 0.2109 -0.0004 C 0 0 0
+ 1.2647 0.1101 -0.0001 Br 0 0 0
+ -0.6061 -1.9795 0.0022 C 0 0 0
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+ 2 1 1 0
+ 3 1 1 0
+ 4 1 2 0
+ 5 2 2 0
+ 6 2 1 0
+ 4 7 1 0
+ 4 8 1 0
+ 6 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+627-18-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ -1.4224 -0.1958 0.0000 C 0 0 0
+ -2.7727 0.5236 0.0000 C 0 0 0
+ -0.2941 0.8376 0.0000 C 0 0 0
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+ 3 5 1 0
+ 1 6 1 0
+ 1 7 1 0
+ 2 8 1 0
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+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+39156-41-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ -6.0579 -0.8831 0.0489 C 0 0 0
+ -6.9565 0.0575 -0.4506 C 0 0 0
+ -4.8678 -0.4674 0.6208 C 0 0 0
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+ -5.2525 -2.9089 0.5650 C 0 0 0
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+ 13 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+230-27-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ 0.7361 -0.3686 -0.0015 C 0 0 0
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+ 14 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1321-74-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 0.7038 -0.2139 -0.0021 C 0 0 0
+ -0.7038 -0.2139 -0.0005 C 0 0 0
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+ 10 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4569-77-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -0.4385 0.7511 -0.0044 C 0 0 0
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+ 16 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+161697-04-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 34 1 V2000
+ -0.3573 0.3952 0.0034 C 0 0 0
+ -0.6021 -1.0020 0.0007 C 0 0 0
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+ 16 32 1 0
+ 16 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98-11-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.4026 0.0001 -0.0275 C 0 0 0
+ 1.0936 -1.1972 -0.0099 C 0 0 0
+ 1.0935 1.1971 -0.0098 C 0 0 0
+ -1.3586 0.0002 -0.0799 S 0 0 0
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+ 7 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+107097-80-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 60 60 1 V2000
+ -1.4109 0.8176 -0.5532 C 0 0 0
+ -2.0487 -0.4891 -0.9490 C 0 0 0
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+ 29 59 1 0
+ 29 60 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1070-70-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 27 1 V2000
+ 4.2865 -0.0649 -0.0010 C 0 0 0
+ 3.0490 0.4697 -0.0002 O 0 0 0
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+ 14 27 1 0
+ 14 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+496-72-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.6724 0.7696 0.0018 C 0 0 0
+ -1.0749 -0.5658 0.0004 C 0 0 0
+ 0.6785 1.0823 0.0017 C 0 0 0
+ -1.6296 1.7915 -0.0025 N 0 0 0
+ -0.1219 -1.5730 -0.0011 C 0 0 0
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+ 6 14 1 0
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+ 8 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+103-50-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 2.3973 -0.4940 -0.0405 C 0 0 0
+ 1.1471 -1.3352 -0.0151 C 0 0 0
+ 3.3232 -0.6007 0.9807 C 0 0 0
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+ -2.6211 0.3885 1.0847 C 0 0 0
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+ -3.7677 1.1599 1.1019 C 0 0 0
+ -4.6909 1.0491 0.0786 C 0 0 0
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+ 9 24 1 0
+ 11 25 1 0
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+ 13 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+632-79-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 16 1 V2000
+ 0.7056 -1.7229 0.0017 C 0 0 0
+ -0.7056 -1.7229 0.0015 C 0 0 0
+ 1.3954 -0.5193 0.0010 C 0 0 0
+ 1.1108 -3.1416 -0.0033 C 0 0 0
+ -1.3954 -0.5194 0.0007 C 0 0 0
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+ 2.2534 -3.5524 -0.0052 O 0 0 0
+ -0.6918 0.6773 0.0000 C 0 0 0
+ -3.2864 -0.5089 0.0012 Br 0 0 0
+ -2.2532 -3.5526 0.0029 O 0 0 0
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+ 6 9 1 0
+ 7 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+102000-59-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.1126 0.0000 0.0172 C 0 0 0
+ 0.5961 -1.2138 0.0044 C 0 0 0
+ 0.5955 1.2138 0.0056 C 0 0 0
+ -1.5812 -0.0002 0.0365 C 0 0 0
+ 1.9831 -1.2001 -0.0196 C 0 0 0
+ -0.0892 -2.4215 0.0152 N 0 0 0
+ 1.9829 1.2006 -0.0184 C 0 0 0
+ -0.0901 2.4212 0.0176 N 0 0 0
+ -2.2706 0.0030 -1.1221 O 0 0 0
+ -2.1752 -0.0034 1.0972 O 0 0 0
+ 2.6681 0.0006 -0.0308 C 0 0 0
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+ -1.1298 -2.4293 0.0000 H 0 0 0
+ 0.4378 -3.3188 0.0000 H 0 0 0
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+ 0.4366 3.3186 0.0000 H 0 0 0
+ -1.1307 2.4287 0.0000 H 0 0 0
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+ 9 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+25057-89-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -1.5225 0.6964 -0.3726 C 0 0 0
+ -1.4003 -0.6580 -0.0241 C 0 0 0
+ -0.3767 1.4212 -0.6752 N 0 0 0
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+ -3.7806 -0.7841 0.2567 C 0 0 0
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+ 2.9833 -1.0093 -1.4037 C 0 0 0
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+ -0.5442 2.4242 0.0000 H 0 0 0
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+ 16 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6281-23-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.1572 0.0788 -0.0037 C 0 0 0
+ -0.9824 -0.6441 -0.0035 O 0 0 0
+ -0.1908 1.4142 -0.0009 C 0 0 0
+ 1.4740 -0.4400 -0.0011 C 0 0 0
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+ -1.5928 1.4612 0.0011 C 0 0 0
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+ -3.4564 -0.2326 0.0010 N 0 3 0
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+ -4.3377 0.6082 0.0036 O 0 0 0
+ -3.7439 -1.4161 -0.0003 O 0 5 0
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+ 0.4425 2.2059 0.0000 H 0 0 0
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+ 7 17 1 0
+ 12 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+133831-61-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -1.6103 -0.6688 0.2170 C 0 0 0
+ -2.8189 -0.1267 -0.2241 C 0 0 0
+ -0.4754 0.3245 1.1282 S 0 0 0
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+ -3.3943 -2.2302 -1.2141 C 0 0 0
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+ 0.9929 0.9390 -1.0325 Cl 0 0 0
+ -0.3517 -2.3167 0.0000 H 0 0 0
+ -4.6611 -0.6042 0.0000 H 0 0 0
+ -2.0595 -3.7721 0.0000 H 0 0 0
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+ 12 14 1 0
+ 13 15 1 0
+ 13 16 1 0
+ 8 9 1 0
+ 4 17 1 0
+ 5 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+53-94-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.1077 -0.3835 -0.0011 C 0 0 0
+ -1.5909 -0.4220 -0.0007 C 0 0 0
+ 0.3214 0.9416 -0.0002 C 0 0 0
+ 0.8371 -1.4126 0.0031 C 0 0 0
+ -2.0889 0.8780 0.0005 C 0 0 0
+ -2.4821 -1.4971 -0.0012 C 0 0 0
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+ -0.2254 2.6075 0.0000 H 0 0 0
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+ -3.8183 2.0779 0.0000 H 0 0 0
+ -4.5068 -2.0692 0.0000 H 0 0 0
+ -5.3570 0.2016 0.0000 H 0 0 0
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+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+134785-76-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 39 1 V2000
+ 2.0340 -1.0591 0.0945 C 0 0 0
+ 0.8293 -0.1981 0.1211 C 0 0 0
+ 3.3792 -0.4477 -0.0072 C 0 0 0
+ 1.9108 -2.3539 0.1659 N 0 0 0
+ -0.4350 -0.7736 0.0700 C 0 0 0
+ 0.9671 1.1918 0.2033 C 0 0 0
+ 3.9446 -0.2051 -1.2588 C 0 0 0
+ 4.0823 -0.1073 1.1487 C 0 0 0
+ 3.0643 -3.1718 0.2410 O 0 0 0
+ -1.5643 0.0447 0.0960 C 0 0 0
+ -0.1365 1.9967 0.2290 C 0 0 0
+ 5.1977 0.3645 -1.3483 C 0 0 0
+ 5.3344 0.4617 1.0490 C 0 0 0
+ -1.4074 1.4398 0.1734 C 0 0 0
+ -2.8996 -0.2059 0.0612 N 0 0 0
+ 5.8946 0.6956 -0.1972 C 0 0 0
+ -2.6851 1.9695 0.1815 N 0 0 0
+ -3.5591 0.9231 0.1114 C 0 0 0
+ 7.1217 1.2533 -0.2899 F 0 0 0
+ -4.9384 1.0392 0.0948 N 0 0 0
+ -5.7047 -0.0551 -0.0834 C 0 0 0
+ -7.0394 0.0707 -0.2070 O 0 0 0
+ -5.1910 -1.1550 -0.1326 O 0 0 0
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+ -8.7070 -0.5185 0.0000 H 0 0 0
+ -8.4547 -1.9502 0.0000 H 0 0 0
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+ 17 33 1 0
+ 20 34 1 0
+ 24 35 1 0
+ 24 36 1 0
+ 24 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2310-17-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
+ -2.2603 0.1979 0.2722 C 0 0 0
+ -3.3172 1.0361 -0.0818 C 0 0 0
+ -1.1299 1.0077 0.3846 N 0 0 0
+ -2.4765 -1.1617 0.4335 C 0 0 0
+ -2.8203 2.2940 -0.1732 O 0 0 0
+ -4.5841 0.5047 -0.2661 C 0 0 0
+ -1.5079 2.2714 0.1076 C 0 0 0
+ 0.2209 0.5655 0.7397 C 0 0 0
+ -3.7409 -1.6839 0.2427 C 0 0 0
+ -4.7939 -0.8511 -0.0985 C 0 0 0
+ -0.7739 3.2408 0.1117 O 0 0 0
+ 1.1284 0.1241 -0.7676 S 0 0 0
+ -6.3812 -1.5151 -0.3290 Cl 0 0 0
+ 2.9851 -0.4543 0.0765 P 0 0 0
+ 3.8735 -1.1997 -1.0403 O 0 0 0
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+ 5.0299 -1.7111 -0.3745 C 0 0 0
+ 3.8307 1.7633 -0.4991 C 0 0 0
+ 5.9215 -2.4354 -1.3850 C 0 0 0
+ 4.5657 3.0336 -0.0665 C 0 0 0
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+ 19 29 1 0
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+ 20 31 1 0
+ 20 32 1 0
+ 20 33 1 0
+ 21 34 1 0
+ 21 35 1 0
+ 21 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+313-80-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 28 1 V2000
+ 0.7533 0.0442 -0.0019 C 0 0 0
+ -0.7176 -0.0086 -0.0012 C 0 0 0
+ 1.3814 1.1955 -0.0008 C 0 0 0
+ 1.4898 -1.2336 0.0022 C 0 0 0
+ -1.4527 1.2713 0.0009 C 0 0 0
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+ -0.6743 2.5181 0.0020 C 0 0 0
+ -2.7656 1.2335 0.0012 C 0 0 0
+ -0.6121 -2.4256 -0.0038 C 0 0 0
+ -2.7105 -1.1649 -0.0008 N 0 0 0
+ 3.5199 0.0599 -0.0032 C 0 0 0
+ -3.4078 -0.0985 -0.0006 C 0 0 0
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+ -1.1899 3.4924 0.0000 H 0 0 0
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+ -1.1800 -3.3704 0.0000 H 0 0 0
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+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+619-17-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -1.4731 0.1183 0.0023 C 0 0 0
+ -0.7347 -1.0468 0.0208 C 0 0 0
+ -0.8395 1.3512 -0.0088 C 0 0 0
+ -2.9517 0.0514 -0.0121 N 0 3 0
+ 0.6538 -0.9910 0.0286 C 0 0 0
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+ -3.6076 1.0776 -0.0285 O 0 0 0
+ -3.5125 -1.0298 -0.0075 O 0 5 0
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+ 2.7697 0.3299 0.0249 C 0 0 0
+ 3.4529 0.2798 -1.1357 O 0 0 0
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+ -1.2174 -1.9676 0.0000 H 0 0 0
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+ 11 13 2 0
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+ 2 14 1 0
+ 3 15 1 0
+ 6 16 1 0
+ 10 17 1 0
+ 10 18 1 0
+ 12 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+116374-66-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 46 1 V2000
+ 1.2093 0.6804 -0.1596 C 0 0 0
+ 0.4264 -0.4374 -0.5085 C 0 0 0
+ 2.5341 0.4847 0.3110 C 0 0 0
+ 0.6987 1.9852 -0.2765 C 0 0 0
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+ 3.3080 1.6140 0.6573 C 0 0 0
+ 1.4762 3.0473 0.0669 C 0 0 0
+ -0.6797 2.2024 -0.7720 N 0 3 0
+ 2.3390 -1.8265 0.1072 C 0 0 0
+ 0.2862 -2.8747 -0.7000 C 0 0 0
+ -1.7480 -0.4397 0.1948 C 0 0 0
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+ -0.9444 2.0015 -1.9437 O 0 0 0
+ -1.5488 2.5820 -0.0077 O 0 5 0
+ 2.9081 -3.1098 0.2404 C 0 0 0
+ 0.8719 -4.0945 -0.5576 C 0 0 0
+ -3.2062 -0.4400 -0.2685 C 0 0 0
+ 2.1802 -4.2096 -0.0875 C 0 0 0
+ -4.1264 -0.5984 0.9435 C 0 0 0
+ -5.5264 -0.5986 0.4987 N 0 0 0
+ -6.3522 -0.7532 1.7037 C 0 0 0
+ -5.8009 0.7434 -0.0319 C 0 0 0
+ -0.8921 0.7147 0.0000 H 0 0 0
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+ -3.5298 -1.4043 0.0000 H 0 0 0
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+ -7.3378 -0.9377 0.0000 H 0 0 0
+ -6.1677 -1.7388 0.0000 H 0 0 0
+ -4.8185 0.9443 0.0000 H 0 0 0
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+ -6.7833 0.5425 0.0000 H 0 0 0
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+ 22 37 1 0
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+ 24 39 1 0
+ 24 40 1 0
+ 24 41 1 0
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+ 25 43 1 0
+ 25 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+102-70-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 24 1 V2000
+ -0.1244 -0.2374 -0.1376 N 0 0 0
+ 0.8191 -1.2766 -0.5711 C 0 0 0
+ 0.2821 1.0067 -0.8046 C 0 0 0
+ -1.4365 -0.6023 -0.6883 C 0 0 0
+ 2.1929 -0.9619 -0.0375 C 0 0 0
+ 0.1881 2.1527 0.1694 C 0 0 0
+ -2.3921 -0.8918 0.4404 C 0 0 0
+ 2.7968 -1.8099 0.7577 C 0 0 0
+ 1.2304 2.9165 0.3848 C 0 0 0
+ -3.5356 -0.2564 0.5098 C 0 0 0
+ -0.0088 -1.8032 0.0000 H 0 0 0
+ 1.1974 -2.1819 0.0000 H 0 0 0
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+ 1.1556 1.4536 0.0000 H 0 0 0
+ -1.1988 0.3496 0.0000 H 0 0 0
+ -2.1472 0.0741 0.0000 H 0 0 0
+ 2.5416 -0.0448 0.0000 H 0 0 0
+ -0.7044 2.5602 0.0000 H 0 0 0
+ -2.4964 -1.8674 0.0000 H 0 0 0
+ 2.3893 -2.7024 0.0000 H 0 0 0
+ 3.7735 -1.7166 0.0000 H 0 0 0
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+ -3.5517 0.7246 0.0000 H 0 0 0
+ -4.3771 -0.7608 0.0000 H 0 0 0
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+ 8 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 10 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+71711-58-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 40 1 V2000
+ 0.1945 0.5200 0.0036 C 0 0 0
+ -0.0914 -0.8672 0.0017 C 0 0 0
+ 1.6001 0.9499 0.0025 C 0 0 0
+ -0.7797 1.4185 0.0008 N 0 0 0
+ -1.4325 -1.2914 0.0025 C 0 0 0
+ 0.9541 -1.8185 -0.0015 C 0 0 0
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+ -2.0661 1.0663 -0.0041 C 0 0 0
+ -2.4380 -0.3027 0.0052 C 0 0 0
+ -1.7544 -2.6338 0.0002 N 0 0 0
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+ -4.3844 1.6698 -0.0130 C 0 0 0
+ -4.7459 0.3235 0.0087 C 0 0 0
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+ -2.7629 -2.9328 0.0000 H 0 0 0
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+ -2.8228 3.0669 0.0000 H 0 0 0
+ -4.0825 -1.6662 0.0000 H 0 0 0
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+ -5.7641 0.0592 0.0000 H 0 0 0
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+ 18 32 1 0
+ 18 33 1 0
+ 18 34 1 0
+ 19 35 1 0
+ 20 36 1 0
+ 21 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+103-69-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.0472 -0.2619 0.0029 C 0 0 0
+ 0.8829 -1.2933 0.0014 C 0 0 0
+ 0.3845 1.0587 0.0019 C 0 0 0
+ -1.4136 -0.5516 -0.0003 N 0 0 0
+ 2.2334 -1.0033 -0.0012 C 0 0 0
+ 1.7360 1.3415 -0.0007 C 0 0 0
+ -2.3933 0.5377 0.0013 C 0 0 0
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+ -3.8069 -0.0478 -0.0029 C 0 0 0
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+ -2.8981 1.4488 0.0000 H 0 0 0
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+ -4.7692 -0.4464 0.0000 H 0 0 0
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+ 7 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5869-25-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ -1.2157 -0.0079 0.0021 C 0 0 0
+ -0.5771 -1.1324 0.0017 C 0 0 0
+ -0.2900 1.1239 0.0013 C 0 0 0
+ -2.6640 0.1602 -0.0025 C 0 0 0
+ 0.8616 -0.8242 0.0005 C 0 0 0
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+ -0.8137 2.3243 0.0011 C 0 0 0
+ -3.1573 1.5479 -0.0015 C 0 0 0
+ -3.4014 -0.9242 -0.0067 C 0 0 0
+ 2.0416 -1.7089 -0.0015 C 0 0 0
+ -2.7219 -2.2385 0.0036 C 0 0 0
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+ -2.2715 2.5278 0.0013 C 0 0 0
+ 3.2547 -1.2040 -0.0023 C 0 0 0
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+ 4.6961 0.7785 -0.0004 N 0 0 0
+ -0.9356 -3.3420 0.0000 H 0 0 0
+ -0.1518 3.1967 0.0000 H 0 0 0
+ -4.2312 1.7619 0.0000 H 0 0 0
+ -4.4945 -0.8585 0.0000 H 0 0 0
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+ -3.3313 -3.1483 0.0000 H 0 0 0
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+ -2.6455 3.5570 0.0000 H 0 0 0
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+ 4.8360 1.8646 0.0000 H 0 0 0
+ 1 2 2 0
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+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
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+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 17 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+120693-41-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 45 1 V2000
+ -1.3115 -0.1703 0.2808 C 0 0 0
+ -1.9925 -1.4641 0.6185 C 0 0 1
+ 0.0965 -0.1457 0.1448 C 0 0 0
+ -2.0169 0.9758 0.1089 C 0 0 0
+ -3.4625 -1.5580 0.2574 C 0 0 2
+ -2.4458 -2.1745 -0.5356 O 0 0 0
+ 0.7567 1.1220 -0.1778 C 0 0 0
+ 0.8506 -1.3059 0.3152 C 0 0 0
+ -3.5191 0.9504 0.2458 C 0 0 1
+ -1.3838 2.1847 -0.1966 C 0 0 0
+ -4.0644 -0.3247 -0.3951 C 0 0 1
+ 2.1425 1.1770 -0.3171 C 0 0 0
+ -0.0388 2.2763 -0.3413 C 0 0 0
+ 2.2362 -1.2513 0.1775 C 0 0 0
+ -3.8719 0.9803 1.6302 O 0 0 0
+ -3.7600 -0.3278 -1.7913 O 0 0 0
+ 2.8966 0.0177 -0.1461 C 0 0 0
+ 2.8205 2.4811 -0.6498 C 0 0 0
+ 3.0310 -2.4061 0.3441 C 0 0 0
+ 4.3019 0.0366 -0.2785 C 0 0 0
+ 3.1794 3.2140 0.6444 C 0 0 0
+ 4.3781 -2.3179 0.2033 C 0 0 0
+ 5.0064 -1.1106 -0.1047 C 0 0 0
+ -1.0951 -1.9854 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 20 36 1 0
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+ 21 38 1 0
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+ 22 40 1 0
+ 23 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+84736-60-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -1.0392 -0.1294 0.0043 C 0 0 0
+ -0.2805 -1.2929 0.0040 C 0 0 0
+ -0.4081 1.1074 0.0028 C 0 0 0
+ -2.4364 -0.2036 0.0004 N 0 0 0
+ 1.0983 -1.2163 0.0022 C 0 0 0
+ 0.9715 1.1772 0.0010 C 0 0 0
+ -3.1712 0.9263 0.0007 C 0 0 0
+ -3.0785 -1.4656 -0.0040 O 0 0 0
+ 1.7238 0.0172 0.0007 C 0 0 0
+ -4.3824 0.8620 -0.0028 O 0 0 0
+ 3.2020 0.0956 -0.0013 N 0 3 0
+ 3.7542 1.1812 -0.0026 O 0 0 0
+ 3.8660 -0.9255 -0.0016 O 0 5 0
+ -0.7489 -2.2180 0.0000 H 0 0 0
+ -0.9718 1.9777 0.0000 H 0 0 0
+ 1.6653 -2.0845 0.0000 H 0 0 0
+ 1.4434 2.1006 0.0000 H 0 0 0
+ -2.7010 1.8505 0.0000 H 0 0 0
+ -3.5487 -2.3898 0.0000 H 0 0 0
+ 1 2 1 0
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+ 11 13 1 0
+ 6 9 2 0
+ 2 14 1 0
+ 3 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 7 18 1 0
+ 8 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+603-85-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.4969 -0.3639 0.0361 C 0 0 0
+ -0.4902 0.6060 -0.0612 C 0 0 0
+ 1.9242 0.0277 0.0147 N 0 3 0
+ 0.1471 -1.6955 0.1587 C 0 0 0
+ -1.8324 0.2331 -0.0401 C 0 0 0
+ -0.1387 1.9556 -0.1796 N 0 0 0
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+ 2.3435 0.8451 0.8144 O 0 5 0
+ -1.1852 -2.0641 0.1848 C 0 0 0
+ -2.1744 -1.1038 0.0777 C 0 0 0
+ -2.8045 1.1797 -0.1347 O 0 0 0
+ 0.8837 -2.4225 0.0000 H 0 0 0
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+ -0.8756 2.6823 0.0000 H 0 0 0
+ -1.4416 -3.0668 0.0000 H 0 0 0
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+ 5 11 1 0
+ 9 10 2 0
+ 4 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 9 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7417-67-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.1951 -0.2487 -0.0012 N 0 0 0
+ -1.0914 0.1528 -0.0003 C 0 0 0
+ 1.1437 0.6255 0.0000 N 0 0 0
+ 0.5163 -1.6781 0.0027 C 0 0 0
+ -1.4218 1.6232 0.0020 C 0 0 0
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+ -0.4488 -1.8950 0.0000 H 0 0 0
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+ -0.4567 1.8401 0.0000 H 0 0 0
+ -1.6387 2.5883 0.0000 H 0 0 0
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+ 2 6 2 0
+ 3 7 2 0
+ 4 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3032-55-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ -0.0001 0.6790 -0.6038 C 0 0 0
+ -1.2494 1.0831 0.1816 C 0 0 0
+ 1.2491 1.0835 0.1816 C 0 0 0
+ 0.0001 -0.8360 -0.8175 C 0 0 0
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+ 0.0002 -1.4958 0.4500 O 0 0 0
+ -3.5330 1.1036 0.2220 N 0 3 0
+ 3.5327 1.1046 0.2220 N 0 3 0
+ 0.0004 -2.8872 0.1872 N 0 3 0
+ -3.3649 1.6557 1.2946 O 0 0 0
+ -4.6617 0.8940 -0.1849 O 0 5 0
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+ -0.7354 1.7914 0.0000 H 0 0 0
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+ 5 25 1 0
+ 5 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+42017-89-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 38 1 V2000
+ -3.9245 0.6526 0.2991 C 0 0 0
+ -5.2114 1.2706 -0.1839 C 0 0 0
+ -3.8016 -0.6682 -0.2322 O 0 0 0
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+ -5.5396 2.5169 0.1912 O 0 0 0
+ -5.9476 0.6441 -0.9087 O 0 0 0
+ -2.4866 -0.9964 -0.1667 C 0 0 0
+ -1.9256 -1.3721 1.0486 C 0 0 0
+ -1.7052 -0.9614 -1.3166 C 0 0 0
+ -0.5919 -1.7059 1.1195 C 0 0 0
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+ 18 35 1 0
+ 19 36 1 0
+ 20 37 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+55804-66-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 45 1 V2000
+ -2.5083 -1.8376 0.3725 O 0 0 0
+ -1.7755 -0.9632 -0.0507 C 0 0 0
+ -0.5657 -1.2568 -0.5873 O 0 0 0
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+ 2.1147 -2.2762 -0.6286 C 0 0 0
+ 1.2537 1.8529 0.0751 C 0 0 0
+ -5.9469 0.2972 0.1052 C 0 0 0
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+ -6.8262 -0.9549 0.1026 C 0 0 0
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+ 23 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+109460-96-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ 0.6411 -0.7970 -0.5234 C 0 0 0
+ -0.5474 0.0501 -0.6642 C 0 0 0
+ 1.8596 -0.2394 -0.1119 C 0 0 0
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+ -1.7265 -0.3107 -0.0516 C 0 0 0
+ 2.9726 -1.0448 0.0176 C 0 0 0
+ 1.9780 1.6101 0.2638 Br 0 0 0
+ 1.6861 -2.9581 -0.6590 C 0 0 0
+ -2.9573 0.4478 -0.3210 C 0 0 0
+ -1.7543 -1.4245 0.8480 C 0 0 0
+ 2.8877 -2.3982 -0.2574 C 0 0 0
+ -4.1117 0.0945 0.2790 O 0 0 0
+ -2.9337 1.3933 -1.0846 O 0 0 0
+ -1.7763 -2.3081 1.5616 N 0 0 0
+ -5.3269 0.8434 0.0130 C 0 0 0
+ -0.3842 1.0540 0.0000 H 0 0 0
+ -0.3509 -2.6131 0.0000 H 0 0 0
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+ 4 17 1 0
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+ 8 19 1 0
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+ 15 21 1 0
+ 15 22 1 0
+ 15 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5443-49-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 1.3249 -0.8728 0.1164 C 0 0 0
+ 0.0399 -1.5872 0.1273 C 0 0 0
+ 1.5439 0.1943 0.9943 C 0 0 0
+ 2.3377 -1.2603 -0.7683 C 0 0 0
+ -1.1214 -0.8922 0.0867 C 0 0 0
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+ -2.3507 -1.5607 0.2708 C 0 0 0
+ -1.0962 0.9742 -0.2165 Br 0 0 0
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+ -3.3922 -0.9374 0.2343 O 0 0 0
+ 0.0237 -2.6021 0.0000 H 0 0 0
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+ 6 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+101-90-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 1.1968 0.1925 0.0869 C 0 0 0
+ 0.0003 0.8870 0.0019 C 0 0 0
+ 2.3716 0.8700 0.1752 O 0 0 0
+ 1.1937 -1.1955 0.0876 C 0 0 0
+ -1.1967 0.1929 -0.0875 C 0 0 0
+ 3.4091 -0.1100 0.2476 C 0 0 0
+ -0.0006 -1.8848 0.0036 C 0 0 0
+ -2.3714 0.8710 -0.1714 O 0 0 0
+ -1.1941 -1.1946 -0.0918 C 0 0 0
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+ -3.4090 -0.1084 -0.2501 C 0 0 0
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+ -4.7656 0.5924 -0.3472 C 0 0 0
+ -5.8765 -0.4562 -0.4315 C 0 0 0
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+ 0.0005 1.9247 0.0000 H 0 0 0
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+ 3.9855 -0.9729 0.0000 H 0 0 0
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+ -3.9857 -0.9711 0.0000 H 0 0 0
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+ -4.7353 1.6296 0.0000 H 0 0 0
+ -6.9138 -0.4275 0.0000 H 0 0 0
+ -5.5066 -1.4257 0.0000 H 0 0 0
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+ 12 27 1 0
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+ 15 29 1 0
+ 15 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+50-33-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 45 1 V2000
+ 0.2359 0.8426 -0.2286 N 0 0 0
+ -0.0688 -0.5123 -0.3251 N 0 0 0
+ 1.5116 1.3427 0.0550 C 0 0 0
+ -0.8466 1.6127 -0.4475 C 0 0 0
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+ -1.9285 -1.7776 -0.7526 O 0 0 0
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+ -3.0585 0.8257 0.3699 C 0 0 0
+ 1.7218 -3.3656 1.1490 C 0 0 0
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+ -5.4237 0.3275 1.0021 C 0 0 0
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+ -4.9785 1.2086 0.0000 H 0 0 0
+ -6.1221 1.0253 0.0000 H 0 0 0
+ -7.1725 0.5484 0.0000 H 0 0 0
+ -7.6071 -0.7784 0.0000 H 0 0 0
+ -6.2803 -1.2130 0.0000 H 0 0 0
+ 1 2 1 0
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+ 23 42 1 0
+ 23 43 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+584-84-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -1.2630 0.3405 0.0038 C 0 0 0
+ -0.2682 -0.6443 0.0044 C 0 0 0
+ -0.8833 1.7642 0.0003 C 0 0 0
+ -2.5419 -0.0064 0.0009 N 0 0 0
+ 1.0789 -0.2646 0.0016 C 0 0 0
+ 0.4481 2.1279 -0.0024 C 0 0 0
+ -1.9521 2.8266 -0.0008 C 0 0 0
+ -2.8617 -1.2148 -0.0013 C 0 0 0
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+ -3.1707 -2.3826 -0.0035 O 0 0 0
+ 3.2322 -0.8461 0.0000 C 0 0 0
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+ -0.5270 -1.6462 0.0000 H 0 0 0
+ 0.7070 3.1298 0.0000 H 0 0 0
+ -1.2226 3.5605 0.0000 H 0 0 0
+ -2.6860 3.5561 0.0000 H 0 0 0
+ -2.6816 2.0927 0.0000 H 0 0 0
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+ 7 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+110-05-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 27 1 V2000
+ -1.7846 -0.0140 0.0028 C 0 0 0
+ -0.4767 0.5589 -0.0549 O 0 0 0
+ -2.0022 -0.9123 -1.2164 C 0 0 0
+ -1.9212 -0.8454 1.2799 C 0 0 0
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+ 1.7846 0.0140 0.0029 C 0 0 0
+ 2.8306 -1.1026 0.0049 C 0 0 0
+ 2.0022 0.9145 -1.2148 C 0 0 0
+ 1.9212 0.8432 1.2814 C 0 0 0
+ -3.0430 -0.6602 0.0000 H 0 0 0
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+ 10 27 1 0
+ 10 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+132335-15-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ 0.0478 1.8364 -0.2456 C 0 0 0
+ -0.5163 0.4423 -0.1130 C 0 0 0
+ 1.5757 1.9962 -0.2714 C 0 0 0
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+ 14 27 1 0
+ 15 28 1 0
+ 16 29 1 0
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+ 18 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+527-85-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 1.6164 -0.2797 -0.0161 C 0 0 0
+ 2.2830 -0.6610 1.0915 N 0 0 0
+ 2.2302 0.0293 -1.0187 O 0 0 0
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+ 9 18 1 0
+ 10 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+80-43-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 43 1 V2000
+ 3.0048 -0.2712 -0.0002 C 0 0 0
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+ 20 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+109-21-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ 0.1693 -0.4197 0.0000 O 0 0 0
+ -1.0442 0.1540 0.0000 C 0 0 0
+ 1.3631 0.4070 0.0000 C 0 0 0
+ -2.2832 -0.7040 0.0000 C 0 0 0
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+ 10 25 1 0
+ 10 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+305-03-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 38 1 V2000
+ -1.0672 0.2902 0.1064 C 0 0 0
+ -2.3814 -0.1773 0.0339 N 0 0 0
+ -0.3821 0.2568 1.3141 C 0 0 0
+ -0.4403 0.7844 -1.0308 C 0 0 0
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+ 16 37 1 0
+ 18 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+142-96-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ 0.0000 -0.3893 0.0000 O 0 0 0
+ -1.1472 0.4627 0.0000 C 0 0 0
+ 1.1472 0.4627 0.0000 C 0 0 0
+ -2.4167 -0.3913 0.0000 C 0 0 0
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+ -3.2006 -1.2293 0.0000 H 0 0 0
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+ 9 26 1 0
+ 9 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4067-16-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 43 1 V2000
+ 0.6309 -0.4326 -0.0047 C 0 0 0
+ -0.6309 0.4326 0.0047 C 0 0 0
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+ 16 43 1 0
+ 16 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+600-24-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.4350 -0.5813 -0.4884 C 0 0 0
+ -0.7544 0.1310 -0.0147 N 0 3 0
+ 1.6686 -0.0641 0.2542 C 0 0 0
+ 0.2714 -2.0793 -0.2239 C 0 0 0
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+ 4 12 1 0
+ 4 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+24305-27-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 50 1 V2000
+ -2.6520 0.6761 0.3883 N 0 0 0
+ -2.8146 1.7916 -0.5555 C 0 0 1
+ -1.5131 -0.0120 0.6024 C 0 0 0
+ -3.9394 0.4391 1.0663 C 0 0 0
+ -4.2873 2.2462 -0.4783 C 0 0 0
+ -1.9154 2.9300 -0.1474 C 0 0 0
+ -0.4836 -0.1247 -0.4924 C 0 0 2
+ -1.3167 -0.5405 1.6762 O 0 0 0
+ -5.0081 1.0005 0.0955 C 0 0 0
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+ -1.2089 2.8234 0.8326 O 0 0 0
+ -0.9105 -1.2086 -1.4842 C 0 0 0
+ 0.8126 -0.4795 0.0908 N 0 0 0
+ -1.0668 -2.5201 -0.7585 C 0 0 0
+ 1.9524 -0.0701 -0.5006 C 0 0 0
+ -2.1921 -2.9706 -0.1717 C 0 0 0
+ -0.1112 -3.4458 -0.5889 N 0 0 0
+ 3.2857 -0.4352 0.0993 C 0 0 2
+ 1.9049 0.5920 -1.5156 O 0 0 0
+ -1.8960 -4.1944 0.3654 N 0 0 0
+ -0.6001 -4.4507 0.0850 C 0 0 0
+ 3.3991 0.1768 1.5132 C 0 0 0
+ 4.3608 0.1858 -0.6835 N 0 0 0
+ 4.8927 0.5735 1.5662 C 0 0 0
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+ 21 43 1 0
+ 22 44 1 0
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+ 23 46 1 0
+ 24 47 1 0
+ 24 48 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+21738-42-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 42 1 V2000
+ 0.0465 -0.1513 0.0622 C 0 0 0
+ 0.5612 -1.4376 0.0213 C 0 0 0
+ 0.9053 0.9426 0.0531 C 0 0 0
+ -1.3344 0.0672 0.1188 N 0 0 0
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+ -1.7178 -2.2861 0.5706 C 0 0 0
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+ -3.6465 -0.7107 0.3355 C 0 0 0
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+ -5.4745 0.7700 0.1871 C 0 0 0
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+ -7.3691 -0.5394 0.0000 H 0 0 0
+ -5.9235 -0.8034 0.0000 H 0 0 0
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+ 20 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146795-38-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -1.5781 -0.3672 0.0635 C 0 0 0
+ -2.6254 0.6227 0.0363 C 0 0 0
+ -0.1592 0.0170 0.1338 C 0 0 0
+ -1.9651 -1.6909 0.0264 C 0 0 0
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+ 0.1516 1.1925 0.1705 O 0 0 0
+ -3.6928 -1.5977 -0.0430 S 0 0 0
+ -5.1484 0.9564 -0.0684 N 0 3 0
+ 2.1456 -0.5710 0.0914 C 0 0 0
+ -6.2224 0.3847 -0.1267 O 0 0 0
+ -5.1069 2.1734 -0.0433 O 0 5 0
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+ 4.4558 -1.1896 -0.0854 C 0 0 0
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+ -2.4113 1.6379 0.0000 H 0 0 0
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+ 16 17 2 0
+ 2 19 1 0
+ 4 20 1 0
+ 6 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17683-09-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 2.5069 -0.4167 0.0006 C 0 0 0
+ 3.4404 -1.4535 -0.0106 C 0 0 0
+ 2.9446 0.9084 0.0106 C 0 0 0
+ 1.1640 -0.6986 -0.0040 N 0 0 0
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+ 4.2961 1.1852 0.0094 C 0 0 0
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+ 5.2168 0.1524 -0.0017 C 0 0 0
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+ -2.0455 1.0653 0.0135 C 0 0 0
+ -3.4389 0.4913 0.0055 C 0 0 0
+ -4.0790 0.2142 1.1987 C 0 0 0
+ -4.0791 0.2472 -1.1954 C 0 0 0
+ -5.3573 -0.3124 1.1913 C 0 0 0
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+ -3.6756 -0.7408 0.0000 H 0 0 0
+ -4.4612 1.2109 0.0000 H 0 0 0
+ -4.9711 -1.2745 0.0000 H 0 0 0
+ -5.7643 0.6742 0.0000 H 0 0 0
+ -6.9521 -0.9604 0.0000 H 0 0 0
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+ 11 26 1 0
+ 11 27 1 0
+ 13 28 1 0
+ 14 29 1 0
+ 15 30 1 0
+ 16 31 1 0
+ 17 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+63-25-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.9015 -0.1429 0.2621 C 0 0 0
+ -0.1347 0.7866 0.4835 C 0 0 0
+ 2.1674 0.3202 -0.1748 C 0 0 0
+ 0.7054 -1.5175 0.4716 C 0 0 0
+ -1.3554 0.3630 0.9029 O 0 0 0
+ 0.0972 2.1169 0.2738 C 0 0 0
+ 2.3655 1.6964 -0.3785 C 0 0 0
+ 3.2011 -0.6062 -0.3957 C 0 0 0
+ 1.7296 -2.3859 0.2479 C 0 0 0
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+ -3.5192 -0.3585 0.4101 N 0 0 0
+ -1.9838 -0.1050 -1.1739 O 0 0 0
+ -4.5198 -0.7924 -0.5680 C 0 0 0
+ -0.2363 -1.8751 0.0000 H 0 0 0
+ -0.6743 2.7645 0.0000 H 0 0 0
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+ -3.8470 0.5940 0.0000 H 0 0 0
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+ 12 22 1 0
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+ 15 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+645-62-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ -0.9151 -0.0703 -0.0727 C 0 0 0
+ 0.1776 -0.0878 0.6933 C 0 0 0
+ -1.4706 -1.3588 -0.6226 C 0 0 0
+ -1.5770 1.1988 -0.3737 C 0 0 0
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+ -2.5586 -1.8862 0.3150 C 0 0 0
+ -1.1326 2.2357 0.0730 O 0 0 0
+ 2.5633 0.3070 0.1445 C 0 0 0
+ 3.8471 -0.3482 -0.3688 C 0 0 0
+ 0.4333 0.9394 0.0000 H 0 0 0
+ -1.2965 -2.4029 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 6 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+104-85-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.8926 0.0001 0.0033 C 0 0 0
+ -0.1912 -1.2075 0.0023 C 0 0 0
+ -0.1914 1.2073 0.0023 C 0 0 0
+ -2.3246 0.0001 -0.0005 C 0 0 0
+ 1.1880 -1.2002 0.0002 C 0 0 0
+ 1.1882 1.2000 0.0002 C 0 0 0
+ -3.4606 0.0000 -0.0035 N 0 0 0
+ 1.8768 0.0001 -0.0008 C 0 0 0
+ 3.3838 0.0001 -0.0030 C 0 0 0
+ -0.7066 -2.1084 0.0000 H 0 0 0
+ -0.7068 2.1082 0.0000 H 0 0 0
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+ 3 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 9 14 1 0
+ 9 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+687-48-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 0.2964 -0.3416 -0.0013 C 0 0 0
+ -0.8738 0.3243 -0.0002 O 0 0 0
+ 1.4594 0.3394 -0.0004 N 0 0 0
+ 0.3039 -1.5567 0.0021 O 0 0 0
+ -2.1267 -0.4094 -0.0011 C 0 0 0
+ 1.4503 1.8044 0.0016 C 0 0 0
+ 2.7326 -0.3852 -0.0015 C 0 0 0
+ -3.2957 0.5777 0.0003 C 0 0 0
+ -2.9188 -1.1567 0.0000 H 0 0 0
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+ 7 14 1 0
+ 7 15 1 0
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+ 8 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+89-75-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.5984 0.2581 0.0029 C 0 0 0
+ 0.1683 -0.9128 0.0013 C 0 0 0
+ 0.0391 1.5033 0.0029 C 0 0 0
+ -2.0679 0.1797 -0.0016 C 0 0 0
+ 1.5463 -0.8306 -0.0002 C 0 0 0
+ -0.6113 -2.4639 0.0019 Cl 0 0 0
+ 1.4151 1.5693 0.0014 C 0 0 0
+ -2.6177 -0.9019 -0.0066 O 0 0 0
+ -3.0147 1.6347 0.0004 Cl 0 0 0
+ 2.1689 0.4060 -0.0002 C 0 0 0
+ 3.9024 0.5001 -0.0016 Cl 0 0 0
+ -0.5295 2.3850 0.0000 H 0 0 0
+ 2.1230 -1.7071 0.0000 H 0 0 0
+ 1.8940 2.5028 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
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+ 4 8 2 0
+ 4 9 1 0
+ 5 10 2 0
+ 10 11 1 0
+ 7 10 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+253-52-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ 0.0717 0.7104 0.0029 C 0 0 0
+ 0.0717 -0.7104 0.0009 C 0 0 0
+ 1.2912 1.4007 0.0023 C 0 0 0
+ -1.1727 1.3638 -0.0005 C 0 0 0
+ -1.1727 -1.3638 0.0011 C 0 0 0
+ 1.2912 -1.4007 -0.0017 C 0 0 0
+ 2.4580 0.6969 -0.0002 C 0 0 0
+ -2.2701 0.6404 -0.0052 N 0 0 0
+ -2.2701 -0.6404 0.0031 N 0 0 0
+ 2.4580 -0.6969 -0.0022 C 0 0 0
+ 1.3057 2.4459 0.0000 H 0 0 0
+ -1.2246 2.4079 0.0000 H 0 0 0
+ -1.2246 -2.4079 0.0000 H 0 0 0
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+ 3.3683 1.2109 0.0000 H 0 0 0
+ 3.3683 -1.2109 0.0000 H 0 0 0
+ 2 1 2 0
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+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+125676-80-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 83 87 1 V2000
+ -3.4227 -0.5935 0.3122 C 0 0 2
+ -4.8460 -0.4256 0.8687 C 0 0 1
+ -2.4810 0.1769 1.0616 O 0 0 0
+ -3.3412 -0.2729 -1.1464 C 0 0 0
+ -3.1781 -2.1171 0.4959 C 0 0 0
+ -5.5125 0.8255 0.3125 C 0 0 1
+ -5.5922 -1.6689 0.4366 C 0 0 0
+ -1.2183 0.0356 0.4077 C 0 0 1
+ -4.2639 0.3185 -1.8399 C 0 0 0
+ -4.5543 -2.7475 0.1952 C 0 0 0
+ -5.5652 0.7234 -1.2141 C 0 0 0
+ -6.9338 0.9386 0.8676 C 0 0 0
+ -4.7564 1.9781 0.6890 O 0 0 0
+ -6.7877 -1.7810 0.3089 O 0 0 0
+ -0.4026 1.3175 0.5910 C 0 0 1
+ -0.5133 -1.0700 0.9690 O 0 0 0
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+ -4.6105 -3.2110 -1.2618 C 0 0 0
+ -4.8026 -3.9324 1.1308 C 0 0 0
+ -6.8712 0.2585 -1.8552 C 0 0 0
+ -6.4390 1.7223 -1.9692 C 0 0 0
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+ -0.9809 3.6677 0.5613 C 0 0 0
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+ -0.2297 3.8362 1.4925 O 0 0 0
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+ 43 83 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+83-38-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.1068 -1.6937 0.0033 C 0 0 0
+ -1.2226 -2.1688 0.0055 O 0 0 0
+ 0.0706 -0.2346 0.0035 C 0 0 0
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+ -0.8699 1.9796 0.0008 C 0 0 0
+ 0.4053 2.5173 0.0041 C 0 0 0
+ 0.7277 -2.3210 0.0000 H 0 0 0
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+ 9 5 2 0
+ 10 7 2 0
+ 9 10 1 0
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+ 7 12 1 0
+ 9 13 1 0
+ 10 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+498-02-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 1.2335 -0.3873 -0.0028 C 0 0 0
+ -0.0985 -0.7492 -0.0024 C 0 0 0
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+ -2.8332 1.6666 0.0000 H 0 0 0
+ -4.3097 1.6685 0.0000 H 0 0 0
+ -4.3116 0.1920 0.0000 H 0 0 0
+ 1 2 1 0
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+ 8 18 1 0
+ 9 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+ 11 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+28995-89-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.0002 0.2043 -0.0018 C 0 0 0
+ 0.0003 -1.2132 -0.0012 C 0 0 0
+ 1.2245 0.8933 0.0170 C 0 0 0
+ -1.2248 0.8932 -0.0153 C 0 0 0
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+ 1.2454 2.3734 0.0162 N 0 3 0
+ -2.3913 0.1924 -0.0276 C 0 0 0
+ -1.2460 2.3733 -0.0166 N 0 3 0
+ 2.3915 -1.2008 0.0360 C 0 0 0
+ -2.3911 -1.2014 -0.0375 C 0 0 0
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+ 0.7336 2.9902 0.9334 O 0 5 0
+ -1.7771 2.9756 0.8992 O 0 0 0
+ -0.7324 2.9889 -0.9335 O 0 5 0
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+ -3.6792 -1.9304 -0.0572 N 0 3 0
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+ -3.2798 0.6950 0.0000 H 0 0 0
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+ 7 11 2 0
+ 9 12 1 0
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+ 7 25 1 0
+ 9 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+333-27-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.7230 -0.4273 0.0948 S 0 0 0
+ -1.0248 0.0496 0.0046 C 0 0 0
+ 1.4098 0.6038 -0.7895 O 0 0 0
+ 1.2734 -0.1591 1.3771 O 0 0 0
+ 0.9694 -1.6461 -0.5929 O 0 0 0
+ -1.3153 0.5155 -1.2822 F 0 0 0
+ -1.8265 -1.0607 0.2906 F 0 0 0
+ -1.2807 1.0618 0.9358 F 0 0 0
+ 1.2251 1.8744 -0.1623 C 0 0 0
+ 2.1463 2.0083 0.0000 H 0 0 0
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+ 5 1 2 0
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+ 7 2 1 0
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+ 9 3 1 0
+ 9 10 1 0
+ 9 11 1 0
+ 9 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+70853-94-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.7759 -0.0020 0.0021 C 0 0 0
+ 0.0479 -1.1202 0.0006 C 0 0 0
+ -0.2160 1.2695 0.0022 C 0 0 0
+ -2.1642 -0.1554 -0.0024 N 0 0 0
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+ 7 17 1 0
+ 8 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88-95-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -1.5251 0.5496 -0.4070 C 0 0 0
+ -2.8992 0.8141 0.6205 Cl 0 0 0
+ -1.2473 1.3574 -1.2681 O 0 0 0
+ -0.6922 -0.6540 -0.2289 C 0 0 0
+ 0.6944 -0.5306 -0.0024 C 0 0 0
+ -1.2707 -1.9208 -0.2776 C 0 0 0
+ 1.3209 0.8028 0.0580 C 0 0 0
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+ -0.4854 -3.0460 -0.1096 C 0 0 0
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+ -2.3073 -2.0148 0.0000 H 0 0 0
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+ 10 7 1 0
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+ 12 8 2 0
+ 9 12 1 0
+ 6 13 1 0
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+ 9 15 1 0
+ 12 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78-98-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 0.5454 0.0211 -0.0014 C 0 0 0
+ -0.7857 0.6827 0.0009 C 0 0 0
+ 1.8010 0.8545 0.0002 C 0 0 0
+ 0.6207 -1.1844 0.0005 O 0 0 0
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+ -0.8487 1.6911 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97-86-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 1.0618 -0.4381 -0.0214 C 0 0 0
+ -0.1365 0.1540 0.1534 O 0 0 0
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+ -1.3530 -0.6362 0.0896 C 0 0 0
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+ 10 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+71432-00-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 35 1 V2000
+ -0.2216 0.0782 0.0199 C 0 0 0
+ -1.5951 0.4100 0.0400 C 0 0 0
+ 0.7515 1.0825 -0.0163 C 0 0 0
+ 0.1555 -1.3380 0.0126 C 0 0 0
+ -2.5602 -0.6032 0.1663 C 0 0 0
+ -1.9717 1.7670 -0.0615 C 0 0 0
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+ -0.9524 -2.3140 -0.0430 C 0 0 0
+ -2.1767 -1.8904 0.3652 O 0 0 0
+ -3.8943 -0.2517 0.1081 C 0 0 0
+ -0.9690 2.7599 -0.1088 C 0 0 0
+ -3.3374 2.0797 -0.1153 C 0 0 0
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+ -0.7755 -3.4499 -0.4384 O 0 0 0
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+ 3.8417 -1.0788 0.0720 C 0 0 0
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+ -4.6310 -0.9984 0.0000 H 0 0 0
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+ -5.2839 1.3279 0.0000 H 0 0 0
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+ 13 25 1 0
+ 14 26 1 0
+ 16 27 1 0
+ 18 28 1 0
+ 19 29 1 0
+ 20 30 1 0
+ 21 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1948-33-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ 1.7065 0.7352 -0.0004 C 0 0 0
+ 0.3220 0.1401 -0.0020 C 0 0 0
+ 1.6054 2.2619 -0.0047 C 0 0 0
+ 2.4570 0.2773 1.2517 C 0 0 0
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+ -0.7851 0.9665 0.0004 C 0 0 0
+ -1.1153 -1.7849 -0.0007 C 0 0 0
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+ -2.0592 0.4189 -0.0005 C 0 0 0
+ -2.2220 -0.9587 -0.0035 C 0 0 0
+ -3.1489 1.2323 0.0023 O 0 0 0
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+ -0.6632 1.9974 0.0000 H 0 0 0
+ -1.2372 -2.8158 0.0000 H 0 0 0
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+ -3.1758 -1.3686 0.0000 H 0 0 0
+ -3.9808 1.8533 0.0000 H 0 0 0
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+ 11 25 1 0
+ 12 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100-44-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.1158 0.0017 -0.4904 C 0 0 0
+ 0.7660 -1.1962 -0.2612 C 0 0 0
+ 0.7686 1.1981 -0.2579 C 0 0 0
+ -1.3025 0.0038 -0.9997 C 0 0 0
+ 2.0691 -1.1982 0.2006 C 0 0 0
+ 2.0713 1.1961 0.2037 C 0 0 0
+ -2.4426 -0.0011 0.3970 Cl 0 0 0
+ 2.7217 -0.0022 0.4330 C 0 0 0
+ 0.2427 -2.0741 0.0000 H 0 0 0
+ 0.2476 2.0774 0.0000 H 0 0 0
+ -0.7919 0.8891 0.0000 H 0 0 0
+ -1.8156 0.8877 0.0000 H 0 0 0
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+ 3.7437 -0.0033 0.0000 H 0 0 0
+ 1 2 2 0
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+ 2 9 1 0
+ 3 10 1 0
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+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92180-79-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.8597 -0.3377 -0.0016 C 0 0 0
+ -0.5926 -0.1797 -0.0008 C 0 0 0
+ 1.6598 0.8079 -0.0012 C 0 0 0
+ 1.6852 -1.4091 0.0027 N 0 0 0
+ -1.1349 1.1297 0.0003 C 0 0 0
+ -1.4070 -1.2339 -0.0015 N 0 0 0
+ 1.0769 2.0776 -0.0001 C 0 0 0
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+ -0.2702 2.2407 0.0011 C 0 0 0
+ -2.4623 1.2900 0.0011 N 0 0 0
+ -2.7100 -1.0514 -0.0012 C 0 0 0
+ 4.1730 1.1964 -0.0015 C 0 0 0
+ 4.0374 -1.8281 0.0029 N 0 0 0
+ -3.2467 0.2350 0.0008 C 0 0 0
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+ 17 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3626-28-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 78 81 1 V2000
+ -5.2793 0.5925 -0.0002 C 0 0 0
+ -5.7894 0.2289 1.2710 C 0 0 0
+ -3.9327 0.3164 -0.3138 C 0 0 0
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+ 24 78 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3385-21-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 0.2751 0.9775 -0.7209 C 0 0 0
+ -1.2102 0.7081 -0.4720 C 0 0 0
+ 1.1129 0.1802 0.2808 C 0 0 0
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+ 8 21 1 0
+ 8 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+51483-40-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.0000 0.3290 0.0331 C 0 0 0
+ -1.2492 0.9111 0.6976 C 0 0 0
+ 1.2492 0.9111 0.6976 C 0 0 0
+ 0.0000 -1.4642 0.2203 Cl 0 0 0
+ -2.8545 0.1631 -0.1562 Br 0 0 0
+ 2.8545 0.1631 -0.1562 Br 0 0 0
+ 0.0000 1.6573 0.0000 H 0 0 0
+ -0.4255 1.9531 0.0000 H 0 0 0
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+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+94-25-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ 1.0985 0.3573 -0.0006 C 0 0 0
+ -0.2840 0.8681 0.0000 C 0 0 0
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+ 14 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99217-04-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ -0.6732 0.0823 0.1454 C 0 0 0
+ -1.9028 0.5084 0.0501 C 0 0 0
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+ 18 31 1 0
+ 22 32 1 0
+ 22 33 1 0
+ 22 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96287-03-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.3552 -0.7936 -0.0007 C 0 0 0
+ -1.0263 -0.7810 -0.0005 N 0 0 0
+ 0.7589 0.5555 0.0001 C 0 0 0
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+ 16 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+482-89-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ 0.6884 -0.0071 -0.0023 C 0 0 0
+ -0.6884 0.0071 -0.0022 C 0 0 0
+ 1.5768 1.1752 -0.0023 C 0 0 0
+ 1.4942 -1.1271 0.0038 N 0 0 0
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+ -1.4942 1.1271 0.0037 N 0 0 0
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+ 20 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3319-31-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 93 93 1 V2000
+ -0.4081 0.6590 -0.7246 C 0 0 0
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+ 39 93 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99-82-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ 2.1637 0.0002 0.3060 C 0 0 0
+ 2.8850 -1.2493 -0.2033 C 0 0 0
+ 2.8850 1.2491 -0.2046 C 0 0 0
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+ 10 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2564-65-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ -0.5683 0.0381 0.1386 C 0 0 0
+ 0.0574 -1.2852 0.1598 C 0 0 0
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+ 22 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4106-66-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ 0.3342 -0.5672 -0.0008 C 0 0 0
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+ 14 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6111-78-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.4650 0.0647 -0.0025 C 0 0 0
+ -1.8742 -0.3544 -0.0019 C 0 0 0
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+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109-76-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 0.0000 -0.3467 0.0000 C 0 0 0
+ -1.2492 0.5367 0.0000 C 0 0 0
+ 1.2492 0.5367 0.0000 C 0 0 0
+ -2.4487 -0.3115 0.0000 N 0 0 0
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+ -0.7490 -1.1857 0.0000 H 0 0 0
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+ -3.4702 0.1591 0.0000 H 0 0 0
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+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+84-54-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.0434 -2.5921 0.0048 O 0 0 0
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+ 1.0500 -0.5272 0.0013 C 0 0 0
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+ 4.8129 -0.9175 -0.0043 C 0 0 0
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+ 17 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+93-45-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -2.4565 -0.1817 -0.5762 C 0 0 0
+ -2.8975 0.2828 0.6888 C 0 0 0
+ -1.1962 0.2104 -1.0542 C 0 0 0
+ -3.2927 -1.0225 -1.3318 C 0 0 0
+ -2.0673 1.1282 1.4452 C 0 0 0
+ -4.1599 -0.1112 1.1643 C 0 0 0
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+ 16 30 1 0
+ 18 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+64188-65-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 46 1 V2000
+ -0.2148 1.0550 0.7353 C 0 0 0
+ -0.5475 -0.4446 0.7583 C 0 0 0
+ -0.8744 0.3971 -0.4005 N 0 0 0
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+ -0.7302 1.9258 0.0000 H 0 0 0
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+ -3.2610 -0.7371 0.0000 H 0 0 0
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+ -3.9211 1.4409 0.0000 H 0 0 0
+ -5.1541 1.1263 0.0000 H 0 0 0
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+ 3.2924 -3.8792 0.0000 H 0 0 0
+ -6.0620 0.1598 0.0000 H 0 0 0
+ -4.8827 -1.1259 0.0000 H 0 0 0
+ 1 2 1 0
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+ 18 37 1 0
+ 18 38 1 0
+ 19 39 1 0
+ 20 40 1 0
+ 21 41 1 0
+ 21 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+149-57-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ 0.6910 -0.5433 -0.2267 C 0 0 0
+ -0.6465 -0.8692 0.4410 C 0 0 0
+ 1.0739 0.8806 0.0845 C 0 0 0
+ 1.7700 -1.4892 0.3043 C 0 0 0
+ -1.7781 -0.1721 -0.3168 C 0 0 0
+ 1.2254 1.7678 -0.9114 O 0 0 0
+ 1.2446 1.2237 1.2303 O 0 0 0
+ 2.9617 -1.4934 -0.6552 C 0 0 0
+ -3.1156 -0.4980 0.3509 C 0 0 0
+ -4.2472 0.1992 -0.4069 C 0 0 0
+ 0.4537 -1.5115 0.0000 H 0 0 0
+ -1.3699 -1.5551 0.0000 H 0 0 0
+ -0.1696 -1.7445 0.0000 H 0 0 0
+ 0.9287 -2.0239 0.0000 H 0 0 0
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+ -1.0547 0.5138 0.0000 H 0 0 0
+ -2.2550 0.7032 0.0000 H 0 0 0
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+ -3.8390 -1.1838 0.0000 H 0 0 0
+ -2.6387 -1.3734 0.0000 H 0 0 0
+ -3.7243 1.0479 0.0000 H 0 0 0
+ -5.0959 0.7221 0.0000 H 0 0 0
+ -4.7701 -0.6495 0.0000 H 0 0 0
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+ 8 19 1 0
+ 8 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 10 25 1 0
+ 10 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+760-23-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ -0.6195 0.2592 -0.1910 C 0 0 0
+ -1.9425 0.7083 0.3739 C 0 0 0
+ 0.5175 0.9665 0.5491 C 0 0 0
+ -0.4527 -1.5242 0.0145 Cl 0 0 0
+ -2.8189 1.2985 -0.4005 C 0 0 0
+ 2.1003 0.4291 -0.1268 Cl 0 0 0
+ -0.7393 1.3002 0.0000 H 0 0 0
+ -2.4077 -0.2307 0.0000 H 0 0 0
+ 1.0708 1.8564 0.0000 H 0 0 0
+ -0.2235 1.7074 0.0000 H 0 0 0
+ -2.7466 2.3439 0.0000 H 0 0 0
+ -3.7604 0.8385 0.0000 H 0 0 0
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+ 2 5 2 0
+ 3 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+134-29-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ -2.6789 -0.5223 0.0597 C 0 0 0
+ -3.5865 0.4459 -0.3656 C 0 0 0
+ -1.4758 -0.1370 0.6267 C 0 0 0
+ -2.9764 -1.8424 -0.0767 O 0 0 0
+ -3.2800 1.7905 -0.2187 C 0 0 0
+ -4.8039 0.0623 -0.9399 N 0 0 0
+ -1.1770 1.2059 0.7701 C 0 0 0
+ -1.8638 -2.5725 0.4438 C 0 0 0
+ -2.0766 2.1668 0.3485 C 0 0 0
+ 8.7094 0.0015 -0.1578 Cl 0 0 0
+ -0.7407 -0.8081 0.0000 H 0 0 0
+ -4.0110 2.4660 0.0000 H 0 0 0
+ -5.5376 0.7349 0.0000 H 0 0 0
+ -5.0195 -0.9094 0.0000 H 0 0 0
+ -0.2169 1.4683 0.0000 H 0 0 0
+ -2.4099 -3.4046 0.0000 H 0 0 0
+ -1.0317 -3.1186 0.0000 H 0 0 0
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+ 6 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+659-70-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 31 1 V2000
+ 1.1248 0.6546 0.2607 C 0 0 0
+ -0.0107 0.0217 0.5949 O 0 0 0
+ 2.4435 0.1790 0.8138 C 0 0 0
+ 1.0903 1.6026 -0.4877 O 0 0 0
+ -1.2812 0.4800 0.0620 C 0 0 0
+ 3.3375 -0.2936 -0.3344 C 0 0 0
+ -2.4078 -0.4073 0.5953 C 0 0 0
+ 4.7901 -0.3545 0.1422 C 0 0 0
+ 2.8911 -1.6847 -0.7889 C 0 0 0
+ -3.7466 0.0757 0.0337 C 0 0 0
+ -3.7164 -0.0016 -1.4941 C 0 0 0
+ -4.8732 -0.8116 0.5670 C 0 0 0
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+ -0.7479 1.3861 0.0000 H 0 0 0
+ -2.0731 1.1716 0.0000 H 0 0 0
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+ -2.9412 -1.3134 0.0000 H 0 0 0
+ -1.6159 -1.0989 0.0000 H 0 0 0
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+ -3.9146 1.1136 0.0000 H 0 0 0
+ -4.6957 -0.3842 0.0000 H 0 0 0
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+ 11 27 1 0
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+ 11 29 1 0
+ 12 30 1 0
+ 12 31 1 0
+ 12 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+56-40-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.4439 -0.0053 -0.0013 C 0 0 0
+ -0.7900 0.8599 0.0013 C 0 0 0
+ 1.6608 0.5613 -0.0001 O 0 0 0
+ 0.3379 -1.2088 0.0007 O 0 0 0
+ -1.9860 0.0069 -0.0006 N 0 0 0
+ -0.0911 1.6492 0.0000 H 0 0 0
+ -1.4952 1.6435 0.0000 H 0 0 0
+ 2.6165 1.0063 0.0000 H 0 0 0
+ -2.9453 0.4441 0.0000 H 0 0 0
+ -1.8850 -1.0425 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6810-26-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -0.1760 0.0962 -0.0325 C 0 0 0
+ -1.6560 0.0001 -0.0048 C 0 0 0
+ 0.4392 1.2907 -0.4052 C 0 0 0
+ 0.6016 -1.0056 0.3196 C 0 0 0
+ -2.2901 -1.1578 -0.4506 C 0 0 0
+ -2.4174 1.0656 0.4727 C 0 0 0
+ 1.8145 1.3780 -0.4298 C 0 0 0
+ 1.9771 -0.9140 0.2937 C 0 0 0
+ -3.6676 -1.2419 -0.4221 C 0 0 0
+ -3.7938 0.9705 0.4966 C 0 0 0
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+ -4.4182 -0.1796 0.0478 C 0 0 0
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+ -0.1145 2.1371 0.0000 H 0 0 0
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+ 10 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+52517-34-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ 3.1978 -0.0994 -0.0830 C 0 0 0
+ 2.0994 -0.9354 -0.2935 C 0 0 0
+ 3.1772 1.3626 -0.1256 C 0 0 0
+ 4.5029 -0.5119 0.2100 C 0 0 0
+ 0.7935 -0.2650 -0.5986 C 0 0 2
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+ 4.7323 -1.8833 0.3072 C 0 0 0
+ 0.7293 1.1271 0.0304 C 0 0 1
+ -0.3523 -1.1244 -0.0518 C 0 0 0
+ 3.6436 -2.7172 0.0911 C 0 0 0
+ -0.5497 1.7669 -0.3028 N 0 0 0
+ -1.6812 -0.4034 -0.2924 C 0 0 2
+ -1.6137 0.9891 0.3389 C 0 0 0
+ -0.5428 3.0861 0.3434 C 0 0 0
+ -2.8177 -1.2006 0.3510 C 0 0 0
+ -4.5243 -0.2747 0.0420 Br 0 0 0
+ -0.1490 0.1794 0.0000 H 0 0 0
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+ -2.0955 -1.9518 0.0000 H 0 0 0
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+ 17 35 1 0
+ 17 36 1 0
+ 18 37 1 0
+ 18 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+479-50-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 50 1 V2000
+ 0.8395 0.5923 -0.1098 C 0 0 0
+ 1.7935 1.6313 -0.0391 C 0 0 0
+ -0.5238 0.9477 -0.0183 C 0 0 0
+ 1.2262 -0.7986 -0.2842 C 0 0 0
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+ -0.8800 2.2781 0.1153 C 0 0 0
+ -1.5047 -0.0353 -0.0626 N 0 0 0
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+ 0.3450 -1.5537 -0.6552 O 0 0 0
+ 3.7115 -0.6277 0.0174 C 0 0 0
+ 0.0792 3.2754 0.1658 C 0 0 0
+ 2.4705 4.0327 0.1470 C 0 0 0
+ -2.9187 0.3360 0.0326 C 0 0 0
+ 2.6633 -2.7965 0.0519 C 0 0 0
+ 4.9498 -1.2050 0.2000 C 0 0 0
+ -3.7830 -0.9243 -0.0415 C 0 0 0
+ 3.8927 -3.3580 0.2373 C 0 0 0
+ 5.0401 -2.5803 0.3094 C 0 0 0
+ -5.2009 -0.5519 0.0540 N 0 0 0
+ -5.8647 -1.1102 -1.1316 C 0 0 0
+ -5.7467 -1.2632 1.2176 C 0 0 0
+ -6.5605 0.0131 -1.9029 C 0 0 0
+ -6.3163 -0.2506 2.2132 C 0 0 0
+ -1.8876 2.5377 0.0000 H 0 0 0
+ -1.2323 -1.0396 0.0000 H 0 0 0
+ -0.2123 4.2743 0.0000 H 0 0 0
+ 3.2179 3.3088 0.0000 H 0 0 0
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+ 1.7231 4.7566 0.0000 H 0 0 0
+ -2.5409 1.3055 0.0000 H 0 0 0
+ -3.8386 0.8224 0.0000 H 0 0 0
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+ -6.7218 -1.7002 0.0000 H 0 0 0
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+ -7.1084 0.8977 0.0000 H 0 0 0
+ -7.4451 -0.5348 0.0000 H 0 0 0
+ -5.4094 0.2596 0.0000 H 0 0 0
+ -6.8265 0.6563 0.0000 H 0 0 0
+ -7.2232 -0.7608 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
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+ 2 6 1 0
+ 3 7 2 0
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+ 4 9 1 0
+ 4 10 2 0
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+ 22 41 1 0
+ 22 42 1 0
+ 23 43 1 0
+ 23 44 1 0
+ 23 45 1 0
+ 24 46 1 0
+ 24 47 1 0
+ 24 48 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+21247-98-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ -0.5476 0.0701 0.0571 C 0 0 0
+ -1.9528 0.1003 0.0151 C 0 0 0
+ 0.1801 1.2710 -0.0188 C 0 0 0
+ 0.1475 -1.2115 0.1858 C 0 0 0
+ -2.6179 1.3425 -0.1039 C 0 0 0
+ -2.6906 -1.1019 0.0919 C 0 0 0
+ 1.6394 1.2041 0.0276 C 0 0 0
+ -0.5043 2.4954 -0.1360 C 0 0 0
+ 1.5315 -1.2412 0.2267 C 0 0 0
+ -0.6460 -2.4383 0.2680 C 0 0 0
+ -1.8598 2.5324 -0.1781 C 0 0 0
+ -4.0172 1.3605 -0.1447 C 0 0 0
+ -1.9945 -2.3800 0.2156 C 0 0 0
+ -4.0851 -1.0407 0.0477 C 0 0 0
+ 2.2795 -0.0552 0.1468 C 0 0 0
+ 2.4134 2.3688 -0.0446 C 0 0 0
+ 2.2438 -2.5626 0.3592 C 0 0 0
+ -4.7257 0.1795 -0.0693 C 0 0 0
+ 3.6872 -0.1030 0.1899 C 0 0 0
+ 3.7731 2.2837 0.0001 C 0 0 0
+ 2.5062 -3.0947 -0.9408 O 0 0 0
+ 4.4070 1.0491 0.1172 C 0 0 0
+ 0.0403 3.3953 0.0000 H 0 0 0
+ -0.1633 -3.3728 0.0000 H 0 0 0
+ -2.3531 3.4614 0.0000 H 0 0 0
+ -4.5296 2.2791 0.0000 H 0 0 0
+ -2.5511 -3.2725 0.0000 H 0 0 0
+ -4.6488 -1.9287 0.0000 H 0 0 0
+ 1.9456 3.3109 0.0000 H 0 0 0
+ 3.2941 -2.6187 0.0000 H 0 0 0
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+ -5.7771 0.2094 0.0000 H 0 0 0
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+ 4.3491 3.1638 0.0000 H 0 0 0
+ 2.9714 -4.0381 0.0000 H 0 0 0
+ 5.4579 1.0049 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
+ 2 5 1 0
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+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+459-56-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -2.5276 -0.3468 -0.4345 C 0 0 0
+ -3.1956 0.3896 0.5919 O 0 0 0
+ -1.0369 -0.2056 -0.2649 C 0 0 0
+ -0.2560 -1.3273 -0.0583 C 0 0 0
+ -0.4505 1.0453 -0.3218 C 0 0 0
+ 1.1114 -1.1990 0.0974 C 0 0 0
+ 0.9162 1.1760 -0.1664 C 0 0 0
+ 1.6988 0.0535 0.0463 C 0 0 0
+ 3.0353 0.1800 0.1983 F 0 0 0
+ -3.4198 -0.8608 0.0000 H 0 0 0
+ -2.2149 -1.3279 0.0000 H 0 0 0
+ -3.8874 1.1523 0.0000 H 0 0 0
+ -0.6895 -2.2613 0.0000 H 0 0 0
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+ 7 8 1 0
+ 1 10 1 0
+ 1 11 1 0
+ 2 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+198-55-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ -1.4345 -0.0003 0.0023 C 0 0 0
+ -0.7375 -1.2285 0.0023 C 0 0 0
+ -0.7373 1.2282 0.0019 C 0 0 0
+ -2.8487 0.0001 -0.0031 C 0 0 0
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+ 15 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112-56-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 29 1 V2000
+ -0.6315 -1.9201 -0.1644 C 0 0 0
+ -2.0758 -1.7579 0.3136 C 0 0 0
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+ 8 25 1 0
+ 10 26 1 0
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+ 12 29 1 0
+ 12 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95896-78-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.4261 -0.5489 -0.0015 C 0 0 0
+ -1.0002 -0.2331 -0.0006 C 0 0 0
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+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17796-82-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ -2.1547 0.6396 -0.3457 C 0 0 0
+ -2.2847 -0.5256 0.4372 C 0 0 0
+ -0.8341 0.5403 -1.0023 C 0 0 0
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+ 18 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3058-37-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 7 1 V2000
+ -3.7710 -0.4442 -0.3769 N 0 0 0
+ -4.5824 0.2370 0.3591 N 0 0 0
+ -2.5290 -0.9699 0.1952 C 0 0 0
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+ 1 2 2 0
+ 1 3 1 0
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+ 3 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 4 9 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+137-05-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.7835 -0.6134 -0.0014 C 0 0 0
+ -0.6652 -0.3299 -0.0008 C 0 0 0
+ 1.7243 0.4661 -0.0007 C 0 0 0
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+ 2 6 2 0
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+ 8 12 1 0
+ 8 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+28911-01-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 38 1 V2000
+ 1.2909 -0.8654 -0.1433 C 0 0 0
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+ 23 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2746-81-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 76 79 1 V2000
+ 3.7077 1.0059 0.0698 C 0 0 0
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+ 38 76 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+18463-85-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ -3.6760 0.5389 -0.0027 C 0 0 0
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+ 20 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+86-50-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -3.3833 0.4464 -0.1528 C 0 0 0
+ -3.8449 -0.8458 0.1797 C 0 0 0
+ -1.9537 0.6191 -0.4529 C 0 0 0
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+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92134-93-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.5014 -0.4175 -0.4600 C 0 0 0
+ -0.8930 -0.1243 -0.0773 N 0 0 0
+ 1.3745 1.1659 -0.1040 S 0 0 0
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+ 5 13 1 0
+ 5 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+606-31-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.0765 -0.1467 -0.0099 C 0 0 0
+ -1.3345 0.4628 0.0284 C 0 0 0
+ 1.0761 0.6455 -0.0254 C 0 0 0
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+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+54755-20-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -0.0860 -0.0150 0.0007 C 0 0 0
+ -1.0438 1.0296 -0.0233 C 0 0 0
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+ 14 22 1 0
+ 14 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+66-56-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.5014 -0.1185 -0.0024 C 0 0 0
+ -0.5087 0.8242 -0.0004 C 0 0 0
+ 1.8277 0.2878 -0.0021 C 0 0 0
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+ 13 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+118244-44-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 92 95 1 V2000
+ -4.4266 0.4892 -1.0107 C 0 0 1
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+ 42 92 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+20426-12-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 1.6600 1.0029 -0.0036 C 0 0 0
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+ 17 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+31335-69-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.2480 0.0726 -0.0010 C 0 0 0
+ -1.1420 0.2331 -0.0003 N 0 0 0
+ 1.0770 1.1865 0.0002 C 0 0 0
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+ 8 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+577-33-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.7817 0.4844 -0.0039 C 0 0 0
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+ 9 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
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+ 16 26 1 0
+ 17 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121-73-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 0.9602 0.2025 -0.0033 C 0 0 0
+ -0.2054 -0.5399 -0.0028 C 0 0 0
+ 0.9003 1.5838 -0.0010 C 0 0 0
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+ 3 12 1 0
+ 6 13 1 0
+ 9 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+93673-39-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 37 1 V2000
+ -2.3884 -0.1192 -0.0031 C 0 0 0
+ -1.5385 -1.2250 -0.0056 C 0 0 0
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+ 20 32 1 0
+ 21 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146-22-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ -0.0357 0.5618 -0.0690 C 0 0 0
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+ 21 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+868-18-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 15 1 V2000
+ -3.5375 -0.4794 -0.6055 C 0 0 2
+ -4.4459 -0.0621 0.5528 C 0 0 2
+ -2.3663 -1.2614 -0.0688 C 0 0 0
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+ 1 13 1 0
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+ 6 16 1 0
+ 8 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1622-62-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 37 1 V2000
+ 0.0381 0.4995 0.2935 C 0 0 0
+ 0.9903 -0.5563 0.6724 C 0 0 0
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+ 23 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6459-94-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 86 89 1 V2000
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+ 22 86 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5466-84-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -0.6373 0.5222 0.0031 C 0 0 0
+ -1.0569 -0.8240 0.0011 C 0 0 0
+ 0.7163 0.8221 0.0028 C 0 0 0
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+ 5 8 1 0
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+ 3 15 1 0
+ 6 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3680-02-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.3683 -0.0045 -0.0645 S 0 0 0
+ -1.1716 -0.2646 0.7513 C 0 0 0
+ 1.2138 1.1814 1.0169 C 0 0 0
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+ 2 6 2 0
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+ 3 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+108-11-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 1.2772 0.0574 -0.2254 C 0 0 0
+ 0.0579 -0.4059 0.5744 C 0 0 0
+ 2.0491 1.1032 0.5816 C 0 0 0
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+ 4 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 6 19 1 0
+ 6 20 1 0
+ 7 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+139953-78-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ 3.6945 0.5541 -0.0006 C 0 0 0
+ 3.2520 -0.7674 0.0010 C 0 0 0
+ 5.1637 0.4995 -0.0014 C 0 0 0
+ 2.8089 1.5633 0.0037 N 0 0 0
+ 4.3483 -1.6028 0.0012 N 0 0 0
+ 1.8576 -1.0128 0.0016 C 0 0 0
+ 5.5108 -0.8623 -0.0002 C 0 0 0
+ 6.1624 1.4739 -0.0030 C 0 0 0
+ 1.5414 1.3468 0.0094 N 0 0 0
+ 1.0205 0.0481 0.0006 N 0 0 0
+ 1.4230 -2.1524 0.0025 O 0 0 0
+ 6.8572 -1.2202 -0.0009 C 0 0 0
+ 7.4770 1.1007 -0.0033 C 0 0 0
+ -0.3661 -0.1520 0.0006 N 0 0 0
+ 7.8269 -0.2424 -0.0029 C 0 0 0
+ -1.1700 0.8692 -0.0003 C 0 0 0
+ -2.6281 0.6588 -0.0003 C 0 0 0
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+ -3.1475 -0.6399 -0.0050 C 0 0 0
+ -4.8553 1.5576 -0.0012 C 0 0 0
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+ -5.3682 0.2573 -0.0001 C 0 0 0
+ -6.8284 0.0400 0.0000 C 0 0 0
+ -7.3231 -1.2133 0.0011 O 0 0 0
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+ -8.7592 -1.4270 0.0012 C 0 0 0
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+ -0.7821 1.8394 0.0000 H 0 0 0
+ -3.1068 2.7283 0.0000 H 0 0 0
+ -2.5005 -1.4604 0.0000 H 0 0 0
+ -5.5045 2.3763 0.0000 H 0 0 0
+ -4.8838 -1.8088 0.0000 H 0 0 0
+ -8.9130 -0.3935 0.0000 H 0 0 0
+ -9.7927 -1.5808 0.0000 H 0 0 0
+ -8.6054 -2.4605 0.0000 H 0 0 0
+ 1 2 2 0
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+ 3 7 2 0
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+ 16 32 1 0
+ 18 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+ 21 36 1 0
+ 26 37 1 0
+ 26 38 1 0
+ 26 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+104-55-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.5631 -0.3557 -0.0029 C 0 0 0
+ -1.6090 -1.2856 -0.0011 C 0 0 0
+ -0.8540 1.0129 -0.0021 C 0 0 0
+ 0.8338 -0.8144 0.0005 C 0 0 0
+ -2.9158 -0.8473 0.0015 C 0 0 0
+ -2.1667 1.4348 0.0005 C 0 0 0
+ 1.8425 0.0882 -0.0012 C 0 0 0
+ -3.1952 0.5087 0.0023 C 0 0 0
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+ 4.0873 0.4580 0.0004 O 0 0 0
+ -1.4011 -2.3028 0.0000 H 0 0 0
+ -0.0836 1.7088 0.0000 H 0 0 0
+ 1.0465 -1.8306 0.0000 H 0 0 0
+ -3.6927 -1.5359 0.0000 H 0 0 0
+ -2.3842 2.4500 0.0000 H 0 0 0
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+ -4.1816 0.8326 0.0000 H 0 0 0
+ 3.3950 -1.3680 0.0000 H 0 0 0
+ 1 2 1 0
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+ 2 5 2 0
+ 3 6 1 0
+ 4 7 2 0
+ 5 8 1 0
+ 7 9 1 0
+ 9 10 2 0
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+ 2 11 1 0
+ 3 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+86803-19-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.9266 -0.5467 -0.0455 C 0 0 0
+ -2.1585 0.1313 -0.0533 C 0 0 0
+ 0.2654 0.1669 -0.2632 C 0 0 0
+ -0.8938 -1.9900 0.1953 C 0 0 0
+ -2.1824 1.5264 -0.2806 C 0 0 0
+ -3.3604 -0.5790 0.1642 C 0 0 0
+ 1.5286 -0.5684 -0.2487 C 0 0 0
+ 0.2164 1.5556 -0.4870 C 0 0 0
+ 0.3195 -2.6577 0.2025 C 0 0 0
+ -2.1555 -2.6952 0.4236 C 0 0 0
+ -0.9685 2.2163 -0.4967 C 0 0 0
+ -3.4150 2.1911 -0.2861 C 0 0 0
+ -3.3253 -2.0205 0.3983 C 0 0 0
+ -4.5684 0.1208 0.1509 C 0 0 0
+ 1.5224 -1.9670 -0.0181 C 0 0 0
+ 2.7451 0.0919 -0.4608 C 0 0 0
+ -4.5806 1.4862 -0.0721 C 0 0 0
+ 2.7484 -2.6617 -0.0081 C 0 0 0
+ 3.9116 -0.6131 -0.4440 C 0 0 0
+ 2.7646 1.5784 -0.7074 C 0 0 0
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+ 1.1074 2.1003 0.0000 H 0 0 0
+ 0.3290 -3.7020 0.0000 H 0 0 0
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+ -0.9728 3.2606 0.0000 H 0 0 0
+ -3.4408 3.2351 0.0000 H 0 0 0
+ -4.2232 -2.5538 0.0000 H 0 0 0
+ -5.4709 -0.4047 0.0000 H 0 0 0
+ -5.4926 1.9951 0.0000 H 0 0 0
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+ 1 4 1 0
+ 2 5 2 0
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+ 3 7 1 0
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+ 4 9 2 0
+ 4 10 1 0
+ 5 11 1 0
+ 5 12 1 0
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+ 15 18 1 0
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+ 8 23 1 0
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+ 11 26 1 0
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+ 13 28 1 0
+ 14 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+110-96-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 27 1 V2000
+ 2.4488 -0.0020 -0.3321 C 0 0 0
+ 1.1786 -0.6992 0.1593 C 0 0 0
+ 2.4701 1.4395 0.1803 C 0 0 0
+ 3.6763 -0.7485 0.1941 C 0 0 0
+ 0.0000 0.0176 -0.3459 N 0 0 0
+ -1.1786 -0.6992 0.1593 C 0 0 0
+ -2.4488 -0.0020 -0.3321 C 0 0 0
+ -3.6763 -0.7485 0.1941 C 0 0 0
+ -2.4701 1.4395 0.1803 C 0 0 0
+ 3.3935 0.5200 0.0000 H 0 0 0
+ 0.4664 -1.5103 0.0000 H 0 0 0
+ 1.8540 -1.5411 0.0000 H 0 0 0
+ 3.5494 1.4236 0.0000 H 0 0 0
+ 2.4860 2.5188 0.0000 H 0 0 0
+ 1.3908 1.4554 0.0000 H 0 0 0
+ 3.1155 -1.6707 0.0000 H 0 0 0
+ 4.5985 -1.3093 0.0000 H 0 0 0
+ 4.2371 0.1737 0.0000 H 0 0 0
+ 0.0000 1.0970 0.0000 H 0 0 0
+ -1.8540 -1.5411 0.0000 H 0 0 0
+ -0.4664 -1.5103 0.0000 H 0 0 0
+ -3.3935 0.5200 0.0000 H 0 0 0
+ -4.2371 0.1737 0.0000 H 0 0 0
+ -4.5985 -1.3093 0.0000 H 0 0 0
+ -3.1155 -1.6707 0.0000 H 0 0 0
+ -1.3908 1.4554 0.0000 H 0 0 0
+ -2.4860 2.5188 0.0000 H 0 0 0
+ -3.5494 1.4236 0.0000 H 0 0 0
+ 1 2 1 0
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+ 6 21 1 0
+ 7 22 1 0
+ 8 23 1 0
+ 8 24 1 0
+ 8 25 1 0
+ 9 26 1 0
+ 9 27 1 0
+ 9 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2052-07-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -0.7256 -1.7071 0.1217 Br 0 0 0
+ -1.2728 0.0993 0.0058 C 0 0 0
+ -0.3202 1.1142 -0.0710 C 0 0 0
+ -2.6174 0.4157 -0.0086 C 0 0 0
+ 1.1256 0.7806 -0.0627 C 0 0 0
+ -0.7309 2.4430 -0.1561 C 0 0 0
+ -3.0184 1.7363 -0.0932 C 0 0 0
+ 1.9523 1.2787 0.9421 C 0 0 0
+ 1.6605 -0.0367 -1.0567 C 0 0 0
+ -2.0768 2.7476 -0.1639 C 0 0 0
+ 3.2965 0.9648 0.9452 C 0 0 0
+ 3.0058 -0.3440 -1.0439 C 0 0 0
+ 3.8230 0.1576 -0.0467 C 0 0 0
+ -3.3257 -0.3392 0.0000 H 0 0 0
+ -0.0277 3.2027 0.0000 H 0 0 0
+ -4.0269 1.9697 0.0000 H 0 0 0
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+ 1.0692 -0.8864 0.0000 H 0 0 0
+ -2.3820 3.7368 0.0000 H 0 0 0
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+ 3.1738 -1.3655 0.0000 H 0 0 0
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+ 2 1 1 0
+ 3 2 2 0
+ 4 2 1 0
+ 5 3 1 0
+ 6 3 1 0
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+ 6 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+141-86-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.0001 -0.9348 0.0000 N 0 0 0
+ -1.1560 -0.2878 -0.0001 C 0 0 0
+ 1.1561 -0.2876 -0.0001 C 0 0 0
+ -1.1911 1.1018 0.0001 C 0 0 0
+ -2.3461 -1.0058 0.0001 N 0 0 0
+ 1.1911 1.1015 0.0001 C 0 0 0
+ 2.3462 -1.0057 0.0001 N 0 0 0
+ -0.0001 1.8090 -0.0001 C 0 0 0
+ -2.1019 1.6051 0.0000 H 0 0 0
+ -3.2572 -0.5029 0.0000 H 0 0 0
+ -2.3261 -2.0462 0.0000 H 0 0 0
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+ 3.2573 -0.5029 0.0000 H 0 0 0
+ 0.0000 2.8496 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 2 4 1 0
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+ 3 6 2 0
+ 3 7 1 0
+ 4 8 2 0
+ 6 8 1 0
+ 4 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+37962-27-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -4.1403 -0.1207 -0.0042 C 0 0 0
+ -5.3264 -0.7723 -0.0057 O 0 0 0
+ -4.4463 1.3184 0.0045 C 0 0 0
+ -2.8832 -0.6964 -0.0046 C 0 0 0
+ -6.3230 0.1174 0.0012 C 0 0 0
+ -5.8097 1.4112 0.0076 C 0 0 0
+ -1.7931 0.0782 -0.0030 N 0 0 0
+ -7.7642 -0.2234 0.0019 N 0 3 0
+ -0.6202 -0.4590 -0.0034 N 0 0 0
+ -8.5996 0.6630 0.0085 O 0 0 0
+ -8.1711 -1.5796 -0.0050 O 0 5 0
+ 0.4784 0.3216 -0.0017 C 0 0 0
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+ 4.4326 -1.4227 0.0030 C 0 0 0
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+ 5.8253 -1.5434 0.0008 C 0 0 0
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+ 8.6137 -0.8363 -0.0004 O 0 0 0
+ 8.1884 1.4070 0.0031 O 0 5 0
+ -3.7751 2.0920 0.0000 H 0 0 0
+ -2.7869 -1.7160 0.0000 H 0 0 0
+ -6.3560 2.2775 0.0000 H 0 0 0
+ -0.5239 -1.4786 0.0000 H 0 0 0
+ 1.8575 -1.2854 0.0000 H 0 0 0
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+ 3.7512 -2.1873 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
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+ 3 24 1 0
+ 4 25 1 0
+ 6 26 1 0
+ 9 27 1 0
+ 13 28 1 0
+ 15 29 1 0
+ 18 30 1 0
+ 20 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+771-29-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.2491 0.2401 0.1296 C 0 0 0
+ -1.1684 -0.7686 -0.0500 C 0 0 0
+ 1.2291 -0.0224 0.2529 C 0 0 0
+ -0.6807 1.5581 0.2087 C 0 0 0
+ -0.7723 -2.2186 -0.1492 C 0 0 0
+ -2.5190 -0.4591 -0.1482 C 0 0 0
+ 1.5729 -1.4152 -0.2711 C 0 0 0
+ 1.9510 0.9591 -0.4938 O 0 0 0
+ -2.0224 1.8633 0.1126 C 0 0 0
+ 0.6377 -2.4286 0.3992 C 0 0 0
+ -2.9455 0.8504 -0.0707 C 0 0 0
+ 3.2416 1.1431 0.1833 O 0 0 0
+ 2.2435 -0.2239 0.0000 H 0 0 0
+ 0.0159 2.3225 0.0000 H 0 0 0
+ -1.7980 -2.3511 0.0000 H 0 0 0
+ -0.7823 -3.2528 0.0000 H 0 0 0
+ -3.2168 -1.2224 0.0000 H 0 0 0
+ 2.1831 -2.2503 0.0000 H 0 0 0
+ 2.5102 -0.9780 0.0000 H 0 0 0
+ -2.3320 2.8501 0.0000 H 0 0 0
+ 0.2860 -3.4012 0.0000 H 0 0 0
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+ -3.9566 1.0681 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 9 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97919-22-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ -2.6714 1.4095 -0.0356 C 0 0 0
+ -3.2669 0.1244 -0.0139 C 0 0 0
+ -1.3377 1.5213 -0.0789 N 0 0 0
+ -3.4923 2.5495 -0.0053 C 0 0 0
+ -2.4918 -0.9671 -0.0369 N 0 0 0
+ -4.6683 0.0160 0.0321 C 0 0 0
+ -0.5920 0.4331 -0.1009 C 0 0 0
+ -4.8453 2.4069 0.0443 C 0 0 0
+ -1.1877 -0.8407 -0.0793 C 0 0 0
+ -5.4325 1.1438 0.0552 C 0 0 0
+ -5.4213 -1.5479 0.0589 Cl 0 0 0
+ 0.7894 0.5462 -0.1458 N 0 0 0
+ 1.7356 -0.8070 -0.0189 S 0 0 0
+ 3.4151 -0.2749 0.0070 C 0 0 0
+ 1.4787 -1.3378 1.2739 O 0 0 0
+ 1.5718 -1.5088 -1.2436 O 0 0 0
+ 4.0589 -0.0811 1.2157 C 0 0 0
+ 4.0882 -0.0574 -1.1810 C 0 0 0
+ 5.3750 0.3358 1.2397 C 0 0 0
+ 5.4048 0.3597 -1.1643 C 0 0 0
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+ 7.3838 0.9830 0.0684 N 0 0 0
+ -3.0721 3.4883 0.0000 H 0 0 0
+ -5.4432 3.2438 0.0000 H 0 0 0
+ -0.5943 -1.6808 0.0000 H 0 0 0
+ -6.4578 1.0614 0.0000 H 0 0 0
+ 1.2270 1.4771 0.0000 H 0 0 0
+ 4.3625 -1.0639 0.0000 H 0 0 0
+ 3.7747 0.9223 0.0000 H 0 0 0
+ 5.6923 -0.6426 0.0000 H 0 0 0
+ 5.0971 1.3412 0.0000 H 0 0 0
+ 8.1434 0.2894 0.0000 H 0 0 0
+ 7.6047 1.9876 0.0000 H 0 0 0
+ 1 2 2 0
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+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 4 8 2 0
+ 5 9 2 0
+ 6 10 2 0
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+ 17 28 1 0
+ 18 29 1 0
+ 19 30 1 0
+ 20 31 1 0
+ 22 32 1 0
+ 22 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+58-55-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ -0.9824 0.6813 -0.0021 C 0 0 0
+ -0.9769 -0.7084 -0.0020 C 0 0 0
+ 0.3036 1.3806 -0.0010 C 0 0 0
+ -2.2767 1.0810 0.0021 N 0 0 0
+ 0.2271 -1.3745 -0.0009 N 0 0 0
+ -2.2792 -1.0973 -0.0026 N 0 0 0
+ 1.4367 0.6455 0.0001 N 0 0 0
+ 0.3507 2.5970 -0.0014 O 0 0 0
+ -3.0464 0.0312 0.0047 C 0 0 0
+ 1.3886 -0.6970 0.0006 C 0 0 0
+ 0.2437 -2.8394 -0.0007 C 0 0 0
+ 2.7363 1.3217 0.0007 C 0 0 0
+ 2.4320 -1.3215 0.0023 O 0 0 0
+ -2.6203 -2.0561 0.0000 H 0 0 0
+ -4.0639 0.0493 0.0000 H 0 0 0
+ -0.7739 -2.8509 0.0000 H 0 0 0
+ 0.2552 -3.8570 0.0000 H 0 0 0
+ 1.2613 -2.8279 0.0000 H 0 0 0
+ 3.2060 0.4189 0.0000 H 0 0 0
+ 3.6391 1.7914 0.0000 H 0 0 0
+ 2.2666 2.2245 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
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+ 9 15 1 0
+ 11 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+ 12 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+30747-87-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ -0.5434 -0.0141 -0.0027 C 0 0 0
+ -0.6183 -1.4264 -0.0009 C 0 0 0
+ 0.7497 0.5564 -0.0021 C 0 0 0
+ -1.8496 0.6183 0.0009 C 0 0 0
+ 0.5115 -2.2166 0.0009 C 0 0 0
+ -2.3648 -1.7265 -0.0017 S 0 0 0
+ 1.8517 -0.2402 0.0001 C 0 0 0
+ -2.9231 -0.1120 0.0052 N 0 0 0
+ -1.9766 2.3496 0.0000 Cl 0 0 0
+ 1.7475 -1.6261 0.0010 C 0 0 0
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+ 11 12 2 0
+ 11 13 1 0
+ 6 8 1 0
+ 7 10 1 0
+ 3 14 1 0
+ 5 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+107-31-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.6580 -0.5641 0.0000 C 0 0 0
+ -0.6843 -0.5730 0.0000 O 0 0 0
+ 1.2552 0.4862 0.0000 O 0 0 0
+ -1.4186 0.6797 0.0000 C 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
+ 2 4 1 0
+ 1 5 1 0
+ 4 6 1 0
+ 4 7 1 0
+ 4 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+619-23-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 1.2955 0.1968 -0.0434 C 0 0 0
+ 0.0949 -0.3571 -0.4458 C 0 0 0
+ 1.3631 1.5388 0.2823 C 0 0 0
+ 2.5077 -0.6481 0.0448 N 0 3 0
+ -1.0386 0.4308 -0.5227 C 0 0 0
+ 0.2299 2.3264 0.2054 C 0 0 0
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+ 2.4471 -1.8314 -0.2372 O 0 5 0
+ -0.9711 1.7724 -0.1971 C 0 0 0
+ -2.3476 -0.1730 -0.9620 C 0 0 0
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+ 6 9 1 0
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+ 3 13 1 0
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+ 9 15 1 0
+ 10 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+546-88-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.5568 0.0110 -0.0013 C 0 0 0
+ -0.5983 0.7054 0.0009 N 0 0 0
+ 1.8750 0.7414 0.0001 C 0 0 0
+ 0.5354 -1.2016 0.0005 O 0 0 0
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+ -0.5800 1.7417 0.0000 H 0 0 0
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+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 5 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112022-07-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 43 1 V2000
+ -0.6535 0.6411 0.0746 C 0 0 0
+ -1.7049 1.5763 -0.0293 C 0 0 0
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+ -3.8950 2.0777 0.3106 O 0 0 0
+ -0.0441 3.3000 -0.3304 C 0 0 0
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+ 23 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+144-62-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.7412 -0.0942 -0.0016 C 0 0 0
+ -0.7412 0.0942 -0.0003 C 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 2 0
+ 3 7 1 0
+ 5 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+142713-63-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ 1.6397 -1.1459 0.0102 C 0 0 0
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+ 2.1543 -0.9103 1.2714 C 0 0 0
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+ 15 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+120209-97-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.0400 0.8819 -0.0028 C 0 0 0
+ -1.2366 -0.5729 -0.0011 C 0 0 0
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+ -2.1752 1.7224 0.0015 C 0 0 0
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+ 16 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+67-72-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.7650 0.0000 0.0000 C 0 0 0
+ -0.7650 0.0000 0.0000 C 0 0 0
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+ 1.3660 -1.4640 -0.8639 Cl 0 0 0
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+ -1.3660 -1.4801 0.8360 Cl 0 0 0
+ -1.3660 1.4640 0.8639 Cl 0 0 0
+ -1.3660 0.0161 -1.6998 Cl 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5447-11-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 36 1 V2000
+ 0.7797 1.2448 -0.4684 O 0 0 0
+ -0.1704 0.3680 0.1403 C 0 0 0
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+ 18 31 1 0
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+ 20 33 1 0
+ 22 34 1 0
+ 22 35 1 0
+ 22 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+120302-30-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 0.7090 -0.0822 0.2789 C 0 0 0
+ -0.0989 -1.1964 -0.0125 C 0 0 0
+ 2.0831 -0.5854 0.3468 C 0 0 0
+ 0.1284 1.1783 0.4320 C 0 0 0
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+ -2.0262 0.2252 0.0192 C 0 0 0
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+ 11 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97-56-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 2.3205 -0.0144 -0.0014 C 0 0 0
+ 1.0013 0.3446 -0.0014 N 0 0 0
+ 3.3151 0.9669 -0.0014 C 0 0 0
+ 2.6807 -1.3649 0.0043 C 0 0 0
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+ 17 31 1 0
+ 17 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+82-28-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ -0.9213 0.2935 0.0779 C 0 0 0
+ -0.6671 -1.0925 0.0561 C 0 0 0
+ 0.1992 1.2403 0.2181 C 0 0 0
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+ -1.7160 2.7990 0.0000 H 0 0 0
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+ 13 22 1 0
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+ 15 24 1 0
+ 15 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112-92-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 57 56 1 V2000
+ -0.1879 -0.4679 -0.0051 C 0 0 0
+ -1.4365 0.4162 0.0045 C 0 0 0
+ 1.0620 0.4145 0.0045 C 0 0 0
+ -2.6863 -0.4662 -0.0051 C 0 0 0
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+ -0.9526 -1.3234 0.0000 H 0 0 0
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+ 17 52 1 0
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+ 18 56 1 0
+ 19 57 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+159092-72-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 1.4992 0.1709 -0.0031 C 0 0 0
+ 0.1525 0.7498 -0.0012 C 0 0 0
+ 2.6121 1.0416 -0.0019 C 0 0 0
+ 1.7013 -1.2105 -0.0003 C 0 0 0
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+ 4.0703 -0.8553 -0.0066 C 0 0 0
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+ 14 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91-19-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ 0.0059 0.7089 -0.0028 C 0 0 0
+ 0.0059 -0.7090 -0.0009 C 0 0 0
+ 1.2318 1.3973 -0.0022 C 0 0 0
+ -1.1570 1.3691 0.0004 N 0 0 0
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+ -2.2864 0.6982 0.0053 C 0 0 0
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+ -2.2864 -0.6981 -0.0028 C 0 0 0
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+ 7 9 1 0
+ 8 10 2 0
+ 3 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+ 9 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-14-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -1.4697 0.0001 0.0872 C 0 0 0
+ -0.7912 -1.1971 0.2207 C 0 0 0
+ -0.7914 1.1972 0.2179 C 0 0 0
+ -2.9214 -0.0002 -0.2017 N 0 3 0
+ 0.5655 -1.1968 0.4848 C 0 0 0
+ 0.5657 1.1975 0.4821 C 0 0 0
+ -3.5192 1.0545 -0.3193 O 0 0 0
+ -3.5182 -1.0551 -0.3219 O 0 5 0
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+ -1.3105 -2.0886 0.0000 H 0 0 0
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+ 10 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64894-89-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 43 1 V2000
+ 1.4939 0.1581 -0.4743 C 0 0 0
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+ 2.5829 0.6526 0.3719 C 0 0 0
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+ -0.4214 4.5485 -0.1625 C 0 0 0
+ -2.7825 -0.3903 -1.8468 C 0 0 0
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+ 16 35 1 0
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+ 19 37 1 0
+ 20 38 1 0
+ 21 39 1 0
+ 26 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+35142-05-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ 0.2530 -0.4612 0.0379 C 0 0 0
+ -1.2056 -0.6063 0.0215 C 0 0 0
+ 0.8046 0.8368 0.0203 C 0 0 0
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+ -0.0440 1.9619 -0.0170 C 0 0 0
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+ -5.8793 2.0680 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 17 29 1 0
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+ 20 31 1 0
+ 22 32 1 0
+ 22 33 1 0
+ 22 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+18662-53-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 23 1 V2000
+ -8.7047 0.0081 -0.2847 N 0 0 0
+ -9.1448 -1.3504 -0.6293 C 0 0 0
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+ -8.5717 2.0184 1.4105 O 0 0 0
+ -10.4806 2.8345 0.9855 O 0 0 0
+ 4.1849 -0.1185 -0.6679 O 0 0 0
+ 12.8364 -0.0588 -0.2845 Na 0 3 0
+ 21.4880 0.0008 0.0988 Na 0 3 0
+ 30.1395 0.0604 0.4822 Na 0 3 0
+ -9.7272 -0.7409 0.0000 H 0 0 0
+ -9.9578 -1.5735 0.0000 H 0 0 0
+ -7.6345 1.2943 0.0000 H 0 0 0
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+ 4 22 1 0
+ 4 23 1 0
+ 14 24 1 0
+ 14 25 1 0
+ 9 26 1 0
+ 11 27 1 0
+ 13 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+23696-28-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ -1.6271 0.9114 0.1635 C 0 0 0
+ -2.3350 -0.2438 -0.2357 C 0 0 0
+ -0.3233 0.8203 0.4701 N 0 3 0
+ -2.3021 2.1409 0.2393 C 0 0 0
+ -1.6803 -1.4452 -0.3055 N 0 3 0
+ -3.6889 -0.1449 -0.5523 C 0 0 0
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+ -2.3728 -2.6143 -0.7040 O 0 5 0
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+ 18 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+759-94-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 30 1 V2000
+ 0.9793 0.2406 0.0566 N 0 0 0
+ -0.0201 -0.6425 0.2516 C 0 0 0
+ 0.6916 1.5575 -0.5171 C 0 0 0
+ 2.3524 -0.1143 0.4240 C 0 0 0
+ -1.6726 -0.2130 -0.1836 S 0 0 0
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+ 0.1517 2.4828 0.5753 C 0 0 0
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+ -3.0147 -1.3988 0.0783 C 0 0 0
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+ 9 21 1 0
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+ 10 24 1 0
+ 10 25 1 0
+ 11 26 1 0
+ 11 27 1 0
+ 11 28 1 0
+ 12 29 1 0
+ 12 30 1 0
+ 12 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3602-55-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ 1.7860 0.6418 -0.0004 C 0 0 0
+ 0.3572 0.1626 -0.0019 C 0 0 0
+ 1.8392 2.0882 -0.4963 C 0 0 0
+ 2.3468 0.5691 1.4212 C 0 0 0
+ 2.6224 -0.2453 -0.9247 C 0 0 0
+ 0.0637 -1.2851 0.0003 C 0 0 0
+ -0.6471 1.0499 0.0005 C 0 0 0
+ -1.3367 -1.7548 -0.0007 C 0 0 0
+ 0.9739 -2.0891 0.0024 O 0 0 0
+ -2.0476 0.5801 -0.0004 C 0 0 0
+ -2.3410 -0.8675 -0.0034 C 0 0 0
+ -2.9577 1.3842 0.0022 O 0 0 0
+ 2.8838 2.0498 0.0000 H 0 0 0
+ 1.8776 3.1328 0.0000 H 0 0 0
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+ 2.2124 -0.4675 0.0000 H 0 0 0
+ 3.3834 0.4347 0.0000 H 0 0 0
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+ 1.8618 -0.9624 0.0000 H 0 0 0
+ 3.3395 -1.0059 0.0000 H 0 0 0
+ 3.3830 0.4718 0.0000 H 0 0 0
+ -0.4394 2.0744 0.0000 H 0 0 0
+ -1.5444 -2.7793 0.0000 H 0 0 0
+ -3.3321 -1.1999 0.0000 H 0 0 0
+ 1 2 1 0
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+ 4 17 1 0
+ 4 18 1 0
+ 5 19 1 0
+ 5 20 1 0
+ 5 21 1 0
+ 7 22 1 0
+ 8 23 1 0
+ 11 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6237-22-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 46 1 V2000
+ 1.2776 0.0835 -0.1686 C 0 0 0
+ 0.1641 0.8729 -0.5189 C 0 0 0
+ 2.4281 0.7060 0.3832 C 0 0 0
+ 1.2624 -1.3097 -0.3524 C 0 0 0
+ 0.2498 2.2620 -0.3006 C 0 0 0
+ -0.9704 0.3051 -1.0574 N 0 0 0
+ 2.4644 2.0241 0.5724 N 0 0 0
+ 3.5355 -0.0950 0.7295 C 0 0 0
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+ 1.4362 2.8089 0.2559 C 0 0 0
+ -0.8210 3.1123 -0.6259 C 0 0 0
+ -1.8467 -0.0384 0.0705 C 0 0 0
+ 3.4862 -1.4388 0.5320 C 0 0 0
+ 2.3328 -3.5147 -0.2000 N 0 3 0
+ 1.5091 4.2008 0.4694 C 0 0 0
+ -0.7104 4.4502 -0.4046 C 0 0 0
+ -3.1324 -0.6769 -0.4587 C 0 0 0
+ 3.3038 -4.1825 0.1080 O 0 0 0
+ 1.3463 -4.0541 -0.6683 O 0 5 0
+ 0.4529 4.9913 0.1426 C 0 0 0
+ -4.0451 -1.0347 0.7160 C 0 0 0
+ -5.2796 -1.6477 0.2079 N 0 0 0
+ -6.1065 -1.9652 1.3798 C 0 0 0
+ -5.9920 -0.6040 -0.5411 C 0 0 0
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+ -0.5687 -0.5973 0.0000 H 0 0 0
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+ -1.7275 2.7198 0.0000 H 0 0 0
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+ -3.2515 -1.6575 0.0000 H 0 0 0
+ -2.3258 -1.2471 0.0000 H 0 0 0
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+ -3.9260 -0.0541 0.0000 H 0 0 0
+ -4.8517 -0.4645 0.0000 H 0 0 0
+ -6.4606 -1.0430 0.0000 H 0 0 0
+ -7.0287 -2.3193 0.0000 H 0 0 0
+ -5.7524 -2.8874 0.0000 H 0 0 0
+ -5.1761 -0.0471 0.0000 H 0 0 0
+ -6.5489 0.2119 0.0000 H 0 0 0
+ -6.8079 -1.1609 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
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+ 2 6 1 0
+ 3 7 1 0
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+ 4 9 2 0
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+ 21 37 1 0
+ 21 38 1 0
+ 23 39 1 0
+ 23 40 1 0
+ 23 41 1 0
+ 24 42 1 0
+ 24 43 1 0
+ 24 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+114882-46-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 37 1 V2000
+ 0.3275 -0.4819 -0.0017 C 0 0 0
+ -1.0780 -0.5124 -0.0016 C 0 0 0
+ 1.0018 0.7521 -0.0002 C 0 0 0
+ 1.0721 -1.7414 0.0027 C 0 0 0
+ -1.7949 0.7016 -0.0004 C 0 0 0
+ -1.7552 -1.7554 -0.0022 C 0 0 0
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+ -1.0122 -2.9531 -0.0024 C 0 0 0
+ -3.1638 -1.7768 -0.0021 C 0 0 0
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+ -3.8904 -0.6334 -0.0014 C 0 0 0
+ -3.9881 1.7476 0.0012 N 0 0 0
+ 4.5673 -0.4890 -0.0021 C 0 0 0
+ 4.5555 1.9063 0.0000 C 0 0 0
+ -5.2043 1.6811 0.0012 O 0 0 0
+ 5.2399 0.6945 -0.0007 C 0 0 0
+ 0.7665 2.8694 0.0000 H 0 0 0
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+ 0.8630 -3.8737 0.0000 H 0 0 0
+ -1.6420 2.8221 0.0000 H 0 0 0
+ -1.5257 -3.8737 0.0000 H 0 0 0
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+ -4.9430 -0.6909 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 2 6 2 0
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+ 12 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 16 29 1 0
+ 17 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+ 22 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55302-96-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -0.2728 -0.0045 -0.1385 C 0 0 0
+ 0.6594 -1.0332 -0.1598 C 0 0 0
+ 0.1503 1.3109 0.0061 C 0 0 0
+ -1.6336 -0.2912 -0.2682 N 0 0 0
+ 2.0090 -0.7441 -0.0366 C 0 0 0
+ 1.4969 1.5946 0.1286 C 0 0 0
+ -2.6164 0.7950 -0.2456 C 0 0 0
+ 2.4259 0.5720 0.1076 C 0 0 0
+ 2.9240 -1.7488 -0.0566 O 0 0 0
+ -4.0226 0.2138 -0.4052 C 0 0 0
+ 3.8937 0.8861 0.2416 C 0 0 0
+ -4.2885 -0.6915 0.6681 O 0 0 0
+ 0.3415 -2.0195 0.0000 H 0 0 0
+ -0.5435 2.0806 0.0000 H 0 0 0
+ -1.9535 -1.2768 0.0000 H 0 0 0
+ 1.8158 2.5806 0.0000 H 0 0 0
+ -1.7736 1.3979 0.0000 H 0 0 0
+ -3.1191 1.7012 0.0000 H 0 0 0
+ 3.6217 -2.5149 0.0000 H 0 0 0
+ -4.1939 1.2358 0.0000 H 0 0 0
+ -5.0570 0.2757 0.0000 H 0 0 0
+ 4.1105 -0.1272 0.0000 H 0 0 0
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+ 10 20 1 0
+ 10 21 1 0
+ 11 22 1 0
+ 11 23 1 0
+ 11 24 1 0
+ 12 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2085-88-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 1.4439 -0.1455 -0.1878 C 0 0 0
+ -0.0577 -0.0634 -0.0912 C 0 0 0
+ 2.2458 1.1315 0.0715 C 0 0 0
+ 2.1999 0.0534 1.0084 O 0 0 0
+ 1.9897 -1.1325 -1.2216 C 0 0 0
+ -0.7865 -1.1702 0.3013 C 0 0 0
+ -0.7060 1.1207 -0.3899 C 0 0 0
+ -2.1642 -1.0949 0.3899 C 0 0 0
+ -2.0832 1.1960 -0.3013 C 0 0 0
+ -2.8127 0.0871 0.0858 C 0 0 0
+ 3.2093 1.4383 0.0000 H 0 0 0
+ 1.6265 1.9308 0.0000 H 0 0 0
+ 1.1048 -1.6218 0.0000 H 0 0 0
+ 2.4790 -2.0174 0.0000 H 0 0 0
+ 2.8746 -0.6432 0.0000 H 0 0 0
+ -0.3313 -2.0731 0.0000 H 0 0 0
+ -0.1670 1.9762 0.0000 H 0 0 0
+ -2.7029 -1.9506 0.0000 H 0 0 0
+ -2.5386 2.0988 0.0000 H 0 0 0
+ -3.8230 0.1276 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 5 1 0
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+ 5 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-07-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 6 1 V2000
+ 0.0036 -0.4683 0.0000 C 0 0 0
+ -1.3472 0.1998 0.0000 C 0 0 0
+ 1.0085 0.2015 0.0000 O 0 0 0
+ 0.0690 -1.4842 0.0000 H 0 0 0
+ -0.8959 1.1123 0.0000 H 0 0 0
+ -2.2597 0.6511 0.0000 H 0 0 0
+ -1.7985 -0.7127 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+148193-31-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ 0.9742 -0.3499 -0.0025 C 0 0 0
+ -0.1445 0.5120 -0.0009 C 0 0 0
+ 2.2717 0.1343 -0.0013 C 0 0 0
+ 0.2315 -1.9588 0.0010 S 0 0 0
+ -1.4066 -0.2043 -0.0027 C 0 0 0
+ 0.1171 1.9026 0.0017 C 0 0 0
+ 2.4835 1.5040 0.0017 C 0 0 0
+ 3.3554 -0.7485 -0.0025 N 0 0 0
+ -1.4150 -1.5030 0.0043 N 0 0 0
+ -2.9040 0.6740 -0.0011 Cl 0 0 0
+ 1.3946 2.3670 0.0025 C 0 0 0
+ -0.6861 2.5847 0.0000 H 0 0 0
+ 3.4646 1.8886 0.0000 H 0 0 0
+ 3.1875 -1.7888 0.0000 H 0 0 0
+ 4.3402 -0.3737 0.0000 H 0 0 0
+ 1.5633 3.4072 0.0000 H 0 0 0
+ 1 2 2 0
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+ 1 4 1 0
+ 2 5 1 0
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+ 3 7 2 0
+ 3 8 1 0
+ 4 9 1 0
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+ 6 11 2 0
+ 5 9 2 0
+ 7 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+ 8 15 1 0
+ 11 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2154-67-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ -2.4440 1.1994 -0.0499 O 0 0 0
+ -1.4251 0.3424 -0.6564 N 0 0 0
+ -0.1102 0.9068 -0.2720 C 0 0 0
+ -1.4633 -0.9464 0.0737 C 0 0 0
+ 0.4909 1.6918 -1.4397 C 0 0 0
+ -0.2600 1.8121 0.9523 C 0 0 0
+ 0.7584 -0.2849 0.0594 C 0 0 0
+ -2.1397 -0.7647 1.4339 C 0 0 0
+ -2.2068 -1.9998 -0.7500 C 0 0 0
+ -0.0179 -1.3482 0.2578 C 0 0 0
+ 2.2252 -0.2721 0.1481 C 0 0 0
+ 2.7732 0.2956 1.0725 O 0 0 0
+ 2.9629 -0.8900 -0.7959 O 0 0 0
+ -3.1841 1.8219 0.0000 H 0 0 0
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+ -0.2769 2.2797 0.0000 H 0 0 0
+ 0.6941 1.9700 0.0000 H 0 0 0
+ -0.4179 2.7662 0.0000 H 0 0 0
+ -1.2141 1.6542 0.0000 H 0 0 0
+ -1.8888 0.1692 0.0000 H 0 0 0
+ -3.0736 -0.5138 0.0000 H 0 0 0
+ -2.3906 -1.6986 0.0000 H 0 0 0
+ -2.9969 -1.4422 0.0000 H 0 0 0
+ -2.7644 -2.7899 0.0000 H 0 0 0
+ -1.4167 -2.5574 0.0000 H 0 0 0
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+ 8 23 1 0
+ 9 24 1 0
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+ 10 27 1 0
+ 13 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+497-19-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 6 5 1 V2000
+ 0.0000 -0.0349 0.0014 C 0 0 0
+ 0.0000 -1.2492 -0.0004 O 0 0 0
+ 1.1651 0.6377 -0.0003 O 0 0 0
+ -1.1651 0.6378 -0.0003 O 0 0 0
+ 2.0389 1.1422 0.0000 H 0 0 0
+ -2.0389 1.1423 0.0000 H 0 0 0
+ 2 1 2 0
+ 3 1 1 0
+ 4 1 1 0
+ 3 5 1 0
+ 4 6 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+96563-06-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ 0.2309 -0.4423 -0.0243 C 0 0 0
+ -1.2446 -0.5999 -0.0196 C 0 0 0
+ 0.5530 0.9019 -0.1881 C 0 0 0
+ 1.2556 -1.3813 0.1080 C 0 0 0
+ -1.8445 0.6458 -0.1805 C 0 0 0
+ -2.0470 -1.7348 0.1133 C 0 0 0
+ -0.7417 1.6695 -0.2965 C 0 0 0
+ 1.8725 1.3009 -0.2239 C 0 0 0
+ 2.5725 -0.9734 0.0693 C 0 0 0
+ -3.2186 0.7570 -0.2081 C 0 0 0
+ -3.4206 -1.6141 0.0844 C 0 0 0
+ -0.8442 2.6631 0.8624 C 0 0 0
+ 2.8830 0.3645 -0.0969 C 0 0 0
+ 3.6773 -1.9883 0.2127 C 0 0 0
+ -4.0077 -0.3717 -0.0758 C 0 0 0
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+ -1.7108 2.0341 0.0000 H 0 0 0
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+ -3.6596 1.6938 0.0000 H 0 0 0
+ -4.0125 -2.4637 0.0000 H 0 0 0
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+ -0.9505 3.6931 0.0000 H 0 0 0
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+ -5.0394 -0.2845 0.0000 H 0 0 0
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+ 15 29 1 0
+ 16 30 1 0
+ 16 31 1 0
+ 16 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+86470-99-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.1889 -0.0023 -0.0261 C 0 0 0
+ -1.6582 -0.0955 0.0021 C 0 0 0
+ 0.4292 1.3346 -0.0830 C 0 0 0
+ 0.5441 -1.0898 0.0046 C 0 0 0
+ -2.4420 1.1524 -0.0279 C 0 0 0
+ -2.2463 -1.2671 0.0531 C 0 0 0
+ 1.7402 1.4359 -0.1087 C 0 0 0
+ -0.4314 2.5267 -0.1104 C 0 0 0
+ 2.0119 -0.9730 -0.0244 C 0 0 0
+ -0.1114 -2.4072 0.0669 C 0 0 0
+ -1.7406 2.4436 -0.0853 C 0 0 0
+ -3.7553 1.0871 -0.0032 C 0 0 0
+ -1.4278 -2.4911 0.0825 C 0 0 0
+ -3.7171 -1.3367 0.0807 C 0 0 0
+ 2.5710 0.2186 -0.0805 C 0 0 0
+ -4.4240 -0.2252 0.0538 C 0 0 0
+ 4.0729 0.3384 -0.1105 C 0 0 0
+ 4.6060 0.4293 1.3208 C 0 0 0
+ 4.6296 -0.8097 -0.7540 O 0 0 0
+ 2.2171 2.4298 0.0000 H 0 0 0
+ 0.0392 3.5236 0.0000 H 0 0 0
+ 2.6396 -1.8792 0.0000 H 0 0 0
+ 0.4986 -3.3254 0.0000 H 0 0 0
+ -2.3339 3.3727 0.0000 H 0 0 0
+ -4.3544 2.0124 0.0000 H 0 0 0
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+ 18 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2984-50-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -2.5454 0.2034 -0.5273 C 0 0 0
+ -3.8064 -0.5658 -0.1283 C 0 0 0
+ -3.3840 0.6170 0.5533 O 0 0 0
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+ 8 21 1 0
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+ 9 24 1 0
+ 9 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+146795-44-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ -1.8474 -0.3773 0.0661 C 0 0 0
+ -2.8846 0.6231 0.0336 C 0 0 0
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+ 15 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+113779-16-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 39 1 V2000
+ 0.5812 0.2949 -0.0034 C 0 0 0
+ 0.1501 -1.0482 -0.0019 C 0 0 0
+ 1.9398 0.5376 -0.0015 C 0 0 0
+ -0.2958 1.4007 -0.0010 C 0 0 0
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+ 20 32 1 0
+ 21 33 1 0
+ 22 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+138542-40-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ 0.7373 -0.3507 0.0017 C 0 0 0
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+ 21 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99-52-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.7443 0.1116 0.0036 C 0 0 0
+ 0.0977 -0.9850 0.0033 C 0 0 0
+ -0.2188 1.3910 0.0017 C 0 0 0
+ -2.2114 -0.0839 -0.0003 N 0 3 0
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+ -2.9544 0.8811 -0.0001 O 0 0 0
+ -2.6757 -1.2100 -0.0038 O 0 5 0
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+ 11 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+84-24-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 64 66 1 V2000
+ -3.7194 -0.3410 -0.5276 C 0 0 0
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+ 34 64 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+104-91-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.9569 -0.2720 0.0023 C 0 0 0
+ -0.0908 -1.3882 0.0013 C 0 0 0
+ -0.4143 1.0321 0.0019 C 0 0 0
+ -2.2781 -0.4485 -0.0020 N 0 0 0
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+ 6 13 1 0
+ 9 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+53473-85-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ 0.3668 0.6534 0.0023 C 0 0 0
+ 0.0870 -0.7325 0.0002 C 0 0 0
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+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+93-15-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 27 1 V2000
+ -1.7790 -1.8213 -0.1788 O 0 0 0
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+ 13 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+932-97-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.9646 0.0000 0.0032 C 0 0 0
+ -0.2894 -1.2163 0.0020 C 0 0 0
+ -0.2894 1.2163 0.0025 C 0 0 0
+ -2.2146 0.0000 -0.0004 N 0 3 0
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+ -3.3386 0.0000 -0.0037 N 0 5 0
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+ 5 8 1 0
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+ 3 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+26444-49-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 43 1 V2000
+ 0.2312 -1.1681 0.2030 P 0 0 0
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+ 24 41 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6628-97-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.4330 -1.4512 0.9348 O 0 0 0
+ 0.2835 -0.5226 0.6209 C 0 0 0
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+ 19 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1836-77-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 1.1152 -0.0143 0.9603 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+523-50-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 22 1 V2000
+ 0.2705 -0.1024 -0.0023 C 0 0 0
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+ 13 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2478-38-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+109143-16-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
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+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+488-11-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.5742 0.2651 -0.0032 C 0 0 0
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+ 8 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13395-02-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 37 1 V2000
+ -0.4312 0.5094 0.0324 C 0 0 0
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+ 22 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+21362-69-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 68 73 1 V2000
+ -0.8763 1.2894 0.0224 C 0 0 2
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+ 28 67 1 0
+ 28 68 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7227-92-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -2.1408 -0.0135 0.0037 C 0 0 0
+ -1.6286 -1.2984 0.0031 C 0 0 0
+ -1.2893 1.0772 0.0030 C 0 0 0
+ -3.6061 0.1957 -0.0011 N 0 3 0
+ -0.2635 -1.5002 0.0018 C 0 0 0
+ 0.0773 0.8891 0.0018 C 0 0 0
+ -4.0599 1.3259 -0.0007 O 0 0 0
+ -4.3580 -0.7625 -0.0056 O 0 5 0
+ 0.6005 -0.4047 0.0011 C 0 0 0
+ 1.9588 -0.5986 0.0003 N 0 0 0
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+ 4.1421 0.2183 -0.0012 N 0 0 0
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+ 5.0465 1.3708 -0.0020 C 0 0 0
+ -2.2722 -2.1123 0.0000 H 0 0 0
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+ 13 19 1 0
+ 13 20 1 0
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+ 14 22 1 0
+ 14 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+194-69-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ 1.0497 -0.4982 0.0021 C 0 0 0
+ -0.2559 0.0457 0.0014 C 0 0 0
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+ 21 35 1 0
+ 22 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1319-69-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 18 1 V2000
+ -3.7727 -1.1259 -0.0614 P 0 0 0
+ -4.7452 -0.0074 0.5672 O 0 0 0
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+ 4 20 1 0
+ 5 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+143-16-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 39 1 V2000
+ 0.0000 -0.4655 -0.0051 N 0 0 0
+ -1.1786 0.4113 0.0045 C 0 0 0
+ 1.1786 0.4113 0.0045 C 0 0 0
+ -2.4488 -0.4416 -0.0048 C 0 0 0
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+ 13 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2872-48-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ -0.4706 0.5634 0.1111 C 0 0 0
+ -0.3376 -0.8448 0.0973 C 0 0 0
+ 0.7300 1.4081 0.2243 C 0 0 0
+ -1.7372 1.1392 0.0117 C 0 0 0
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+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6264-66-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ -2.5692 -0.3494 0.8037 C 0 0 0
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+ 16 28 1 0
+ 16 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3268-49-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 1.0191 -0.5402 -0.2113 C 0 0 0
+ -0.1510 0.4451 -0.1783 C 0 0 0
+ 2.3060 0.2151 -0.4222 C 0 0 0
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+ 6 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+94740-40-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ -1.2764 0.8094 -0.2379 C 0 0 2
+ -2.2523 -0.2816 -0.1007 N 0 0 0
+ -0.0469 0.4883 0.5721 C 0 0 0
+ -1.9382 2.0885 0.3166 C 0 0 0
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+ 12 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+514-78-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 94 95 1 V2000
+ 11.4339 0.2137 -0.1905 C 0 0 0
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+ 41 94 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+53940-49-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -0.5580 -0.5564 0.4657 C 0 0 0
+ -2.0210 -0.4410 0.8083 C 0 0 0
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+ 13 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13365-37-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 44 1 V2000
+ 0.6010 0.0188 -0.5621 C 0 0 0
+ 1.1974 -1.2228 -0.2649 C 0 0 0
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+ 21 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+56600-58-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ 0.3621 -0.1356 0.0845 C 0 0 0
+ -0.1398 -1.4492 0.0855 C 0 0 0
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+ 21 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111-46-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ 0.0000 0.0629 0.0000 O 0 0 0
+ -1.1088 0.9149 -0.2945 C 0 0 0
+ 1.1088 0.9149 0.2945 C 0 0 0
+ -2.3357 0.0609 -0.6204 C 0 0 0
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+ 6 16 1 0
+ 7 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+151378-32-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 42 1 V2000
+ -0.9523 0.9727 0.1805 C 0 0 1
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+ 0.5072 1.1637 -0.0353 C 0 0 0
+ -2.1626 1.7969 -0.1917 C 0 0 2
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+ 23 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+133502-50-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 51 53 1 V2000
+ 0.0003 -0.4991 -0.0042 C 0 0 0
+ -1.2717 0.2366 -0.0013 C 0 0 0
+ 1.2734 0.2346 -0.0039 C 0 0 0
+ -0.0008 -1.9070 -0.0013 C 0 0 0
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+ -4.8670 2.3144 0.0069 N 0 0 0
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+ -0.0040 -6.0013 0.0070 N 0 0 0
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+ 26 51 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+115453-72-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 2.5219 0.2808 -0.0590 C 0 0 0
+ 1.3266 -0.6218 0.1071 C 0 0 0
+ 2.6172 1.4152 1.3392 Cl 0 0 0
+ 4.0228 -0.7160 -0.1276 Cl 0 0 0
+ 2.3558 1.2230 -1.5872 Cl 0 0 0
+ 0.1059 -0.1116 0.0971 C 0 0 0
+ 1.5513 -2.3311 0.3115 Cl 0 0 0
+ -1.2955 -1.1790 0.1369 S 0 0 0
+ -0.1152 1.6095 0.0448 Cl 0 0 0
+ -2.6289 0.0504 0.1052 C 0 0 0
+ -3.9817 -0.6636 0.1338 C 0 0 1
+ -5.0895 0.3577 0.1075 C 0 0 0
+ -4.0970 -1.5414 -1.0385 N 0 0 0
+ -5.5773 0.8486 1.2576 O 0 0 0
+ -5.5386 0.7348 -0.9490 O 0 0 0
+ -1.7763 0.7870 0.0000 H 0 0 0
+ -3.2642 0.9809 0.0000 H 0 0 0
+ -3.0568 -1.3071 0.0000 H 0 0 0
+ -5.1378 -1.9729 0.0000 H 0 0 0
+ -3.2029 -2.2270 0.0000 H 0 0 0
+ -6.3715 1.6478 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 6 2 0
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+ 13 19 1 0
+ 13 20 1 0
+ 14 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+85-40-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.2890 0.6862 0.1456 C 0 0 0
+ -0.2174 -0.7078 -0.5039 C 0 0 0
+ 1.1084 1.1629 0.0924 C 0 0 0
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+ -2.6796 0.5885 0.0661 C 0 0 0
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+ -3.4805 -1.2172 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
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+ 3 8 2 0
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+ 5 10 2 0
+ 6 11 1 0
+ 5 7 1 0
+ 9 11 2 0
+ 1 12 1 0
+ 2 13 1 0
+ 4 14 1 0
+ 4 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+ 7 18 1 0
+ 9 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+872-50-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.3598 0.6389 -0.0283 C 0 0 0
+ -0.3183 -0.7046 -0.0325 N 0 0 0
+ 1.0403 1.2029 -0.1303 C 0 0 0
+ -1.3726 1.3024 0.0417 O 0 0 0
+ 1.0604 -1.1952 -0.1435 C 0 0 0
+ -1.4979 -1.5683 0.0622 C 0 0 0
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+ 1.9678 1.7896 0.0000 H 0 0 0
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+ 0.5916 -2.1876 0.0000 H 0 0 0
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+ -2.1463 -0.6828 0.0000 H 0 0 0
+ -2.3834 -2.2167 0.0000 H 0 0 0
+ -0.8495 -2.4538 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 5 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+61166-04-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 0.5252 -0.4293 -0.0018 C 0 0 0
+ -0.9218 -0.7134 -0.0008 C 0 0 0
+ 0.6570 0.9668 -0.0009 C 0 0 0
+ 1.6595 -1.2381 0.0019 C 0 0 0
+ -1.5722 0.5294 0.0005 C 0 0 0
+ -1.6670 -1.8903 -0.0017 C 0 0 0
+ -0.6119 1.5248 0.0004 N 0 0 0
+ 1.9277 1.5341 -0.0015 C 0 0 0
+ 2.9161 -0.6580 -0.0003 C 0 0 0
+ -2.9635 0.5706 0.0016 C 0 0 0
+ -3.0437 -1.8290 -0.0013 C 0 0 0
+ -0.8950 2.9621 0.0016 C 0 0 0
+ 3.0450 0.7283 -0.0029 C 0 0 0
+ 4.0590 -1.4662 0.0033 N 0 0 0
+ -3.6883 -0.6014 0.0014 C 0 0 0
+ 1.5621 -2.2775 0.0000 H 0 0 0
+ -1.1841 -2.8158 0.0000 H 0 0 0
+ 2.0345 2.5726 0.0000 H 0 0 0
+ -3.4582 1.4899 0.0000 H 0 0 0
+ -3.6034 -2.7102 0.0000 H 0 0 0
+ 0.1293 3.1638 0.0000 H 0 0 0
+ -1.0967 3.9864 0.0000 H 0 0 0
+ -1.9193 2.7604 0.0000 H 0 0 0
+ 3.9954 1.1603 0.0000 H 0 0 0
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+ -4.7316 -0.5647 0.0000 H 0 0 0
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+ 11 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-69-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.5177 -0.2787 0.0023 C 0 0 0
+ 0.4185 -1.3134 0.0012 C 0 0 0
+ -0.1216 0.9889 0.0015 N 0 0 0
+ -1.9609 -0.5958 -0.0018 C 0 0 0
+ 1.7660 -1.0001 -0.0007 C 0 0 0
+ 1.1553 1.3130 -0.0003 C 0 0 0
+ -2.8549 0.3835 -0.0008 C 0 0 0
+ 2.1356 0.3379 -0.0015 C 0 0 0
+ 0.1085 -2.3033 0.0000 H 0 0 0
+ -2.2747 -1.5845 0.0000 H 0 0 0
+ 2.4843 -1.7485 0.0000 H 0 0 0
+ 1.4291 2.3135 0.0000 H 0 0 0
+ -2.5411 1.3722 0.0000 H 0 0 0
+ -3.8680 0.1609 0.0000 H 0 0 0
+ 3.1382 0.6038 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
+ 4 7 2 0
+ 5 8 1 0
+ 6 8 2 0
+ 2 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+14861-17-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 0.4413 0.4614 1.0503 C 0 0 0
+ -0.7463 0.9056 1.5399 O 0 0 0
+ 0.9132 0.9364 -0.1664 C 0 0 0
+ 1.1864 -0.4625 1.7677 C 0 0 0
+ -1.7228 0.2539 0.8537 C 0 0 0
+ 2.1213 0.4835 -0.6618 C 0 0 0
+ -0.0138 2.0974 -1.0645 Cl 0 0 0
+ 2.3937 -0.9125 1.2686 C 0 0 0
+ -3.0526 0.6030 1.0405 C 0 0 0
+ -1.3885 -0.7554 -0.0370 C 0 0 0
+ 2.8600 -0.4424 0.0539 C 0 0 0
+ -4.0447 -0.0579 0.3437 C 0 0 0
+ -2.3797 -1.4175 -0.7348 C 0 0 0
+ 4.3770 -1.0103 -0.5706 Cl 0 0 0
+ -3.7111 -1.0724 -0.5444 C 0 0 0
+ -4.7158 -1.7426 -1.2509 N 0 0 0
+ 0.6637 -1.1878 0.0000 H 0 0 0
+ 2.6466 1.2070 0.0000 H 0 0 0
+ 2.5856 -1.7857 0.0000 H 0 0 0
+ -3.1999 1.4848 0.0000 H 0 0 0
+ -0.5430 -1.0460 0.0000 H 0 0 0
+ -4.8897 0.2341 0.0000 H 0 0 0
+ -2.2305 -2.2990 0.0000 H 0 0 0
+ -5.5174 -1.3466 0.0000 H 0 0 0
+ -4.6580 -2.6348 0.0000 H 0 0 0
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+ 6 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 16 24 1 0
+ 16 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+53-70-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ -1.3876 -0.1649 -0.0019 C 0 0 0
+ -2.8497 -0.3049 -0.0016 C 0 0 0
+ -0.8203 1.1346 0.0000 C 0 0 0
+ -0.5684 -1.2866 0.0018 C 0 0 0
+ -3.6543 0.8547 0.0006 C 0 0 0
+ -3.4528 -1.5643 -0.0030 C 0 0 0
+ 0.5673 1.2868 -0.0003 C 0 0 0
+ -1.6900 2.3071 0.0026 C 0 0 0
+ 0.8188 -1.1343 0.0015 C 0 0 0
+ -3.0321 2.1742 0.0029 C 0 0 0
+ -5.0495 0.7203 0.0009 C 0 0 0
+ -4.8154 -1.6633 -0.0022 C 0 0 0
+ 1.3861 0.1653 -0.0022 C 0 0 0
+ 1.6891 -2.3068 0.0055 C 0 0 0
+ -5.6102 -0.5239 -0.0009 C 0 0 0
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+ 3.0308 -2.1738 0.0053 C 0 0 0
+ 3.6535 -0.8538 -0.0034 C 0 0 0
+ 3.4506 1.5651 0.0002 C 0 0 0
+ 5.0483 -0.7212 -0.0031 C 0 0 0
+ 4.8236 1.6632 0.0009 C 0 0 0
+ 5.6138 0.5209 -0.0014 C 0 0 0
+ -0.9909 -2.2447 0.0000 H 0 0 0
+ -2.8629 -2.4295 0.0000 H 0 0 0
+ 0.9899 2.2449 0.0000 H 0 0 0
+ -1.2659 3.2645 0.0000 H 0 0 0
+ -3.6358 3.0298 0.0000 H 0 0 0
+ -5.6594 1.5715 0.0000 H 0 0 0
+ -5.2658 -2.6087 0.0000 H 0 0 0
+ 1.2652 -3.2643 0.0000 H 0 0 0
+ -6.6528 -0.6210 0.0000 H 0 0 0
+ 3.6345 -3.0294 0.0000 H 0 0 0
+ 2.8609 2.4305 0.0000 H 0 0 0
+ 5.6560 -1.5740 0.0000 H 0 0 0
+ 5.2764 2.6074 0.0000 H 0 0 0
+ 6.6568 0.6139 0.0000 H 0 0 0
+ 1 2 2 0
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+ 2 5 1 0
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+ 3 8 2 0
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+ 5 10 2 0
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+ 14 30 1 0
+ 15 31 1 0
+ 17 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1241-94-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 53 1 V2000
+ -0.5108 -0.8667 0.1313 P 0 0 0
+ -1.5549 -2.0680 -0.1113 O 0 0 0
+ -0.9364 -0.0432 1.4476 O 0 0 0
+ 0.9673 -1.4726 0.3319 O 0 0 0
+ -0.5184 0.0376 -1.0403 O 0 0 0
+ -2.7417 -1.4957 -0.4440 C 0 0 0
+ -1.0862 1.2533 1.0686 C 0 0 0
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+ -2.9768 -1.0928 -1.7508 C 0 0 0
+ -3.7223 -1.3184 0.5209 C 0 0 0
+ -2.2331 1.6532 0.3988 C 0 0 0
+ -0.0945 2.1802 1.3561 C 0 0 0
+ 3.3095 -0.8811 0.4005 C 0 0 0
+ -4.1839 -0.5113 -2.0865 C 0 0 0
+ -4.9281 -0.7363 0.1801 C 0 0 0
+ -2.3828 2.9719 0.0145 C 0 0 0
+ -0.2490 3.4973 0.9697 C 0 0 0
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+ -1.3909 3.8924 0.2970 C 0 0 0
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+ -5.6059 -1.4598 0.0000 H 0 0 0
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+ -5.9648 0.2451 0.0000 H 0 0 0
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+ 23 45 1 0
+ 23 46 1 0
+ 23 47 1 0
+ 24 48 1 0
+ 24 49 1 0
+ 25 50 1 0
+ 25 51 1 0
+ 25 52 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+84-60-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.1505 0.8947 0.0803 C 0 0 0
+ -1.3691 -0.4967 0.0795 C 0 0 0
+ 0.2216 1.4186 0.2351 C 0 0 0
+ -2.2273 1.7653 -0.0703 C 0 0 0
+ -0.2216 -1.4190 0.2332 C 0 0 0
+ -2.6579 -0.9921 -0.0663 C 0 0 0
+ 1.3690 0.4967 0.0788 C 0 0 0
+ 0.4065 2.5930 0.4873 O 0 0 0
+ -3.5046 1.2612 -0.2199 C 0 0 0
+ 1.1504 -0.8950 0.0781 C 0 0 0
+ -0.4064 -2.5938 0.4837 O 0 0 0
+ -3.7246 -0.1101 -0.2113 C 0 0 0
+ 2.6572 0.9923 -0.0674 C 0 0 0
+ 2.2276 -1.7652 -0.0689 C 0 0 0
+ -4.9849 -0.5927 -0.3546 O 0 0 0
+ 3.7244 0.1104 -0.2134 C 0 0 0
+ 3.5057 -1.2608 -0.2138 C 0 0 0
+ 4.9846 0.5932 -0.3565 O 0 0 0
+ -2.0701 2.7918 0.0000 H 0 0 0
+ -2.8254 -2.0169 0.0000 H 0 0 0
+ -4.3140 1.9117 0.0000 H 0 0 0
+ 2.8244 2.0172 0.0000 H 0 0 0
+ 2.0706 -2.7917 0.0000 H 0 0 0
+ -5.9547 -0.9640 0.0000 H 0 0 0
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+ 4 19 1 0
+ 6 20 1 0
+ 9 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+ 17 25 1 0
+ 18 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+103302-38-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.6797 -0.8165 0.3490 C 0 0 2
+ -0.6798 -0.8165 -0.3490 C 0 0 2
+ 0.8638 0.4679 1.1131 C 0 0 0
+ 1.7161 -0.9430 -0.6267 O 0 0 0
+ -0.8638 0.4679 -1.1131 C 0 0 0
+ -1.7161 -0.9429 0.6267 O 0 0 0
+ 0.3670 1.6048 0.6378 C 0 0 0
+ -0.3669 1.6048 -0.6378 C 0 0 0
+ 0.6232 -1.7453 0.0000 H 0 0 0
+ -0.6234 -1.7453 0.0000 H 0 0 0
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+ -1.7859 0.5930 0.0000 H 0 0 0
+ -2.6398 -1.0556 0.0000 H 0 0 0
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+ -0.8764 2.3835 0.0000 H 0 0 0
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+ 1 9 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98114-60-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 10 1 V2000
+ -4.2371 -0.2758 -0.2729 N 0 0 0
+ -5.1921 0.5836 0.4311 C 0 0 0
+ -3.2182 -0.7573 0.3548 N 0 0 0
+ -5.2404 1.9544 -0.2467 C 0 0 0
+ -2.4243 -1.4718 -0.2305 O 0 0 0
+ 6.8678 0.1929 0.0083 K 0 3 0
+ -6.0745 0.7816 0.0000 H 0 0 0
+ -5.6071 -0.2199 0.0000 H 0 0 0
+ -4.3366 1.9862 0.0000 H 0 0 0
+ -5.2722 2.8582 0.0000 H 0 0 0
+ -6.1442 1.9226 0.0000 H 0 0 0
+ -1.7521 -2.0768 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 2 4 1 0
+ 3 5 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+239-35-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 30 1 V2000
+ 0.4168 0.3655 0.0038 C 0 0 0
+ -0.3789 -0.7795 0.0021 C 0 0 0
+ 1.8178 0.2947 0.0017 C 0 0 0
+ -0.7340 1.7157 0.0012 S 0 0 0
+ -1.8411 -0.5490 0.0037 C 0 0 0
+ 0.2850 -2.0382 -0.0004 C 0 0 0
+ 2.4402 -0.9792 -0.0020 C 0 0 0
+ 2.6169 1.4477 0.0029 C 0 0 0
+ -2.2497 0.7937 -0.0021 C 0 0 0
+ -2.8602 -1.5261 0.0025 C 0 0 0
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+ 3.9741 1.3298 0.0003 C 0 0 0
+ -3.5812 1.1568 -0.0051 C 0 0 0
+ -4.1814 -1.1575 0.0043 C 0 0 0
+ 4.5846 0.0784 -0.0024 C 0 0 0
+ -4.5558 0.1779 -0.0072 C 0 0 0
+ -0.2894 -2.9196 0.0000 H 0 0 0
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+ -2.6039 -2.5464 0.0000 H 0 0 0
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+ 4.3134 -2.0023 0.0000 H 0 0 0
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+ -3.8523 2.1732 0.0000 H 0 0 0
+ -4.9248 -1.9018 0.0000 H 0 0 0
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+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+ 17 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+63521-85-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 67 71 1 V2000
+ -0.4088 1.8240 0.7074 C 0 0 0
+ -0.7193 0.5932 0.1862 C 0 0 0
+ 0.9305 2.1879 0.8984 C 0 0 0
+ -1.4621 2.8270 1.1025 C 0 0 0
+ -2.1396 0.1485 -0.0522 C 0 0 2
+ 0.3022 -0.3051 -0.1501 C 0 0 0
+ 1.9580 1.3069 0.5664 C 0 0 0
+ 1.2296 3.4077 1.4101 O 0 0 0
+ -2.8013 2.4857 0.4531 C 0 0 2
+ -3.1157 1.0131 0.7424 C 0 0 0
+ -2.2835 -1.2175 0.3419 O 0 0 0
+ 1.6390 0.0408 0.0355 C 0 0 0
+ -0.0131 -1.5216 -0.6601 O 0 0 0
+ 3.3662 1.6895 0.7671 C 0 0 0
+ -2.7142 2.7035 -1.0355 C 0 0 0
+ -3.8278 3.3148 1.0018 O 0 0 0
+ -3.0669 -1.8581 -0.6671 C 0 0 1
+ 2.7137 -0.9031 -0.3188 C 0 0 0
+ 4.4435 0.7427 0.4112 C 0 0 0
+ 3.6415 2.7819 1.2243 O 0 0 0
+ -3.9425 3.1032 -1.8117 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+37797-31-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 43 1 V2000
+ 1.6973 0.5348 -0.5001 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+16234-96-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 50 53 1 V2000
+ -3.0853 1.6418 0.6774 C 0 0 0
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+ 30 50 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98151-91-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 42 1 V2000
+ 0.0678 -0.1052 -0.0945 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17455-23-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 76 78 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+830-07-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.0921 0.1108 -0.0035 C 0 0 0
+ -1.0336 -0.6298 -0.0028 O 0 0 0
+ -0.2662 1.4251 -0.0010 C 0 0 0
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+ -3.5182 -0.2523 0.0009 N 0 3 0
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+ 4 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+52-90-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ -0.1633 -0.1212 -0.4458 C 0 0 0
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+ 3 7 1 0
+ 1 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+63449-41-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 68 67 1 V2000
+ 4.4803 -5.1849 0.1330 C 0 0 0
+ 2.9816 -5.2740 0.2638 C 0 0 0
+ 5.2582 -4.9390 1.2491 C 0 0 0
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+ 25 68 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7097-60-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 35 1 V2000
+ -9.4247 -0.5182 0.0491 I 0 0 0
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+ 21 37 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+835-64-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -1.7442 -2.1080 -0.0005 O 0 0 0
+ -2.3598 -0.8981 0.0008 C 0 0 0
+ -1.5991 0.2781 0.0009 C 0 0 0
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+ 15 24 1 0
+ 16 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78-38-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 24 1 V2000
+ 0.0000 -0.1066 -0.1977 P 0 0 0
+ -1.3146 0.1659 0.6910 O 0 0 0
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+ -0.8527 -1.3460 0.0000 H 0 0 0
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+ 10 24 1 0
+ 10 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+84-79-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ -1.3138 0.9232 0.2169 C 0 0 0
+ -2.0674 -0.2079 -0.1490 C 0 0 0
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+ 18 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+589-15-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -2.4304 0.0121 -1.2356 C 0 0 0
+ -3.5176 -0.0039 0.4023 Br 0 0 0
+ -0.9688 0.0085 -0.8685 C 0 0 0
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+ 6 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+119613-62-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 45 1 V2000
+ 1.0828 -0.0650 0.3163 C 0 0 0
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+ 23 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4424-06-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 51 1 V2000
+ 0.6964 -0.0791 -0.0011 C 0 0 0
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+ 25 37 1 0
+ 26 38 1 0
+ 27 39 1 0
+ 28 40 1 0
+ 29 41 1 0
+ 30 42 1 0
+ 31 43 1 0
+ 32 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+627-30-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ -0.6429 -0.2436 0.0000 C 0 0 0
+ -1.9612 0.5331 -0.0001 C 0 0 0
+ 0.5287 0.7405 0.0000 C 0 0 0
+ -3.0554 -0.3860 -0.0002 O 0 0 0
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+ -1.3334 -1.1602 0.0000 H 0 0 0
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+ 3 5 1 0
+ 1 6 1 0
+ 1 7 1 0
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+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+527-61-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.1416 0.0000 0.0013 C 0 0 0
+ -0.4031 -1.2792 0.0007 C 0 0 0
+ -0.4031 1.2792 0.0007 C 0 0 0
+ -2.3560 0.0000 -0.0029 O 0 0 0
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+ 8 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1083-57-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 33 1 V2000
+ 0.2110 0.5987 -0.4439 C 0 0 0
+ 0.5251 -0.7014 -0.8158 C 0 0 0
+ 1.1998 1.4351 0.0570 C 0 0 0
+ -1.1020 1.0686 -0.5795 N 0 0 0
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+ 16 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+22603-58-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ 0.0250 -1.2306 0.0025 C 0 0 0
+ -1.1924 -0.5793 -0.0191 C 0 0 0
+ 1.2039 -0.4957 0.0198 C 0 0 0
+ 0.0738 -2.7100 0.0133 N 0 3 0
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+ 8 22 1 0
+ 11 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106-89-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ -0.8726 -0.0682 -0.5098 C 0 0 0
+ -2.2359 -0.6111 -0.0765 C 0 0 0
+ -1.8266 0.7314 0.1920 O 0 0 0
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+ 2 3 1 0
+ 1 6 1 0
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+ 2 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+584-79-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 49 1 V2000
+ 2.4939 -0.2496 0.0717 C 0 0 0
+ 2.3568 1.1247 0.7302 C 0 0 0
+ 3.1474 0.9754 -0.5712 C 0 0 0
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+ 22 48 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+52671-42-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 0.1322 -1.0237 -0.0823 C 0 0 0
+ -1.1006 -1.5561 -0.2543 O 0 0 0
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+ 14 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+58152-03-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 82 84 1 V2000
+ -0.6389 -0.1122 0.1402 C 0 0 1
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+ 39 82 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+134998-77-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ -0.1631 0.4201 -0.0030 C 0 0 0
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+ 15 29 1 0
+ 16 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 23 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+122367-97-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 52 1 V2000
+ -0.0382 0.7184 -0.4921 C 0 0 0
+ -0.8459 -0.4183 -0.4197 C 0 0 0
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+ -4.5628 -0.9998 0.2303 C 0 0 2
+ 2.0614 -3.2825 0.0640 Br 0 0 0
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+ -4.8320 0.4268 0.7149 C 0 0 0
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+ -5.2905 -1.9928 1.1388 C 0 0 0
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+ 23 47 1 0
+ 23 48 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2303-17-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 31 1 V2000
+ 3.2304 -0.0901 0.1838 N 0 0 0
+ 2.1554 0.4604 -0.4144 C 0 0 0
+ 4.5436 0.5476 0.0612 C 0 0 0
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+ -2.9573 2.1173 0.4561 Cl 0 0 0
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+ 11 31 1 0
+ 11 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109-16-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 41 1 V2000
+ -3.8682 0.1124 -0.5367 O 0 0 0
+ -4.7538 -0.8843 -0.3383 C 0 0 0
+ -3.0542 0.1317 -1.7389 C 0 0 0
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+ 20 41 1 0
+ 20 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+55566-30-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 26 1 V2000
+ -5.6607 0.0087 0.0257 P 0 3 0
+ -6.7516 1.4058 -0.4004 C 0 0 0
+ -4.2696 0.6110 1.0384 C 0 0 0
+ -6.6047 -1.2341 0.9678 C 0 0 0
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+ 7 24 1 0
+ 8 25 1 0
+ 9 26 1 0
+ 11 27 1 0
+ 14 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13684-63-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 39 1 V2000
+ 1.9411 0.2639 -0.1055 C 0 0 0
+ 0.9571 1.1010 -0.6082 C 0 0 0
+ 3.0720 0.8055 0.4884 C 0 0 0
+ -0.1523 0.5735 -1.1903 O 0 0 0
+ 1.1051 2.4776 -0.5165 C 0 0 0
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+ 4.0674 -0.0364 0.9975 N 0 0 0
+ -1.2291 0.2737 -0.4388 C 0 0 0
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+ -1.2523 0.5764 0.7378 O 0 0 0
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+ 18 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+ 22 37 1 0
+ 22 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+129286-36-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ 0.9187 -0.0180 -0.0042 C 0 0 0
+ -0.2443 -0.9194 -0.0037 C 0 0 0
+ 0.4439 1.3076 -0.0020 C 0 0 0
+ 2.3137 -0.2496 -0.0013 C 0 0 0
+ -1.3769 -0.0960 -0.0013 C 0 0 0
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+ -2.0728 2.1734 0.0027 C 0 0 0
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+ -3.3905 1.7240 0.0042 C 0 0 0
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+ -5.0191 -0.0029 0.0032 F 0 0 0
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+ 14 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+28920-43-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ -0.4149 -0.4202 -0.8014 C 0 0 0
+ -1.7324 -1.0627 -0.4426 C 0 0 0
+ -0.5470 1.0367 -0.4310 C 0 0 0
+ 0.7046 -1.0569 0.0245 C 0 0 0
+ -2.5526 -0.0699 0.0869 C 0 0 0
+ -2.1911 -2.3580 -0.5533 C 0 0 0
+ -1.8229 1.2221 0.0939 C 0 0 0
+ 0.3261 2.0996 -0.5288 C 0 0 0
+ 1.9723 -0.4387 -0.3207 O 0 0 0
+ -3.8432 -0.3993 0.5043 C 0 0 0
+ -3.4718 -2.6773 -0.1374 C 0 0 0
+ -2.2095 2.4943 0.5196 C 0 0 0
+ -0.0636 3.3574 -0.1043 C 0 0 0
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+ -4.2940 -1.6981 0.3899 C 0 0 0
+ -1.3300 3.5518 0.4175 C 0 0 0
+ 3.0639 -1.7209 1.1170 O 0 0 0
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+ 0.4243 0.1201 0.0000 H 0 0 0
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+ -5.2756 -1.8789 0.0000 H 0 0 0
+ -1.6838 4.4851 0.0000 H 0 0 0
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+ 15 28 1 0
+ 16 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+842-19-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ -3.1844 0.9175 0.2068 C 0 0 0
+ -4.0130 -0.1640 0.5980 C 0 0 0
+ -1.8948 0.6542 -0.2868 C 0 0 0
+ -3.6647 2.2321 0.3249 C 0 0 0
+ -3.5288 -1.4783 0.4846 C 0 0 0
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+ -1.4599 -0.6317 -0.3824 C 0 0 0
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+ -2.2747 -1.6951 0.0023 C 0 0 0
+ -5.7405 1.3812 1.1896 C 0 0 0
+ -1.2326 2.3054 -2.1087 O 0 0 0
+ -0.8308 2.8881 0.3152 O 0 0 0
+ 0.5681 1.4317 -0.8819 O 0 0 0
+ -5.3845 3.7227 0.9278 O 0 0 0
+ -1.6719 -3.3449 -0.1375 S 0 0 0
+ -2.0413 -3.7820 -1.4381 O 0 0 0
+ -0.3469 -3.3165 0.3753 O 0 0 0
+ -2.4715 -4.2050 0.8306 O 0 0 0
+ 10.9288 0.2209 -0.1175 Na 0 3 0
+ 19.5525 0.3780 0.6620 Na 0 3 0
+ -3.0184 3.0051 0.0000 H 0 0 0
+ -4.1737 -2.2525 0.0000 H 0 0 0
+ -5.9681 -0.6594 0.0000 H 0 0 0
+ -0.4658 -0.7960 0.0000 H 0 0 0
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+ -3.1575 -4.9429 0.0000 H 0 0 0
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+ 3 7 2 0
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+ 4 22 1 0
+ 5 23 1 0
+ 6 24 1 0
+ 7 25 1 0
+ 11 26 1 0
+ 15 27 1 0
+ 14 28 1 0
+ 19 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+114656-95-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ 0.6112 -0.3733 -0.0011 C 0 0 0
+ -0.7668 -0.1151 -0.0009 C 0 0 0
+ 1.4858 0.7360 -0.0007 C 0 0 0
+ 1.3616 -1.5186 0.0037 N 0 0 0
+ -1.2126 1.2154 -0.0002 C 0 0 0
+ -1.7476 -1.2147 -0.0008 C 0 0 0
+ 2.8504 0.1847 -0.0011 C 0 0 0
+ 0.9572 2.0216 0.0000 C 0 0 0
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+ -0.3454 2.2191 -0.0002 N 0 0 0
+ -2.6717 1.4873 0.0001 C 0 0 0
+ -3.1980 -0.9045 -0.0001 C 0 0 0
+ -1.3703 -2.3693 -0.0018 O 0 0 0
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+ -4.6485 0.5760 0.0000 H 0 0 0
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+ 5.9538 -2.0285 0.0000 H 0 0 0
+ -4.9540 -0.3634 0.0000 H 0 0 0
+ -6.3403 -0.8675 0.0000 H 0 0 0
+ -5.8362 -2.2538 0.0000 H 0 0 0
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+ 15 27 1 0
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+ 17 29 1 0
+ 20 30 1 0
+ 21 31 1 0
+ 22 32 1 0
+ 22 33 1 0
+ 22 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2835-98-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 1.6185 -1.6960 0.0010 O 0 0 0
+ 0.6651 -0.7260 0.0020 C 0 0 0
+ 1.0354 0.6171 0.0000 C 0 0 0
+ -0.6763 -1.0710 -0.0006 C 0 0 0
+ 2.3893 0.9717 -0.0031 N 0 0 0
+ 0.0585 1.6021 0.0006 C 0 0 0
+ -1.6446 -0.0837 0.0000 C 0 0 0
+ -1.2780 1.2494 0.0033 C 0 0 0
+ -3.1034 -0.4619 -0.0029 C 0 0 0
+ 2.3467 -2.4368 0.0000 H 0 0 0
+ -0.9551 -2.0717 0.0000 H 0 0 0
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+ -2.0087 1.9877 0.0000 H 0 0 0
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+ 4 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+42509-80-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 35 1 V2000
+ 1.8239 -0.0838 -0.3092 P 0 0 0
+ 0.7453 -1.0373 -1.0300 O 0 0 0
+ 1.6541 -0.1930 1.2881 O 0 0 0
+ 3.3097 -0.5451 -0.7237 O 0 0 0
+ 1.5492 1.6801 -0.8439 S 0 0 0
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+ 1.7079 -1.5831 1.6151 C 0 0 0
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+ -1.6269 -1.1206 -1.0184 N 0 0 0
+ -0.7213 0.4200 0.1812 N 0 0 0
+ 1.5517 -1.7577 3.1270 C 0 0 0
+ 5.6452 0.0543 -0.5598 C 0 0 0
+ -2.6360 -0.3723 -0.3907 N 0 0 0
+ -2.0133 0.5688 0.3401 C 0 0 0
+ -4.0817 -0.5784 -0.5070 C 0 0 0
+ -2.7866 1.7697 1.3268 Cl 0 0 0
+ -4.5021 -0.4296 -1.9705 C 0 0 0
+ -4.4380 -1.9824 -0.0143 C 0 0 0
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+ 18 33 1 0
+ 18 34 1 0
+ 18 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+141511-28-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 46 1 V2000
+ 0.7666 -0.3557 -0.0299 C 0 0 0
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+ -2.8956 -1.0962 0.1921 C 0 0 0
+ -0.9169 -2.6259 0.4339 C 0 0 0
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+ -3.4275 0.1686 0.0071 C 0 0 0
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+ -5.6281 -0.6062 0.1926 O 0 0 0
+ -5.3730 1.4611 -0.1412 O 0 5 0
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+ 21 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105149-00-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 55 58 1 V2000
+ 3.2359 0.0619 -0.1624 C 0 0 1
+ 1.8081 -0.4256 -0.3836 C 0 0 2
+ 3.1938 1.5868 -0.4330 C 0 0 0
+ 3.6492 -0.1952 1.2056 O 0 0 0
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+ -0.1115 -1.8889 0.0977 C 0 0 0
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+ -0.9998 -0.6615 0.2635 C 0 0 2
+ -1.3424 1.7328 -0.3277 C 0 0 0
+ -2.4169 -0.9590 -0.2276 C 0 0 2
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+ 25 55 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+52-24-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ 0.0449 0.0574 0.0127 P 0 0 0
+ 0.9059 -1.3437 -0.3454 N 0 0 0
+ 1.0835 1.3809 -0.0319 N 0 0 0
+ -1.1809 0.2677 -1.1212 N 0 0 0
+ -0.7012 -0.0898 1.7140 S 0 0 0
+ 0.0898 -2.4719 0.1227 C 0 0 0
+ 0.1253 -2.0728 -1.3539 C 0 0 0
+ 2.3067 0.9817 0.6768 C 0 0 0
+ 2.2365 0.9853 -0.8516 C 0 0 0
+ -2.3926 0.6254 -0.3716 C 0 0 0
+ -1.5526 1.6884 -1.0825 C 0 0 0
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+ 9 18 1 0
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+ 11 22 1 0
+ 11 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+218-02-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ 0.4527 0.5646 0.0022 C 0 0 0
+ -0.3714 -0.5777 0.0010 C 0 0 0
+ 1.9047 0.3782 0.0015 C 0 0 0
+ -0.1171 1.8499 -0.0017 C 0 0 0
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+ -2.3395 0.9300 0.0027 C 0 0 0
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+ -4.0574 -1.1945 -0.0009 C 0 0 0
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+ 0.5141 2.6912 0.0000 H 0 0 0
+ -0.4295 -2.7048 0.0000 H 0 0 0
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+ -1.8496 3.0069 0.0000 H 0 0 0
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+ 16 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112022-13-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 43 1 V2000
+ -1.0873 0.6628 0.2234 C 0 0 0
+ -2.1215 1.5780 0.0516 C 0 0 0
+ 0.2479 1.0606 0.1100 C 0 0 0
+ -1.4043 -0.6734 0.4861 N 0 0 0
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+ 22 40 1 0
+ 22 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111990-49-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.5220 0.1375 0.5526 C 0 0 0
+ -0.9095 0.2695 1.0047 C 0 0 0
+ 1.2583 1.2675 0.2507 C 0 0 0
+ 1.1005 -1.1136 0.4453 C 0 0 0
+ -1.8344 0.2348 -0.2137 C 0 0 0
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+ -4.2125 0.3340 -0.9731 C 0 0 0
+ -4.0155 -0.8025 -0.1295 O 0 0 0
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+ -0.3616 1.1198 0.0000 H 0 0 0
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+ 8 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+ 12 24 1 0
+ 12 25 1 0
+ 12 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+63019-39-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 34 1 V2000
+ 0.1113 0.4020 0.0020 C 0 0 0
+ -0.8255 -0.6485 0.0007 C 0 0 0
+ 1.5370 0.0676 0.0012 C 0 0 0
+ -0.3233 1.7390 -0.0018 C 0 0 0
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+ -2.6300 1.0492 0.0026 C 0 0 0
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+ -4.5526 -0.9508 -0.0013 C 0 0 0
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+ 11 24 1 0
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+ 13 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4261-14-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 1.0198 -0.0965 0.5538 C 0 0 0
+ 0.0314 0.8142 0.8297 N 0 0 0
+ 2.0085 0.6075 -0.1538 C 0 0 0
+ 1.1992 -1.3903 0.7999 N 0 0 0
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+ 3.1540 -0.0937 -0.5682 C 0 0 0
+ 2.2892 -2.0057 0.3931 C 0 0 0
+ -2.2837 0.1306 0.5806 C 0 0 0
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+ 4.1611 0.5465 -1.2690 N 0 0 0
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+ -3.1014 1.0824 0.0013 C 0 0 0
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+ 9 21 1 0
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+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+554-10-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ -1.7680 0.0902 -0.1551 C 0 0 0
+ -3.1094 0.7303 0.2080 C 0 0 0
+ -0.6304 0.9023 0.4673 C 0 0 0
+ -1.7276 -1.2476 0.3457 O 0 0 0
+ -4.1719 -0.0282 -0.3732 O 0 0 0
+ 1.2651 -0.0022 -0.0458 I 0 0 0
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+ -2.5056 1.5873 0.0000 H 0 0 0
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+ -1.3740 1.6412 0.0000 H 0 0 0
+ -1.6960 -2.2954 0.0000 H 0 0 0
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+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+193-40-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 41 1 V2000
+ 0.3874 0.0000 -0.0006 C 0 0 0
+ -0.9969 -0.0001 -0.0014 C 0 0 0
+ 1.2024 1.1949 0.0014 C 0 0 0
+ 1.2025 -1.1946 0.0044 C 0 0 0
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+ 17 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+ 21 33 1 0
+ 22 34 1 0
+ 23 35 1 0
+ 24 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3198-41-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ -1.0419 0.3534 -0.0065 C 0 0 0
+ -0.9164 -1.0571 0.0226 C 0 0 0
+ 0.0522 1.1124 -0.0239 N 0 0 0
+ -2.3330 0.9258 -0.0224 C 0 0 0
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+ 15 28 1 0
+ 15 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6756-41-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ -0.1234 0.0897 -0.3512 N 0 0 0
+ -1.0470 0.6311 0.3684 N 0 0 0
+ 1.1671 0.4928 -0.2160 C 0 0 0
+ -2.3450 0.2256 0.2325 C 0 0 0
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+ -5.3793 1.1220 0.0000 H 0 0 0
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+ -7.3855 -1.3493 0.0000 H 0 0 0
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+ 20 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+114231-14-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 53 56 1 V2000
+ 0.6280 -0.9515 0.1567 N 0 0 0
+ -0.4591 -1.7772 0.2452 C 0 0 0
+ 1.8951 -1.4594 0.0675 C 0 0 0
+ 0.4404 0.4351 0.1517 C 0 0 0
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+ -4.3557 -0.1081 0.5174 C 0 0 0
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+ 31 52 1 0
+ 31 53 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+115550-35-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 48 1 V2000
+ 0.8335 -0.4481 -0.0893 C 0 0 0
+ -0.4921 -0.8785 -0.1104 C 0 0 0
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+ -3.4783 0.1341 1.1625 C 0 0 0
+ -2.2442 2.3092 0.1282 F 0 0 0
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+ -4.9854 -0.0287 -1.2044 C 0 0 0
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+ 26 45 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4196-86-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 69 72 1 V2000
+ 1.5064 -0.2867 0.0000 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+553-30-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
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+ 19 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+25003-82-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ -0.3638 -0.0741 -0.0022 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+569-57-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 50 1 V2000
+ 0.7182 0.1534 0.1718 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+612-12-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.5558 0.4508 0.4078 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+522-40-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 50 51 1 V2000
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+ 27 50 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+86831-65-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ 0.7533 -0.0282 -0.3684 N 0 0 0
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+ 4 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+83287-02-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ -0.8320 0.9221 -0.0153 C 0 0 0
+ -0.8923 -0.4878 -0.0891 C 0 0 0
+ 0.3995 1.6062 0.0373 C 0 0 0
+ -2.0336 1.6700 0.0006 C 0 0 0
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+ 0.3507 -1.2696 -0.1127 C 0 0 0
+ 1.6647 0.8469 0.0149 C 0 0 0
+ 0.4131 2.9295 0.1063 N 0 0 0
+ -3.2719 1.0048 -0.0578 C 0 0 0
+ -1.9412 3.0700 0.0747 C 0 0 0
+ -3.3161 -0.3576 -0.1163 C 0 0 0
+ -2.2055 -2.4695 -0.2104 O 0 0 0
+ 1.6422 -0.5586 -0.0586 C 0 0 0
+ 0.3159 -2.4851 -0.1755 O 0 0 0
+ 2.8877 1.5154 0.0662 C 0 0 0
+ -0.6930 3.6501 0.1282 C 0 0 0
+ -4.5198 -0.9868 -0.1662 O 0 0 0
+ -2.4166 -2.9431 1.1212 C 0 0 0
+ 2.8412 -1.2703 -0.0799 C 0 0 0
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+ -0.6186 4.6932 0.0000 H 0 0 0
+ -3.3717 -2.5174 0.0000 H 0 0 0
+ -2.8423 -3.8982 0.0000 H 0 0 0
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+ -4.7744 0.7651 0.0000 H 0 0 0
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+ -6.2668 -0.7001 0.0000 H 0 0 0
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+ 20 33 1 0
+ 21 34 1 0
+ 21 35 1 0
+ 21 36 1 0
+ 24 37 1 0
+ 24 38 1 0
+ 24 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-20-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -1.3875 -0.3668 -0.0013 C 0 0 0
+ -2.8632 -0.3668 -0.0011 C 0 0 0
+ -0.6886 0.8436 -0.0001 C 0 0 0
+ -0.6889 -1.5770 0.0032 C 0 0 0
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+ -3.7312 1.1366 0.0005 Cl 0 0 0
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+ 0.6889 -1.5770 0.0035 C 0 0 0
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+ 2.8633 -0.3668 -0.0008 C 0 0 0
+ 3.4696 -1.4171 -0.0015 O 0 0 0
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+ -1.2126 1.7513 0.0000 H 0 0 0
+ -1.2130 -2.4847 0.0000 H 0 0 0
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+ 9 10 1 0
+ 10 11 2 0
+ 10 12 1 0
+ 8 9 2 0
+ 3 13 1 0
+ 4 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+153-78-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 0.3322 -0.4520 -0.0010 C 0 0 0
+ -1.1510 -0.4137 -0.0007 C 0 0 0
+ 0.8294 0.8495 0.0000 C 0 0 0
+ 1.2223 -1.5283 0.0030 C 0 0 0
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+ -2.9285 1.2034 0.0008 C 0 0 0
+ -3.4421 -1.1387 -0.0008 C 0 0 0
+ 3.0709 0.0009 -0.0013 C 0 0 0
+ -3.8599 0.1802 -0.0003 C 0 0 0
+ 4.4479 0.2287 -0.0014 N 0 0 0
+ 0.8579 -2.5062 0.0000 H 0 0 0
+ -1.7853 -2.4374 0.0000 H 0 0 0
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+ -1.0360 2.5765 0.0000 H 0 0 0
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+ -3.2460 2.1976 0.0000 H 0 0 0
+ -4.1478 -1.9075 0.0000 H 0 0 0
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+ 9 20 1 0
+ 10 21 1 0
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+ 13 23 1 0
+ 14 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5401-94-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -1.1815 0.6190 -0.0028 C 0 0 0
+ -1.6050 -0.7239 -0.0017 C 0 0 0
+ 0.1866 0.9136 -0.0021 C 0 0 0
+ -2.3938 1.4313 0.0012 C 0 0 0
+ -0.6536 -1.7412 0.0001 C 0 0 0
+ -2.9753 -0.7055 -0.0022 N 0 0 0
+ 1.0959 -0.1039 -0.0003 C 0 0 0
+ -3.4146 0.6224 0.0044 N 0 0 0
+ 0.6760 -1.4286 0.0008 C 0 0 0
+ 2.5432 0.2063 0.0004 N 0 3 0
+ 3.3598 -0.6974 0.0020 O 0 0 0
+ 2.9176 1.3654 -0.0006 O 0 5 0
+ 0.5092 1.9047 0.0000 H 0 0 0
+ -2.4354 2.4727 0.0000 H 0 0 0
+ -0.9556 -2.7387 0.0000 H 0 0 0
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+ 6 8 1 0
+ 7 9 1 0
+ 3 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111955-14-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ 1.4870 -0.3210 0.3005 C 0 0 2
+ 0.4259 -0.7450 -0.6163 N 0 0 0
+ 1.9951 0.9660 -0.1135 O 0 0 0
+ 2.6912 -1.2802 0.1733 C 0 0 1
+ -0.9053 -0.4306 -0.3364 C 0 0 0
+ 0.7215 -1.4088 -1.6821 N 0 0 0
+ 3.3168 1.0562 0.4616 C 0 0 1
+ 3.9226 -0.3534 0.2817 C 0 0 1
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+ -1.6859 -1.3062 0.4083 C 0 0 0
+ -1.4512 0.7616 -0.7973 C 0 0 0
+ -0.1477 -1.6811 -2.4907 O 0 0 0
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+ 4.6781 -0.6991 1.4444 O 0 0 0
+ -3.0024 -0.9920 0.6832 C 0 0 0
+ -2.7680 1.0692 -0.5187 C 0 0 0
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+ -3.5438 0.1924 0.2182 C 0 0 0
+ -4.9553 0.5255 0.5144 N 0 3 0
+ -5.4336 1.5683 0.1056 O 0 0 0
+ -5.6383 -0.2433 1.1670 O 0 5 0
+ 0.7899 0.3732 0.0000 H 0 0 0
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+ 16 33 1 0
+ 17 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78865-83-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 48 1 V2000
+ -4.1601 3.7544 0.4821 N 0 0 0
+ -5.0904 4.1639 -0.3761 C 0 0 0
+ -3.4135 4.8454 0.8586 C 0 0 0
+ -3.9684 2.3794 0.9499 C 0 0 0
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+ -3.9061 5.9090 0.2180 C 0 0 0
+ -2.8184 1.5185 -0.1578 S 0 0 0
+ -5.7875 6.3127 -1.4237 C 0 0 0
+ -2.7712 -0.1096 0.6406 C 0 0 0
+ -1.8360 -1.0342 -0.1414 C 0 0 0
+ -1.7962 -2.4074 0.5320 C 0 0 0
+ -0.8610 -3.3319 -0.2500 C 0 0 0
+ -0.8212 -4.7052 0.4234 C 0 0 0
+ 0.1141 -5.6297 -0.3585 C 0 0 0
+ 0.1539 -7.0030 0.3149 C 0 0 0
+ 1.0891 -7.9275 -0.4671 C 0 0 0
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+ 2.0641 -10.2253 -0.5757 C 0 0 0
+ 14.8594 4.4869 -0.0154 Cl 0 0 0
+ -5.9437 3.6669 0.0000 H 0 0 0
+ -2.4294 4.7633 0.0000 H 0 0 0
+ -4.9485 2.4994 0.0000 H 0 0 0
+ -4.3367 1.4632 0.0000 H 0 0 0
+ -3.5464 6.8286 0.0000 H 0 0 0
+ -5.0863 7.0080 0.0000 H 0 0 0
+ -6.4828 7.0139 0.0000 H 0 0 0
+ -6.4887 5.6174 0.0000 H 0 0 0
+ -3.7302 0.1257 0.0000 H 0 0 0
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+ 18 48 1 0
+ 19 49 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64920-32-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ 1.3842 -0.0519 -0.1890 C 0 0 0
+ 0.0208 -0.3500 -0.1082 C 0 0 0
+ 1.7973 1.2733 -0.2243 C 0 0 0
+ 2.4107 -1.1517 -0.2444 C 0 0 2
+ -0.9155 0.7095 -0.0646 C 0 0 0
+ -0.4303 -1.6909 -0.0704 C 0 0 0
+ 0.8576 2.3116 -0.1792 C 0 0 0
+ 3.2432 1.5710 -0.3095 C 0 0 0
+ 3.6749 -0.7187 0.4958 C 0 0 1
+ 2.7309 -1.4360 -1.6078 O 0 0 0
+ -2.3419 0.3829 0.0180 C 0 0 0
+ -0.4748 2.0354 -0.1006 C 0 0 0
+ -1.7425 -1.9898 0.0055 C 0 0 0
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+ -2.7279 -0.9761 0.0514 C 0 0 0
+ -3.3176 1.3811 0.0634 C 0 0 0
+ -4.0903 -1.2978 0.1294 C 0 0 0
+ -4.6365 1.0350 0.1392 C 0 0 0
+ -5.0201 -0.3006 0.1723 C 0 0 0
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+ 4.4191 -1.4550 0.0000 H 0 0 0
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+ -1.1707 2.8175 0.0000 H 0 0 0
+ -2.0396 -2.9936 0.0000 H 0 0 0
+ 5.1455 0.8662 0.0000 H 0 0 0
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+ -3.0383 2.3900 0.0000 H 0 0 0
+ -4.3939 -2.2997 0.0000 H 0 0 0
+ -5.3682 1.7837 0.0000 H 0 0 0
+ -6.0381 -0.5447 0.0000 H 0 0 0
+ 1 2 1 0
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+ 19 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+611-32-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.3393 0.9393 -0.0026 C 0 0 0
+ -0.0066 -0.4383 -0.0015 C 0 0 0
+ 0.6846 1.9005 -0.0015 C 0 0 0
+ -1.6958 1.3136 0.0009 C 0 0 0
+ 1.3483 -0.8141 0.0004 C 0 0 0
+ -0.9773 -1.3569 -0.0017 N 0 0 0
+ 1.9851 1.4980 0.0007 C 0 0 0
+ -2.6375 0.3239 0.0054 C 0 0 0
+ 2.3147 0.1439 0.0010 C 0 0 0
+ 1.7288 -2.2722 0.0021 C 0 0 0
+ -2.2422 -1.0117 -0.0029 C 0 0 0
+ 0.4496 2.9187 0.0000 H 0 0 0
+ -1.9750 2.3205 0.0000 H 0 0 0
+ 2.7463 2.2139 0.0000 H 0 0 0
+ -3.6534 0.5686 0.0000 H 0 0 0
+ 3.3202 -0.1404 0.0000 H 0 0 0
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+ -2.9732 -1.7584 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 5 1 0
+ 2 6 2 0
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+ 7 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+ 10 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+81-54-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.7010 0.5453 0.0883 C 0 0 0
+ -0.5453 -0.8591 0.0748 C 0 0 0
+ 0.4862 1.4102 0.2181 C 0 0 0
+ -1.9731 1.1004 -0.0269 C 0 0 0
+ 0.7999 -1.4441 0.1903 C 0 0 0
+ -1.6691 -1.6803 -0.0490 C 0 0 0
+ 1.8303 0.8233 0.0252 C 0 0 0
+ 0.3619 2.5909 0.4800 O 0 0 0
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+ -2.1318 2.4474 -0.0143 O 0 0 0
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+ -1.5268 -3.0287 -0.0625 O 0 0 0
+ 2.9428 1.6415 -0.1432 C 0 0 0
+ -4.3300 0.8008 -0.2677 O 0 0 0
+ 3.2471 -1.1282 -0.1700 C 0 0 0
+ 4.1922 1.0748 -0.3226 C 0 0 0
+ 4.3432 -0.3002 -0.3362 C 0 0 0
+ -2.2532 3.4777 0.0000 H 0 0 0
+ -3.7733 -1.7232 0.0000 H 0 0 0
+ -1.4179 -4.0604 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 10 20 1 0
+ 13 21 1 0
+ 14 22 1 0
+ 15 23 1 0
+ 16 24 1 0
+ 17 25 1 0
+ 18 26 1 0
+ 19 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+127-69-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -1.4900 -0.4848 0.0533 C 0 0 0
+ -0.3301 -1.7955 0.2562 S 0 0 0
+ -2.3461 -0.4832 -1.0324 C 0 0 0
+ -1.5460 0.5372 0.9836 C 0 0 0
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+ -0.0065 -1.8140 1.6397 O 0 0 0
+ -0.8536 -2.8918 -0.4808 O 0 0 0
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+ -3.3116 1.5736 -0.2652 C 0 0 0
+ 2.8859 0.2894 -0.6845 C 0 0 0
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+ -4.2308 2.6128 -0.4263 N 0 0 0
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+ 16 27 1 0
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+ 18 30 1 0
+ 18 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+134-50-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -1.1646 0.8922 0.0028 C 0 0 0
+ -1.2063 -0.5271 0.0016 C 0 0 0
+ 0.0000 1.5390 0.0023 N 0 0 0
+ -2.3787 1.6083 -0.0013 C 0 0 0
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+ -3.5970 -0.4577 0.0020 C 0 0 0
+ 2.3788 1.6085 0.0007 C 0 0 0
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+ -2.3705 2.6544 0.0000 H 0 0 0
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+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+42397-65-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ 0.6524 -0.8637 -0.0212 C 0 0 0
+ -0.6524 -0.8637 -0.0211 C 0 0 0
+ 1.3952 0.4104 0.0077 C 0 0 0
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+ 15 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-39-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.8800 0.0024 -0.5886 C 0 0 0
+ 1.5088 -1.1958 -0.3069 C 0 0 0
+ 1.5115 1.1985 -0.3020 C 0 0 0
+ -0.4911 0.0050 -1.2138 C 0 0 0
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+ 5 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17564-64-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ -0.5342 -2.2518 -0.4329 O 0 0 0
+ -0.1313 -1.1093 -0.3477 C 0 0 0
+ 1.2607 -0.7047 -0.0583 C 0 0 0
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+ 10 18 1 0
+ 13 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6358-85-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 70 73 1 V2000
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+ 44 70 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7390-81-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 55 55 1 V2000
+ -8.6673 0.4148 -0.2926 C 0 0 0
+ -9.9189 -0.4583 -0.1829 C 0 0 0
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+ 19 55 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+21829-25-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 44 1 V2000
+ 0.0319 -0.3349 -0.3279 C 0 0 0
+ -0.0524 0.7474 0.7174 C 0 0 0
+ 1.3283 -1.0787 -0.1751 C 0 0 0
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+ -0.9949 -2.4879 0.3654 C 0 0 0
+ -2.4142 -0.8509 -0.6208 C 0 0 0
+ -0.2465 3.0633 1.2930 C 0 0 0
+ -0.2110 2.4244 -1.1023 N 0 3 0
+ -0.0961 1.4095 3.0179 C 0 0 0
+ 0.2281 -2.9252 0.7960 N 0 0 0
+ 2.6960 -3.0122 0.5105 C 0 0 0
+ 3.3054 0.1970 0.2639 O 0 0 0
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+ -2.1973 -3.3858 0.5032 C 0 0 0
+ -3.2865 -0.3071 0.2537 O 0 0 0
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+ 25 42 1 0
+ 25 43 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+838-95-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ 0.6828 0.3814 -0.0013 C 0 0 0
+ -0.7754 0.5902 -0.0014 C 0 0 0
+ 1.5480 1.4794 -0.0013 C 0 0 0
+ 1.2052 -0.9157 0.0048 C 0 0 0
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+ -4.9540 1.2263 0.0037 C 0 0 0
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+ 15 29 1 0
+ 15 30 1 0
+ 16 31 1 0
+ 16 32 1 0
+ 16 33 1 0
+ 17 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+215-62-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.2452 0.7529 -0.0039 C 0 0 0
+ -0.2922 -0.6620 -0.0031 C 0 0 0
+ 1.0530 1.4504 -0.0020 C 0 0 0
+ -1.4282 1.4797 -0.0005 C 0 0 0
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+ -1.4503 -1.3013 -0.0034 N 0 0 0
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+ 1.1055 2.8451 -0.0033 C 0 0 0
+ -2.6393 0.7705 0.0036 C 0 0 0
+ 2.2032 -0.7627 0.0004 C 0 0 0
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+ 16 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 21 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+957-52-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ 0.1642 0.2016 0.2251 C 0 0 0
+ 0.7271 -0.9625 0.2094 C 0 0 0
+ 1.1482 1.2655 0.0309 C 0 0 0
+ -1.2581 0.4682 0.4032 C 0 0 0
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+ -1.6614 1.8846 0.3834 C 0 0 0
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+ -1.4605 -1.9171 0.5653 C 0 0 0
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+ -0.7255 2.8002 0.2079 C 0 0 0
+ -3.5362 -0.3685 0.7548 C 0 0 0
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+ -4.3550 -0.3786 -0.8516 Cl 0 0 0
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+ -2.7119 2.1635 0.0000 H 0 0 0
+ 3.0735 -2.7836 0.0000 H 0 0 0
+ -2.1247 -2.7774 0.0000 H 0 0 0
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+ -1.0288 3.8439 0.0000 H 0 0 0
+ -2.9173 0.5249 0.0000 H 0 0 0
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+ 11 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+501-92-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -2.0948 -0.3934 -0.7444 C 0 0 0
+ -2.8942 -0.2538 0.5255 C 0 0 0
+ -0.6296 -0.2206 -0.4372 C 0 0 0
+ -3.8012 0.6858 0.6285 C 0 0 0
+ 0.1400 -1.3199 -0.1048 C 0 0 0
+ -0.0560 1.0364 -0.4938 C 0 0 0
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+ 3.3816 0.2521 0.4029 O 0 0 0
+ -2.6658 -1.2286 0.0000 H 0 0 0
+ -1.5710 -1.2589 0.0000 H 0 0 0
+ -3.3685 -1.1474 0.0000 H 0 0 0
+ -3.5221 1.6583 0.0000 H 0 0 0
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+ -0.2747 -2.2427 0.0000 H 0 0 0
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+ 2 13 1 0
+ 4 14 1 0
+ 4 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 7 18 1 0
+ 8 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+541-73-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -0.0002 -0.6103 0.0004 C 0 0 0
+ -1.1978 0.0815 0.0003 C 0 0 0
+ 1.1979 0.0817 0.0002 C 0 0 0
+ -1.1971 1.4654 0.0000 C 0 0 0
+ -2.7015 -0.7859 -0.0001 Cl 0 0 0
+ 1.1973 1.4650 -0.0001 C 0 0 0
+ 2.7015 -0.7859 -0.0002 Cl 0 0 0
+ -0.0001 2.1560 -0.0002 C 0 0 0
+ -0.0002 -1.6479 0.0000 H 0 0 0
+ -2.0955 1.9846 0.0000 H 0 0 0
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+ 0.0000 3.1936 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 2 4 1 0
+ 2 5 1 0
+ 3 6 2 0
+ 3 7 1 0
+ 4 8 2 0
+ 6 8 1 0
+ 1 9 1 0
+ 4 10 1 0
+ 6 11 1 0
+ 8 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95860-07-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 1.3722 -0.1573 -0.0031 C 0 0 0
+ 0.0699 -0.6413 -0.0027 C 0 0 0
+ 1.6005 1.2127 -0.0008 C 0 0 0
+ 2.4494 -1.0464 0.0001 N 0 0 0
+ -0.9927 0.2404 -0.0001 C 0 0 0
+ 0.5330 2.0892 0.0018 C 0 0 0
+ 3.0114 1.7424 -0.0017 C 0 0 0
+ 2.2148 -2.4428 0.0037 O 0 0 0
+ -0.7618 1.6041 0.0022 C 0 0 0
+ -2.3803 -0.2743 -0.0002 N 0 3 0
+ -3.3182 0.5029 0.0021 O 0 0 0
+ -2.5845 -1.4751 -0.0026 O 0 5 0
+ -0.1043 -1.6661 0.0000 H 0 0 0
+ 3.4233 -0.6830 0.0000 H 0 0 0
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+ 7 16 1 0
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+ 7 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+92072-09-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ 0.8184 0.1121 -0.0044 C 0 0 0
+ -0.2831 -0.7718 -0.0001 C 0 0 0
+ 0.6206 1.5107 -0.0155 C 0 0 0
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+ -1.7972 1.1482 -0.0178 C 0 0 0
+ -2.7220 -1.1096 -0.0021 C 0 0 0
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+ -0.9246 3.4271 -0.0329 C 0 0 0
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+ -3.1117 1.6692 -0.0240 C 0 0 0
+ -3.9946 -0.5873 -0.0083 C 0 0 0
+ -2.5274 -2.5770 0.0089 N 0 3 0
+ -2.2091 3.9182 -0.0388 C 0 0 0
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+ 4.9741 -1.0954 -0.8733 O 0 5 0
+ -4.2055 0.7855 -0.0191 C 0 0 0
+ -3.3033 3.0619 -0.0355 C 0 0 0
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+ -2.4093 -3.2664 1.2401 O 0 5 0
+ -0.8701 -2.8338 0.0000 H 0 0 0
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+ -4.8233 -1.2396 0.0000 H 0 0 0
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+ -5.1890 1.1663 0.0000 H 0 0 0
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+ 23 35 1 0
+ 24 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+70403-81-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ -0.5485 0.2441 -0.0088 C 0 0 0
+ -1.2284 -0.9897 -0.0254 C 0 0 0
+ 0.9241 0.2782 0.0203 C 0 0 0
+ -1.2850 1.4274 -0.0261 C 0 0 0
+ -0.5332 -2.2173 -0.0149 C 0 0 0
+ -2.6468 -1.0082 -0.0539 C 0 0 0
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+ -2.6869 1.3907 -0.0591 C 0 0 0
+ -0.6422 2.6214 -0.0104 O 0 0 0
+ 0.9431 -2.2147 0.0147 C 0 0 0
+ -1.2058 -3.3579 -0.0319 N 0 0 0
+ -3.3599 0.2027 -0.0643 C 0 0 0
+ -3.2915 -2.2546 -0.0702 C 0 0 0
+ 3.0509 -0.8902 0.0586 C 0 0 0
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+ -3.4991 2.9886 1.2822 C 0 0 0
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+ -1.7777 2.9591 0.0000 H 0 0 0
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+ -3.7628 4.0001 0.0000 H 0 0 0
+ -4.5106 2.7249 0.0000 H 0 0 0
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+ 22 34 1 0
+ 22 35 1 0
+ 22 36 1 0
+ 24 37 1 0
+ 24 38 1 0
+ 24 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88-05-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -1.0671 -0.0001 0.0014 C 0 0 0
+ -0.3711 -1.2020 0.0007 C 0 0 0
+ -0.3708 1.2022 0.0010 C 0 0 0
+ -2.4638 0.0000 -0.0035 N 0 0 0
+ 1.0101 -1.1985 -0.0002 C 0 0 0
+ -1.1221 -2.5086 0.0015 C 0 0 0
+ 1.0100 1.1985 0.0001 C 0 0 0
+ -1.1217 2.5088 0.0012 C 0 0 0
+ 1.6999 -0.0002 -0.0005 C 0 0 0
+ 3.2069 -0.0003 -0.0011 C 0 0 0
+ -2.9847 0.9023 0.0000 H 0 0 0
+ -2.9848 -0.9022 0.0000 H 0 0 0
+ 1.5327 -2.0998 0.0000 H 0 0 0
+ -2.0254 -1.9894 0.0000 H 0 0 0
+ -1.6413 -3.4119 0.0000 H 0 0 0
+ -0.2188 -3.0278 0.0000 H 0 0 0
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+ -0.2184 3.0279 0.0000 H 0 0 0
+ -1.6408 3.4121 0.0000 H 0 0 0
+ -2.0250 1.9897 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 3 7 2 0
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+ 6 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+779-02-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -1.2042 0.9295 -0.0028 C 0 0 0
+ -1.2042 -0.5372 -0.0018 C 0 0 0
+ -0.0001 1.6308 -0.0026 C 0 0 0
+ -2.4424 1.6076 0.0020 C 0 0 0
+ -0.0002 -1.2385 -0.0003 C 0 0 0
+ -2.4423 -1.2154 -0.0021 C 0 0 0
+ 1.2045 0.9295 -0.0015 C 0 0 0
+ -3.5969 0.8938 0.0074 C 0 0 0
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+ -0.0003 -2.7455 0.0012 C 0 0 0
+ -3.5969 -0.5016 -0.0032 C 0 0 0
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+ 3.5971 0.8934 0.0007 C 0 0 0
+ 3.5970 -0.5015 0.0018 C 0 0 0
+ -0.0002 2.6770 0.0000 H 0 0 0
+ -2.4700 2.6534 0.0000 H 0 0 0
+ -2.4698 -2.2612 0.0000 H 0 0 0
+ -4.5107 1.4032 0.0000 H 0 0 0
+ -1.0465 -2.7454 0.0000 H 0 0 0
+ -0.0004 -3.7917 0.0000 H 0 0 0
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+ -4.5107 -1.0110 0.0000 H 0 0 0
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+ 4.5107 -1.0110 0.0000 H 0 0 0
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+ 10 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+298-00-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ 2.1850 -0.2054 0.1056 P 0 0 0
+ 1.2542 -0.7783 1.2878 O 0 0 0
+ 3.7334 -0.3645 0.5168 O 0 0 0
+ 1.9017 -1.0300 -1.2479 O 0 0 0
+ 1.7979 1.5962 -0.1720 S 0 0 0
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+ 12 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+77784-21-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 46 1 V2000
+ -0.3091 0.9615 0.0466 C 0 0 0
+ -1.2297 -0.1050 0.0421 C 0 0 0
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+ 27 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+434-07-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 59 1 V2000
+ -0.1635 -0.1363 -0.4501 C 0 0 1
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+65089-17-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 44 1 V2000
+ -1.8750 0.5987 0.0976 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+123-28-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 93 92 1 V2000
+ 3.8619 0.2745 0.0028 C 0 0 0
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+ 35 93 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+87-25-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -0.5262 0.1155 0.1983 C 0 0 0
+ -1.4254 -0.8402 -0.3012 C 0 0 0
+ 0.8838 -0.2427 0.4286 C 0 0 0
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+ 12 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+107-92-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.4497 -0.6759 0.0000 C 0 0 0
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+ 1 7 1 0
+ 1 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+88847-89-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ -0.0797 -0.2197 0.0007 N 0 0 0
+ -1.3759 0.2137 -0.1173 C 0 0 0
+ 1.1256 0.5865 -0.2073 C 0 0 2
+ -0.1183 -1.5400 0.3536 C 0 0 0
+ -2.1844 -0.8901 0.1701 C 0 0 0
+ -1.9407 1.3869 -0.4269 N 0 0 0
+ 2.1940 -0.2595 -0.6856 O 0 0 0
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+ -1.3605 -1.9319 0.4564 N 0 0 0
+ 0.9664 -2.3230 0.5640 O 0 0 0
+ -3.5878 -0.7316 0.1240 C 0 0 0
+ -3.2474 1.5221 -0.4662 C 0 0 0
+ 3.4120 0.4447 -0.3592 C 0 0 1
+ 3.1650 1.0288 1.0494 C 0 0 1
+ -4.0868 0.4827 -0.1966 N 0 0 0
+ -4.3305 -1.6676 0.3679 O 0 0 0
+ -3.7820 2.7451 -0.7883 N 0 0 0
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+ 3.7297 2.3391 1.1274 O 0 0 0
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+ 17 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+105-11-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -1.3674 -0.3292 0.0023 C 0 0 0
+ -0.3557 -1.3940 0.0016 C 0 0 0
+ -0.9511 1.0795 0.0018 C 0 0 0
+ -2.6434 -0.6363 -0.0021 N 0 0 0
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+ -0.6567 -2.4125 0.0000 H 0 0 0
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+ 2 11 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+479-45-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ 0.4667 -0.0009 -0.2688 C 0 0 0
+ -0.2235 -1.2032 -0.1776 C 0 0 0
+ -0.2236 1.2010 -0.1798 C 0 0 0
+ 1.8524 -0.0008 -0.4439 N 0 0 0
+ -1.5927 -1.1996 0.0012 C 0 0 0
+ 0.5081 -2.4865 -0.2715 N 0 3 0
+ -1.5933 1.1974 -0.0009 C 0 0 0
+ 0.5076 2.4844 -0.2759 N 0 3 0
+ 2.6995 0.0049 0.6720 N 0 3 0
+ 2.4201 -0.0068 -1.7944 C 0 0 0
+ -2.2770 -0.0009 0.0894 C 0 0 0
+ 0.0518 -3.4006 -0.9346 O 0 0 0
+ 1.5665 -2.6284 0.3145 O 0 5 0
+ 0.0258 3.4148 -0.8970 O 0 0 0
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+ 3.9079 0.0050 0.5194 O 0 0 0
+ 2.2275 0.0099 1.7949 O 0 5 0
+ -3.7448 -0.0010 0.2811 N 0 3 0
+ -4.3488 1.0538 0.3590 O 0 0 0
+ -4.3485 -1.0558 0.3609 O 0 5 0
+ -2.0805 -2.0372 0.0000 H 0 0 0
+ -2.0812 2.0349 0.0000 H 0 0 0
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+ 7 11 2 0
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+ 10 23 1 0
+ 10 24 1 0
+ 10 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+613-47-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ -0.7723 0.6301 -0.0031 C 0 0 0
+ -0.9741 -0.7732 -0.0010 C 0 0 0
+ 0.5362 1.1391 -0.0029 C 0 0 0
+ -1.8870 1.4871 0.0006 C 0 0 0
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+ -3.1416 0.9600 0.0060 C 0 0 0
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+ -3.3400 -0.4196 -0.0025 C 0 0 0
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+ -1.7521 2.5283 0.0000 H 0 0 0
+ -0.0034 -2.6742 0.0000 H 0 0 0
+ -2.4501 -2.3165 0.0000 H 0 0 0
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+ 4 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+76150-91-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ 3.0782 -0.8159 -0.6106 C 0 0 0
+ 2.6654 -2.1081 -0.6506 O 0 0 0
+ 3.6045 -0.2974 0.5672 C 0 0 0
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+ 1.3445 -2.1088 -0.3286 C 0 0 0
+ 4.0223 1.0223 0.5945 C 0 0 0
+ 3.7354 -1.2911 1.9847 Cl 0 0 0
+ 3.3706 1.1971 -1.6991 C 0 0 0
+ 0.6715 -3.3109 -0.1630 C 0 0 0
+ 0.6711 -0.9080 -0.1599 C 0 0 0
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+ -0.6709 -0.9087 0.1672 C 0 0 0
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+ -1.3451 -2.1104 0.3271 C 0 0 0
+ -2.6661 -2.1111 0.6490 O 0 0 0
+ -3.0800 -0.8193 0.6101 C 0 0 0
+ -3.6005 -0.2984 -0.5694 C 0 0 0
+ -2.9896 -0.0698 1.6957 N 0 0 0
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+ -3.7226 -1.2887 -1.9900 Cl 0 0 0
+ -3.3807 1.1906 1.7020 C 0 0 0
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+ 13 30 1 0
+ 20 31 1 0
+ 22 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+89021-88-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 44 1 V2000
+ -1.5223 -1.5541 -0.0228 C 0 0 1
+ -2.5849 -2.5566 0.3473 C 0 0 0
+ -1.7785 -0.2912 0.6741 N 0 0 0
+ -0.1493 -2.0922 0.3851 C 0 0 0
+ -2.5525 -3.7976 -0.1775 N 0 0 0
+ -3.4691 -2.2467 1.1174 O 0 0 0
+ -2.5502 0.6518 0.0982 C 0 0 0
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+ -3.5855 -4.7722 0.1823 C 0 0 0
+ -2.8138 1.9509 0.8151 C 0 0 0
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+ -4.1458 -7.1158 -0.3556 O 0 0 0
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+ -3.9786 4.1569 0.6775 C 0 0 1
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+ -4.8623 5.0307 -0.1749 C 0 0 0
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+ -4.7474 -7.8785 0.0000 H 0 0 0
+ -3.1241 4.6188 0.0000 H 0 0 0
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+ 23 43 1 0
+ 23 44 1 0
+ 26 45 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+122-48-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ -0.1342 0.4298 -0.4245 C 0 0 0
+ 0.7030 -0.6629 -0.2981 C 0 0 0
+ 0.3651 1.7092 -0.2657 C 0 0 0
+ -1.5932 0.2263 -0.7423 C 0 0 0
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+ -3.8439 -0.1114 0.2422 C 0 0 0
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+ 7 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 12 24 1 0
+ 12 25 1 0
+ 13 26 1 0
+ 13 27 1 0
+ 13 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+117929-15-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ 0.7362 -0.0704 -0.0011 C 0 0 0
+ -0.7362 -0.0704 -0.0011 C 0 0 0
+ 1.4388 1.2254 0.0002 C 0 0 0
+ 1.3982 -1.2030 0.0031 C 0 0 0
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+ -0.6596 -2.4772 -0.0032 C 0 0 0
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+ 5.4860 -1.0476 -0.0022 O 0 0 0
+ 5.4518 1.0618 -0.0005 O 0 5 0
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+ -5.4518 1.0618 0.0013 O 0 5 0
+ 3.2509 2.1298 0.0000 H 0 0 0
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+ -3.2509 2.1298 0.0000 H 0 0 0
+ -1.1474 3.3598 0.0000 H 0 0 0
+ -3.3951 -2.0498 0.0000 H 0 0 0
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+ 12 28 1 0
+ 13 29 1 0
+ 14 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7220-81-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 41 1 V2000
+ 1.4678 0.2459 0.3152 C 0 0 0
+ 0.0942 0.3830 0.3212 C 0 0 0
+ 2.5818 1.2576 0.4944 C 0 0 1
+ 2.0637 -0.9978 0.1401 C 0 0 0
+ -0.7115 -0.7628 0.1054 C 0 0 0
+ -0.4707 1.5924 0.5604 O 0 0 0
+ 3.8118 0.3394 0.7582 C 0 0 1
+ 2.8877 1.9035 -0.8730 C 0 0 0
+ 1.2633 -2.1334 -0.0191 C 0 0 0
+ 3.4197 -0.8967 0.1409 O 0 0 0
+ -2.1039 -0.5794 0.0208 C 0 0 0
+ -0.1116 -2.0259 -0.0317 C 0 0 0
+ -1.7158 1.8718 0.0875 C 0 0 0
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+ -2.6350 0.7174 0.0212 C 0 0 0
+ -3.2139 -1.5765 -0.0751 C 0 0 0
+ -0.8805 -3.1335 -0.1761 O 0 0 0
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+ -4.0781 0.6909 -0.0582 C 0 0 0
+ -4.5169 -0.7572 -0.1248 C 0 0 0
+ 0.0119 -4.2438 -0.2899 C 0 0 0
+ -4.8099 1.6593 -0.0697 O 0 0 0
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+ -3.8477 -2.4036 0.0000 H 0 0 0
+ -2.4489 -2.2840 0.0000 H 0 0 0
+ -5.4833 -0.3676 0.0000 H 0 0 0
+ -4.9909 -1.6851 0.0000 H 0 0 0
+ -0.8003 -4.8966 0.0000 H 0 0 0
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+ 21 34 1 0
+ 22 35 1 0
+ 22 36 1 0
+ 22 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+616-23-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ -0.4390 0.4350 -0.2165 C 0 0 0
+ -1.6968 1.1200 0.3215 C 0 0 0
+ 0.7941 1.0121 0.4816 C 0 0 0
+ -0.5363 -1.3368 0.1028 Cl 0 0 0
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+ 2 5 1 0
+ 3 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+80-08-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 0.0000 -1.4625 0.0000 S 0 0 0
+ -1.4200 -0.4193 -0.0002 C 0 0 0
+ 1.4200 -0.4193 0.0002 C 0 0 0
+ -0.0002 -2.1146 1.2626 O 0 0 0
+ 0.0002 -2.1146 -1.2625 O 0 0 0
+ -1.9757 -0.0109 -1.1986 C 0 0 0
+ -1.9796 -0.0154 1.1983 C 0 0 0
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+ -3.6499 1.2189 -0.0006 C 0 0 0
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+ -1.6665 0.4099 0.0000 H 0 0 0
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+ -4.7178 2.5652 0.0000 H 0 0 0
+ -5.2535 1.8365 0.0000 H 0 0 0
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+ 12 24 1 0
+ 13 25 1 0
+ 16 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100-75-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.4551 -0.2888 0.2456 N 0 0 0
+ 0.5306 -1.3695 0.3838 C 0 0 0
+ -0.0405 1.0883 0.5461 C 0 0 0
+ -1.6603 -0.5435 -0.1375 N 0 0 0
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+ 3 11 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+366-18-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.7418 0.0041 -0.0023 C 0 0 0
+ -0.7418 -0.0041 -0.0023 C 0 0 0
+ 1.4259 1.2177 -0.0023 C 0 0 0
+ 1.4059 -1.1442 0.0033 N 0 0 0
+ -1.4259 -1.2177 -0.0023 C 0 0 0
+ -1.4059 1.1441 0.0032 N 0 0 0
+ 2.8102 1.2095 -0.0018 C 0 0 0
+ 2.7226 -1.1805 0.0039 C 0 0 0
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+ -2.7226 1.1805 0.0039 C 0 0 0
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+ -3.4652 0.0138 -0.0013 C 0 0 0
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+ -0.9048 -2.1157 0.0000 H 0 0 0
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+ 11 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105802-11-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 38 1 V2000
+ 0.7764 0.0041 0.0038 C 0 0 0
+ 0.2836 -1.3144 0.0008 C 0 0 0
+ 2.2262 0.2082 0.0025 C 0 0 0
+ -0.1133 1.0927 0.0021 C 0 0 0
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+ -3.4045 -0.5728 0.0060 C 0 0 0
+ -3.0802 -2.9471 -0.0016 C 0 0 0
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+ -3.4986 -3.9129 0.0000 H 0 0 0
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+ -4.9605 -1.9722 0.0000 H 0 0 0
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+ 15 31 1 0
+ 17 32 1 0
+ 18 33 1 0
+ 19 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2835-68-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 2.0774 -0.0050 0.0021 C 0 0 0
+ 2.7506 -1.1726 0.0030 N 0 0 0
+ 2.6859 1.0477 -0.0038 O 0 0 0
+ 0.6022 -0.0042 0.0021 C 0 0 0
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+ -0.0990 -1.2137 -0.0028 C 0 0 0
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+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 10 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+79-24-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.3865 -0.0158 0.0908 N 0 3 0
+ -0.9204 -0.5019 0.5402 C 0 0 0
+ 0.6031 1.1812 0.0303 O 0 0 0
+ 1.2580 -0.8088 -0.2177 O 0 5 0
+ -2.0099 0.0241 -0.3964 C 0 0 0
+ -1.5098 -1.1950 0.0000 H 0 0 0
+ -0.3984 -1.2471 0.0000 H 0 0 0
+ -1.6143 0.8435 0.0000 H 0 0 0
+ -2.8293 0.4197 0.0000 H 0 0 0
+ -2.4055 -0.7953 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 5 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1622-57-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.4459 0.8519 -0.0024 C 0 0 0
+ -0.2636 -0.5408 -0.0009 C 0 0 0
+ 0.7901 1.4170 -0.0018 N 0 0 0
+ -1.7409 1.3760 0.0010 C 0 0 0
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+ -1.3650 -1.3831 -0.0015 C 0 0 0
+ 1.7030 0.4778 0.0000 C 0 0 0
+ -2.8231 0.5248 0.0057 C 0 0 0
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+ -2.6374 -0.8498 -0.0036 C 0 0 0
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+ -1.2327 -2.4115 0.0000 H 0 0 0
+ -3.7840 0.9142 0.0000 H 0 0 0
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+ 9 17 1 0
+ 10 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7319-59-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 47 1 V2000
+ -0.7615 0.1558 -0.2907 C 0 0 0
+ -1.1451 -1.1603 -0.1118 C 0 0 0
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+ -2.9716 -2.6512 -0.0029 C 0 0 0
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+ 25 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106671-89-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -0.4392 0.4150 0.0364 C 0 0 0
+ -1.2380 -0.6761 -0.0510 C 0 0 0
+ 1.0443 0.4110 0.0343 C 0 0 0
+ -1.2284 1.5060 0.1198 N 0 0 0
+ -2.5565 -0.2363 -0.0143 N 0 0 0
+ -0.7875 -2.0843 -0.1656 N 0 3 0
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+ -2.4730 1.1282 0.0871 C 0 0 0
+ -3.8212 -0.7820 -0.0579 C 0 0 0
+ -0.6038 -2.5774 -1.2640 O 0 0 0
+ -0.6013 -2.7477 0.8387 O 0 5 0
+ 3.1251 1.3876 -0.6582 C 0 0 0
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+ -4.1800 1.6237 0.1220 S 0 0 0
+ -4.9019 -0.0058 0.0051 C 0 0 0
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+ 1.2802 2.3031 0.0000 H 0 0 0
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+ -3.9309 -1.7958 0.0000 H 0 0 0
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+ -5.8859 -0.2733 0.0000 H 0 0 0
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+ 7 19 1 0
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+ 13 22 1 0
+ 14 23 1 0
+ 16 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17722-71-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -0.4078 -0.1619 0.5594 C 0 0 0
+ -1.3989 -1.0714 0.2161 C 0 0 0
+ 0.9037 -0.6017 0.7728 N 0 0 0
+ -0.7185 1.1860 0.6852 C 0 0 0
+ -2.6933 -0.6341 0.0055 C 0 0 0
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+ 13 23 1 0
+ 13 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+17948-33-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 43 1 V2000
+ 0.0970 -0.0723 -0.0656 C 0 0 0
+ -1.2792 -0.0655 0.0687 C 0 0 0
+ 0.7488 1.1821 -0.0630 C 0 0 0
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+ -2.0102 1.1210 0.1936 C 0 0 0
+ -2.2631 -1.2028 0.1243 C 0 0 0
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+ -3.3313 0.8741 0.2991 O 0 0 0
+ -1.3607 2.3623 0.1934 C 0 0 0
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+ -4.8814 -0.9092 -1.5193 C 0 0 0
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+ 21 35 1 0
+ 21 36 1 0
+ 21 37 1 0
+ 22 38 1 0
+ 22 39 1 0
+ 23 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+133831-62-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -2.2380 -0.6499 -0.2637 C 0 0 0
+ -3.4333 0.0740 -0.2617 C 0 0 0
+ -1.1307 -0.5335 1.1020 S 0 0 0
+ -1.9274 -1.4711 -1.3512 C 0 0 0
+ -4.2951 -0.0215 -1.3334 C 0 0 0
+ -3.7734 0.9410 0.8887 N 0 3 0
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+ -2.8004 -1.5620 -2.4136 C 0 0 0
+ -3.9785 -0.8327 -2.4104 C 0 0 0
+ -4.8156 1.5714 0.8890 O 0 0 0
+ -2.8872 1.0376 1.9889 O 0 5 0
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+ 15 17 1 0
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+ 15 19 1 0
+ 8 9 1 0
+ 4 20 1 0
+ 5 21 1 0
+ 8 22 1 0
+ 9 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+53-95-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ 1.0023 -0.4572 0.1499 C 0 0 0
+ 2.4813 -0.4300 0.0343 C 0 0 0
+ 0.5060 0.8405 0.0523 C 0 0 0
+ 0.1146 -1.5219 0.3233 C 0 0 0
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+ -1.7287 0.0132 0.3081 C 0 0 0
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+ -3.1044 0.2503 0.3881 N 0 0 0
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+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78-44-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 41 1 V2000
+ 0.9873 0.1796 -0.3953 C 0 0 0
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+ 18 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97-32-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ -0.2508 -0.1907 0.0663 C 0 0 0
+ -1.2479 0.7875 0.0325 C 0 0 0
+ 1.1708 0.2031 0.1075 C 0 0 0
+ -0.6036 -1.5431 0.0668 C 0 0 0
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+ 1.4758 1.3801 0.1121 O 0 0 0
+ -1.9312 -1.9063 0.0340 C 0 0 0
+ -2.9199 -0.9300 -0.0112 C 0 0 0
+ -3.6307 1.4513 -0.0412 N 0 3 0
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+ 18 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+42924-53-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 34 1 V2000
+ -0.9518 0.4299 -0.3061 C 0 0 0
+ -1.4157 -0.8693 0.0208 C 0 0 0
+ 0.4178 0.6321 -0.5444 C 0 0 0
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+ 16 31 1 0
+ 16 32 1 0
+ 16 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+93-76-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.5919 -0.3431 0.0032 C 0 0 0
+ 0.1323 -1.5273 0.0012 C 0 0 0
+ 0.0728 0.8741 0.0031 C 0 0 0
+ -1.9509 -0.3764 -0.0006 O 0 0 0
+ 1.5144 -1.4915 -0.0007 C 0 0 0
+ -0.6970 -3.0524 0.0018 Cl 0 0 0
+ 1.4549 0.9060 0.0012 C 0 0 0
+ -2.3973 0.9810 0.0026 C 0 0 0
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+ -3.9040 1.0143 -0.0014 C 0 0 0
+ 3.9112 -0.2341 -0.0031 Cl 0 0 0
+ -4.5493 2.1913 0.0007 O 0 0 0
+ -4.5311 -0.0185 -0.0064 O 0 0 0
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+ 8 18 1 0
+ 13 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+116374-67-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 54 1 V2000
+ -0.9958 -0.4607 -0.2941 C 0 0 0
+ -2.3053 0.0393 0.1437 C 0 0 0
+ 0.0611 0.5194 -0.5783 C 0 0 0
+ -0.7887 -1.8222 -0.4215 C 0 0 0
+ -3.3567 -0.9519 0.4256 C 0 0 0
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+ -0.2995 1.9371 -0.3937 C 0 0 0
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+ -1.8222 -2.7303 -0.1345 C 0 0 0
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+ -3.0532 -2.3229 0.2615 C 0 0 0
+ -4.5919 -0.5576 0.8351 N 0 0 0
+ -1.6093 2.2671 0.0366 C 0 0 0
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+ 1.2411 -2.9396 -0.0850 O 0 0 0
+ 0.9704 -2.0971 -2.1898 O 0 5 0
+ -5.5460 -1.0493 -0.1678 C 0 0 0
+ -4.8758 -1.2842 2.0798 C 0 0 0
+ -1.9433 3.6251 0.2103 C 0 0 0
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+ -0.9998 4.6062 -0.0372 C 0 0 0
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+ -1.6203 -3.7230 0.0000 H 0 0 0
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+ 27 51 1 0
+ 27 52 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+102-71-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 24 1 V2000
+ -0.0004 0.0043 0.4956 N 0 0 0
+ -1.2962 0.4218 1.0474 C 0 0 0
+ 1.0085 0.9164 1.0509 C 0 0 0
+ 0.2845 -1.3268 1.0479 C 0 0 0
+ -2.2248 0.8421 -0.0936 C 0 0 0
+ 1.8441 1.5062 -0.0870 C 0 0 0
+ 0.3800 -2.3423 -0.0925 C 0 0 0
+ -2.5873 -0.3077 -0.8608 O 0 0 0
+ 1.0305 2.3803 -0.8719 O 0 0 0
+ 1.5600 -2.0894 -0.8579 O 0 0 0
+ -2.0105 -0.1325 0.0000 H 0 0 0
+ -1.1395 -0.4687 0.0000 H 0 0 0
+ 0.8902 1.8128 0.0000 H 0 0 0
+ 0.1598 1.2284 0.0000 H 0 0 0
+ 1.1205 -1.6712 0.0000 H 0 0 0
+ 0.9787 -0.7475 0.0000 H 0 0 0
+ -1.8851 1.6801 0.0000 H 0 0 0
+ -3.0756 1.1481 0.0000 H 0 0 0
+ 2.3982 0.7917 0.0000 H 0 0 0
+ 2.5330 2.0919 0.0000 H 0 0 0
+ -0.5162 -2.4621 0.0000 H 0 0 0
+ 0.5348 -3.2331 0.0000 H 0 0 0
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+ 8 23 1 0
+ 9 24 1 0
+ 10 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+14088-71-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ -0.0027 -1.4615 -0.1771 C 0 0 0
+ -1.2206 -0.5765 -0.1089 C 0 0 0
+ 1.2401 -0.6111 -0.1194 C 0 0 0
+ -0.0114 -2.4329 1.0049 C 0 0 0
+ -0.0183 -2.1998 -1.4005 O 0 0 0
+ -2.1513 -0.6022 -1.1305 C 0 0 0
+ -1.4093 0.2567 0.9782 C 0 0 0
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+ -2.5261 1.0682 1.0415 C 0 0 0
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+ 1.0080 -2.2519 0.0000 H 0 0 0
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+ 10 27 1 0
+ 11 28 1 0
+ 11 29 1 0
+ 12 30 1 0
+ 13 31 1 0
+ 14 32 1 0
+ 15 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+20265-96-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ -3.0907 1.7886 0.0134 C 0 0 0
+ -3.8906 0.7923 0.5588 C 0 0 0
+ -1.8678 1.4594 -0.5565 C 0 0 0
+ -3.5184 3.1188 0.0330 N 0 0 0
+ -3.4681 -0.5220 0.5329 C 0 0 0
+ -1.4501 0.1429 -0.5796 C 0 0 0
+ -2.2489 -0.8473 -0.0357 C 0 0 0
+ -1.7205 -2.5006 -0.0660 Cl 0 0 0
+ 8.5371 0.3148 0.0755 Cl 0 0 0
+ -4.8708 0.9734 0.0000 H 0 0 0
+ -1.1787 2.1797 0.0000 H 0 0 0
+ -2.8491 3.8575 0.0000 H 0 0 0
+ -4.4928 3.3290 0.0000 H 0 0 0
+ -4.1550 -1.2444 0.0000 H 0 0 0
+ -0.4704 -0.0412 0.0000 H 0 0 0
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+ 6 7 2 0
+ 2 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17135-78-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -0.3804 0.4123 -0.0061 C 0 0 0
+ -0.1595 -1.0376 -0.0025 C 0 0 0
+ 0.7049 1.2872 -0.0058 C 0 0 0
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+ 4.3716 1.1004 0.0028 C 0 0 0
+ 4.5818 -0.2791 0.0044 C 0 0 0
+ 0.5473 2.3218 0.0000 H 0 0 0
+ -1.8904 1.9265 0.0000 H 0 0 0
+ 1.2948 -2.5839 0.0000 H 0 0 0
+ -1.1495 -2.9332 0.0000 H 0 0 0
+ -3.3566 -2.0061 0.0000 H 0 0 0
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+ 6 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1503-91-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 1.9934 -0.4164 0.2713 N 0 0 0
+ 0.6047 -0.2677 0.1782 C 0 0 0
+ 2.8080 0.4507 -0.3620 C 0 0 0
+ 2.5424 -1.4743 1.0358 O 0 0 0
+ -0.1556 -1.2290 -0.4752 C 0 0 0
+ -0.0158 0.8382 0.7436 C 0 0 0
+ 3.1395 0.2469 -1.8179 C 0 0 0
+ 3.2742 1.3949 0.2397 O 0 0 0
+ -1.5254 -1.0799 -0.5657 C 0 0 0
+ -1.3863 0.9826 0.6502 C 0 0 0
+ -2.1408 0.0264 -0.0061 C 0 0 0
+ -3.8630 0.2111 -0.1223 Cl 0 0 0
+ 2.9728 -2.3036 0.0000 H 0 0 0
+ 0.2053 -2.0908 0.0000 H 0 0 0
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+ -1.7492 1.8436 0.0000 H 0 0 0
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+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 7 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+126572-80-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ -0.0047 0.2800 -0.0099 C 0 0 0
+ -1.2988 -0.0831 0.0430 C 0 0 0
+ 0.3564 1.7018 -0.1472 C 0 0 0
+ 1.0758 -0.7669 0.0776 C 0 0 0
+ -1.6655 -1.5141 0.0316 C 0 0 0
+ -2.5380 1.1298 0.1247 Cl 0 0 0
+ 1.6531 2.0656 -0.2002 O 0 0 0
+ -0.5144 2.5461 -0.2126 O 0 0 0
+ 2.0792 -0.7214 -1.4197 Cl 0 0 0
+ 2.1189 -0.4357 1.5104 Cl 0 0 0
+ -1.9761 -2.1207 -1.1308 O 0 0 0
+ -1.6871 -2.1437 1.0697 O 0 0 0
+ 0.7187 -1.7096 0.0000 H 0 0 0
+ 2.6237 2.3379 0.0000 H 0 0 0
+ -2.4355 -3.0180 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
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+ 3 8 2 0
+ 4 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 5 12 2 0
+ 4 13 1 0
+ 7 14 1 0
+ 11 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+87-61-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -0.0001 -0.1448 -0.0019 C 0 0 0
+ -1.1985 0.5479 -0.0008 C 0 0 0
+ 1.1987 0.5479 -0.0008 C 0 0 0
+ -0.0003 -1.8808 0.0026 Cl 0 0 0
+ -1.1971 1.9315 0.0014 C 0 0 0
+ -2.7026 -0.3190 -0.0015 Cl 0 0 0
+ 1.1977 1.9310 0.0014 C 0 0 0
+ 2.7026 -0.3193 -0.0016 Cl 0 0 0
+ 0.0001 2.6219 0.0025 C 0 0 0
+ -2.0958 2.4513 0.0000 H 0 0 0
+ 2.0965 2.4505 0.0000 H 0 0 0
+ 0.0002 3.6600 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 3 8 1 0
+ 5 9 2 0
+ 7 9 1 0
+ 5 10 1 0
+ 7 11 1 0
+ 9 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50-34-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 59 60 1 V2000
+ -2.7572 1.3738 -0.7443 C 0 0 0
+ -3.3651 2.7538 -0.7563 C 0 0 0
+ -1.5735 1.3892 0.1898 C 0 0 0
+ -3.7760 0.3805 -0.2479 C 0 0 0
+ -3.1469 3.6169 0.3029 C 0 0 0
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+ -1.4799 2.3572 1.1746 C 0 0 0
+ -0.5881 0.4312 0.0485 C 0 0 0
+ -3.6586 -0.9179 -0.5676 O 0 0 0
+ -4.6984 0.7528 0.4380 O 0 0 0
+ -2.4296 3.2844 1.3905 O 0 0 0
+ -3.7057 4.8961 0.2533 C 0 0 0
+ -4.6932 4.4078 -1.8716 C 0 0 0
+ -0.3601 2.3609 2.0086 C 0 0 0
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+ -4.8477 -1.7306 -0.7516 C 0 0 0
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+ -4.4427 -3.1967 -0.9174 C 0 0 0
+ -3.6404 -3.6169 0.2392 N 0 3 0
+ -3.2749 -5.0322 0.0933 C 0 0 0
+ -2.4209 -2.8011 0.3116 C 0 0 0
+ -4.4232 -3.4377 1.4692 C 0 0 0
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+ -1.8451 -2.6188 -1.0942 C 0 0 0
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+ 28 59 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+83463-62-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 6 5 1 V2000
+ 0.6118 -0.0407 0.5895 C 0 0 0
+ 1.2698 -1.2775 0.1377 C 0 0 0
+ 1.4835 1.3854 -0.0868 Cl 0 0 0
+ -1.2527 -0.0251 -0.0338 Br 0 0 0
+ 1.7777 -2.2320 -0.2109 N 0 0 0
+ 0.0525 0.9666 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 3 0
+ 1 6 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+954-46-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.3784 -1.1853 0.0277 C 0 0 0
+ -1.5661 -0.3273 -0.0034 C 0 0 0
+ 0.8979 -0.5781 0.0208 C 0 0 0
+ -0.4824 -2.5769 0.0694 C 0 0 0
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+ -2.8555 -0.8627 0.0019 C 0 0 0
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+ 1.9071 -2.7466 0.0852 C 0 0 0
+ -3.7664 1.3520 -0.0634 C 0 0 0
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+ -1.4240 -3.0338 0.0000 H 0 0 0
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+ 9 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+26306-61-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 0.3752 -0.0056 0.8648 C 0 0 0
+ -0.8047 -0.0108 1.5401 O 0 0 0
+ 0.9774 1.1984 0.5270 C 0 0 0
+ 0.9826 -1.2045 0.5171 C 0 0 0
+ -1.7924 -0.0059 0.6055 C 0 0 0
+ 2.1777 1.2012 -0.1594 C 0 0 0
+ 0.2239 2.6997 0.9654 Cl 0 0 0
+ 2.1826 -1.1966 -0.1691 C 0 0 0
+ 0.2361 -2.7125 0.9441 Cl 0 0 0
+ -3.1217 -0.0096 1.0018 C 0 0 0
+ -1.4700 0.0085 -0.7440 C 0 0 0
+ 2.7784 0.0051 -0.5094 C 0 0 0
+ -4.1255 -0.0042 0.0531 C 0 0 0
+ -2.4724 0.0140 -1.6935 C 0 0 0
+ 4.2852 0.0119 -1.3717 Cl 0 0 0
+ -3.8036 0.0049 -1.2976 C 0 0 0
+ -4.8200 0.0100 -2.2593 N 0 0 0
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+ -3.1229 -0.9582 0.0000 H 0 0 0
+ -0.5216 0.0271 0.0000 H 0 0 0
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+ -2.4730 0.9626 0.0000 H 0 0 0
+ -5.2902 0.8339 0.0000 H 0 0 0
+ -5.2984 -0.8091 0.0000 H 0 0 0
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+ 6 18 1 0
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+ 10 20 1 0
+ 11 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 17 24 1 0
+ 17 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106-46-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -1.3828 0.0001 0.0032 C 0 0 0
+ -0.6909 -1.1983 0.0025 C 0 0 0
+ -0.6911 1.1981 0.0025 C 0 0 0
+ -3.1188 0.0001 -0.0022 Cl 0 0 0
+ 0.6909 -1.1983 0.0010 C 0 0 0
+ 0.6911 1.1981 0.0011 C 0 0 0
+ 1.3828 0.0001 0.0004 C 0 0 0
+ 3.1188 0.0001 -0.0015 Cl 0 0 0
+ -1.2097 -2.0970 0.0000 H 0 0 0
+ -1.2099 2.0968 0.0000 H 0 0 0
+ 1.2097 -2.0970 0.0000 H 0 0 0
+ 1.2099 2.0968 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
+ 5 7 1 0
+ 7 8 1 0
+ 6 7 2 0
+ 2 9 1 0
+ 3 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+159092-67-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.5115 -0.6057 0.0239 C 0 0 0
+ -0.7604 0.1226 -0.0056 C 0 0 0
+ 1.7168 0.1322 0.0021 C 0 0 0
+ 0.5547 -2.0001 0.0668 C 0 0 0
+ -0.7328 1.5345 -0.0547 C 0 0 0
+ -1.9861 -0.5454 0.0132 C 0 0 0
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+ -1.9435 2.2412 -0.0833 C 0 0 0
+ -3.1482 0.1716 -0.0160 C 0 0 0
+ 2.9487 -1.9176 0.0775 C 0 0 0
+ 4.2136 0.1978 0.0074 N 0 3 0
+ -3.1254 1.5604 -0.0635 C 0 0 0
+ -4.4468 -0.5386 0.0035 N 0 3 0
+ 5.1049 -0.1374 -0.7520 O 0 0 0
+ 4.3713 1.1516 0.7483 O 0 5 0
+ -5.4873 0.0940 -0.0223 O 0 0 0
+ -4.4748 -1.7556 0.0454 O 0 5 0
+ -0.3315 -2.5523 0.0000 H 0 0 0
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+ 9 24 1 0
+ 10 25 1 0
+ 11 26 1 0
+ 13 27 1 0
+ 15 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+394-68-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -0.5500 0.9682 -0.0026 C 0 0 0
+ -0.0425 -0.3546 -0.0016 C 0 0 0
+ 0.3412 2.0537 -0.0017 C 0 0 0
+ -1.9436 1.1643 0.0013 C 0 0 0
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+ -2.7496 0.0613 0.0060 C 0 0 0
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+ 11 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4465-94-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 51 1 V2000
+ -3.8933 1.0876 0.0834 N 0 0 0
+ -4.6853 -0.3451 0.4743 P 0 0 0
+ -3.1881 0.8482 -1.1828 C 0 0 0
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+ 22 52 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1135-24-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ 0.0796 0.0380 -0.0041 C 0 0 0
+ -0.9923 -0.8624 -0.0027 C 0 0 0
+ -0.1688 1.4155 -0.0028 C 0 0 0
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+ 13 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+41122-70-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 42 1 V2000
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+ 20 41 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+600-25-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.1600 0.3238 -0.3961 C 0 0 0
+ -1.2435 0.1205 -0.0287 N 0 3 0
+ 0.7681 1.4096 0.4939 C 0 0 0
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+ 7 12 1 0
+ 7 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+26761-45-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 40 1 V2000
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+ 15 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100325-51-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ 0.5688 0.4255 -0.1163 C 0 0 0
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+ 23 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+126222-34-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 94 97 1 V2000
+ 3.9100 -0.0279 -0.3742 C 0 0 1
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+114-83-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.7833 0.3260 -0.2746 C 0 0 0
+ -0.5051 0.7599 -0.5948 N 0 0 0
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+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146795-39-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -1.4583 -0.2140 0.0798 C 0 0 0
+ -2.6509 0.5926 0.0103 C 0 0 0
+ -0.1199 0.3958 0.1286 C 0 0 0
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+ 13 22 1 0
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+ 16 24 1 0
+ 17 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+534-22-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -0.7156 -0.0566 0.0018 C 0 0 0
+ 0.0512 -1.1618 0.0009 C 0 0 0
+ 0.0893 1.0184 0.0007 O 0 0 0
+ -2.2224 -0.0294 -0.0018 C 0 0 0
+ 1.3965 -0.7269 -0.0009 C 0 0 0
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+ -0.2717 -2.1176 0.0000 H 0 0 0
+ -2.2042 0.9793 0.0000 H 0 0 0
+ -3.2311 -0.0112 0.0000 H 0 0 0
+ -2.2406 -1.0381 0.0000 H 0 0 0
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+ 3 6 1 0
+ 5 6 2 0
+ 2 7 1 0
+ 4 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+550-60-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ -0.6388 0.2206 -0.0018 C 0 0 0
+ -1.5556 -0.8608 -0.0015 C 0 0 0
+ 0.7402 -0.0445 -0.0004 C 0 0 0
+ -1.1276 1.5387 0.0024 C 0 0 0
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+ -2.4706 1.7587 0.0066 C 0 0 0
+ 0.2729 -2.4029 0.0015 C 0 0 0
+ -3.3719 0.6955 -0.0035 C 0 0 0
+ 2.5137 -1.5934 0.0026 O 0 0 0
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+ -0.4630 2.3456 0.0000 H 0 0 0
+ -1.7350 -2.9847 0.0000 H 0 0 0
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+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13171-21-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 36 1 V2000
+ -2.2549 -0.1299 0.0309 P 0 0 0
+ -0.8138 -0.5974 0.5755 O 0 0 0
+ -2.0609 0.8139 -1.2589 O 0 0 0
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+ -0.5870 1.4342 1.9703 C 0 0 0
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+ 1.5392 -0.3597 -1.7556 O 0 0 0
+ 2.2816 -1.3943 1.4943 C 0 0 0
+ 3.7644 -1.5184 -0.5611 C 0 0 0
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+ -2.4546 -0.4772 0.0000 H 0 0 0
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+ 18 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+101901-06-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 45 1 V2000
+ -0.7379 0.3524 0.2358 C 0 0 0
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+ 22 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+90301-59-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ 1.8848 -0.7767 0.2804 C 0 0 2
+ 0.4593 -1.1146 0.2916 N 0 0 0
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+ 2.3921 -0.7327 -1.1780 C 0 0 0
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+ -0.4712 -0.1224 0.4395 C 0 0 0
+ 3.3388 0.9997 0.2490 C 0 0 1
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+ -2.1730 -1.7879 0.3067 C 0 0 0
+ -2.8244 0.6452 0.6115 C 0 0 0
+ 3.2708 3.0282 1.5608 O 0 0 0
+ -3.3518 -2.0934 0.3130 O 0 0 0
+ -3.2266 1.1763 -0.7659 C 0 0 0
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+ -2.2291 1.3414 0.0000 H 0 0 0
+ -2.9085 2.1360 0.0000 H 0 0 0
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+ 15 30 1 0
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+ 18 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+56-05-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ 1.1923 -0.2474 -0.0032 C 0 0 0
+ -0.0002 -0.9563 -0.0022 C 0 0 0
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+ 2.7127 -1.0853 0.0014 Cl 0 0 0
+ -1.1922 -0.2475 -0.0002 C 0 0 0
+ 0.0000 1.7228 -0.0002 C 0 0 0
+ -1.1564 1.0765 0.0008 N 0 0 0
+ -2.7127 -1.0853 0.0005 Cl 0 0 0
+ 0.0000 3.1068 0.0014 N 0 0 0
+ -0.0003 -1.9943 0.0000 H 0 0 0
+ 0.8989 3.6258 0.0000 H 0 0 0
+ -0.8989 3.6258 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
+ 5 7 1 0
+ 5 8 1 0
+ 6 9 1 0
+ 6 7 2 0
+ 2 10 1 0
+ 9 11 1 0
+ 9 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+109897-79-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 1.9041 0.5022 0.1291 C 0 0 0
+ 1.6172 -0.8654 0.3091 C 0 0 0
+ 3.3416 0.9565 0.1352 C 0 0 2
+ 0.9040 1.4029 -0.0422 C 0 0 0
+ 0.3112 -1.3174 0.3121 C 0 0 0
+ 2.7378 -1.8123 0.4958 C 0 0 0
+ 4.2257 -0.1163 -0.4969 C 0 0 1
+ 3.7622 1.1882 1.4811 O 0 0 0
+ -0.4365 0.9757 -0.0391 C 0 0 0
+ -0.7356 -0.3996 0.1335 C 0 0 0
+ 3.9595 -1.4594 0.1225 C 0 0 0
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+ -1.4885 1.8907 -0.2134 C 0 0 0
+ -2.0779 -0.8194 0.1323 C 0 0 0
+ -2.7759 1.4487 -0.2046 C 0 0 0
+ -3.0696 0.0958 -0.0432 C 0 0 0
+ -4.4813 -0.3493 -0.0442 N 0 3 0
+ -5.3757 0.4625 -0.2006 O 0 0 0
+ -4.7484 -1.5274 0.1114 O 0 5 0
+ 2.9327 1.9109 0.0000 H 0 0 0
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+ -1.2898 2.9098 0.0000 H 0 0 0
+ -2.3056 -1.8324 0.0000 H 0 0 0
+ -3.5517 2.1387 0.0000 H 0 0 0
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+ 14 29 1 0
+ 15 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4309-66-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 1.4192 0.3103 -0.0014 C 0 0 0
+ -0.0342 0.5498 -0.0015 C 0 0 0
+ 2.3074 1.3898 -0.0014 C 0 0 0
+ 1.9142 -0.9976 0.0045 C 0 0 0
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+ -2.3400 -0.2490 -0.0016 C 0 0 0
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+ -3.2294 -1.3272 -0.0016 C 0 0 0
+ -2.8363 1.0571 0.0041 C 0 0 0
+ 5.5306 -0.3672 -0.0013 N 0 0 0
+ -4.5887 -1.0952 -0.0017 C 0 0 0
+ -4.1986 1.2737 0.0039 C 0 0 0
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+ -0.4020 1.5260 0.0000 H 0 0 0
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+ 7 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 12 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+118-58-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 2.0337 -0.1001 0.0532 C 0 0 0
+ 0.8848 0.8212 -0.0098 C 0 0 0
+ 3.3403 0.3925 -0.0720 C 0 0 0
+ 1.8273 -1.4692 0.2438 C 0 0 0
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+ -2.7843 0.4478 -0.0471 C 0 0 0
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+ -3.0440 -0.4712 -1.0469 C 0 0 0
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+ 10 22 1 0
+ 10 23 1 0
+ 11 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+930-37-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.8358 0.0149 -0.5655 C 0 0 0
+ -2.0430 -0.7173 0.0240 C 0 0 0
+ -1.7458 0.6445 0.3387 O 0 0 0
+ 0.4294 -0.3979 0.1894 C 0 0 0
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+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+253-53-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 16 1 V2000
+ 0.0193 0.7284 0.0029 C 0 0 0
+ 0.0494 -0.6937 0.0009 C 0 0 0
+ 1.2388 1.4207 0.0023 C 0 0 0
+ -1.2348 1.3583 -0.0004 C 0 0 0
+ -1.1792 -1.3720 0.0011 C 0 0 0
+ 1.2923 -1.3409 -0.0016 C 0 0 0
+ 2.3956 0.6981 -0.0002 C 0 0 0
+ -2.3175 0.6117 -0.0052 N 0 0 0
+ -2.2910 -0.6689 0.0030 N 0 0 0
+ 2.3955 -0.6276 -0.0020 N 0 0 0
+ 1.2603 2.4434 0.0000 H 0 0 0
+ -1.3054 2.3788 0.0000 H 0 0 0
+ -1.2096 -2.3945 0.0000 H 0 0 0
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+ 10 6 2 0
+ 8 9 1 0
+ 7 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1608-51-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 1.7726 1.0108 -0.0038 C 0 0 0
+ 0.4406 0.4101 -0.0034 C 0 0 0
+ 1.8940 2.2222 -0.0002 O 0 0 0
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+ -4.3880 0.8362 0.0057 C 0 0 0
+ -3.3986 -1.3571 -0.0087 C 0 0 0
+ -4.5227 -0.5441 0.0011 C 0 0 0
+ -5.7543 -1.0996 0.0015 F 0 0 0
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+ 12 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16543-55-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 0.5340 0.8241 0.6443 C 0 0 0
+ -0.8527 0.3513 0.2913 C 0 0 0
+ 1.5187 -0.1776 0.2100 N 0 0 0
+ 0.8420 2.1299 -0.1183 C 0 0 0
+ -1.9371 0.7053 1.0797 C 0 0 0
+ -1.0604 -0.4357 -0.8253 C 0 0 0
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+ -3.1942 0.2475 0.7167 C 0 0 0
+ -2.2710 -0.8533 -1.1406 N 0 0 0
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+ -3.3241 -0.5411 -0.4110 C 0 0 0
+ 1.4356 1.0762 0.0000 H 0 0 0
+ 0.9863 3.0549 0.0000 H 0 0 0
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+ -1.9529 1.6413 0.0000 H 0 0 0
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+ -3.9148 0.8451 0.0000 H 0 0 0
+ -4.1174 -1.0381 0.0000 H 0 0 0
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+ 9 21 1 0
+ 9 22 1 0
+ 10 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88-96-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 0.3479 0.7004 -0.0369 C 0 0 0
+ 0.3402 -0.7044 0.0388 C 0 0 0
+ 1.5620 1.3803 -0.0791 C 0 0 0
+ -0.9268 1.4504 -0.0776 C 0 0 0
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+ -1.6490 1.4905 -1.2148 N 0 0 0
+ -1.3226 2.0303 0.9144 O 0 0 0
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+ -1.6241 -1.5361 1.2425 N 0 0 0
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+ 8 16 1 0
+ 8 17 1 0
+ 10 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+24367-94-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ 1.2502 -1.8517 0.3094 C 0 0 0
+ -0.0421 -1.1173 0.0609 C 0 0 0
+ 2.4048 -0.8902 0.1928 C 0 0 0
+ -0.5478 -1.0260 -1.2227 C 0 0 0
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+ -1.7323 -0.3540 -1.4538 C 0 0 0
+ -1.9072 0.1322 0.8937 C 0 0 0
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+ -4.7235 0.5775 0.0644 C 0 0 0
+ -5.9801 1.3957 -0.0855 C 0 0 0
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+ 17 33 1 0
+ 17 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3271-05-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ 0.2613 0.8004 0.0019 C 0 0 0
+ -0.6831 -0.2520 0.0009 C 0 0 0
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+ 16 23 1 0
+ 17 24 1 0
+ 17 25 1 0
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+ 18 27 1 0
+ 18 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95-06-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ 2.2697 0.6721 -0.1095 N 0 0 0
+ 1.3274 -0.2696 0.0949 C 0 0 0
+ 3.6754 0.3764 0.1784 C 0 0 0
+ 1.8891 1.9893 -0.6255 C 0 0 0
+ -0.3632 0.0860 -0.2514 S 0 0 0
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+ 4.2838 -0.3983 -0.9923 C 0 0 0
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+ -3.6886 -1.2006 -1.2898 C 0 0 0
+ -3.6005 0.7735 0.4726 Cl 0 0 0
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+ 0.7555 3.7510 0.0000 H 0 0 0
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+ -2.1649 -2.1131 0.0000 H 0 0 0
+ -0.7732 -1.8335 0.0000 H 0 0 0
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+ -3.5184 -2.2644 0.0000 H 0 0 0
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+ 11 25 1 0
+ 11 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+557-11-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ -0.1188 -0.4759 0.1266 N 0 0 0
+ -1.3886 -0.0500 -0.0242 C 0 0 0
+ 0.9729 0.4961 0.2259 C 0 0 0
+ -2.3929 -0.9441 -0.1156 N 0 0 0
+ -1.6281 1.1409 -0.0778 O 0 0 0
+ 2.2816 -0.2333 0.3879 C 0 0 0
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+ 0.0831 -1.4619 0.0000 H 0 0 0
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+ -3.3484 -0.6277 0.0000 H 0 0 0
+ -2.1892 -1.9297 0.0000 H 0 0 0
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+ 1 8 1 0
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+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+141-32-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 1.5552 -0.0520 -0.0011 C 0 0 0
+ 0.3147 0.4754 0.0003 O 0 0 0
+ 2.7294 0.8316 0.0006 C 0 0 0
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+ -0.8454 -0.3977 -0.0014 C 0 0 0
+ 3.9541 0.3109 -0.0007 C 0 0 0
+ -2.1203 0.4482 0.0006 C 0 0 0
+ -3.3428 -0.4719 -0.0011 C 0 0 0
+ -4.6177 0.3740 0.0009 C 0 0 0
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+ -1.5504 -1.2363 0.0000 H 0 0 0
+ -0.0919 -1.1930 0.0000 H 0 0 0
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+ -1.4153 1.2868 0.0000 H 0 0 0
+ -2.8738 1.2435 0.0000 H 0 0 0
+ -4.0478 -1.3105 0.0000 H 0 0 0
+ -2.5893 -1.2672 0.0000 H 0 0 0
+ -4.0120 1.2869 0.0000 H 0 0 0
+ -5.5306 0.9797 0.0000 H 0 0 0
+ -5.2234 -0.5389 0.0000 H 0 0 0
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+ 9 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+497-23-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ -0.6788 -0.0502 0.0017 C 0 0 0
+ 0.2256 -1.2031 0.0009 C 0 0 0
+ 0.0333 1.0922 0.0007 O 0 0 0
+ -1.8924 -0.1157 -0.0014 O 0 0 0
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+ 1 4 2 0
+ 2 5 2 0
+ 3 6 1 0
+ 5 6 1 0
+ 2 7 1 0
+ 5 8 1 0
+ 6 9 1 0
+ 6 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+15961-88-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 52 1 V2000
+ -0.3384 -0.0538 -0.5514 N 0 3 0
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+ 29 47 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+84850-16-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 42 1 V2000
+ -0.2468 1.1127 -0.1157 C 0 0 0
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+ 23 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4802-20-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 32 1 V2000
+ 1.8074 0.5555 0.2086 C 0 0 0
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+ 12 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4418-26-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ -1.7804 0.4558 0.0214 C 0 0 0
+ -2.5768 -0.5967 0.5520 C 0 0 0
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+ 6 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+140460-98-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 45 1 V2000
+ -1.9958 -0.1117 0.0996 C 0 0 0
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+ -2.1610 2.2872 0.0845 C 0 0 0
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+ 25 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+928-73-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.0305 0.0206 0.0000 N 0 0 0
+ -1.0837 0.6931 0.0000 C 0 0 0
+ 1.2572 0.6973 0.0000 N 0 0 0
+ -2.3663 -0.0145 0.0000 C 0 0 0
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+ 8 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3626-29-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 76 81 1 V2000
+ -6.8354 -0.4044 0.0224 N 0 0 0
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+ 51 75 1 0
+ 52 76 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+95741-56-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 42 1 V2000
+ -0.0775 0.7132 0.0051 C 0 0 0
+ -0.0775 -0.7135 0.0037 C 0 0 0
+ 1.3305 1.1602 0.0032 C 0 0 0
+ -1.2709 1.4057 0.0027 C 0 0 0
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+ -2.4889 0.7095 -0.0028 C 0 0 0
+ -1.2660 2.9127 0.0066 C 0 0 0
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+ -2.4889 -0.7096 0.0036 C 0 0 0
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+ 17 33 1 0
+ 18 34 1 0
+ 19 35 1 0
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+ 21 37 1 0
+ 22 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+61422-45-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 34 1 V2000
+ -1.4586 -0.4590 -0.0035 N 0 0 0
+ -2.5455 -1.2520 -0.0016 C 0 0 0
+ -1.5919 0.9111 -0.0029 C 0 0 0
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+ -3.9593 0.6089 0.0011 C 0 0 0
+ -2.9746 2.8032 0.0006 F 0 0 0
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+ 18 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+542-78-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 0.0000 -0.6796 0.0001 C 0 0 0
+ -1.1573 0.1905 0.4178 C 0 0 0
+ 1.1573 0.1904 -0.4179 C 0 0 0
+ -2.2126 0.1121 -0.1641 O 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 2 4 2 0
+ 3 5 2 0
+ 1 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109-77-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 6 1 V2000
+ 0.0000 -0.9774 0.0000 C 0 0 0
+ -1.2019 -0.1276 0.0000 C 0 0 0
+ 1.2019 -0.1276 0.0000 C 0 0 0
+ -2.1294 0.5283 0.0000 N 0 0 0
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+ -0.6513 -1.7070 0.0000 H 0 0 0
+ 0.6513 -1.7070 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 2 4 3 0
+ 3 5 3 0
+ 1 6 1 0
+ 1 7 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97-02-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 1.0082 -0.0524 -0.0114 C 0 0 0
+ -0.2502 -0.6201 0.0331 C 0 0 0
+ 1.1435 1.3280 -0.0843 C 0 0 0
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+ -1.2434 1.5591 -0.0675 C 0 0 0
+ -2.7215 -0.4277 0.0525 N 0 3 0
+ -3.7128 0.2795 0.0279 O 0 0 0
+ -2.8385 -1.6384 0.1160 O 0 5 0
+ -0.3522 -1.6509 0.0000 H 0 0 0
+ 0.1095 3.1644 0.0000 H 0 0 0
+ 3.2571 1.3029 0.0000 H 0 0 0
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+ -2.0874 2.1596 0.0000 H 0 0 0
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+ 2 5 2 0
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+ 11 12 2 0
+ 11 13 1 0
+ 6 10 2 0
+ 2 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+52547-00-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ -2.6611 -1.3201 -0.0755 C 0 0 0
+ -3.5356 -0.3467 -0.5012 C 0 0 0
+ -1.5586 -0.9588 0.5339 N 0 0 0
+ -2.9691 -2.7780 -0.3009 C 0 0 0
+ -3.1732 0.9484 -0.2470 C 0 0 0
+ -1.6536 0.7471 0.5610 S 0 0 0
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+ -3.9647 -2.5677 0.0000 H 0 0 0
+ -3.1794 -3.7736 0.0000 H 0 0 0
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+ 4 10 1 0
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+ 7 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+93-46-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 52 1 V2000
+ -5.3873 -0.1292 -0.4069 C 0 0 0
+ -5.4015 -1.2875 0.4106 C 0 0 0
+ -4.4526 0.8860 -0.1490 C 0 0 0
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+ 3.4229 0.6805 -0.5573 C 0 0 0
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+ 5.6024 -0.3284 -0.6427 C 0 0 0
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+ 28 48 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64188-66-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ -0.3148 1.1006 1.0904 C 0 0 0
+ -0.7265 -0.3782 1.1505 C 0 0 0
+ -1.2178 0.5136 0.0915 N 0 0 0
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+ 19 37 1 0
+ 19 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+434-13-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 67 70 1 V2000
+ 0.1989 -0.9610 0.4111 C 0 0 1
+ 1.4053 -0.9162 -0.5074 C 0 0 1
+ -0.6716 0.2787 0.0698 C 0 0 1
+ -0.7858 -2.1083 0.1601 C 0 0 0
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+ 26 67 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+384-22-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.1265 0.7256 0.0020 C 0 0 0
+ -0.9827 -0.3594 0.0013 C 0 0 0
+ 1.3648 0.5085 0.0008 C 0 0 0
+ -0.6381 2.0100 -0.0018 C 0 0 0
+ -0.4350 -1.7345 -0.0008 N 0 3 0
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+ 1.7321 -0.2126 1.1419 F 0 0 0
+ 1.7305 -0.2099 -1.1426 F 0 0 0
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+ 4 14 1 0
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+ 10 16 1 0
+ 13 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2438-88-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.1425 0.0002 0.0005 C 0 0 0
+ -0.4530 -1.1986 0.0351 C 0 0 0
+ -0.4523 1.1990 0.0359 C 0 0 0
+ -2.6205 0.0005 -0.0806 N 0 3 0
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+ -3.2864 -0.0022 0.9392 O 0 0 0
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+ 5 12 1 0
+ 7 13 1 0
+ 11 14 1 0
+ 14 15 1 0
+ 7 11 1 0
+ 15 16 1 0
+ 15 17 1 0
+ 15 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7422-80-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 29 1 V2000
+ 0.0000 -0.1681 -0.2799 N 0 0 0
+ -1.1786 0.5684 0.1960 C 0 0 0
+ 1.1786 0.5684 0.1960 C 0 0 0
+ 0.0000 -1.4476 0.4107 N 0 0 0
+ -2.4488 -0.1480 -0.2669 C 0 0 0
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+ 9 26 1 0
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+ 10 28 1 0
+ 10 29 1 0
+ 10 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+113600-15-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ 0.2095 0.6283 0.0061 C 0 0 0
+ 0.3012 -0.7955 0.0034 C 0 0 0
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+ 18 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+619-90-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -2.2076 -0.0257 0.0384 C 0 0 0
+ -1.6539 -1.2487 -0.2900 C 0 0 0
+ -1.4062 0.9843 0.5376 C 0 0 0
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+ 13 22 1 0
+ 13 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+83-75-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 57 60 1 V2000
+ -0.5038 0.3270 -0.2465 C 0 0 1
+ -1.9611 -0.1134 -0.3995 C 0 0 1
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+ -2.6841 -0.3903 2.3681 C 0 0 0
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+ 29 56 1 0
+ 29 57 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+92-66-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -1.1846 0.0001 -0.0014 C 0 0 0
+ -2.6685 0.0002 -0.0017 C 0 0 0
+ -0.4855 1.1337 -0.4106 C 0 0 0
+ -0.4856 -1.1319 0.4137 C 0 0 0
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+ 10 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+101-61-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 42 1 V2000
+ 1.2304 -1.3242 0.0000 C 0 0 0
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+ -3.4897 0.2733 -0.0002 C 0 0 0
+ 5.2280 1.5030 -1.2687 C 0 0 0
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+ -4.6298 1.0801 -0.0003 N 0 0 0
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+ -5.2276 1.5034 -1.2691 C 0 0 0
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+ -5.5452 1.0545 0.0000 H 0 0 0
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+ 19 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+9041-93-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+367376 1 V2000
+ -29.5563 1.1748 -2.5428 C 0 0 1
+ -29.0346 2.3221 -3.4103 C 0 0 1
+ -30.2874 1.7083 -1.4370 O 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112-57-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 35 1 V2000
+ 0.0000 -0.4124 -0.0045 N 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+599-07-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 82 86 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78113-36-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+140140 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3228-99-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ -1.2885 -0.9705 0.0000 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1141-35-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ 0.7256 0.0129 -0.0024 C 0 0 0
+ -0.7523 0.0106 -0.0019 C 0 0 0
+ 1.4743 1.0866 -0.0019 N 0 0 0
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+ 9 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3096-52-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -0.4005 -0.7480 -0.0006 C 0 0 0
+ -1.8862 -0.7111 -0.0005 C 0 0 0
+ 0.0813 0.5718 -0.0001 C 0 0 0
+ 0.4993 -1.8042 0.0040 C 0 0 0
+ -2.3019 0.6305 0.0002 C 0 0 0
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+ -3.6582 0.9355 0.0001 C 0 0 0
+ -4.1866 -1.4044 -0.0013 C 0 0 0
+ -1.0587 2.6955 0.0012 O 0 0 0
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+ -4.5949 -0.0847 -0.0006 C 0 0 0
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+ 4 18 1 0
+ 6 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+422-56-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ -0.2036 -0.6335 0.1629 C 0 0 0
+ -1.5296 0.0695 -0.1345 C 0 0 0
+ 0.9355 0.1075 -0.5401 C 0 0 0
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+ 0.0760 0.5977 0.0000 H 0 0 0
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+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95331-48-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ -0.6453 -0.5118 0.0895 C 0 0 0
+ -1.9382 0.1889 0.0093 C 0 0 0
+ 0.4736 0.1605 0.2146 C 0 0 0
+ -0.6519 -1.9854 0.0310 C 0 0 0
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+ -0.6313 2.3397 0.2137 C 0 0 0
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+ -3.0579 -1.9526 -0.1778 C 0 0 0
+ -4.3295 0.2616 -0.1914 C 0 0 0
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+ 20 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+958-93-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 39 1 V2000
+ -1.2459 -0.1320 0.0593 N 0 0 0
+ -1.7425 -1.3862 -0.2758 C 0 0 0
+ -1.4154 0.9934 -0.8632 C 0 0 0
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+ -5.1547 2.2059 -0.7284 S 0 0 0
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+ 19 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+67151-57-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -1.6491 0.6837 -0.4400 C 0 0 0
+ -2.6601 -0.2527 -0.2573 C 0 0 0
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+ -3.2484 2.4536 -0.1884 C 0 0 0
+ -0.8568 3.0604 -0.6026 C 0 0 0
+ -4.2499 1.5188 0.0039 C 0 0 0
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+ -0.1292 -0.3129 1.4201 O 0 5 0
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+ 20 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+94-62-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 42 1 V2000
+ -4.9136 0.4820 0.1881 C 0 0 0
+ -4.9902 -0.8971 -0.0139 C 0 0 0
+ -3.6835 1.1083 0.2184 C 0 0 0
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+ 21 39 1 0
+ 21 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+125279-82-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -2.1570 0.0025 0.0072 C 0 0 0
+ -1.7971 -1.3314 0.0531 C 0 0 0
+ -1.1841 0.9807 -0.0881 C 0 0 0
+ -3.5862 0.3841 0.0541 N 0 3 0
+ -0.4638 -1.6905 0.0038 C 0 0 0
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+ -3.9045 1.5591 0.0138 O 0 0 0
+ -4.4441 -0.4768 0.1331 O 0 5 0
+ 0.5139 -0.7113 -0.0919 C 0 0 0
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+ 4.8699 1.1253 -0.3965 C 0 0 0
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+ 11 19 1 0
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+ 12 21 1 0
+ 13 22 1 0
+ 13 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5234-06-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -1.9553 0.6210 0.0016 C 0 0 0
+ -2.0842 -0.7909 -0.0046 C 0 0 0
+ -0.6760 1.1964 0.0658 C 0 0 0
+ -3.1116 1.4188 -0.0506 C 0 0 0
+ -0.9295 -1.5902 0.0534 C 0 0 0
+ -3.3653 -1.3649 -0.0684 C 0 0 0
+ 0.4251 0.3898 0.1211 C 0 0 0
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+ 14 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3074-03-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ 0.2581 0.4709 -0.0036 C 0 0 0
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+ 1 2 2 0
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+ 7 12 1 0
+ 8 13 2 0
+ 9 14 1 0
+ 11 15 1 0
+ 12 16 2 0
+ 14 17 2 0
+ 15 18 2 0
+ 5 7 1 0
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+ 13 16 1 0
+ 17 18 1 0
+ 4 19 1 0
+ 6 20 1 0
+ 8 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+ 17 27 1 0
+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+621-90-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 0.9320 0.4625 -0.0013 C 0 0 0
+ -0.4241 0.6124 -0.0015 N 0 0 0
+ 1.7621 1.5887 -0.0014 C 0 0 0
+ 1.4963 -0.8180 0.0047 C 0 0 0
+ -1.1879 -0.4271 -0.0014 N 0 0 0
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+ 2.8645 -0.9651 0.0048 C 0 0 0
+ -2.5468 -0.2769 -0.0016 C 0 0 0
+ 3.6871 0.1581 -0.0011 C 0 0 0
+ -3.3773 -1.4006 -0.0015 C 0 0 0
+ -3.1120 1.0013 0.0040 C 0 0 0
+ 5.0711 0.0051 -0.0010 N 0 0 0
+ -4.7474 -1.2413 -0.0017 C 0 0 0
+ -4.4834 1.1450 0.0037 C 0 0 0
+ 5.6598 -1.3364 -0.0008 C 0 0 0
+ -5.2998 0.0273 -0.0020 C 0 0 0
+ 1.3471 2.5402 0.0000 H 0 0 0
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+ 3.2838 -1.9147 0.0000 H 0 0 0
+ -2.9642 -2.3529 0.0000 H 0 0 0
+ -2.5009 1.8404 0.0000 H 0 0 0
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+ -5.3656 -2.0752 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 11 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 15 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+63104-32-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.4580 -0.3236 -0.0015 C 0 0 0
+ -1.8127 0.0520 -0.0013 C 0 0 0
+ 0.5419 0.6656 -0.0002 C 0 0 0
+ -0.0978 -1.7422 0.0030 C 0 0 0
+ -2.1535 1.4244 0.0003 C 0 0 0
+ -2.8227 -0.9360 -0.0021 C 0 0 0
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+ 0.1782 2.0253 0.0018 C 0 0 0
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+ -1.1673 -2.7406 0.0077 C 0 0 0
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+ -3.5058 1.7866 0.0006 C 0 0 0
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+ -4.1598 -0.5329 -0.0019 C 0 0 0
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+ 1.4941 -3.1346 0.0000 H 0 0 0
+ -0.9278 -3.7674 0.0000 H 0 0 0
+ -1.3784 3.4193 0.0000 H 0 0 0
+ -3.7783 2.8051 0.0000 H 0 0 0
+ -3.2219 -3.0805 0.0000 H 0 0 0
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+ -5.4966 1.0991 0.0000 H 0 0 0
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+ 5.5963 -0.8923 0.0000 H 0 0 0
+ 1 2 2 0
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+ 17 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+ 20 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+110-97-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 2.4257 -0.1330 -0.3356 C 0 0 0
+ 1.1675 0.7200 -0.1616 C 0 0 0
+ 3.6416 0.7803 -0.5039 C 0 0 0
+ 2.6053 -0.9576 0.8175 O 0 0 0
+ 0.0000 -0.1569 0.0000 N 0 0 0
+ -1.1675 0.7200 0.1615 C 0 0 0
+ -2.4257 -0.1329 0.3356 C 0 0 0
+ -3.6416 0.7804 0.5038 C 0 0 0
+ -2.6053 -0.9577 -0.8174 O 0 0 0
+ 1.5000 -0.7592 0.0000 H 0 0 0
+ 1.8926 1.5704 0.0000 H 0 0 0
+ 0.4021 1.5343 0.0000 H 0 0 0
+ 4.3128 -0.1133 0.0000 H 0 0 0
+ 4.5352 1.4515 0.0000 H 0 0 0
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+ -0.4021 1.5343 0.0000 H 0 0 0
+ -1.8926 1.5704 0.0000 H 0 0 0
+ -1.5000 -0.7591 0.0000 H 0 0 0
+ -2.9704 1.6740 0.0000 H 0 0 0
+ -4.5352 1.4516 0.0000 H 0 0 0
+ -4.3128 -0.1132 0.0000 H 0 0 0
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+ 5 17 1 0
+ 6 18 1 0
+ 6 19 1 0
+ 7 20 1 0
+ 8 21 1 0
+ 8 22 1 0
+ 8 23 1 0
+ 9 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+25953-06-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 29 1 V2000
+ -2.5053 0.5679 -0.0642 C 0 0 0
+ -3.1340 1.7980 -0.0935 N 0 0 0
+ -1.3684 0.3988 0.7212 C 0 0 0
+ -3.0253 -0.4891 -0.8201 C 0 0 0
+ -4.3765 2.0036 0.6550 C 0 0 0
+ -2.5582 2.8966 -0.8731 C 0 0 0
+ -0.7319 -0.8254 0.7590 C 0 0 0
+ -2.4352 -1.7106 -0.8156 C 0 0 0
+ -4.0497 2.2374 2.1313 C 0 0 0
+ -2.9159 2.7163 -2.3497 C 0 0 0
+ -1.2729 -1.9310 -0.0367 C 0 0 0
+ 0.3744 -1.0023 1.5194 O 0 0 0
+ -0.6858 -3.1214 -0.0237 N 0 0 0
+ -1.1435 -4.0335 -0.6887 O 0 0 0
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+ -0.8428 1.1358 0.0000 H 0 0 0
+ -3.9305 -0.4859 0.0000 H 0 0 0
+ -5.0759 2.5783 0.0000 H 0 0 0
+ -4.7505 1.1793 0.0000 H 0 0 0
+ -1.6655 2.7468 0.0000 H 0 0 0
+ -2.6938 3.7916 0.0000 H 0 0 0
+ -2.9860 -2.4290 0.0000 H 0 0 0
+ -3.5230 1.5012 0.0000 H 0 0 0
+ -3.3135 2.7641 0.0000 H 0 0 0
+ -4.5764 2.9736 0.0000 H 0 0 0
+ -3.3233 3.5246 0.0000 H 0 0 0
+ -3.7242 2.3089 0.0000 H 0 0 0
+ -2.5085 1.9080 0.0000 H 0 0 0
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+ 9 23 1 0
+ 9 24 1 0
+ 9 25 1 0
+ 10 26 1 0
+ 10 27 1 0
+ 10 28 1 0
+ 12 29 1 0
+ 15 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+150-78-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -1.3841 -0.2565 0.0021 C 0 0 0
+ -0.6905 -1.4578 0.0015 C 0 0 0
+ -0.6908 0.9445 0.0016 C 0 0 0
+ -2.7440 -0.2565 -0.0026 O 0 0 0
+ 0.6905 -1.4578 0.0005 C 0 0 0
+ 0.6908 0.9445 0.0006 C 0 0 0
+ -3.1570 1.1115 -0.0007 C 0 0 0
+ 1.3841 -0.2565 0.0001 C 0 0 0
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+ 3.1570 1.1115 -0.0011 C 0 0 0
+ -1.2105 -2.3585 0.0000 H 0 0 0
+ -1.2109 1.8452 0.0000 H 0 0 0
+ 1.2105 -2.3585 0.0000 H 0 0 0
+ 1.2109 1.8452 0.0000 H 0 0 0
+ -2.1613 1.4121 0.0000 H 0 0 0
+ -3.4576 2.1072 0.0000 H 0 0 0
+ -4.1527 0.8109 0.0000 H 0 0 0
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+ 5 13 1 0
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+ 7 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 10 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6201-87-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -2.3233 0.2999 0.0610 S 0 0 0
+ -2.2463 1.5153 0.7932 O 0 0 0
+ -3.1692 -0.7977 0.3756 O 0 0 0
+ -2.6755 0.6979 -1.3652 O 0 0 0
+ -0.6855 -0.3494 0.0375 C 0 0 0
+ 0.4000 0.5129 0.0215 C 0 0 0
+ -0.4863 -1.7154 0.0407 C 0 0 0
+ 0.2020 1.8558 0.0240 O 0 0 0
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+ 0.8028 -2.2374 0.0227 C 0 0 0
+ 2.8615 0.9052 -0.0142 C 0 0 0
+ 1.8963 -1.3889 0.0013 C 0 0 0
+ 0.9948 -3.6238 0.0262 N 0 0 0
+ 2.6953 2.1029 0.1058 O 0 0 0
+ 4.1056 0.4093 -0.1633 O 0 0 0
+ -3.3643 1.4762 0.0000 H 0 0 0
+ -1.3039 -2.3571 0.0000 H 0 0 0
+ 0.0504 2.8840 0.0000 H 0 0 0
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+ 10 12 1 0
+ 4 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 12 19 1 0
+ 13 20 1 0
+ 13 21 1 0
+ 15 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2402-77-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ 0.0848 0.7252 0.0027 C 0 0 0
+ 0.1846 -0.6563 0.0003 C 0 0 0
+ 1.2445 1.4856 0.0028 C 0 0 0
+ -1.4713 1.4946 -0.0015 Cl 0 0 0
+ 1.3644 -1.2468 -0.0020 N 0 0 0
+ -1.2585 -1.6214 0.0008 Cl 0 0 0
+ 2.4654 0.8276 0.0004 C 0 0 0
+ 2.4868 -0.5537 -0.0020 C 0 0 0
+ 1.1998 2.5241 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 5 8 1 0
+ 7 8 2 0
+ 3 9 1 0
+ 7 10 1 0
+ 8 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98-37-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -2.0094 0.0616 -0.0746 S 0 0 0
+ -2.5217 -1.0761 -0.7546 O 0 0 0
+ -2.2278 1.4137 -0.4535 O 0 0 0
+ -2.5105 -0.0525 1.3580 O 0 0 0
+ -0.2604 -0.1491 -0.0392 C 0 0 0
+ 0.5675 0.9577 -0.0368 C 0 0 0
+ 0.2804 -1.4211 -0.0080 C 0 0 0
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+ 2.4889 -0.4889 0.0175 C 0 0 0
+ 3.8384 -0.6563 0.0453 O 0 0 0
+ -3.5214 -0.2827 0.0000 H 0 0 0
+ 0.1591 1.9107 0.0000 H 0 0 0
+ -0.3443 -2.2486 0.0000 H 0 0 0
+ 2.0550 -2.5482 0.0000 H 0 0 0
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+ 9 11 1 0
+ 4 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+ 10 18 1 0
+ 12 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+22224-92-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 41 1 V2000
+ 1.8334 -0.2048 -0.0347 P 0 0 0
+ 1.0220 0.7052 1.0168 O 0 0 0
+ 3.4866 0.0070 0.1988 N 0 0 0
+ 1.4535 -1.7531 0.1905 O 0 0 0
+ 1.4746 0.1957 -1.4135 O 0 0 0
+ -0.2970 0.5788 0.7103 C 0 0 0
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+ -1.0394 -0.4570 1.2576 C 0 0 0
+ -0.9002 1.4893 -0.1452 C 0 0 0
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+ 4.7710 1.6244 -1.1169 C 0 0 0
+ 1.5949 -3.9511 -0.8039 C 0 0 0
+ -2.3789 -0.5863 0.9471 C 0 0 0
+ -2.2392 1.3620 -0.4570 C 0 0 0
+ -2.9825 0.3214 0.0863 C 0 0 0
+ -3.1855 -1.7116 1.5424 C 0 0 0
+ -4.6912 0.1572 -0.3113 S 0 0 0
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+ -2.3778 -2.2906 0.0000 H 0 0 0
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+ -5.0319 2.5563 0.0000 H 0 0 0
+ -5.8761 1.4327 0.0000 H 0 0 0
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+ 17 36 1 0
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+ 17 38 1 0
+ 19 39 1 0
+ 19 40 1 0
+ 19 41 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+399-10-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 0.5322 1.2072 -0.0038 C 0 0 0
+ -0.6955 0.4125 -0.0034 C 0 0 0
+ 0.4703 2.4231 -0.0002 O 0 0 0
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+ 3.0222 1.2908 -0.0029 C 0 0 0
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+ -3.1329 0.2281 0.0015 C 0 0 0
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+ -4.3802 0.8611 0.0060 C 0 0 0
+ -3.0660 -1.1694 -0.0084 C 0 0 0
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+ -5.5331 0.1047 0.0064 C 0 0 0
+ -4.2279 -1.9114 -0.0079 C 0 0 0
+ 5.5171 -1.3421 0.0012 F 0 0 0
+ -5.4585 -1.2772 0.0024 C 0 0 0
+ -0.6427 -0.6253 0.0000 H 0 0 0
+ -1.9507 2.0652 0.0000 H 0 0 0
+ 2.9727 2.3287 0.0000 H 0 0 0
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+ -4.4378 1.8986 0.0000 H 0 0 0
+ -2.1430 -1.6468 0.0000 H 0 0 0
+ -6.4604 0.5735 0.0000 H 0 0 0
+ -4.1799 -2.9494 0.0000 H 0 0 0
+ -6.3308 -1.8418 0.0000 H 0 0 0
+ 2 1 1 0
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+ 12 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+619-24-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.8187 0.1750 -0.0033 C 0 0 0
+ -0.3411 -0.5714 -0.0029 C 0 0 0
+ 0.7556 1.5574 -0.0010 C 0 0 0
+ 2.1337 -0.5041 -0.0001 N 0 3 0
+ -1.5811 0.0710 0.0000 C 0 0 0
+ -0.4693 2.2003 0.0018 C 0 0 0
+ 3.1588 0.1537 -0.0005 O 0 0 0
+ 2.1908 -1.7208 0.0030 O 0 5 0
+ -1.6374 1.4660 0.0023 C 0 0 0
+ -2.7894 -0.6975 0.0000 C 0 0 0
+ -3.7479 -1.3072 0.0000 N 0 0 0
+ -0.2924 -1.6078 0.0000 H 0 0 0
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+ -0.5097 3.2370 0.0000 H 0 0 0
+ -2.5555 1.9494 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
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+ 10 11 3 0
+ 6 9 1 0
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+ 3 13 1 0
+ 6 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+585-71-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.4363 1.0736 -0.1247 C 0 0 0
+ -1.8089 -0.3339 -0.1382 Br 0 0 0
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+ 3 13 1 0
+ 5 14 1 0
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+ 7 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+103-76-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ 0.1962 0.1569 0.0004 N 0 0 0
+ -0.4558 -1.0033 -0.6195 C 0 0 0
+ -0.7378 1.2835 -0.1166 C 0 0 0
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+ 9 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78967-07-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 44 1 V2000
+ 0.7913 0.9411 0.4299 C 0 0 0
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+ 25 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+112022-08-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 43 1 V2000
+ -0.9538 0.5879 0.1524 C 0 0 0
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+ 23 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13674-87-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 34 1 V2000
+ 0.0113 -0.5383 -0.7608 P 0 0 0
+ 1.4078 -1.0725 -1.3578 O 0 0 0
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+ 14 34 1 0
+ 14 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+107210-39-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 70 72 1 V2000
+ 0.4760 0.6800 -0.5135 C 0 0 0
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+ 36 70 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+142713-64-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ -3.3702 0.0751 -0.5310 C 0 0 0
+ -3.8361 0.4369 0.7298 C 0 0 0
+ -2.2060 -0.6662 -0.6493 C 0 0 0
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+ 15 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2277-92-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 1.7074 0.0804 -0.2832 C 0 0 0
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+ 9 12 1 0
+ 19 20 2 0
+ 5 23 1 0
+ 8 24 1 0
+ 12 25 1 0
+ 16 26 1 0
+ 18 27 1 0
+ 20 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7473-93-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 0.6511 -0.3320 -0.0020 C 0 0 0
+ -0.6088 0.1551 0.0028 C 0 0 0
+ 1.7964 0.5910 -0.0140 C 0 0 0
+ -1.7473 -0.7624 0.0147 C 0 0 0
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+ 2.6636 2.8324 -0.0375 C 0 0 0
+ -4.2160 -1.1022 0.0313 C 0 0 0
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+ -4.6345 1.6407 0.0246 C 0 0 0
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+ 18 29 1 0
+ 19 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+51940-44-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 41 1 V2000
+ 0.3191 0.5024 0.0570 C 0 0 0
+ 0.7317 -0.8442 0.1201 C 0 0 0
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+ -0.9784 0.7712 0.1522 N 0 0 0
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+ -3.1966 0.1119 0.3985 N 0 0 0
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+ -2.6268 1.0240 0.0000 H 0 0 0
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+ -6.3923 -1.2431 0.0000 H 0 0 0
+ -5.3370 -1.9120 0.0000 H 0 0 0
+ -4.8033 1.9199 0.0000 H 0 0 0
+ -6.0410 1.3404 0.0000 H 0 0 0
+ -6.8487 -0.3797 0.0000 H 0 0 0
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+ 18 34 1 0
+ 20 35 1 0
+ 20 36 1 0
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+ 21 38 1 0
+ 22 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+532-32-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ -1.9114 0.0615 -0.0275 C 0 0 0
+ -2.7591 -0.9348 0.4742 C 0 0 0
+ -0.6725 -0.2956 -0.5767 C 0 0 0
+ -2.3207 1.4687 0.0161 C 0 0 0
+ -2.3685 -2.2557 0.4238 C 0 0 0
+ -0.2986 -1.6211 -0.6187 C 0 0 0
+ -1.5083 2.4167 -0.4640 O 0 0 0
+ -3.5066 1.8046 0.5362 O 0 0 0
+ -1.1428 -2.5991 -0.1204 C 0 0 0
+ 9.4839 0.2885 0.1740 Na 0 3 0
+ -3.7070 -0.7340 0.0000 H 0 0 0
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+ -3.0487 -2.9458 0.0000 H 0 0 0
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+ 5 9 2 0
+ 6 9 1 0
+ 2 11 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 9 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2255-17-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ -0.1976 0.3959 0.8090 C 0 0 0
+ -1.5032 0.6382 1.0981 O 0 0 0
+ 0.5113 1.2773 0.0060 C 0 0 0
+ 0.4302 -0.7305 1.3212 C 0 0 0
+ -2.3746 -0.0736 -0.0535 P 0 0 0
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+ -2.9322 -2.2367 -1.0406 C 0 0 0
+ -4.0795 1.6695 0.0841 C 0 0 0
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+ 4.1838 -1.3135 -0.7932 O 0 0 0
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+ 0.1768 2.1821 0.0000 H 0 0 0
+ -0.1320 -1.5145 0.0000 H 0 0 0
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+ 14 28 1 0
+ 14 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1212-29-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 41 1 V2000
+ 2.4267 0.2113 -0.2117 C 0 0 0
+ 1.1628 0.9438 -0.1015 N 0 0 0
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+ 16 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+159092-73-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -0.1728 0.5051 -0.0052 C 0 0 0
+ 0.2009 -0.8579 -0.0023 C 0 0 0
+ 0.8809 1.5241 -0.0178 C 0 0 0
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+ -4.2343 1.4158 0.0401 O 0 5 0
+ -1.8077 1.8583 0.0000 H 0 0 0
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+ -0.4168 3.2038 0.0000 H 0 0 0
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+ 14 27 1 0
+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+102-96-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.9917 0.2591 -0.0009 C 0 0 0
+ -0.4510 0.5810 0.0001 C 0 0 0
+ 1.9381 1.2841 0.0004 C 0 0 0
+ 1.4128 -1.0714 0.0028 C 0 0 0
+ -1.3479 -0.3952 -0.0012 C 0 0 0
+ 3.2835 0.9769 -0.0005 C 0 0 0
+ 2.7607 -1.3651 0.0019 C 0 0 0
+ -2.7927 -0.0728 -0.0003 N 0 3 0
+ 3.6943 -0.3438 -0.0027 C 0 0 0
+ -3.1574 1.0893 0.0016 O 0 0 0
+ -3.6167 -0.9697 -0.0014 O 0 5 0
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+ 3 13 1 0
+ 4 14 1 0
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+ 7 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1689-84-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 0.0000 -2.1793 -0.0036 C 0 0 0
+ -1.2093 -1.4785 -0.0026 C 0 0 0
+ 1.2091 -1.4788 -0.0029 C 0 0 0
+ -0.0001 -3.6113 0.0005 C 0 0 0
+ -1.2050 -0.1004 -0.0009 C 0 0 0
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+ -0.0001 -4.7473 0.0039 N 0 0 0
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+ -2.8404 0.8489 0.0004 Br 0 0 0
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+ 0.0002 2.9935 0.0000 H 0 0 0
+ 1 2 1 0
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+ 5 8 1 0
+ 5 9 1 0
+ 6 10 1 0
+ 8 11 1 0
+ 6 8 2 0
+ 2 12 1 0
+ 3 13 1 0
+ 11 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+35142-06-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 40 1 V2000
+ 0.0327 0.6271 0.0584 C 0 0 0
+ -0.7343 -0.5560 0.0913 C 0 0 0
+ 1.4936 0.5180 0.0088 C 0 0 0
+ -0.6030 1.8762 0.0675 C 0 0 0
+ -2.1466 -0.4628 0.1406 C 0 0 0
+ -0.0927 -1.8113 0.0744 C 0 0 0
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+ -1.9912 1.9476 0.1098 C 0 0 0
+ -0.1001 3.1427 0.0413 O 0 0 0
+ -2.7538 0.7898 0.1542 C 0 0 0
+ -2.9670 -1.6824 0.1768 C 0 0 0
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+ -2.3593 3.2639 0.1093 O 0 0 0
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+ -2.7652 -2.5257 1.0288 O 0 0 0
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+ -4.7534 -3.0698 -0.6992 C 0 0 0
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+ -0.4713 4.7322 0.0000 H 0 0 0
+ -1.8540 4.7991 0.0000 H 0 0 0
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+ -5.6190 -2.4875 0.0000 H 0 0 0
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+ 20 31 1 0
+ 22 32 1 0
+ 22 33 1 0
+ 22 34 1 0
+ 23 35 1 0
+ 23 36 1 0
+ 23 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+148193-32-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.8257 0.5023 0.0015 C 0 0 0
+ 0.2054 -0.7683 0.0003 C 0 0 0
+ 2.2774 0.4204 0.0012 C 0 0 0
+ -0.0267 1.6286 -0.0026 C 0 0 0
+ -1.1662 -0.9103 0.0004 C 0 0 0
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+ -1.9596 0.2064 0.0017 C 0 0 0
+ 4.3937 1.1496 0.0013 C 0 0 0
+ -3.4334 0.0694 0.0013 N 0 3 0
+ -4.1374 1.0633 0.0024 O 0 0 0
+ -3.9421 -1.0373 -0.0002 O 0 5 0
+ 0.3815 2.5877 0.0000 H 0 0 0
+ -1.5959 -1.8599 0.0000 H 0 0 0
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+ 11 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+84987-77-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 1.8255 0.4351 -0.1049 C 0 0 0
+ 0.4929 -0.0333 -0.6302 C 0 0 0
+ 2.7242 -0.4412 0.2801 C 0 0 0
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+ 8 9 1 0
+ 2 10 1 0
+ 2 11 1 0
+ 3 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2154-68-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ 1.3363 -0.4166 -0.5907 N 0 0 0
+ -0.0255 -0.8883 -0.2793 C 0 0 0
+ 1.5567 0.8731 0.0976 C 0 0 0
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+ 12 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+81-49-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.2481 1.0455 0.1520 C 0 0 0
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+ 13 22 1 0
+ 15 23 1 0
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+ 18 25 1 0
+ 19 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+700-00-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -2.5239 -1.4542 0.0007 N 0 0 0
+ -1.6317 -0.3962 0.0016 C 0 0 0
+ -0.2453 -0.6250 0.0006 C 0 0 0
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+ 11 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+933-78-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.9278 -0.4517 0.0022 C 0 0 0
+ -0.0498 -1.5266 0.0019 C 0 0 0
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+ 6 12 1 0
+ 7 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+14692-41-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ 0.5899 -0.6387 -0.0010 C 0 0 0
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+ 14 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96563-07-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+67392-87-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 57 63 1 V2000
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+ 25 57 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+110417-88-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+123125 1 V2000
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+ 55123 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+19331-27-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ -0.0772 0.9076 0.0035 C 0 0 0
+ -0.7884 -0.3150 0.0016 C 0 0 0
+ 1.3008 0.9497 0.0031 C 0 0 0
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+ 5 8 2 0
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+ 3 14 1 0
+ 6 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146795-45-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ -1.6996 -0.1906 0.0820 C 0 0 0
+ -2.9072 0.5928 0.0075 C 0 0 0
+ -0.3732 0.4448 0.1325 C 0 0 0
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+ 16 26 1 0
+ 17 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+716-53-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -1.2047 1.2851 -0.0028 C 0 0 0
+ -1.2053 -0.1811 -0.0020 C 0 0 0
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+ 14 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2675-77-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -1.0822 0.8639 0.0016 C 0 0 0
+ -1.2893 -0.5082 0.0005 C 0 0 0
+ 0.2088 1.3704 0.0017 C 0 0 0
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+ 12 18 1 0
+ 12 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+135086-91-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 38 1 V2000
+ -3.3990 -0.5778 -0.0011 C 0 0 0
+ -4.8692 -0.5588 -0.0010 C 0 0 0
+ -2.9887 0.7544 0.0001 C 0 0 0
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+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+439-14-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ 0.1960 1.0813 -0.4812 C 0 0 0
+ -0.3408 -0.2552 -0.1808 C 0 0 0
+ 1.5882 1.3700 -0.0652 C 0 0 0
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+ 19 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+38965-71-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ 0.5630 -0.7743 -0.0413 C 0 0 0
+ -0.5978 0.0266 -0.0284 C 0 0 0
+ 1.8726 -0.1166 -0.0090 C 0 0 0
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+ 23 32 1 0
+ 24 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13523-75-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 32 1 V2000
+ 2.2794 -1.1911 -0.1182 N 0 0 0
+ 1.1382 -0.8568 0.6227 N 0 0 0
+ 3.4151 -0.3805 -0.0552 C 0 0 0
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+ 5.6646 1.2259 0.0687 C 0 0 0
+ -3.6841 0.3139 0.6485 C 0 0 0
+ -4.8469 0.5229 -0.2870 C 0 0 0
+ -3.9973 -0.7751 1.5833 N 0 0 0
+ -5.5589 -0.4074 -0.5830 O 0 0 0
+ -5.0918 1.7424 -0.7913 O 0 0 0
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+ -3.3783 -1.4171 0.0000 H 0 0 0
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+ 15 30 1 0
+ 15 31 1 0
+ 17 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+940-14-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -1.2956 -0.0276 0.0037 C 0 0 0
+ -0.7914 -1.3153 0.0030 C 0 0 0
+ -0.4349 1.0544 0.0027 C 0 0 0
+ -2.7592 0.1927 -0.0007 N 0 3 0
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+ 11 17 1 0
+ 12 18 1 0
+ 12 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1679-02-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 46 1 V2000
+ -5.8898 -1.5254 0.0000 C 0 0 0
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+ 24 41 1 0
+ 24 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2998-23-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 2.1018 -0.0655 -0.0011 C 0 0 0
+ 0.8781 0.4999 0.0003 O 0 0 0
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+ 10 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+18774-09-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.7417 -0.9433 -0.0250 C 0 0 0
+ -0.7422 -0.9429 -0.0244 C 0 0 0
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+ 16 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+159394-72-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 1.2787 -0.5548 0.0073 C 0 0 0
+ 2.2555 -1.5538 0.0080 C 0 0 0
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+ 16 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+10549-22-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ -0.3005 0.0002 0.0038 C 0 0 0
+ -1.7819 0.0001 -0.0046 C 0 0 0
+ 0.3822 1.2009 0.1610 C 0 0 0
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+ 16 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99346-50-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ -6.7372 -1.0000 -0.1664 N 0 0 0
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+ 15 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+83053-60-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 46 1 V2000
+ 0.8065 -0.1799 0.0025 C 0 0 0
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+ 23 42 1 0
+ 23 43 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7433-46-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ -0.1075 0.0221 -0.0009 C 0 0 0
+ -1.2722 0.7003 0.0009 N 0 0 0
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+ 5 11 1 0
+ 6 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2381-31-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.5586 -0.1561 -0.0021 C 0 0 0
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+ 15 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+ 19 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92-36-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ -0.4156 -0.0223 -0.0009 C 0 0 0
+ -1.8918 0.0365 -0.0003 C 0 0 0
+ 0.4498 0.9686 0.0001 N 0 0 0
+ 0.6495 -1.4576 0.0049 S 0 0 0
+ -2.5428 1.2719 0.0009 C 0 0 0
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+ 11 22 1 0
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+ 16 25 1 0
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+ 17 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7156-07-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 25 1 V2000
+ -0.0763 0.0000 0.1015 C 0 0 0
+ 0.6717 -1.1701 0.1850 C 0 0 0
+ 0.6701 1.1713 0.1836 C 0 0 0
+ -1.4732 -0.0010 -0.0590 C 0 0 0
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+ -2.1236 -1.2437 -0.1362 C 0 0 0
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+ -1.3819 2.3813 -0.0425 C 0 0 0
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+ -3.1638 -1.2942 0.0000 H 0 0 0
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+ 11 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-67-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.0471 -1.3815 -0.0021 C 0 0 0
+ -1.1727 -0.7318 -0.0016 C 0 0 0
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+ 8 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+108283-47-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ 0.6743 -0.5467 0.0113 C 0 0 0
+ -0.7594 -0.7066 0.4473 C 0 0 0
+ 1.3660 0.5471 0.3672 O 0 0 0
+ 1.2025 -1.4055 -0.6546 O 0 0 0
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+ -4.3665 1.5677 0.1317 N 0 5 0
+ -0.5221 0.2729 0.0000 H 0 0 0
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+ 11 26 1 0
+ 11 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109143-17-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -1.5771 -0.0078 -0.1632 C 0 0 0
+ -1.9102 0.3923 1.1418 C 0 0 0
+ -0.2400 -0.1495 -0.5101 C 0 0 0
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+ 17 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55-31-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 27 1 V2000
+ -2.4905 0.1270 -0.3925 C 0 0 0
+ -3.2220 -0.7468 0.3908 C 0 0 0
+ -1.3548 -0.3117 -1.0466 C 0 0 0
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+ 13 27 1 0
+ 14 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+118745-11-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -2.8637 0.1941 -0.0004 C 0 0 0
+ -4.2538 0.0492 -0.0011 N 0 0 0
+ -2.2992 1.4647 0.0014 C 0 0 0
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+ 17 30 1 0
+ 18 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+833-50-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -0.2755 0.0136 -0.0025 C 0 0 0
+ -1.7537 0.0121 -0.0023 C 0 0 0
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+ -4.5229 0.0092 -0.0010 C 0 0 0
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+ 15 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+55-86-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 0.0000 -0.5252 -0.3619 N 0 0 0
+ -1.1786 0.2700 0.0079 C 0 0 0
+ 1.1786 0.2699 0.0079 C 0 0 0
+ -0.0001 -1.7094 0.5073 C 0 0 0
+ -2.4488 -0.5033 -0.3518 C 0 0 0
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+ -3.8953 0.4726 0.1021 Cl 0 0 0
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+ -0.4290 1.0959 0.0000 H 0 0 0
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+ 6 18 1 0
+ 6 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+117-84-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 66 66 1 V2000
+ 0.7153 -2.8417 -0.1424 C 0 0 0
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+ 28 66 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4075-79-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ -0.8106 0.0999 -0.1947 C 0 0 0
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+ 15 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+66-27-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.3387 0.0068 -0.0906 S 0 0 0
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+ 6 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4514-19-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.2058 -0.4130 -0.0016 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55268-74-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 50 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+61064-66-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -0.5927 -0.3238 -0.0009 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-51-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.4382 -0.1911 -0.2525 C 0 0 0
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+ 8 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+22433-76-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -1.0864 0.4966 -0.2426 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2519-30-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 76 76 1 V2000
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+ 41 75 1 0
+ 51 76 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+121-44-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ 0.0005 -0.0041 0.0158 N 0 0 0
+ 1.2030 -0.6428 0.5673 C 0 0 0
+ -1.1526 -0.7274 0.5680 C 0 0 0
+ -0.0481 1.3549 0.5715 C 0 0 0
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+ 6 17 1 0
+ 6 18 1 0
+ 6 19 1 0
+ 7 20 1 0
+ 7 21 1 0
+ 7 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+81316-80-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ -1.0038 0.3228 0.0161 C 0 0 0
+ -0.3472 -0.9117 -0.0258 C 0 0 0
+ -0.1059 1.3949 0.0513 C 0 0 0
+ -2.3940 0.4684 0.0166 C 0 0 0
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+ -2.5318 -1.9153 -0.0580 C 0 0 0
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+ -2.0351 2.8288 0.1000 C 0 0 0
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+ 14 30 1 0
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+ 21 32 1 0
+ 22 33 1 0
+ 23 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2403-27-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -0.9995 1.4696 -0.0026 C 0 0 0
+ -2.1278 0.5395 -0.0030 C 0 0 0
+ -1.2004 2.6703 0.0026 O 0 0 0
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+ -6.6657 -1.6852 0.0010 C 0 0 0
+ -1.9564 -0.4850 0.0000 H 0 0 0
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+ 15 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13558-31-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ 0.1494 -0.0895 0.4410 C 0 0 0
+ -1.2166 -0.6094 0.3112 C 0 0 0
+ 0.3362 1.2993 0.3154 C 0 0 0
+ 1.2867 -0.9913 0.7005 C 0 0 0
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+ -1.4657 -1.9840 0.4264 C 0 0 0
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+ -3.5673 -0.2148 -0.0525 C 0 0 0
+ -2.7381 -2.4572 0.3038 C 0 0 0
+ -0.6577 3.4986 -0.0596 C 0 0 0
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+ 2.2981 -1.8071 -2.7898 O 0 0 0
+ 0.6777 -0.5179 -1.9899 O 0 0 0
+ -5.0899 -2.0731 -0.0580 N 0 0 0
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+ 25 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+23703-14-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.8873 -0.1427 -0.1468 C 0 0 0
+ -2.3561 0.0122 -0.0026 C 0 0 0
+ -0.1401 0.8426 -0.7886 C 0 0 0
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+ 15 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+626-15-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -2.1982 -0.2002 -1.1959 C 0 0 0
+ -3.5826 -0.5300 0.1605 Br 0 0 0
+ -1.0518 0.5522 -0.5708 C 0 0 0
+ -0.0004 -0.1399 0.0001 C 0 0 0
+ -1.0489 1.9347 -0.5735 C 0 0 0
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+ 3.5821 -0.5297 -0.1613 Br 0 0 0
+ -2.3764 -1.2135 0.0000 H 0 0 0
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+ 4 13 1 0
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+ 8 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+61166-05-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.1317 -0.1775 -0.0028 C 0 0 0
+ -1.5011 -0.7242 -0.0015 C 0 0 0
+ -0.2609 1.2192 -0.0010 C 0 0 0
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+ -4.2409 -1.1236 0.0004 C 0 0 0
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+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+576-24-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.2888 -0.2996 -0.0021 C 0 0 0
+ -1.6392 0.0204 -0.0012 C 0 0 0
+ 0.6592 0.7082 -0.0007 C 0 0 0
+ 0.2104 -1.9623 0.0023 Cl 0 0 0
+ -2.0346 1.3501 0.0011 C 0 0 0
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+ 2 6 1 0
+ 3 7 2 0
+ 3 8 1 0
+ 5 9 2 0
+ 7 9 1 0
+ 5 10 1 0
+ 6 11 1 0
+ 7 12 1 0
+ 9 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5926-90-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ -3.6276 0.3111 -0.4280 C 0 0 0
+ -4.8556 -0.5666 -0.1779 C 0 0 0
+ -4.4350 0.4411 0.7439 O 0 0 0
+ -2.3603 -0.4765 -0.0894 C 0 0 0
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+ -0.0683 -0.4442 0.0097 C 0 0 0
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+ 11 28 1 0
+ 11 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+24471-48-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ 0.0587 -0.0156 -0.0901 C 0 0 0
+ -1.4092 -0.0894 -0.0014 C 0 0 0
+ 0.6957 1.3136 -0.1054 C 0 0 0
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+ 11 23 1 0
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+ 13 25 1 0
+ 14 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109-83-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.1829 -0.7500 -0.2472 C 0 0 0
+ -1.2623 -0.6428 0.2436 C 0 0 0
+ 0.9793 0.3391 0.3337 N 0 0 0
+ -1.8098 0.6144 -0.1583 O 0 0 0
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+ 5 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+84-61-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 50 52 1 V2000
+ 0.7111 -1.9003 -0.0783 C 0 0 0
+ -0.6858 -1.8241 0.0784 C 0 0 0
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+ 24 50 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+64-67-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 0.0000 -0.5880 0.0002 S 0 0 0
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+ 9 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+93-52-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 1.7162 0.4308 0.2137 C 0 0 0
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+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98114-61-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 13 1 V2000
+ -3.4245 -0.9821 -0.4531 C 0 0 0
+ -4.4646 -0.1629 0.1740 N 0 0 0
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+ 5 14 1 0
+ 6 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+85815-37-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 60 59 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+575-44-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.4340 0.4330 0.0019 C 0 0 0
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+ 11 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+68006-83-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.1194 -0.4042 -0.0016 C 0 0 0
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+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+37393-11-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 68 72 1 V2000
+ -0.1767 -1.8053 0.4760 C 0 0 0
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+ 40 68 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+37515-51-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 34 1 V2000
+ 0.2195 0.8085 0.0022 C 0 0 0
+ -0.5234 -0.3872 0.0012 C 0 0 0
+ 1.6824 0.7370 0.0017 C 0 0 0
+ -0.4399 2.0507 -0.0021 C 0 0 0
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+ 11 24 1 0
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+ 14 26 1 0
+ 15 27 1 0
+ 16 28 1 0
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+ 18 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98-07-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.7492 -0.0001 0.0042 C 0 0 0
+ 1.4402 -1.1971 0.0031 C 0 0 0
+ 1.4406 1.1972 0.0032 C 0 0 0
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+ 2.8228 -1.1972 0.0010 C 0 0 0
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+ -1.3627 -0.8535 1.4687 Cl 0 0 0
+ 3.5139 -0.0002 -0.0001 C 0 0 0
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+ 0.9223 2.0951 0.0000 H 0 0 0
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+ 4.5507 -0.0002 0.0000 H 0 0 0
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+ 4 9 1 0
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+ 5 13 1 0
+ 6 14 1 0
+ 10 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+107-02-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.7055 -0.4215 0.0000 C 0 0 0
+ -0.4957 0.4129 0.0000 C 0 0 0
+ 1.9129 0.1471 0.0000 C 0 0 0
+ -1.5934 -0.1040 0.0000 O 0 0 0
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+ 2.7350 -0.4239 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
+ 2 4 2 0
+ 1 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75464-10-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 37 1 V2000
+ -1.2313 -0.0001 0.1024 C 0 0 0
+ -0.4817 -1.2564 0.0663 C 0 0 0
+ -0.4817 1.2565 0.0665 C 0 0 0
+ -2.6358 -0.0001 0.1642 C 0 0 0
+ 0.9336 -1.2232 -0.0018 C 0 0 0
+ -1.1473 -2.4872 0.0986 C 0 0 0
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+ -1.1474 2.4872 0.0982 C 0 0 0
+ -3.4460 -0.0002 -1.1065 C 0 0 0
+ -3.1968 -0.0002 1.2428 O 0 0 0
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+ -0.4345 -3.6500 0.0647 C 0 0 0
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+ -2.1964 2.5155 0.0000 H 0 0 0
+ -3.9707 -0.9090 0.0000 H 0 0 0
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+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98151-92-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ -0.0441 -0.1130 -0.0013 C 0 0 0
+ -1.4006 0.2579 -0.0010 C 0 0 0
+ 0.9559 0.8744 0.0002 C 0 0 0
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+ -4.0717 1.0235 -0.0002 C 0 0 0
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+ 4.0141 -1.3350 -0.0029 C 0 0 0
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+ 20 33 1 0
+ 21 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+86451-37-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ -0.0326 0.7620 -0.7481 C 0 0 0
+ -1.1315 0.1747 0.1397 C 0 0 0
+ 1.2745 0.5183 -0.1329 N 0 0 0
+ -2.4966 0.4292 -0.5028 C 0 0 0
+ -0.9273 -1.2324 0.2825 O 0 0 0
+ 1.9266 -0.5598 -0.4094 N 0 0 0
+ 1.8410 1.4990 0.7964 C 0 0 0
+ -3.5230 -0.1193 0.3264 O 0 0 0
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+ 0.4037 1.5943 0.0000 H 0 0 0
+ -0.6997 1.4239 0.0000 H 0 0 0
+ -1.2750 1.1034 0.0000 H 0 0 0
+ -2.0602 1.2615 0.0000 H 0 0 0
+ -3.1637 1.0911 0.0000 H 0 0 0
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+ 4 14 1 0
+ 5 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 7 18 1 0
+ 8 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6606-59-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 39 1 V2000
+ -4.3210 -0.2252 0.0000 O 0 0 0
+ -5.5219 0.3870 0.0000 C 0 0 0
+ -3.1031 0.5654 0.0000 C 0 0 0
+ -6.7545 -0.4131 0.0000 C 0 0 0
+ -5.5853 1.6007 0.0000 O 0 0 0
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+ 17 36 1 0
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+ 18 39 1 0
+ 18 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+56715-28-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 1.2512 -0.2627 0.0359 C 0 0 0
+ -0.0663 0.2361 0.0955 C 0 0 0
+ 2.3336 0.6468 -0.0595 C 0 0 0
+ 1.5114 -1.6415 0.0753 C 0 0 0
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+ -2.2996 0.1830 0.2284 C 0 0 0
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+ -3.5275 -0.7238 0.3328 C 0 0 0
+ -4.7933 0.1347 0.3764 C 0 0 0
+ -4.3609 -0.5308 -0.8120 O 0 0 0
+ 0.7224 -2.3224 0.0000 H 0 0 0
+ -1.2535 1.9526 0.0000 H 0 0 0
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+ 4.4546 0.8092 0.0000 H 0 0 0
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+ 14 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+122-60-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ 0.8716 0.4240 -0.0662 C 0 0 0
+ -0.3734 0.9615 -0.1553 O 0 0 0
+ 1.9807 1.2519 0.0263 C 0 0 0
+ 1.0350 -0.9539 -0.0618 C 0 0 0
+ -1.2903 -0.1316 -0.2359 C 0 0 0
+ 3.2454 0.7030 0.1168 C 0 0 0
+ 2.3015 -1.4977 0.0288 C 0 0 0
+ -2.7185 0.4074 -0.3389 C 0 0 0
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+ -3.7003 -0.7629 -0.4251 C 0 0 0
+ -3.4782 -0.0384 0.7864 O 0 0 0
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+ -1.7625 -1.0537 0.0000 H 0 0 0
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+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+38716-10-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 34 1 V2000
+ 1.2398 -0.9421 0.4219 C 0 0 2
+ -0.2178 -0.9623 0.2768 N 0 0 0
+ 1.6801 0.4107 0.6708 O 0 0 0
+ 1.8964 -1.3300 -0.9215 C 0 0 0
+ -0.8774 -2.1334 0.3378 C 0 0 0
+ -0.8963 0.2106 0.0861 C 0 0 0
+ 3.0691 0.4374 0.2762 C 0 0 1
+ 3.1276 -0.4016 -1.0196 C 0 0 1
+ -2.2163 -2.1809 0.2076 N 0 0 0
+ -0.2553 -3.1633 0.5125 O 0 0 0
+ -2.2397 0.1918 -0.0477 C 0 0 0
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+ -2.9208 -1.0479 0.0129 C 0 0 0
+ -3.0040 1.4734 -0.2586 C 0 0 0
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+ -2.8950 3.7861 -0.4890 O 0 0 0
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+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106-22-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 30 1 V2000
+ 1.2538 0.3348 0.1942 C 0 0 0
+ -0.0055 -0.2460 -0.4521 C 0 0 0
+ 2.4615 -0.5285 -0.1757 C 0 0 0
+ 1.4738 1.7624 -0.3102 C 0 0 0
+ -1.2132 0.6173 -0.0822 C 0 0 0
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+ 4.8488 -0.7540 0.1252 O 0 0 0
+ -3.4984 -0.2364 0.0194 C 0 0 0
+ -3.9904 -1.6574 0.1182 C 0 0 0
+ -4.2085 0.8607 0.7699 C 0 0 0
+ 0.4231 0.9608 0.0000 H 0 0 0
+ -0.7467 -0.9756 0.0000 H 0 0 0
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+ -0.4720 1.3469 0.0000 H 0 0 0
+ -1.8046 1.4729 0.0000 H 0 0 0
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+ -2.0991 -0.9327 0.0000 H 0 0 0
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+ -3.0075 -1.9977 0.0000 H 0 0 0
+ -3.3353 1.4259 0.0000 H 0 0 0
+ -4.7737 1.7339 0.0000 H 0 0 0
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+ 7 24 1 0
+ 8 25 1 0
+ 10 26 1 0
+ 10 27 1 0
+ 10 28 1 0
+ 11 29 1 0
+ 11 30 1 0
+ 11 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97166-13-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ -0.4293 0.3223 -0.8181 C 0 0 0
+ -1.7960 1.0061 -0.8915 C 0 0 0
+ 0.5639 1.2429 -0.1061 C 0 0 0
+ -0.5926 -1.3631 0.1809 Br 0 0 0
+ -2.7892 0.0855 -1.6035 C 0 0 0
+ -2.3859 1.3510 0.7770 Cl 0 0 0
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+ 0.5393 -0.1575 0.0000 H 0 0 0
+ -1.2811 1.9565 0.0000 H 0 0 0
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+ -0.2604 1.9421 0.0000 H 0 0 0
+ -3.5240 0.8783 0.0000 H 0 0 0
+ -3.5820 -0.6493 0.0000 H 0 0 0
+ -2.0544 -0.7073 0.0000 H 0 0 0
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+ 3 7 1 0
+ 1 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+89795-79-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ 0.0568 0.3160 -0.0025 C 0 0 0
+ -0.1579 -1.0809 -0.0020 C 0 0 0
+ 1.3272 0.8644 -0.0005 C 0 0 0
+ -1.5959 0.9579 0.0010 S 0 0 0
+ 0.9949 -1.9032 0.0003 C 0 0 0
+ -1.5199 -1.4346 -0.0039 C 0 0 0
+ 2.4283 0.0221 0.0022 C 0 0 0
+ 1.4984 2.2515 -0.0015 N 0 0 0
+ -2.4476 -0.5253 0.0030 N 0 0 0
+ 2.2380 -1.3543 0.0019 C 0 0 0
+ 0.8883 -2.9460 0.0000 H 0 0 0
+ -1.7900 -2.4474 0.0000 H 0 0 0
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+ 1 2 2 0
+ 1 3 1 0
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+ 2 5 1 0
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+ 4 9 1 0
+ 5 10 2 0
+ 6 9 2 0
+ 7 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+ 8 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1609-93-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ -0.2322 -0.4634 0.0000 C 0 0 0
+ -1.6280 -0.0132 0.0000 C 0 0 0
+ 0.7576 0.4317 0.0000 C 0 0 0
+ -2.6281 -0.9176 0.0000 O 0 0 0
+ -1.8834 1.1754 0.0000 O 0 0 0
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+ -0.0198 -1.4521 0.0000 H 0 0 0
+ 0.5452 1.4204 0.0000 H 0 0 0
+ -3.3782 -1.5959 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 2 4 1 0
+ 2 5 2 0
+ 3 6 1 0
+ 1 7 1 0
+ 3 8 1 0
+ 4 9 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100527-20-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.7329 0.7318 -0.0026 C 0 0 0
+ -0.7329 0.7317 -0.0006 C 0 0 0
+ 1.4114 1.9713 -0.0018 C 0 0 0
+ 1.4643 -0.4574 0.0004 C 0 0 0
+ -1.4117 1.9714 0.0021 C 0 0 0
+ -1.4640 -0.4573 -0.0018 C 0 0 0
+ 0.6740 3.1782 0.0015 C 0 0 0
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+ -0.6742 3.1783 0.0024 C 0 0 0
+ -2.8134 1.9830 0.0041 C 0 0 0
+ -2.8294 -0.4125 -0.0003 C 0 0 0
+ 3.5004 0.8046 -0.0063 C 0 0 0
+ 3.6029 -1.6746 0.0021 N 0 3 0
+ -3.5004 0.8042 0.0033 C 0 0 0
+ -3.6028 -1.6746 -0.0016 N 0 3 0
+ 4.8205 -1.6426 0.0008 O 0 0 0
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+ -3.0217 -2.7450 -0.0039 O 0 5 0
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+ -3.3301 2.8909 0.0000 H 0 0 0
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+ -4.5450 0.8166 0.0000 H 0 0 0
+ 1 2 1 0
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+ 8 13 2 0
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+ 4 21 1 0
+ 6 22 1 0
+ 7 23 1 0
+ 8 24 1 0
+ 10 25 1 0
+ 11 26 1 0
+ 13 27 1 0
+ 15 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+21490-63-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ 0.7650 0.2920 -0.4847 C 0 0 1
+ -0.7650 0.2920 -0.4847 C 0 0 2
+ 0.0000 1.0456 0.4581 O 0 0 0
+ 1.2750 -0.9885 0.1796 C 0 0 0
+ -1.2750 -0.9885 0.1796 C 0 0 0
+ 1.6263 0.8637 0.0000 H 0 0 0
+ -1.6263 0.8637 0.0000 H 0 0 0
+ 0.3146 -1.3710 0.0000 H 0 0 0
+ 1.6575 -1.9489 0.0000 H 0 0 0
+ 2.2354 -0.6060 0.0000 H 0 0 0
+ -2.2354 -0.6060 0.0000 H 0 0 0
+ -1.6575 -1.9489 0.0000 H 0 0 0
+ -0.3146 -1.3710 0.0000 H 0 0 0
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+ 1 6 1 0
+ 2 7 1 0
+ 4 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2941-64-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.8093 -0.4263 0.0000 S 0 0 0
+ -0.6892 0.4017 0.0000 C 0 0 0
+ 2.3595 0.5080 0.0000 C 0 0 0
+ -0.7120 1.6153 0.0000 O 0 0 0
+ -2.1760 -0.4944 0.0000 Cl 0 0 0
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+ 1 2 1 0
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+ 2 4 2 0
+ 2 5 1 0
+ 3 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 6 9 1 0
+ 6 10 1 0
+ 6 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106871-13-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 43 1 V2000
+ -2.3278 -0.1432 -0.5161 C 0 0 0
+ -1.0033 0.0102 -1.2184 C 0 0 0
+ -2.3324 -1.6953 0.4401 P 0 0 0
+ -2.5846 1.2660 0.6115 P 0 0 0
+ -3.3789 -0.1767 -1.4837 O 0 0 0
+ 0.1700 -0.0135 -0.4906 C 0 0 0
+ -0.9639 0.1690 -2.5917 C 0 0 0
+ -3.7831 -1.9125 1.1037 O 0 0 0
+ -1.9996 -2.9296 -0.5385 O 0 0 0
+ -1.3084 -1.6209 1.5062 O 0 0 0
+ -1.5608 1.1566 1.8491 O 0 0 0
+ -2.3227 2.6425 -0.1815 O 0 0 0
+ -3.9750 1.2454 1.1181 O 0 0 0
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+ 0.2492 0.3102 -3.2400 C 0 0 0
+ 2.5793 0.1040 -0.4058 N 0 0 0
+ 1.4262 0.2930 -2.5174 C 0 0 0
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+ 2.6033 -1.1742 0.3178 C 0 0 0
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+ -4.3372 -0.2072 0.0000 H 0 0 0
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+ -4.7313 -2.0545 0.0000 H 0 0 0
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+ 22 42 1 0
+ 22 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+527-62-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 1.1557 -0.7693 -0.0011 C 0 0 0
+ 0.1090 -1.6877 -0.0009 C 0 0 0
+ 0.8816 0.5893 -0.0006 C 0 0 0
+ 2.4448 -1.2047 0.0041 O 0 0 0
+ -1.2039 -1.2386 -0.0004 C 0 0 0
+ 0.3805 -3.0608 -0.0019 N 0 0 0
+ -0.4298 1.0308 -0.0005 C 0 0 0
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+ -1.4702 0.1186 0.0001 C 0 0 0
+ -3.1133 0.6789 0.0008 Cl 0 0 0
+ 3.4302 -1.5375 0.0000 H 0 0 0
+ -1.9876 -1.9224 0.0000 H 0 0 0
+ -0.4023 -3.7457 0.0000 H 0 0 0
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+ -0.6339 2.0507 0.0000 H 0 0 0
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+ 5 9 2 0
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+ 4 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2893-78-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ -1.4393 -0.8300 -0.0835 C 0 0 0
+ -2.3535 0.1405 -0.2877 N 0 0 0
+ -0.2273 -0.5047 0.4125 N 0 0 0
+ -1.7066 -1.9879 -0.3392 O 0 0 0
+ -2.0502 1.4204 0.0038 C 0 0 0
+ -3.8945 -0.2528 -0.9161 Cl 0 0 0
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+ -0.8593 1.7347 0.4904 N 0 0 0
+ -2.9633 2.3858 -0.2012 O 0 0 0
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+ 2.2087 1.3949 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+ 5 10 2 0
+ 7 11 1 0
+ 7 9 2 0
+ 11 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+87-56-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.5566 -0.2858 -0.0023 C 0 0 0
+ -0.7852 -0.1408 -0.0012 C 0 0 0
+ 1.4274 0.9055 -0.0012 C 0 0 0
+ 1.2581 -1.8737 0.0021 Cl 0 0 0
+ -1.6518 -1.3263 -0.0023 C 0 0 0
+ -1.4867 1.4472 0.0016 Cl 0 0 0
+ 2.7673 0.7608 -0.0023 O 0 0 0
+ 0.9367 2.0165 0.0008 O 0 0 0
+ -2.8574 -1.1960 -0.0013 O 0 0 0
+ -1.2248 -2.2930 0.0000 H 0 0 0
+ 3.8180 0.6473 0.0000 H 0 0 0
+ 1 2 2 0
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+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 2 0
+ 5 9 2 0
+ 5 10 1 0
+ 7 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+76144-81-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 24 1 V2000
+ 2.2849 -0.0266 0.0000 N 0 3 0
+ 1.1358 0.8643 0.0000 N 0 0 0
+ 3.5205 0.7680 0.0000 C 0 0 0
+ 2.2476 -0.8739 1.1994 C 0 0 0
+ 2.2476 -0.8739 -1.1994 C 0 0 0
+ -0.0599 0.0110 0.0000 C 0 0 0
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+ -2.5396 0.0135 0.0000 C 0 0 0
+ -2.4221 -1.2043 0.0000 O 0 0 0
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+ 5 20 1 0
+ 6 21 1 0
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+ 7 23 1 0
+ 7 24 1 0
+ 10 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+113124-69-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 38 1 V2000
+ 0.6008 -0.2342 -0.0003 C 0 0 0
+ -0.7947 -0.3135 -0.0014 C 0 0 0
+ 1.2111 1.0282 0.0145 C 0 0 0
+ 1.4353 -1.4534 -0.0206 C 0 0 0
+ -1.5274 0.9008 0.0117 C 0 0 0
+ -1.7024 -1.3369 -0.0128 N 0 0 0
+ 2.6893 1.1104 0.0152 C 0 0 0
+ 0.4786 2.1383 0.0282 N 0 0 0
+ 2.8978 -1.3411 -0.0205 C 0 0 0
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+ -2.9294 0.5136 0.0048 C 0 0 0
+ -0.8354 2.1131 0.0267 C 0 0 0
+ -2.9733 -0.8361 -0.0094 C 0 0 0
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+ -5.3598 0.5812 -0.4126 C 0 0 0
+ -5.4051 -0.7090 0.4110 C 0 0 0
+ 5.3384 -1.3951 -0.0163 C 0 0 0
+ -1.4580 -2.3580 0.0000 H 0 0 0
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+ -4.8244 2.2070 0.0000 H 0 0 0
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+ -5.7555 1.5538 0.0000 H 0 0 0
+ -6.3936 0.3977 0.0000 H 0 0 0
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+ 20 32 1 0
+ 21 33 1 0
+ 21 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+50-29-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 0.0009 -0.7465 -0.8815 C 0 0 0
+ -1.2212 0.0908 -0.6054 C 0 0 0
+ 1.2392 0.0550 -0.5727 C 0 0 0
+ -0.0290 -1.9981 -0.0020 C 0 0 0
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+ 2.1863 0.2697 -1.5562 C 0 0 0
+ 1.4246 0.5801 0.6928 C 0 0 0
+ 1.5409 -2.8728 -0.1478 Cl 0 0 0
+ -0.2927 -1.5191 1.7161 Cl 0 0 0
+ -1.3703 -3.0772 -0.5378 Cl 0 0 0
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+ 0.8746 -1.2353 0.0000 H 0 0 0
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+ -4.2929 -0.1717 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 7 23 1 0
+ 8 24 1 0
+ 12 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+23255-93-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 58 59 1 V2000
+ -4.4454 1.7934 -0.8039 C 0 0 0
+ -4.4203 0.4664 -0.3209 C 0 0 0
+ -3.4640 2.2825 -1.6364 C 0 0 0
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+ -3.3295 -0.3469 -0.6973 C 0 0 0
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+ -2.3485 0.1610 -1.5305 C 0 0 0
+ -3.2411 -1.6533 -0.2322 N 0 0 0
+ -6.4766 0.6722 1.2893 C 0 0 0
+ -5.5340 -1.2799 0.6056 O 0 0 0
+ -2.4081 3.9616 -2.9834 O 0 0 0
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+ -2.1082 -2.4953 -0.6243 C 0 0 0
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+ -0.4924 -5.1943 0.8692 C 0 0 0
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+ -1.5445 1.9107 0.0000 H 0 0 0
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+ -1.5024 -0.3262 0.0000 H 0 0 0
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+ 27 57 1 0
+ 28 58 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+492-27-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ -0.8088 0.8512 -0.0028 C 0 0 0
+ -1.3363 -0.4652 -0.0016 C 0 0 0
+ 0.5106 1.0425 -0.0021 N 0 0 0
+ -1.6979 1.9432 0.0012 C 0 0 0
+ -0.4462 -1.5623 -0.0002 C 0 0 0
+ -2.7260 -0.6555 -0.0014 C 0 0 0
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+ -3.0398 1.7209 0.0061 C 0 0 0
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+ -0.9091 -2.8368 0.0014 O 0 0 0
+ -3.5544 0.4255 -0.0024 C 0 0 0
+ 2.8133 0.3026 0.0004 C 0 0 0
+ 3.2596 1.5731 -0.0008 O 0 0 0
+ 3.6041 -0.6186 0.0020 O 0 0 0
+ -1.3309 2.9133 0.0000 H 0 0 0
+ -3.1207 -1.6146 0.0000 H 0 0 0
+ -3.6907 2.5284 0.0000 H 0 0 0
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+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 13 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+134998-78-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 50 1 V2000
+ -0.9434 0.4583 -0.0575 C 0 0 0
+ -1.1923 -0.9194 0.1420 C 0 0 0
+ 0.3865 0.9310 -0.1380 C 0 0 0
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+ -3.6481 -0.4777 0.1038 C 0 0 0
+ -2.7328 -2.7681 0.4221 C 0 0 0
+ 2.7814 0.4501 -0.0925 O 0 0 0
+ -0.4334 3.1731 -0.4512 C 0 0 0
+ 2.0134 2.7993 -0.4208 N 0 3 0
+ -4.4711 1.7818 -0.1929 C 0 0 0
+ 2.3024 -2.1990 0.2914 O 0 0 0
+ -1.6644 -3.6407 0.5364 C 0 0 0
+ -4.9630 -0.9365 0.1824 C 0 0 0
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+ -5.7622 1.3095 -0.1059 C 0 0 0
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+ -6.0072 -0.0455 0.0654 C 0 0 0
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+ -2.5196 3.4073 0.0000 H 0 0 0
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+ -0.2464 4.1920 0.0000 H 0 0 0
+ -4.2955 2.8028 0.0000 H 0 0 0
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+ 27 40 1 0
+ 28 41 1 0
+ 28 42 1 0
+ 28 43 1 0
+ 30 44 1 0
+ 30 45 1 0
+ 30 46 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1794-84-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 6 1 V2000
+ 0.9988 -0.0266 -0.0018 N 0 3 0
+ -0.1451 -0.9418 -0.0017 C 0 0 0
+ 0.8153 1.1775 -0.0004 O 0 0 0
+ 2.1333 -0.4697 0.0018 O 0 5 0
+ -1.6764 0.0101 0.0006 Cl 0 0 0
+ -0.7694 -1.7308 0.0000 H 0 0 0
+ 0.5682 -1.6513 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5329-15-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -1.6424 -0.6272 0.0860 N 0 0 0
+ -2.7330 0.1592 -0.0064 C 0 0 0
+ -0.3607 -0.0563 0.0521 C 0 0 0
+ -4.1026 -0.4610 -0.1095 C 0 0 0
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+ -0.2154 1.3231 0.0500 C 0 0 0
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+ 1.0457 1.8860 0.0162 C 0 0 0
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+ -1.7493 -1.6630 0.0000 H 0 0 0
+ -4.5322 0.4876 0.0000 H 0 0 0
+ -5.0512 -0.8906 0.0000 H 0 0 0
+ -3.6730 -1.4096 0.0000 H 0 0 0
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+ 7 18 1 0
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+ 10 20 1 0
+ 11 21 1 0
+ 11 22 1 0
+ 11 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109621-20-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 30 1 V2000
+ 2.0941 0.2618 -0.2440 C 0 0 1
+ 0.8818 1.0628 0.2351 C 0 0 0
+ 3.2914 1.1720 -0.3401 C 0 0 0
+ 2.3749 -0.8155 0.7082 N 0 0 0
+ -0.5593 -0.0327 0.3509 S 0 0 0
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+ -1.8092 1.1504 0.9240 C 0 0 0
+ 5.6787 1.5581 -0.2358 C 0 0 0
+ 3.2208 -3.0737 1.2593 C 0 0 0
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+ -3.1491 0.4325 1.0983 C 0 0 0
+ -4.2033 1.4305 1.5817 C 0 0 0
+ -3.7114 -0.3323 -0.6233 Br 0 0 0
+ 1.2472 -0.3440 0.0000 H 0 0 0
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+ -1.0167 1.8259 0.0000 H 0 0 0
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+ -2.4669 -0.3542 0.0000 H 0 0 0
+ -3.4874 2.1867 0.0000 H 0 0 0
+ -4.9595 2.1464 0.0000 H 0 0 0
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+ 10 24 1 0
+ 11 25 1 0
+ 11 26 1 0
+ 11 27 1 0
+ 13 28 1 0
+ 14 29 1 0
+ 14 30 1 0
+ 14 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+33213-65-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 0.6000 -0.8649 -0.7925 C 0 0 1
+ -0.9125 -0.5714 -0.6448 C 0 0 0
+ 1.0839 0.6283 -0.9953 C 0 0 0
+ 1.1661 -1.1043 0.6050 C 0 0 0
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+ -0.9377 0.5837 0.3720 C 0 0 0
+ -1.7243 -1.7363 -0.1362 C 0 0 0
+ 0.5217 1.1069 0.3946 C 0 0 1
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+ 0.2648 1.4351 -2.3842 Cl 0 0 0
+ 1.1681 0.0257 1.2910 C 0 0 0
+ 1.7252 -2.6345 1.2045 Cl 0 0 0
+ -1.9827 1.5760 0.0349 C 0 0 0
+ -3.0992 -1.3975 -0.2304 O 0 0 0
+ 0.7920 2.8319 0.8442 Cl 0 0 0
+ 1.7814 0.2530 2.8991 Cl 0 0 0
+ -3.2342 0.9852 -0.3632 O 0 0 0
+ -3.4357 -0.1848 0.6094 S 0 0 0
+ -4.8542 -0.2677 0.6052 O 0 0 0
+ -1.9061 -0.2712 0.0000 H 0 0 0
+ -1.8869 0.1637 0.0000 H 0 0 0
+ -2.0938 -2.7063 0.0000 H 0 0 0
+ -0.8067 -2.2214 0.0000 H 0 0 0
+ -1.1808 2.2350 0.0000 H 0 0 0
+ -2.5380 2.4529 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 20 1 0
+ 6 21 1 0
+ 7 22 1 0
+ 7 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2564-06-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 2.0073 -0.0134 0.4076 C 0 0 0
+ 0.6074 -0.0317 0.9653 C 0 0 0
+ 2.6494 1.1916 0.1909 C 0 0 0
+ 2.6513 -1.2016 0.1180 C 0 0 0
+ -0.3577 0.0044 -0.1364 N 0 0 0
+ 3.9333 1.2084 -0.3206 C 0 0 0
+ 3.9356 -1.1848 -0.3936 C 0 0 0
+ -1.6797 -0.0041 0.1253 C 0 0 0
+ 4.5754 0.0200 -0.6156 C 0 0 0
+ -2.6724 0.0330 -1.0080 C 0 0 0
+ -2.0706 -0.0417 1.2728 O 0 0 0
+ -4.3473 0.0112 -0.3408 Cl 0 0 0
+ 0.0885 -0.8892 0.0000 H 0 0 0
+ 1.1053 -0.9016 0.0000 H 0 0 0
+ 2.1280 2.0476 0.0000 H 0 0 0
+ 2.1442 -2.0661 0.0000 H 0 0 0
+ -0.3422 1.0066 0.0000 H 0 0 0
+ 4.4410 2.0726 0.0000 H 0 0 0
+ 4.4577 -2.0404 0.0000 H 0 0 0
+ 5.5777 0.0236 0.0000 H 0 0 0
+ -2.1535 0.8905 0.0000 H 0 0 0
+ -3.1703 0.9029 0.0000 H 0 0 0
+ 1 2 1 0
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+ 3 15 1 0
+ 4 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+580-20-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.3219 0.5910 -0.0027 C 0 0 0
+ -0.5507 -0.8081 -0.0009 C 0 0 0
+ 0.9987 1.0684 -0.0023 C 0 0 0
+ -1.3592 1.4351 0.0007 N 0 0 0
+ 0.5396 -1.6934 0.0018 C 0 0 0
+ -1.8758 -1.2816 -0.0013 C 0 0 0
+ 2.0448 0.1744 -0.0001 C 0 0 0
+ -2.5948 0.9964 0.0057 C 0 0 0
+ 1.8086 -1.2041 0.0026 C 0 0 0
+ -2.8888 -0.3649 -0.0035 C 0 0 0
+ 3.3222 0.6363 -0.0001 O 0 0 0
+ 1.1847 2.0899 0.0000 H 0 0 0
+ 0.3773 -2.7189 0.0000 H 0 0 0
+ -2.0782 -2.3000 0.0000 H 0 0 0
+ -3.3746 1.6819 0.0000 H 0 0 0
+ 2.6119 -1.8620 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 3 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+577-59-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 0.3927 0.7328 0.0705 C 0 0 0
+ 0.3230 -0.6583 -0.0533 C 0 0 0
+ 1.6412 1.3620 0.1143 C 0 0 0
+ -0.8411 1.5313 0.1482 C 0 0 0
+ 1.4836 -1.3990 -0.1312 C 0 0 0
+ -0.9931 -1.3340 -0.1001 N 0 3 0
+ 2.7924 0.6076 0.0352 C 0 0 0
+ -1.6224 1.5875 1.4356 C 0 0 0
+ -1.2289 2.1439 -0.8236 O 0 0 0
+ 2.7150 -0.7691 -0.0872 C 0 0 0
+ -1.2054 -2.3033 0.6062 O 0 0 0
+ -1.8637 -0.9207 -0.8449 O 0 5 0
+ 1.6997 2.3937 0.0000 H 0 0 0
+ 1.4344 -2.4312 0.0000 H 0 0 0
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+ -1.5483 2.6182 0.0000 H 0 0 0
+ -2.6531 1.6616 0.0000 H 0 0 0
+ -1.6965 0.5568 0.0000 H 0 0 0
+ 3.5810 -1.3329 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 4 8 1 0
+ 4 9 2 0
+ 5 10 2 0
+ 6 11 2 0
+ 6 12 1 0
+ 7 10 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 10 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+80-39-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ -1.2671 0.8122 0.0925 S 0 0 0
+ -2.1445 -0.4512 -0.5212 N 0 0 0
+ -1.4070 1.8708 -0.8450 O 0 0 0
+ -1.6057 0.8839 1.4707 O 0 0 0
+ 0.4319 0.3481 0.0405 C 0 0 0
+ -2.1856 -1.7297 0.1929 C 0 0 0
+ 1.1501 0.4850 -1.1324 C 0 0 0
+ 1.0480 -0.1478 1.1745 C 0 0 0
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+ 2.3807 -0.5118 1.1337 C 0 0 0
+ 3.0977 -0.3803 -0.0411 C 0 0 0
+ 4.5507 -0.7772 -0.0856 C 0 0 0
+ -3.0553 -0.1498 0.0000 H 0 0 0
+ -1.6807 -2.5455 0.0000 H 0 0 0
+ -1.2587 -1.4821 0.0000 H 0 0 0
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+ 9 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+ 13 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+129286-37-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ -0.0804 -0.0520 -0.0068 C 0 0 0
+ 0.4616 -1.3512 -0.0048 C 0 0 0
+ 1.0354 0.9085 -0.0035 C 0 0 0
+ -1.4851 0.1079 -0.0059 C 0 0 0
+ 1.9325 -1.2268 -0.0012 C 0 0 0
+ -0.3905 -2.4652 -0.0055 C 0 0 0
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+ -2.3184 -1.0371 0.0023 C 0 0 0
+ -2.0678 1.3844 -0.0126 C 0 0 0
+ 3.0217 -2.0826 0.0011 C 0 0 0
+ -1.7401 -2.3208 -0.0049 C 0 0 0
+ 3.4964 0.6854 0.0042 C 0 0 0
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+ -3.7135 -0.8732 0.0084 C 0 0 0
+ -3.4238 1.5087 -0.0074 C 0 0 0
+ 4.3140 -1.5594 0.0052 C 0 0 0
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+ 4.5745 -0.2162 0.0070 C 0 0 0
+ -4.2465 0.3821 0.0040 C 0 0 0
+ -5.5886 0.5366 0.0108 F 0 0 0
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+ -2.3557 -3.1703 0.0000 H 0 0 0
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+ -4.3426 -1.7127 0.0000 H 0 0 0
+ -3.8557 2.4647 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 12 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+114656-96-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ 0.5967 0.1264 -0.0040 C 0 0 0
+ -0.7411 -0.2938 -0.0030 C 0 0 0
+ 0.8814 1.5004 -0.0018 C 0 0 0
+ 1.7008 -0.8491 -0.0013 C 0 0 0
+ -1.7412 0.7035 0.0004 C 0 0 0
+ -1.3499 -1.5202 -0.0051 N 0 0 0
+ -0.0991 2.3936 0.0017 N 0 0 0
+ 2.2978 1.9450 -0.0028 C 0 0 0
+ 3.1054 -0.3671 -0.0020 C 0 0 0
+ 1.4636 -2.0401 0.0018 O 0 0 0
+ -3.0307 -0.0061 0.0005 C 0 0 0
+ -1.3691 2.0426 0.0028 C 0 0 0
+ -2.7276 -1.3769 -0.0029 C 0 0 0
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+ 4.1400 -1.2755 0.0006 N 0 0 0
+ -4.3592 0.4147 0.0036 C 0 0 0
+ -2.4340 3.1089 0.0064 C 0 0 0
+ -3.7653 -2.3030 -0.0033 C 0 0 0
+ 5.5836 -1.5250 0.0017 C 0 0 0
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+ -5.3731 -0.5188 0.0032 C 0 0 0
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+ -4.5860 1.4350 0.0000 H 0 0 0
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+ -3.1726 3.8484 0.0000 H 0 0 0
+ -3.1735 2.3703 0.0000 H 0 0 0
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+ -6.3700 -0.2049 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 2 6 1 0
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+ 4 10 2 0
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+ 19 23 2 0
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+ 18 29 1 0
+ 19 30 1 0
+ 20 31 1 0
+ 20 32 1 0
+ 21 33 1 0
+ 21 34 1 0
+ 22 35 1 0
+ 23 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-99-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.1508 -0.0924 0.3675 C 0 0 0
+ -1.1817 0.4606 -0.0680 C 0 0 0
+ 0.1486 -0.2929 1.8843 C 0 0 0
+ 0.4404 -1.6744 -0.4474 Cl 0 0 0
+ 1.4581 1.0644 -0.0839 Cl 0 0 0
+ -2.3057 -0.2351 0.1655 O 0 0 0
+ -1.2383 1.5300 -0.6274 O 0 0 0
+ -0.8881 -0.2815 0.0000 H 0 0 0
+ 0.1372 -1.3296 0.0000 H 0 0 0
+ 1.1853 -0.3043 0.0000 H 0 0 0
+ -3.1872 -0.7807 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 2 0
+ 3 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 6 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91687-67-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -2.2550 -1.3932 -0.1489 C 0 0 0
+ -3.3791 -0.3896 -0.1505 C 0 0 0
+ -0.9755 -0.9718 -0.1063 N 0 0 0
+ -2.5017 -2.5802 -0.1808 O 0 0 0
+ -4.2704 -0.6202 1.0716 C 0 0 0
+ -2.6344 1.4287 -0.0846 Br 0 0 0
+ 0.1174 -1.9475 -0.1048 C 0 0 0
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+ 2.0136 -0.9216 1.1671 C 0 0 0
+ 2.0752 -0.8644 -1.2262 C 0 0 0
+ 3.2245 -0.2574 1.2149 C 0 0 0
+ 3.2865 -0.2000 -1.1796 C 0 0 0
+ 3.8606 0.1062 0.0411 C 0 0 0
+ 5.3818 0.9406 0.1004 Cl 0 0 0
+ -4.0519 0.3812 0.0000 H 0 0 0
+ -0.7669 0.0298 0.0000 H 0 0 0
+ -4.5267 0.3703 0.0000 H 0 0 0
+ -5.2609 -0.8765 0.0000 H 0 0 0
+ -4.0141 -1.6107 0.0000 H 0 0 0
+ -0.6459 -2.6288 0.0000 H 0 0 0
+ 0.7080 -2.7829 0.0000 H 0 0 0
+ 2.4966 -1.8235 0.0000 H 0 0 0
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+ 2.7998 0.6999 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 2 0
+ 2 5 1 0
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+ 3 7 1 0
+ 7 8 1 0
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+ 8 10 2 0
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+ 2 15 1 0
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+ 5 18 1 0
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+ 7 20 1 0
+ 7 21 1 0
+ 9 22 1 0
+ 10 23 1 0
+ 11 24 1 0
+ 12 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+85723-20-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 63 65 1 V2000
+ 3.6088 -1.0344 0.3967 C 0 0 0
+ 2.7994 -1.7565 -0.4779 C 0 0 0
+ 3.4159 0.3593 0.8167 C 0 0 0
+ 4.6483 -1.9015 0.8079 C 0 0 0
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+ 5.7653 -1.5539 1.7580 C 0 0 0
+ 2.8050 -4.0820 -1.4066 C 0 0 0
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+ -7.7179 1.0364 -0.5905 C 0 0 0
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+ -8.9875 1.0460 0.2632 C 0 0 0
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+ -0.0625 -0.0136 0.0000 H 0 0 0
+ -1.0897 0.1965 0.0000 H 0 0 0
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+ -2.0582 -1.6004 0.0000 H 0 0 0
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+ -2.3334 0.5026 0.0000 H 0 0 0
+ -3.3538 0.7371 0.0000 H 0 0 0
+ -4.9184 -0.7605 0.0000 H 0 0 0
+ -3.8980 -0.9950 0.0000 H 0 0 0
+ -4.7557 1.0876 0.0000 H 0 0 0
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+ 30 60 1 0
+ 30 61 1 0
+ 31 62 1 0
+ 31 63 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+141511-29-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ -0.7480 0.6403 -0.0339 C 0 0 0
+ -1.5615 -0.4803 0.1074 C 0 0 0
+ 0.7247 0.4689 -0.0156 C 0 0 0
+ -1.3204 1.8971 -0.1952 C 0 0 0
+ -2.9418 -0.3469 0.0853 C 0 0 0
+ -0.9414 -1.8393 0.2919 C 0 0 0
+ 1.2588 -0.7984 -0.2466 C 0 0 0
+ 1.5673 1.5480 0.2276 C 0 0 0
+ -2.6928 2.0190 -0.2147 C 0 0 0
+ -3.5064 0.9009 -0.0679 C 0 0 0
+ -3.7678 -1.5990 0.2244 C 0 0 0
+ 0.3426 -1.9591 -0.5243 C 0 0 0
+ 2.6272 -0.9767 -0.2258 C 0 0 0
+ 2.9352 1.3577 0.2432 C 0 0 0
+ -4.9976 1.1171 -0.0897 C 0 0 0
+ -5.2052 -1.2551 0.6092 C 0 0 0
+ 3.4624 0.0985 0.0183 C 0 0 0
+ -5.7269 -0.1953 -0.3683 C 0 0 0
+ 4.9292 -0.0993 0.0396 N 0 3 0
+ 5.6680 0.8449 0.2541 O 0 0 0
+ 5.3973 -1.2064 -0.1576 O 0 5 0
+ -0.7219 2.7425 0.0000 H 0 0 0
+ -1.9439 -2.0999 0.0000 H 0 0 0
+ -0.8579 -2.8717 0.0000 H 0 0 0
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+ -3.1214 2.9620 0.0000 H 0 0 0
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+ -4.7263 2.1167 0.0000 H 0 0 0
+ -5.9571 1.5072 0.0000 H 0 0 0
+ -6.2145 -1.4879 0.0000 H 0 0 0
+ -5.2094 -2.2909 0.0000 H 0 0 0
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+ -6.5455 -0.8299 0.0000 H 0 0 0
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+ 16 35 1 0
+ 16 36 1 0
+ 18 37 1 0
+ 18 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108618-28-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ -1.5756 -0.2950 -0.0016 C 0 0 0
+ -2.5984 0.6538 0.0001 C 0 0 0
+ -0.1665 0.1374 -0.0002 C 0 0 0
+ -1.8908 -1.6571 0.0011 C 0 0 0
+ -3.9274 0.2356 -0.0008 C 0 0 0
+ 0.8166 -0.7774 -0.0019 C 0 0 0
+ -3.2103 -2.0633 0.0056 C 0 0 0
+ -4.2272 -1.1295 -0.0034 C 0 0 0
+ -4.9839 1.2023 0.0005 C 0 0 0
+ 2.2249 -0.3452 -0.0005 C 0 0 0
+ -5.8220 1.9691 0.0015 N 0 0 0
+ 3.2497 -1.2960 -0.0022 C 0 0 0
+ 2.5401 1.0171 -0.0031 C 0 0 0
+ 4.5654 -0.8879 -0.0008 C 0 0 0
+ 3.8578 1.4172 -0.0018 C 0 0 0
+ 4.8748 0.4679 0.0023 C 0 0 0
+ 6.2083 0.8772 0.0042 N 0 0 0
+ -2.3687 1.6738 0.0000 H 0 0 0
+ 0.0676 1.1564 0.0000 H 0 0 0
+ -1.1256 -2.3696 0.0000 H 0 0 0
+ 0.5825 -1.7964 0.0000 H 0 0 0
+ -3.4406 -3.0832 0.0000 H 0 0 0
+ -5.2242 -1.4444 0.0000 H 0 0 0
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+ 6.9738 0.1650 0.0000 H 0 0 0
+ 6.4424 1.8962 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 2 0
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+ 12 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+30039-44-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ -0.0896 -0.5452 -0.3862 C 0 0 0
+ 0.7296 -1.4840 0.2130 C 0 0 0
+ 0.4338 0.6652 -0.8000 C 0 0 0
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+ -4.5226 1.0907 0.8066 C 0 0 0
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+ -5.8092 -0.1818 0.0000 H 0 0 0
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+ 6 21 1 0
+ 11 22 1 0
+ 11 23 1 0
+ 15 24 1 0
+ 15 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+134-72-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 61 60 1 V2000
+ -13.6845 -0.8141 -0.0649 C 0 0 0
+ -14.7224 0.2429 0.2119 C 0 0 2
+ -12.9544 -1.3551 0.9765 C 0 0 0
+ -13.4667 -1.2468 -1.3598 C 0 0 0
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+ 26 60 1 0
+ 27 61 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+92-06-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ -1.2033 -0.7193 0.0174 C 0 0 0
+ -2.4907 0.0186 0.0384 C 0 0 0
+ -0.0001 -0.0211 -0.0010 C 0 0 0
+ -1.1972 -2.1135 0.0221 C 0 0 0
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+ -2.6261 1.1668 0.8163 C 0 0 0
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+ -0.0001 -2.8013 0.0025 C 0 0 0
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+ -2.0919 -2.6339 0.0000 H 0 0 0
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+ 10 25 1 0
+ 12 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1918-00-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 0.5893 -0.2036 -0.0686 C 0 0 0
+ -0.7977 -0.4034 -0.1204 C 0 0 0
+ 1.0966 1.0956 0.0387 C 0 0 0
+ 1.5064 -1.3554 -0.1208 C 0 0 0
+ -1.6519 0.6883 -0.0648 C 0 0 0
+ -1.3019 -1.6586 -0.2249 O 0 0 0
+ 0.2316 2.1691 0.0927 C 0 0 0
+ 2.8116 1.3567 0.1043 Cl 0 0 0
+ 1.8440 -1.8946 -1.3087 O 0 0 0
+ 1.9585 -1.8191 0.9075 O 0 0 0
+ -1.1372 1.9666 0.0417 C 0 0 0
+ -3.3701 0.4485 -0.1284 Cl 0 0 0
+ -1.5200 -2.1283 1.1069 C 0 0 0
+ 0.6096 3.1356 0.0000 H 0 0 0
+ 2.3947 -2.7742 0.0000 H 0 0 0
+ -1.7796 2.7817 0.0000 H 0 0 0
+ -2.4613 -1.6912 0.0000 H 0 0 0
+ -1.9571 -3.0696 0.0000 H 0 0 0
+ -0.5787 -2.5654 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
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+ 6 13 1 0
+ 7 11 2 0
+ 7 14 1 0
+ 9 15 1 0
+ 11 16 1 0
+ 13 17 1 0
+ 13 18 1 0
+ 13 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78-75-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.6998 1.1652 -0.3838 C 0 0 0
+ -0.5863 1.3048 0.4332 C 0 0 0
+ 1.6575 2.3034 -0.0258 C 0 0 0
+ 1.5507 -0.5598 0.0233 Br 0 0 0
+ -1.8169 -0.1577 -0.0269 Br 0 0 0
+ 0.2251 2.3481 0.0000 H 0 0 0
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+ -1.7034 1.9185 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 1 4 1 0
+ 2 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97-63-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.2888 -0.3797 -0.0013 C 0 0 0
+ -0.8584 0.3282 -0.0003 O 0 0 0
+ 1.5824 0.3175 -0.0004 C 0 0 0
+ 0.2532 -1.5945 0.0021 O 0 0 0
+ -2.1365 -0.3607 -0.0011 C 0 0 0
+ 1.6265 1.8239 0.0016 C 0 0 0
+ 2.7149 -0.3813 -0.0015 C 0 0 0
+ -3.2699 0.6672 0.0003 C 0 0 0
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+ -1.5148 -1.2547 0.0000 H 0 0 0
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+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+51-45-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.2579 0.0112 0.3087 C 0 0 0
+ -1.1941 0.0007 0.7120 C 0 0 0
+ 1.0181 1.1061 0.1171 C 0 0 0
+ 1.0211 -1.0685 0.0833 N 0 0 0
+ -2.0716 0.0221 -0.5411 C 0 0 0
+ 2.2650 0.6657 -0.2365 N 0 0 0
+ 2.2241 -0.6841 -0.2454 C 0 0 0
+ -3.4870 0.0119 -0.1480 N 0 0 0
+ -1.7039 -0.8547 0.0000 H 0 0 0
+ -0.6991 -0.8633 0.0000 H 0 0 0
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+ 3 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4196-87-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 58 1 V2000
+ 0.0013 1.3621 -0.3746 C 0 0 0
+ -1.2480 1.1857 -1.2400 C 0 0 0
+ 0.0006 0.3154 0.7414 C 0 0 0
+ 1.2504 1.1841 -1.2400 C 0 0 0
+ 0.0022 2.7631 0.2402 C 0 0 0
+ -2.4335 1.3546 -0.4188 O 0 0 0
+ -0.0003 -1.0142 0.1579 O 0 0 0
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+ -0.0010 -2.0998 0.9556 C 0 0 0
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+ -0.0044 -5.9885 -0.7508 C 0 0 0
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+ -1.7222 0.4479 0.0000 H 0 0 0
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+ -0.0044 -6.8655 0.0000 H 0 0 0
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+ 2 1 1 0
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+ 31 55 1 0
+ 32 56 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100-21-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.3870 0.0229 -0.0008 C 0 0 0
+ -2.8664 0.0229 -0.0009 C 0 0 0
+ -0.6889 1.2320 0.0005 C 0 0 0
+ -0.6892 -1.1859 0.0037 C 0 0 0
+ -3.5399 -1.1435 -0.0022 O 0 0 0
+ -3.4736 1.0746 0.0003 O 0 0 0
+ 0.6889 1.2320 0.0005 C 0 0 0
+ 0.6891 -1.1859 0.0037 C 0 0 0
+ 1.3870 0.0229 -0.0008 C 0 0 0
+ 2.8664 0.0229 -0.0009 C 0 0 0
+ 3.5399 -1.1435 -0.0022 O 0 0 0
+ 3.4736 1.0746 0.0003 O 0 0 0
+ -1.2090 2.1329 0.0000 H 0 0 0
+ -1.2094 -2.0868 0.0000 H 0 0 0
+ -4.0601 -2.0444 0.0000 H 0 0 0
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+ 7 16 1 0
+ 8 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+121-14-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 1.0286 -0.0179 -0.0109 C 0 0 0
+ -0.2225 -0.6052 0.0251 C 0 0 0
+ 1.1447 1.3581 -0.0697 C 0 0 0
+ 2.2438 -0.8625 0.0196 N 0 3 0
+ -1.3571 0.1837 0.0025 C 0 0 0
+ 0.0097 2.1472 -0.0924 C 0 0 0
+ 2.5084 1.9982 -0.1086 C 0 0 0
+ 2.5068 -1.5855 -0.9247 O 0 0 0
+ 2.9807 -0.8345 0.9889 O 0 5 0
+ -1.2410 1.5601 -0.0563 C 0 0 0
+ -2.6966 -0.4450 0.0416 N 0 3 0
+ -3.6965 0.2502 0.0216 O 0 0 0
+ -2.7989 -1.6576 0.0938 O 0 5 0
+ -0.3098 -1.6377 0.0000 H 0 0 0
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+ 7 18 1 0
+ 10 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+29743-15-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 45 1 V2000
+ -1.0061 0.8984 -0.1235 C 0 0 0
+ -1.6397 -0.2401 -0.0813 N 0 0 0
+ 0.4643 0.9232 -0.0951 C 0 0 0
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+ 21 43 1 0
+ 21 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4836-66-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.7513 0.4676 0.0070 C 0 0 0
+ -1.1489 -0.8555 -0.0340 C 0 0 0
+ 0.5943 0.7846 0.0298 C 0 0 0
+ -1.7658 1.5453 0.0204 N 0 3 0
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+ -2.6156 -1.2010 -0.0583 C 0 0 0
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+ 1.1439 -1.5450 -0.0301 C 0 0 0
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+ 0.8927 1.7772 0.0000 H 0 0 0
+ -0.4996 -2.8545 0.0000 H 0 0 0
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+ 10 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111955-18-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ 1.4686 -0.2066 -0.1695 C 0 0 0
+ 0.4459 0.5786 0.5259 N 0 0 0
+ 2.7238 0.6474 -0.3626 C 0 0 1
+ 1.7856 -1.3638 0.6017 O 0 0 0
+ -0.9071 0.3277 0.2900 C 0 0 0
+ 0.7955 1.5018 1.3563 N 0 0 0
+ 3.7730 -0.1716 -1.1229 C 0 0 2
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+ -1.5755 1.0075 -0.7208 C 0 0 0
+ -1.5873 -0.6067 1.0621 C 0 0 0
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+ 16 33 1 0
+ 17 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+937-40-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.7177 0.3748 0.4797 C 0 0 0
+ -0.5832 0.9173 1.0130 C 0 0 0
+ 1.7026 1.2425 0.0469 C 0 0 0
+ 0.9283 -0.9907 0.4288 C 0 0 0
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+ -3.1255 -1.0254 -0.4314 O 0 0 0
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+ -1.1601 1.6968 0.0000 H 0 0 0
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+ 9 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+36050-09-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 1.3210 0.1117 -0.0033 C 0 0 0
+ 0.1219 -0.6880 -0.0027 C 0 0 0
+ 1.1612 1.4819 -0.0015 C 0 0 0
+ 2.6569 -0.5062 0.0001 C 0 0 0
+ -1.0540 -0.0299 -0.0004 C 0 0 0
+ -0.5589 1.6810 0.0010 S 0 0 0
+ 3.7585 0.2702 -0.0006 N 0 0 0
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+ -2.4234 -0.5919 0.0001 N 0 3 0
+ -3.3873 0.1527 0.0024 O 0 0 0
+ -2.5863 -1.7990 -0.0018 O 0 5 0
+ 0.1622 -1.7218 0.0000 H 0 0 0
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+ 3.6652 1.3006 0.0000 H 0 0 0
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+ 5 9 1 0
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+ 3 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+81-55-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -1.2783 0.0396 -0.0265 C 0 0 0
+ -1.2761 -1.3678 -0.0258 C 0 0 0
+ -0.0001 0.7804 -0.0015 C 0 0 0
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+ -2.4904 -2.0603 -0.0490 C 0 0 0
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+ -2.5009 -3.4162 -0.0490 O 0 0 0
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+ -1.8763 2.8197 -0.8968 O 0 5 0
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+ 21 29 1 0
+ 22 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+90-46-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -1.1328 0.7541 0.2378 C 0 0 0
+ -1.2221 -0.5780 -0.1268 C 0 0 0
+ 0.0000 1.3233 0.6848 O 0 0 0
+ -2.2754 1.5521 0.1508 C 0 0 0
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+ -2.4238 -1.1139 -0.5486 C 0 0 0
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+ -3.4716 1.0171 -0.2762 C 0 0 0
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+ 14 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+50-65-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 2.2821 0.7178 0.1717 C 0 0 0
+ 0.8147 0.7113 0.3216 C 0 0 0
+ 2.9962 1.9186 0.2806 C 0 0 0
+ 2.9685 -0.4742 -0.0739 C 0 0 0
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+ -1.3540 0.3157 -0.5727 C 0 0 0
+ 5.0421 0.7300 -0.1093 C 0 0 0
+ 5.1923 -1.9427 -0.5177 Cl 0 0 0
+ -1.8878 -0.8083 0.0470 C 0 0 0
+ -2.1971 1.3233 -1.0215 C 0 0 0
+ -3.2554 -0.9212 0.2094 C 0 0 0
+ -0.8380 -2.0685 0.6155 Cl 0 0 0
+ -3.5634 1.2038 -0.8558 C 0 0 0
+ -4.0921 0.0824 -0.2439 C 0 0 0
+ -5.5567 -0.0419 -0.0687 N 0 3 0
+ -6.2948 0.8411 -0.4674 O 0 0 0
+ -6.0237 -1.0272 0.4740 O 0 5 0
+ 2.4578 -1.3673 0.0000 H 0 0 0
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+ 4.8968 2.8008 0.0000 H 0 0 0
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+ -1.8027 2.2735 0.0000 H 0 0 0
+ -3.6529 -1.8701 0.0000 H 0 0 0
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+ 15 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+611-33-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -2.4152 0.9505 -0.0005 Cl 0 0 0
+ -1.1376 -0.2248 -0.0013 C 0 0 0
+ 0.2059 0.1922 -0.0005 C 0 0 0
+ -1.4318 -1.5549 0.0029 C 0 0 0
+ 1.2307 -0.7863 -0.0012 C 0 0 0
+ 0.5253 1.4902 0.0005 N 0 0 0
+ -0.4219 -2.5141 0.0024 C 0 0 0
+ 0.8898 -2.1482 -0.0031 C 0 0 0
+ 2.5746 -0.3669 -0.0003 C 0 0 0
+ 1.7755 1.8843 0.0009 C 0 0 0
+ 2.8309 0.9746 0.0011 C 0 0 0
+ -2.4310 -1.8604 0.0000 H 0 0 0
+ -0.6741 -3.5280 0.0000 H 0 0 0
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+ 4 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+ 9 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+521-61-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ -0.9818 0.8290 0.1358 C 0 0 0
+ -0.9254 -0.5796 0.1135 C 0 0 0
+ 0.2673 1.6086 0.2798 C 0 0 0
+ -2.2051 1.4726 0.0171 C 0 0 0
+ 0.3758 -1.2603 0.2338 C 0 0 0
+ -2.1045 -1.3189 -0.0236 C 0 0 0
+ 1.5664 0.9274 0.0914 C 0 0 0
+ 0.2264 2.7927 0.5497 O 0 0 0
+ -3.3728 0.7251 -0.1239 C 0 0 0
+ 1.6176 -0.4797 0.0690 C 0 0 0
+ 0.4260 -2.4531 0.4668 O 0 0 0
+ -3.3225 -0.6592 -0.1372 C 0 0 0
+ -2.0597 -2.6739 -0.0460 O 0 0 0
+ 2.7353 1.6634 -0.0641 C 0 0 0
+ -4.5681 1.3573 -0.2399 O 0 0 0
+ 2.8441 -1.1236 -0.1094 C 0 0 0
+ 3.9454 1.0112 -0.2402 C 0 0 0
+ -5.5630 0.3395 -0.3677 C 0 0 0
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+ 2.9059 -2.4780 -0.1321 O 0 0 0
+ 5.2093 1.8146 -0.4083 C 0 0 0
+ -2.2493 2.5106 0.0000 H 0 0 0
+ -4.2053 -1.2070 0.0000 H 0 0 0
+ -2.0254 -3.7122 0.0000 H 0 0 0
+ 2.7002 2.7017 0.0000 H 0 0 0
+ -6.3059 1.0657 0.0000 H 0 0 0
+ -6.2892 -0.4034 0.0000 H 0 0 0
+ -4.8201 -0.3867 0.0000 H 0 0 0
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+ 6.0861 2.3719 0.0000 H 0 0 0
+ 4.6520 2.6914 0.0000 H 0 0 0
+ 1 2 1 0
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+ 20 30 1 0
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+ 21 32 1 0
+ 21 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+118174-26-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 39 1 V2000
+ -3.4247 0.5480 -0.0156 C 0 0 0
+ -3.3648 -0.8629 0.0060 C 0 0 0
+ -2.2883 1.2630 -0.0151 N 0 3 0
+ -4.6771 1.1839 -0.0315 C 0 0 0
+ -2.1458 -1.4860 0.0268 N 0 3 0
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+ -1.1086 0.6441 0.0061 C 0 0 0
+ -2.3360 2.4799 -0.0337 O 0 5 0
+ -5.8149 0.4337 -0.0258 C 0 0 0
+ -1.0328 -0.7484 0.0263 C 0 0 0
+ -2.0662 -2.8996 0.0481 O 0 5 0
+ -5.7511 -0.9560 -0.0141 C 0 0 0
+ 0.1313 1.4406 0.0069 C 0 0 0
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+ -4.7350 2.2062 0.0000 H 0 0 0
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+ 20 31 1 0
+ 20 32 1 0
+ 21 33 1 0
+ 21 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+ 22 37 1 0
+ 22 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2508-23-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ -1.5289 0.5604 0.0172 C 0 0 0
+ -1.8713 -0.8109 -0.0905 C 0 0 0
+ -0.1822 0.9456 -0.0854 C 0 0 0
+ -2.5436 1.5097 0.2308 C 0 0 0
+ -0.8590 -1.7642 -0.2983 C 0 0 0
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+ -3.8378 1.1011 0.3311 C 0 0 0
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+ -4.1756 -0.2460 0.2148 C 0 0 0
+ 2.1262 0.3661 -0.3922 N 0 0 0
+ 3.0185 -0.0557 0.5255 C 0 0 0
+ 2.5473 1.1942 -1.4609 O 0 0 0
+ 3.0892 0.6166 1.8724 C 0 0 0
+ 3.7647 -0.9764 0.2674 O 0 0 0
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+ -2.3153 2.5156 0.0000 H 0 0 0
+ -1.0929 -2.7688 0.0000 H 0 0 0
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+ -4.5888 1.8082 0.0000 H 0 0 0
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+ -5.1691 -0.5232 0.0000 H 0 0 0
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+ 6 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 14 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+24260-08-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ -1.1345 0.4903 -0.3779 C 0 0 0
+ -0.4583 -0.8336 -0.3990 C 0 0 0
+ -0.4096 1.6160 -0.1878 C 0 0 0
+ -2.5024 0.5709 -0.5580 N 0 0 0
+ 0.9930 -0.9175 -0.2139 C 0 0 0
+ -1.1087 -1.8455 -0.5701 O 0 0 0
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+ -3.3308 -0.1108 0.2577 C 0 0 0
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+ -4.8130 -0.1250 -0.0146 C 0 0 0
+ -2.8836 -0.7128 1.2106 O 0 0 0
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+ -0.8749 2.5323 0.0000 H 0 0 0
+ -2.8207 1.5481 0.0000 H 0 0 0
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+ -4.8228 0.9027 0.0000 H 0 0 0
+ -5.8407 -0.1348 0.0000 H 0 0 0
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+ 11 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+ 14 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+ 15 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1421-85-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 42 1 V2000
+ 1.5851 2.2113 -0.2638 C 0 0 0
+ 0.6781 1.0071 -0.1575 C 0 0 0
+ 3.1023 1.9740 -0.2657 C 0 0 0
+ 2.3790 2.3089 0.9204 O 0 0 0
+ 1.2268 -0.2762 -0.0655 C 0 0 0
+ -0.6735 1.1926 -0.1524 C 0 0 0
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+ -3.8026 -0.8882 0.0553 C 0 0 0
+ -3.5800 1.5237 -0.1356 C 0 0 0
+ -3.2065 -2.1676 0.1459 C 0 0 0
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+ -4.9411 1.6350 -0.1245 C 0 0 0
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+ -5.8130 -1.5833 0.0000 H 0 0 0
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+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+ 23 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+110520-17-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.2235 0.7165 -0.0036 C 0 0 0
+ -0.2355 -0.6989 -0.0025 C 0 0 0
+ 1.0637 1.4394 -0.0026 C 0 0 0
+ -1.4078 1.4390 0.0000 C 0 0 0
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+ -1.3859 2.4856 0.0000 H 0 0 0
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+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+18458-01-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -0.0358 -0.2145 0.4475 C 0 0 0
+ -1.4956 -0.3867 0.7797 C 0 0 0
+ 0.5368 1.0435 0.4798 C 0 0 0
+ 0.7320 -1.3149 0.1160 C 0 0 0
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+ -2.0713 -1.2486 0.0000 H 0 0 0
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+ 11 21 1 0
+ 11 22 1 0
+ 11 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1204-60-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.0474 -0.3894 0.0730 C 0 0 0
+ -1.4915 -0.0515 0.0175 C 0 0 0
+ 0.9074 0.6022 -0.1225 C 0 0 0
+ 0.3534 -1.7008 0.3271 C 0 0 0
+ -2.3904 -0.9228 -0.5946 C 0 0 0
+ -1.9540 1.1350 0.5821 C 0 0 0
+ 2.2642 0.2765 -0.0682 C 0 0 0
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+ -3.7322 -0.6038 -0.6430 C 0 0 0
+ -3.2983 1.4441 0.5280 C 0 0 0
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+ -0.3531 -2.4537 0.0000 H 0 0 0
+ -2.1168 -1.9183 0.0000 H 0 0 0
+ -1.2790 1.9162 0.0000 H 0 0 0
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+ 8 19 1 0
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+ 11 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+124-09-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 0.6087 -0.4634 0.0000 C 0 0 0
+ -0.6087 0.4634 0.0000 C 0 0 0
+ 1.8882 0.3755 0.0000 C 0 0 0
+ -1.8882 -0.3755 0.0000 C 0 0 0
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+ -3.1056 0.5513 0.0000 C 0 0 0
+ 4.3341 0.2542 0.0000 N 0 0 0
+ -4.3341 -0.2542 0.0000 N 0 0 0
+ -0.1851 -1.2920 0.0000 H 0 0 0
+ 1.3423 -1.3458 0.0000 H 0 0 0
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+ -1.3423 1.3458 0.0000 H 0 0 0
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+ 1.1546 1.2579 0.0000 H 0 0 0
+ -2.6820 -1.2041 0.0000 H 0 0 0
+ -1.1546 -1.2579 0.0000 H 0 0 0
+ 2.3118 -1.3799 0.0000 H 0 0 0
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+ -2.3118 1.3799 0.0000 H 0 0 0
+ -3.8392 1.4337 0.0000 H 0 0 0
+ 5.3588 -0.2622 0.0000 H 0 0 0
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+ -5.3588 0.2622 0.0000 H 0 0 0
+ -4.2690 -1.3998 0.0000 H 0 0 0
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+ 7 22 1 0
+ 8 23 1 0
+ 8 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3740-52-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 0.9743 0.4258 -0.0572 C 0 0 0
+ 0.2770 -0.6706 -0.5285 C 0 0 0
+ 2.2707 0.2764 0.3995 C 0 0 0
+ 0.3353 1.7609 -0.0472 N 0 3 0
+ 0.8759 -1.9166 -0.5433 C 0 0 0
+ -1.1362 -0.5079 -1.0258 C 0 0 0
+ 2.8694 -0.9692 0.3847 C 0 0 0
+ -0.0298 2.2692 -1.0921 O 0 0 0
+ 0.1745 2.3511 1.0061 O 0 5 0
+ 2.1720 -2.0658 -0.0872 C 0 0 0
+ -2.0971 -0.7051 0.1182 C 0 0 0
+ -3.4193 -0.6061 -0.0911 O 0 0 0
+ -1.6774 -0.9524 1.2239 O 0 0 0
+ 2.8382 1.0735 0.0000 H 0 0 0
+ 0.3084 -2.7137 0.0000 H 0 0 0
+ -0.6394 0.3351 0.0000 H 0 0 0
+ -1.7050 0.2883 0.0000 H 0 0 0
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+ -4.3951 -0.5330 0.0000 H 0 0 0
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+ 5 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+ 7 18 1 0
+ 10 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4316-73-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.4467 -0.6614 0.0000 C 0 0 0
+ -0.9149 -0.0157 0.0000 C 0 0 0
+ 1.4826 0.3802 0.0000 N 0 0 0
+ -2.0194 -0.7785 0.0000 O 0 0 0
+ -1.0125 1.1886 0.0000 O 0 0 0
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+ -0.1349 -1.5971 0.0000 H 0 0 0
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+ -2.9259 -1.4046 0.0000 H 0 0 0
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+ 3 6 1 0
+ 1 7 1 0
+ 1 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5307-02-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.7098 0.2699 0.0018 C 0 0 0
+ -0.7152 -1.1233 0.0004 C 0 0 0
+ 0.4927 0.9557 0.0017 C 0 0 0
+ -1.8845 0.9554 -0.0024 O 0 0 0
+ 0.4831 -1.8204 -0.0010 C 0 0 0
+ -1.9327 -1.8204 0.0010 N 0 0 0
+ 1.6912 0.2538 0.0003 C 0 0 0
+ -1.5518 2.3451 0.0003 C 0 0 0
+ 1.6833 -1.1342 -0.0011 C 0 0 0
+ 2.9076 0.9465 -0.0003 N 0 0 0
+ 0.4987 1.9970 0.0000 H 0 0 0
+ 0.4792 -2.8617 0.0000 H 0 0 0
+ -2.8327 -1.2965 0.0000 H 0 0 0
+ -1.9364 -2.8617 0.0000 H 0 0 0
+ -0.5391 2.1026 0.0000 H 0 0 0
+ -1.3093 3.3578 0.0000 H 0 0 0
+ -2.5645 2.5876 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 6 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-73-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.6769 -1.2103 -0.0021 C 0 0 0
+ -0.7096 -1.1915 -0.0013 C 0 0 0
+ 1.3866 -0.0188 -0.0015 C 0 0 0
+ 1.3403 -2.3964 0.0021 O 0 0 0
+ -1.3866 0.0190 0.0001 C 0 0 0
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+ -0.6771 1.2102 0.0008 C 0 0 0
+ -2.7454 0.0375 0.0004 O 0 0 0
+ 1.4052 2.3589 0.0006 O 0 0 0
+ -1.2418 -2.0850 0.0000 H 0 0 0
+ 2.4264 -0.0330 0.0000 H 0 0 0
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+ -1.1848 2.1178 0.0000 H 0 0 0
+ -3.7852 0.0517 0.0000 H 0 0 0
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+ 2 5 1 0
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+ 6 9 1 0
+ 6 7 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+779-03-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.2063 0.9486 -0.0026 C 0 0 0
+ -1.2103 -0.5168 -0.0018 C 0 0 0
+ 0.0001 1.6482 -0.0024 C 0 0 0
+ -2.4427 1.6296 0.0022 C 0 0 0
+ 0.0001 -1.2241 -0.0003 C 0 0 0
+ -2.4468 -1.1919 -0.0021 C 0 0 0
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+ -3.5993 0.9182 0.0075 C 0 0 0
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+ 0.0002 -2.6119 0.0000 N 0 0 0
+ -3.6017 -0.4764 -0.0032 C 0 0 0
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+ 3.5992 0.9183 -0.0009 C 0 0 0
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+ -2.4755 -2.2375 0.0000 H 0 0 0
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+ 8 19 1 0
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+ 10 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+77784-22-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 48 1 V2000
+ -0.9388 0.4987 -0.0013 C 0 0 0
+ -1.5016 -0.7925 -0.0617 C 0 0 0
+ 0.5211 0.6279 0.0485 C 0 0 0
+ -1.7794 1.6171 0.0153 C 0 0 0
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+ -1.5094 2.9539 0.0656 O 0 0 0
+ 0.7146 -1.8184 -0.0405 C 0 0 0
+ -1.1834 -3.2466 -0.1975 N 0 0 0
+ -3.7003 0.1571 -0.0808 C 0 0 0
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+ -2.4473 -3.2742 0.5414 C 0 0 0
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+ 8 26 1 0
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+ 20 38 1 0
+ 24 39 1 0
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+ 24 41 1 0
+ 25 42 1 0
+ 25 43 1 0
+ 25 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+72492-12-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -2.6536 0.1356 0.0003 C 0 0 0
+ -1.6323 -0.9779 0.0000 C 0 0 0
+ -1.9159 1.3541 0.0014 O 0 0 0
+ -3.9664 -0.0033 -0.7662 C 0 0 0
+ -3.9675 -0.0044 0.7645 C 0 0 0
+ -0.3341 -0.2804 -0.0002 C 0 0 0
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+ -0.5861 1.1024 0.0006 C 0 0 0
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+ -3.7672 1.0241 0.0000 H 0 0 0
+ -4.8905 0.4878 0.0000 H 0 0 0
+ -4.8918 0.4865 0.0000 H 0 0 0
+ -4.1662 -1.0319 0.0000 H 0 0 0
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+ 0.3136 3.0217 0.0000 H 0 0 0
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+ 5.2498 -0.1696 0.0000 H 0 0 0
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+ 3.8930 1.4242 0.0000 H 0 0 0
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+ 2 6 1 0
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+ 9 20 1 0
+ 10 21 1 0
+ 12 22 1 0
+ 14 23 1 0
+ 14 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1985-51-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 36 1 V2000
+ 0.0000 -0.1561 0.0000 C 0 0 0
+ -1.2492 0.7272 0.0000 C 0 0 0
+ 1.2492 0.7272 0.0000 C 0 0 0
+ 0.0000 -1.0394 1.2493 C 0 0 0
+ 0.0000 -1.0395 -1.2492 C 0 0 0
+ -2.4348 -0.1111 0.0000 O 0 0 0
+ 2.4348 -0.1111 0.0000 O 0 0 0
+ -3.6591 0.4529 0.0000 C 0 0 0
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+ -4.8589 -0.3955 0.0000 C 0 0 0
+ -3.7706 1.6631 0.0000 O 0 0 0
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+ -4.7206 -1.8962 0.0000 C 0 0 0
+ -6.0677 0.1613 0.0000 C 0 0 0
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+ 6.0677 0.1613 0.0000 C 0 0 0
+ -0.5500 1.5105 0.0000 H 0 0 0
+ -1.9484 1.5105 0.0000 H 0 0 0
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+ -1.0500 -1.0394 0.0000 H 0 0 0
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+ -3.6750 -1.7998 0.0000 H 0 0 0
+ -6.1641 1.2069 0.0000 H 0 0 0
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+ 16 34 1 0
+ 16 35 1 0
+ 17 36 1 0
+ 17 37 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+82-71-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.0064 2.6877 -0.0010 N 0 3 0
+ -0.0253 3.2978 -1.0550 O 0 5 0
+ 0.0042 3.2956 1.0544 O 0 0 0
+ -0.0027 1.2075 -0.0026 C 0 0 0
+ 1.1987 0.5163 -0.0230 C 0 0 0
+ -1.2008 0.5100 0.0221 C 0 0 0
+ 2.3747 1.1971 -0.0410 O 0 0 0
+ 1.1996 -0.8716 -0.0245 C 0 0 0
+ -2.3801 1.1847 0.0473 O 0 0 0
+ -1.1946 -0.8775 0.0205 C 0 0 0
+ 2.4821 -1.6103 -0.0462 N 0 3 0
+ 0.0044 -1.5643 -0.0061 C 0 0 0
+ -2.4733 -1.6228 0.0468 N 0 3 0
+ 2.6121 -2.5839 -0.7665 O 0 0 0
+ 3.4076 -1.2445 0.6561 O 0 5 0
+ -2.5960 -2.5965 0.7681 O 0 0 0
+ -3.4028 -1.2623 -0.6530 O 0 5 0
+ 3.2714 1.7162 0.0000 H 0 0 0
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+ 16 13 2 0
+ 17 13 1 0
+ 10 12 1 0
+ 7 18 1 0
+ 9 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91-62-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.2135 0.6525 -0.0030 C 0 0 0
+ -0.4701 -0.7412 -0.0009 C 0 0 0
+ 1.1128 1.1140 -0.0024 C 0 0 0
+ -1.3005 1.5464 0.0001 C 0 0 0
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+ -2.5633 1.0254 0.0051 C 0 0 0
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+ -2.7456 -0.3555 -0.0023 C 0 0 0
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+ 4 13 1 0
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+ 8 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+132898-07-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ 0.7191 -0.3073 -0.0020 C 0 0 0
+ -0.7193 -0.5620 -0.0015 C 0 0 0
+ 1.1726 1.0355 -0.0008 C 0 0 0
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+ -1.5943 0.5275 0.0002 C 0 0 0
+ -1.4714 -1.6862 -0.0023 N 0 0 0
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+ -1.0976 1.8333 0.0013 C 0 0 0
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+ -5.0214 1.2827 0.0000 H 0 0 0
+ -4.6636 -0.1465 0.0000 H 0 0 0
+ -1.2668 3.6575 0.0000 H 0 0 0
+ -2.7345 3.7870 0.0000 H 0 0 0
+ -2.8640 2.3193 0.0000 H 0 0 0
+ -4.7728 -1.9155 0.0000 H 0 0 0
+ -3.5986 -3.2856 0.0000 H 0 0 0
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+ 18 31 1 0
+ 18 32 1 0
+ 18 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+504-88-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 1.9077 0.0114 0.0290 C 0 0 0
+ 0.5049 0.5163 0.2482 C 0 0 0
+ 2.9569 0.7640 0.3959 O 0 0 0
+ 2.0881 -1.0729 -0.4726 O 0 0 0
+ -0.4965 -0.5258 -0.2541 C 0 0 0
+ -1.8603 -0.0350 -0.0410 N 0 3 0
+ -2.2241 1.0009 -0.5683 O 0 0 0
+ -2.6303 -0.6628 0.6636 O 0 5 0
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+ -0.2802 1.0833 0.0000 H 0 0 0
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+ -0.9484 -1.3823 0.0000 H 0 0 0
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+ 5 6 1 0
+ 6 7 2 0
+ 6 8 1 0
+ 2 9 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+533-73-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.6921 0.7519 0.0019 C 0 0 0
+ -1.1027 -0.5775 0.0004 C 0 0 0
+ 0.6591 1.0576 0.0018 C 0 0 0
+ -1.6160 1.7498 -0.0023 O 0 0 0
+ -0.1601 -1.5927 -0.0011 C 0 0 0
+ -2.4293 -0.8803 0.0009 O 0 0 0
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+ 1.1877 -1.2860 -0.0012 C 0 0 0
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+ 0.9677 2.0497 0.0000 H 0 0 0
+ -2.3219 2.5122 0.0000 H 0 0 0
+ -0.4665 -2.5855 0.0000 H 0 0 0
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+ 5 12 1 0
+ 6 13 1 0
+ 8 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+113163-21-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 0.1709 -0.3574 0.2231 C 0 0 0
+ -1.2399 -0.3380 0.1170 C 0 0 0
+ 0.8899 0.8155 0.0485 C 0 0 0
+ 0.8916 -1.6109 0.5113 C 0 0 0
+ -1.8861 0.8892 -0.1705 C 0 0 0
+ -1.9623 -1.4469 0.2827 N 0 0 0
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+ -1.1224 2.0554 -0.3435 C 0 0 0
+ -3.2897 0.9115 -0.2776 C 0 0 0
+ -3.2703 -1.4311 0.1845 C 0 0 0
+ 2.9269 -0.5420 -0.3698 C 0 0 1
+ 2.7622 0.9228 1.5425 O 0 0 0
+ -3.9690 -0.2597 -0.0968 C 0 0 0
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+ 0.3479 -2.4813 0.0000 H 0 0 0
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+ -1.5947 2.9665 0.0000 H 0 0 0
+ -3.7949 1.8048 0.0000 H 0 0 0
+ -3.7825 -2.3204 0.0000 H 0 0 0
+ 3.9488 -0.6367 0.0000 H 0 0 0
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+ -4.9952 -0.2660 0.0000 H 0 0 0
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+ 15 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96-17-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ -0.0816 -0.1965 -0.2191 C 0 0 0
+ -1.1202 0.7567 0.3757 C 0 0 0
+ 1.2595 0.0608 0.4183 C 0 0 0
+ -0.5043 -1.6425 0.0483 C 0 0 0
+ -2.4818 0.4955 -0.2714 C 0 0 0
+ 2.1982 0.3949 -0.2640 O 0 0 0
+ 0.2023 0.8038 0.0000 H 0 0 0
+ -0.2711 1.3569 0.0000 H 0 0 0
+ -1.5275 1.7134 0.0000 H 0 0 0
+ 1.5326 -0.9425 0.0000 H 0 0 0
+ -1.5024 -1.3507 0.0000 H 0 0 0
+ -0.7961 -2.6406 0.0000 H 0 0 0
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+ -2.6777 1.5167 0.0000 H 0 0 0
+ -3.5030 0.2996 0.0000 H 0 0 0
+ -2.2859 -0.5257 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+121-50-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 2.3938 0.0172 -0.0006 C 0 0 0
+ 0.8900 0.1151 -0.0008 C 0 0 0
+ 2.9449 1.3030 -0.0022 F 0 0 0
+ 2.8162 -0.6698 1.1426 F 0 0 0
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+ -1.8733 0.3047 -0.0013 C 0 0 0
+ -2.0397 -2.1045 0.0023 N 0 0 0
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+ 8 11 1 0
+ 10 12 1 0
+ 9 10 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 9 15 1 0
+ 11 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+23214-92-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 68 72 1 V2000
+ -0.0751 1.9940 0.6790 C 0 0 0
+ -0.4882 0.8076 0.1281 C 0 0 0
+ 1.2932 2.2665 0.8169 C 0 0 0
+ -1.0418 3.0433 1.1650 C 0 0 0
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+ 0.4561 -0.1402 -0.2911 C 0 0 0
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+ -2.4304 2.8126 0.5732 C 0 0 2
+ -2.8229 1.3512 0.8207 C 0 0 0
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+ 39 67 1 0
+ 39 68 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+23740-25-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ -0.6122 0.3857 0.0220 C 0 0 0
+ -1.3801 -0.7955 0.0089 C 0 0 0
+ 0.8593 0.3121 0.0164 C 0 0 0
+ -1.2590 1.6201 0.0462 C 0 0 0
+ -0.7764 -2.0700 -0.0120 C 0 0 0
+ -2.7963 -0.7102 0.0174 C 0 0 0
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+ -0.7660 2.8896 0.0604 O 0 0 0
+ 0.6963 -2.1749 -0.0204 C 0 0 0
+ -1.5308 -3.1587 -0.0235 N 0 0 0
+ -3.4186 0.5495 0.0373 C 0 0 0
+ -3.5304 -1.9058 0.0049 C 0 0 0
+ 2.8959 -1.0075 -0.0114 C 0 0 0
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+ -3.0300 3.0024 0.0825 O 0 0 0
+ -1.8626 3.7347 -0.3331 C 0 0 0
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+ -4.4617 0.6162 0.0000 H 0 0 0
+ -4.5754 -1.8882 0.0000 H 0 0 0
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+ -1.1316 4.4817 0.0000 H 0 0 0
+ -2.5184 4.5486 0.0000 H 0 0 0
+ -3.3912 -3.9992 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 18 29 1 0
+ 18 30 1 0
+ 20 31 1 0
+ 23 32 1 0
+ 23 33 1 0
+ 23 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97055-37-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ -0.2682 0.1219 -0.0120 C 0 0 0
+ -1.5815 0.3406 -0.0284 C 0 0 0
+ 0.6859 1.2765 0.1545 C 0 0 0
+ 0.2640 -1.2809 -0.1536 C 0 0 0
+ -2.5158 -0.7949 -0.0441 C 0 0 0
+ -2.1909 1.9661 -0.0312 Cl 0 0 0
+ 1.6768 1.0279 1.6401 Cl 0 0 0
+ 1.7707 1.3717 -1.2825 Cl 0 0 0
+ 1.3167 -1.3797 -1.6140 Cl 0 0 0
+ 1.2253 -1.7096 1.3103 Cl 0 0 0
+ -3.0137 -1.2740 1.1132 O 0 0 0
+ -2.8390 -1.3013 -1.1006 O 0 0 0
+ 0.3060 1.9995 0.0000 H 0 0 0
+ -0.3297 -1.8418 0.0000 H 0 0 0
+ -3.6022 -1.8403 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 5 12 2 0
+ 3 13 1 0
+ 4 14 1 0
+ 11 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+95152-79-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ -0.3979 0.4225 0.0520 C 0 0 0
+ -1.2160 -0.6504 -0.0738 C 0 0 0
+ 1.0853 0.3924 0.0475 C 0 0 0
+ -1.1676 1.5236 0.1763 N 0 0 0
+ -2.5263 -0.1891 -0.0186 N 0 0 0
+ -0.7908 -2.0608 -0.2406 N 0 3 0
+ 1.8030 1.3887 -0.6112 C 0 0 0
+ 1.7662 -0.6295 0.7070 C 0 0 0
+ -2.4186 1.1692 0.1318 C 0 0 0
+ -3.8005 -0.7105 -0.0796 C 0 0 0
+ -0.6171 -2.5166 -1.3567 O 0 0 0
+ -0.6151 -2.7638 0.7384 O 0 5 0
+ 3.1829 1.3559 -0.6117 C 0 0 0
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+ -4.1166 1.6931 0.1873 S 0 0 0
+ -4.8673 0.0817 0.0141 C 0 0 0
+ 3.8533 0.3366 0.0399 C 0 0 0
+ -6.3284 -0.2849 -0.0286 C 0 0 0
+ 5.3333 0.3068 0.0359 N 0 3 0
+ 5.9260 -0.5897 0.6090 O 0 0 0
+ 5.9584 1.1789 -0.5406 O 0 5 0
+ 1.3525 2.2948 0.0000 H 0 0 0
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+ 7 22 1 0
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+ 10 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 18 27 1 0
+ 18 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3722-54-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 37 1 V2000
+ 0.9725 0.9303 -0.1715 C 0 0 0
+ 0.9793 -0.4635 0.0003 C 0 0 0
+ -0.1048 1.6224 -0.5555 O 0 0 0
+ 2.1622 1.6234 0.0523 C 0 0 0
+ 2.1565 -1.1496 0.3221 C 0 0 0
+ -0.3003 -1.1851 -0.1429 C 0 0 0
+ -1.2995 1.0693 -0.3181 C 0 0 0
+ 3.3179 0.9463 0.3992 C 0 0 0
+ 3.3248 -0.4384 0.5271 C 0 0 0
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+ -1.4923 -0.3043 -0.1201 C 0 0 0
+ -0.3704 -2.3944 -0.2684 O 0 0 0
+ -2.4209 1.9037 -0.2698 C 0 0 0
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+ -2.7625 -0.8321 0.0949 C 0 0 0
+ -3.6738 1.3810 -0.0502 C 0 0 0
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+ -3.8563 0.0135 0.1289 C 0 0 0
+ -5.1028 -0.4888 0.3356 O 0 0 0
+ -6.0035 0.6204 0.3163 C 0 0 0
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+ 4.2203 -0.9387 0.0000 H 0 0 0
+ -2.2958 2.9219 0.0000 H 0 0 0
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+ 2.7914 -3.9636 0.0000 H 0 0 0
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+ -2.8977 -1.8490 0.0000 H 0 0 0
+ -4.4879 2.0052 0.0000 H 0 0 0
+ 5.2701 0.7146 0.0000 H 0 0 0
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+ 5.0051 2.7490 0.0000 H 0 0 0
+ -5.2072 1.2670 0.0000 H 0 0 0
+ -6.6501 1.4167 0.0000 H 0 0 0
+ -6.7998 -0.0262 0.0000 H 0 0 0
+ 1 2 2 0
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+ 3 7 1 0
+ 4 8 2 0
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+ 18 30 1 0
+ 18 31 1 0
+ 18 32 1 0
+ 21 33 1 0
+ 21 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-50-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.0000 0.0000 0.3982 N 0 0 0
+ -0.0480 -1.3601 -0.1549 C 0 0 0
+ 1.2018 0.6385 -0.1548 C 0 0 0
+ -1.1538 0.7216 -0.1548 C 0 0 0
+ -1.0680 -1.3241 0.0000 H 0 0 0
+ -0.0840 -2.3801 0.0000 H 0 0 0
+ 0.9720 -1.3961 0.0000 H 0 0 0
+ 1.6807 -0.2628 0.0000 H 0 0 0
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+ 0.7229 1.5398 0.0000 H 0 0 0
+ -0.6126 1.5870 0.0000 H 0 0 0
+ -2.0192 1.2628 0.0000 H 0 0 0
+ -1.6950 -0.1438 0.0000 H 0 0 0
+ 1 2 1 0
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+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1734-79-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -1.8537 -0.0090 0.0037 C 0 0 0
+ -1.4158 -1.3224 0.0028 C 0 0 0
+ -0.9420 1.0324 0.0032 C 0 0 0
+ -3.3047 0.2831 -0.0010 N 0 3 0
+ -0.0663 -1.6030 0.0014 C 0 0 0
+ 0.4114 0.7688 0.0018 C 0 0 0
+ -3.6936 1.4374 -0.0003 O 0 0 0
+ -4.1099 -0.6307 -0.0057 O 0 5 0
+ 0.8622 -0.5558 0.0009 C 0 0 0
+ 2.3036 -0.8460 -0.0001 C 0 0 0
+ 3.1984 0.1696 -0.0005 C 0 0 0
+ 4.5809 -0.1087 -0.0015 C 0 0 0
+ 5.3837 0.8025 -0.0019 O 0 0 0
+ -2.1057 -2.0980 0.0000 H 0 0 0
+ -1.2781 2.0146 0.0000 H 0 0 0
+ 0.2604 -2.5883 0.0000 H 0 0 0
+ 1.0940 1.5509 0.0000 H 0 0 0
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+ 4.9123 -1.0924 0.0000 H 0 0 0
+ 1 2 1 0
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+ 3 15 1 0
+ 5 16 1 0
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+ 10 18 1 0
+ 11 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+768-52-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ 0.2340 0.0550 -0.3375 C 0 0 0
+ 0.7882 -1.1702 0.0101 C 0 0 0
+ 1.0292 1.1941 -0.3536 C 0 0 0
+ -1.1184 0.1406 -0.6759 N 0 0 0
+ 2.1273 -1.2524 0.3386 C 0 0 0
+ 2.3672 1.1049 -0.0241 C 0 0 0
+ -2.1447 -0.1073 0.3398 C 0 0 0
+ 2.9159 -0.1167 0.3217 C 0 0 0
+ -2.8274 1.2116 0.7075 C 0 0 0
+ -3.1850 -1.0830 -0.2141 C 0 0 0
+ 0.2135 -2.0037 0.0000 H 0 0 0
+ 0.5912 2.1069 0.0000 H 0 0 0
+ -1.2063 1.1492 0.0000 H 0 0 0
+ 2.5688 -2.1635 0.0000 H 0 0 0
+ 2.9452 1.9361 0.0000 H 0 0 0
+ -1.6636 -0.9981 0.0000 H 0 0 0
+ 3.9240 -0.2101 0.0000 H 0 0 0
+ -1.9283 1.6770 0.0000 H 0 0 0
+ -3.2928 2.1107 0.0000 H 0 0 0
+ -3.7265 0.7462 0.0000 H 0 0 0
+ -3.8776 -0.3445 0.0000 H 0 0 0
+ -3.9235 -1.7756 0.0000 H 0 0 0
+ -2.4924 -1.8215 0.0000 H 0 0 0
+ 1 2 2 0
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+ 8 17 1 0
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+ 9 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+64896-26-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -1.5797 -0.3422 0.0013 C 0 0 0
+ -2.5548 0.6558 -0.0058 C 0 0 0
+ -0.2579 -0.0048 -0.0013 N 0 0 0
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+ 20 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+80-09-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 0.0000 -1.4931 0.0000 S 0 0 0
+ -1.4200 -0.4500 -0.0002 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+105708-80-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 43 1 V2000
+ -5.2722 -0.1148 -0.4826 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7570-36-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
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+ 14 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121-69-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.2646 0.0001 0.0032 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3366-65-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7379-35-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ -0.4024 -0.0001 0.0030 C 0 0 0
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+ 6 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+75-69-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 5 4 1 V2000
+ 0.0000 0.0000 -0.2718 C 0 0 0
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+ 1 4 1 0
+ 1 5 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+98911-07-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -0.2345 1.4635 -0.0136 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2272-11-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 65 63 1 V2000
+ -2.2494 -1.7007 -0.8504 C 0 0 0
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+ 21 60 1 0
+ 22 61 1 0
+ 22 62 1 0
+ 23 63 1 0
+ 23 64 1 0
+ 24 65 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+816-57-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ -0.1286 -0.2815 -0.2546 N 0 0 0
+ 1.2475 -0.1764 -0.7462 C 0 0 0
+ -0.8531 0.8338 -0.0362 C 0 0 0
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+ -1.8034 1.2034 -0.9176 N 0 0 0
+ -0.6496 1.5060 0.9551 O 0 0 0
+ -1.7774 -1.5280 0.4133 O 0 0 0
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+ 0.8681 -0.9939 0.0000 H 0 0 0
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+ 2 5 1 0
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+ 3 7 2 0
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+ 2 10 1 0
+ 2 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+ 9 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+82017-48-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -1.1954 0.0218 0.0756 C 0 0 1
+ -0.5387 -1.1267 -0.5688 N 0 0 0
+ -0.9146 1.2842 -0.7298 C 0 0 0
+ -2.6823 -0.2170 0.1332 C 0 0 0
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+ -3.1480 -1.2375 -0.3157 O 0 0 0
+ 1.5667 -0.5860 0.5616 C 0 0 0
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+ 2.0468 0.8151 -0.4800 S 0 0 0
+ 0.7902 -0.0816 1.7797 C 0 0 0
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+ -0.2364 0.1670 0.0000 H 0 0 0
+ -1.1455 -1.8834 0.0000 H 0 0 0
+ -1.1828 2.2163 0.0000 H 0 0 0
+ -1.8841 1.2545 0.0000 H 0 0 0
+ -4.1282 1.4337 0.0000 H 0 0 0
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+ 12 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+214-17-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ 0.6552 -0.4246 -0.0006 C 0 0 0
+ -0.7761 -0.0962 -0.0004 C 0 0 0
+ 1.5861 0.6293 -0.0003 C 0 0 0
+ 1.0923 -1.7591 0.0048 C 0 0 0
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+ -2.5089 1.6713 0.0006 C 0 0 0
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+ -3.0936 -0.7387 -0.0015 C 0 0 0
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+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3365-85-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ -1.3861 0.0009 -0.0016 C 0 0 0
+ -2.8687 0.0010 -0.0017 C 0 0 0
+ -0.6887 1.2086 0.0006 C 0 0 0
+ -0.6886 -1.2073 0.0020 C 0 0 0
+ -3.5669 -0.9259 -0.7747 C 0 0 0
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+ -4.9456 -0.9242 -0.7728 C 0 0 0
+ -4.9453 0.9223 0.7747 C 0 0 0
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+ 3.5674 0.9266 -0.7742 C 0 0 0
+ 4.9452 -0.9270 0.7692 C 0 0 0
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+ 15 31 1 0
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+ 18 34 1 0
+ 20 35 1 0
+ 20 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+835-71-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 0.0900 0.0132 -0.0024 C 0 0 0
+ -1.3883 0.0112 -0.0022 C 0 0 0
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+ 16 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+53-96-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.7153 -0.3586 -0.2163 C 0 0 0
+ -2.1903 -0.4083 -0.0639 C 0 0 0
+ -0.2819 0.9605 -0.1025 C 0 0 0
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+ -0.0868 -2.3612 0.0000 H 0 0 0
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+ 13 26 1 0
+ 14 27 1 0
+ 16 28 1 0
+ 16 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105361-86-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -0.0693 -0.3841 0.0737 C 0 0 0
+ -1.5157 -0.0560 0.0185 C 0 0 0
+ 0.8757 0.6117 -0.1256 C 0 0 0
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+ -3.7533 -0.6253 -0.6381 C 0 0 0
+ -3.3319 1.4291 0.5261 C 0 0 0
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+ -4.2137 0.5555 -0.0836 C 0 0 0
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+ 0.5804 1.5981 0.0000 H 0 0 0
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+ 11 22 1 0
+ 13 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106589-49-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 41 1 V2000
+ -1.1885 0.1813 -0.0149 C 0 0 0
+ -2.4824 -0.5121 -0.0124 C 0 0 0
+ -1.1578 1.5995 0.0400 C 0 0 0
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+ -3.6706 0.2474 0.0423 C 0 0 0
+ -2.5554 -1.9053 -0.0628 C 0 0 0
+ -0.0007 2.2501 0.0419 N 0 0 0
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+ 22 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+82-05-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ -1.1029 -0.1388 0.0024 C 0 0 0
+ -0.0934 -1.1228 0.0023 C 0 0 0
+ -0.7832 1.2379 0.0016 C 0 0 0
+ -2.4617 -0.5343 -0.0026 C 0 0 0
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+ -3.1339 1.7724 0.0018 C 0 0 0
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+ 17 27 1 0
+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+68931-03-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 64 63 1 V2000
+ -0.2346 1.3546 0.8471 C 0 0 0
+ -1.4394 2.0467 0.9498 C 0 0 0
+ 0.9529 2.0544 0.7115 C 0 0 0
+ -0.2241 -0.0047 0.8855 O 0 0 0
+ -2.6442 1.3437 1.0876 N 0 0 0
+ -1.4434 3.4330 0.9157 C 0 0 0
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+ -0.2539 4.1242 0.7801 C 0 0 0
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+ -6.7615 2.4674 0.0433 C 0 0 0
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+ 26 63 1 0
+ 27 64 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+20265-97-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ -3.1962 0.8934 0.1095 C 0 0 0
+ -4.0502 -0.1016 0.5611 C 0 0 0
+ -1.9682 0.5573 -0.4412 C 0 0 0
+ -3.5653 2.1991 0.2015 O 0 0 0
+ -3.6785 -1.4284 0.4629 C 0 0 0
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+ 9 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2757-90-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 36 1 V2000
+ -2.5677 -1.0003 0.0807 C 0 0 0
+ -3.6583 -1.4174 0.8327 C 0 0 0
+ -2.6924 0.0881 -0.7737 C 0 0 0
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+ -4.8628 -0.7493 0.7290 C 0 0 0
+ -3.8994 0.7514 -0.8726 C 0 0 0
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+ 0.8824 -0.8466 0.0434 C 0 0 0
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+ 4.4082 0.4670 -0.6671 C 0 0 1
+ 5.5342 0.8599 0.2542 C 0 0 0
+ 4.8497 -0.6287 -1.5404 N 0 0 0
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+ 17 34 1 0
+ 17 35 1 0
+ 18 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13014-18-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 1.5397 0.3994 -0.0005 C 0 0 0
+ 0.0331 0.3671 -0.0011 C 0 0 0
+ 2.1041 2.1118 -0.0023 Cl 0 0 0
+ 2.1582 -0.4358 1.4728 Cl 0 0 0
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+ -0.6326 -0.8456 0.0001 C 0 0 0
+ -0.6835 1.5493 0.0031 C 0 0 0
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+ -2.0652 1.5205 0.0031 C 0 0 0
+ -2.7322 0.3080 -0.0011 C 0 0 0
+ -4.4679 0.2720 -0.0012 Cl 0 0 0
+ -0.1838 2.4586 0.0000 H 0 0 0
+ -2.5155 -1.7844 0.0000 H 0 0 0
+ -2.6025 2.4081 0.0000 H 0 0 0
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+ 6 9 1 0
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+ 8 11 2 0
+ 11 12 1 0
+ 10 11 1 0
+ 7 13 1 0
+ 8 14 1 0
+ 10 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+128-13-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 68 71 1 V2000
+ 0.1408 -0.7568 0.5256 C 0 0 1
+ 1.3489 -0.7946 -0.3909 C 0 0 1
+ -0.7469 0.4252 0.0501 C 0 0 1
+ -0.8263 -1.9391 0.4001 C 0 0 0
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+ 27 68 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+56-72-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 39 1 V2000
+ -1.3916 0.1864 -0.7434 C 0 0 0
+ -1.8336 -0.9633 -0.0630 C 0 0 0
+ -0.0612 0.2838 -1.1229 C 0 0 0
+ -2.2637 1.1782 -1.0248 O 0 0 0
+ -3.2403 -1.0566 0.3335 C 0 0 0
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+ 3.5164 1.3429 0.0000 H 0 0 0
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+ 21 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+ 22 37 1 0
+ 22 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1198-61-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ 0.0001 -1.6535 -0.0014 C 0 0 0
+ -1.2001 -0.9603 -0.0009 C 0 0 0
+ 1.2000 -0.9606 -0.0012 C 0 0 0
+ 0.0000 -3.0045 0.0037 F 0 0 0
+ -1.1997 0.4245 -0.0003 C 0 0 0
+ -2.3703 -1.6355 -0.0015 F 0 0 0
+ 1.1996 0.4246 -0.0006 C 0 0 0
+ 2.3701 -1.6359 -0.0012 F 0 0 0
+ 0.0002 1.1169 0.0003 C 0 0 0
+ -2.7028 1.2929 0.0003 Cl 0 0 0
+ 2.7028 1.2929 0.0002 Cl 0 0 0
+ 0.0002 2.4679 0.0009 F 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+ 7 11 1 0
+ 9 12 1 0
+ 7 9 2 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+824-94-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -2.2167 -0.0667 -0.9352 C 0 0 0
+ -3.1854 0.2221 0.5579 Cl 0 0 0
+ -0.7538 -0.1341 -0.5796 C 0 0 0
+ -0.1791 -1.3474 -0.2498 C 0 0 0
+ 0.0127 1.0169 -0.5893 C 0 0 0
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+ 1.9318 -0.2580 0.0723 C 0 0 0
+ 3.2511 -0.3189 0.3930 O 0 0 0
+ 3.7607 1.0129 0.2992 C 0 0 0
+ -2.8907 -0.8166 0.0000 H 0 0 0
+ -1.8275 -0.9968 0.0000 H 0 0 0
+ -0.7386 -2.1862 0.0000 H 0 0 0
+ -0.4436 1.9160 0.0000 H 0 0 0
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+ 2 1 1 0
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+ 7 16 1 0
+ 10 17 1 0
+ 10 18 1 0
+ 10 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+603-87-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 1.8913 0.0013 0.0198 N 0 3 0
+ 2.6833 -0.6483 -0.6392 O 0 5 0
+ 2.2760 0.9647 0.6581 O 0 0 0
+ 0.4603 -0.3765 0.0401 C 0 0 0
+ -0.5151 0.6013 -0.0582 C 0 0 0
+ 0.0978 -1.7068 0.1516 C 0 0 0
+ -0.1601 1.9092 -0.1740 O 0 0 0
+ -1.8615 0.2421 -0.0388 C 0 0 0
+ -1.2372 -2.0639 0.1710 C 0 0 0
+ -2.8518 1.2262 -0.1383 N 0 0 0
+ -2.2174 -1.0931 0.0790 C 0 0 0
+ 0.8285 -2.4410 0.0000 H 0 0 0
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+ -1.5031 -3.0650 0.0000 H 0 0 0
+ -2.5868 2.2276 0.0000 H 0 0 0
+ -3.8515 0.9550 0.0000 H 0 0 0
+ -3.2171 -1.3643 0.0000 H 0 0 0
+ 2 1 1 0
+ 3 1 2 0
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+ 9 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+ 9 14 1 0
+ 10 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50-35-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ 0.0394 -0.6459 0.3827 N 0 0 0
+ -1.3106 -1.1553 0.6362 C 0 0 0
+ 0.3830 0.6540 0.4260 C 0 0 0
+ 1.0998 -1.4169 0.0815 C 0 0 0
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+ -0.3653 1.5771 0.6766 O 0 0 0
+ 2.2792 -0.5449 -0.1020 C 0 0 0
+ 1.0899 -2.6269 -0.0219 O 0 0 0
+ -2.8984 0.7167 0.2628 N 0 0 0
+ -2.2550 0.2011 2.3083 O 0 0 0
+ -2.0436 -0.5836 -1.6720 C 0 0 0
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+ -2.8816 0.5091 -1.0623 C 0 0 0
+ 4.0372 1.5915 -0.2989 C 0 0 0
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+ -3.5543 1.2144 -1.7830 O 0 0 0
+ -0.7664 -2.0086 0.0000 H 0 0 0
+ -2.8457 -2.0682 0.0000 H 0 0 0
+ -1.3558 -2.5831 0.0000 H 0 0 0
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+ 5.4805 0.1244 0.0000 H 0 0 0
+ 1 2 1 0
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+ 6 22 1 0
+ 11 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 17 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+618-39-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 1.6767 -0.0265 0.0021 C 0 0 0
+ 2.3155 -1.1615 0.0028 N 0 0 0
+ 2.3787 1.1591 -0.0045 N 0 0 0
+ 0.1960 -0.0102 0.0022 C 0 0 0
+ -0.4907 1.2033 0.0014 C 0 0 0
+ -0.5174 -1.2088 -0.0028 C 0 0 0
+ -1.8708 1.2120 0.0010 C 0 0 0
+ -1.8969 -1.1872 -0.0032 C 0 0 0
+ -2.5727 0.0202 0.0014 C 0 0 0
+ 2.8243 -2.0655 0.0000 H 0 0 0
+ 3.4160 1.1477 0.0000 H 0 0 0
+ 1.8699 2.0631 0.0000 H 0 0 0
+ 0.0347 2.0978 0.0000 H 0 0 0
+ -0.0118 -2.1146 0.0000 H 0 0 0
+ -2.3827 2.1142 0.0000 H 0 0 0
+ -2.4285 -2.0780 0.0000 H 0 0 0
+ -3.6100 0.0316 0.0000 H 0 0 0
+ 2 1 2 0
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+ 9 7 2 0
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+ 2 10 1 0
+ 3 11 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2244-16-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -0.9358 0.0644 0.3862 C 0 0 1
+ -0.1577 -0.9691 -0.4406 C 0 0 0
+ -0.4879 1.4673 -0.0210 C 0 0 0
+ -2.4115 -0.0884 0.1212 C 0 0 0
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+ -3.2278 -0.3718 1.1058 C 0 0 0
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+ 0.1452 0.2479 0.0000 H 0 0 0
+ -1.1361 -1.4641 0.0000 H 0 0 0
+ 0.1573 -2.0194 0.0000 H 0 0 0
+ -0.4412 2.5628 0.0000 H 0 0 0
+ -1.5675 1.6591 0.0000 H 0 0 0
+ 1.4345 2.6112 0.0000 H 0 0 0
+ -2.6110 1.1283 0.0000 H 0 0 0
+ -3.9914 0.4219 0.0000 H 0 0 0
+ -3.2850 -0.9585 0.0000 H 0 0 0
+ -4.0571 0.3454 0.0000 H 0 0 0
+ -3.4343 -1.4486 0.0000 H 0 0 0
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+ 7 18 1 0
+ 7 19 1 0
+ 7 20 1 0
+ 8 21 1 0
+ 8 22 1 0
+ 11 23 1 0
+ 11 24 1 0
+ 11 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+70021-98-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ 0.5536 0.0020 -0.0077 C 0 0 0
+ -0.7473 0.5368 0.0113 C 0 0 0
+ 1.6686 0.8742 0.0202 C 0 0 0
+ 0.7340 -1.3999 -0.0485 C 0 0 0
+ -1.8660 -0.3295 -0.0164 C 0 0 0
+ -0.9356 1.9359 0.0575 C 0 0 0
+ 3.0292 0.3026 -0.0001 C 0 0 0
+ 1.4680 2.2498 0.0665 C 0 0 0
+ 2.0865 -1.9559 -0.0687 C 0 0 0
+ -0.3842 -2.2411 -0.0697 C 0 0 0
+ -3.2074 0.2541 0.0042 C 0 0 0
+ -1.6705 -1.7117 -0.0620 C 0 0 0
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+ -2.2441 2.4607 0.0757 C 0 0 0
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+ -3.3482 1.6236 0.0499 C 0 0 0
+ -4.4031 -0.6195 -0.0241 N 0 3 0
+ 4.5039 -1.6405 -0.0655 C 0 0 0
+ 5.4190 0.5783 0.0076 C 0 0 0
+ -5.3628 -0.3164 -0.7103 O 0 0 0
+ -4.4306 -1.8072 0.7464 O 0 5 0
+ 5.5941 -0.7942 -0.0380 C 0 0 0
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+ -0.2507 -3.2844 0.0000 H 0 0 0
+ -2.5012 -2.3570 0.0000 H 0 0 0
+ 0.0543 3.8242 0.0000 H 0 0 0
+ -2.3843 3.5032 0.0000 H 0 0 0
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+ -4.3129 2.0427 0.0000 H 0 0 0
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+ 12 27 1 0
+ 13 28 1 0
+ 14 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 23 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97851-14-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 0.3994 -0.1654 0.3535 C 0 0 0
+ -0.9615 0.4255 0.3466 C 0 0 0
+ 1.4897 0.5871 -0.0801 C 0 0 0
+ 0.5909 -1.4720 0.7988 C 0 0 0
+ -2.0564 -0.3451 -0.0390 C 0 0 0
+ -1.1501 1.7517 0.7314 C 0 0 0
+ 2.7534 0.0354 -0.0721 C 0 0 0
+ 1.8573 -2.0185 0.8045 C 0 0 0
+ -3.3204 0.2097 -0.0430 C 0 0 0
+ -2.4181 2.2960 0.7235 C 0 0 0
+ 2.9404 -1.2683 0.3676 C 0 0 0
+ 3.9117 0.8339 -0.5323 N 0 3 0
+ -3.5011 1.5277 0.3351 C 0 0 0
+ -4.4846 -0.6076 -0.4524 N 0 3 0
+ 4.1868 -1.8093 0.3743 O 0 0 0
+ 4.0227 1.9981 -0.1918 O 0 0 0
+ 4.7538 0.3268 -1.2515 O 0 5 0
+ -5.6004 -0.1192 -0.4564 O 0 0 0
+ -4.3268 -1.7685 -0.7853 O 0 5 0
+ 1.3935 1.5834 0.0000 H 0 0 0
+ -0.2032 -2.0813 0.0000 H 0 0 0
+ -1.9566 -1.3411 0.0000 H 0 0 0
+ -0.3553 2.3601 0.0000 H 0 0 0
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+ -2.5238 3.2914 0.0000 H 0 0 0
+ -4.4196 1.9256 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 3 20 1 0
+ 4 21 1 0
+ 5 22 1 0
+ 6 23 1 0
+ 8 24 1 0
+ 10 25 1 0
+ 13 26 1 0
+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+89811-25-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ -1.3795 -0.0410 -0.0342 C 0 0 0
+ -2.5772 -0.6532 0.0741 O 0 0 0
+ -1.6098 1.3085 -0.2035 C 0 0 0
+ -0.1124 -0.6708 0.0219 C 0 0 0
+ -3.5545 0.2589 -0.0203 C 0 0 0
+ -3.0023 1.4805 -0.1920 C 0 0 0
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+ -5.0055 -0.0258 0.0510 N 0 3 0
+ 2.2847 -0.5613 -0.0457 C 0 0 0
+ -5.8101 0.8833 -0.0471 O 0 0 0
+ -5.3948 -1.1693 0.2079 O 0 5 0
+ 3.4082 0.1729 -0.1688 N 0 0 0
+ 2.3593 -1.7663 0.1137 O 0 0 0
+ 4.7191 -0.4785 -0.1107 C 0 0 0
+ 5.8186 0.5725 -0.2755 C 0 0 0
+ 5.7113 1.6037 0.8497 C 0 0 0
+ 7.1877 -0.1079 -0.2149 C 0 0 0
+ -0.9103 2.0411 0.0000 H 0 0 0
+ -0.0529 -1.6820 0.0000 H 0 0 0
+ -3.4983 2.3637 0.0000 H 0 0 0
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+ 15 25 1 0
+ 16 26 1 0
+ 16 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+156-25-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ 0.6419 0.3626 -0.0017 C 0 0 0
+ -0.7103 0.5446 -0.0018 N 0 0 0
+ 1.4986 1.4691 -0.0017 C 0 0 0
+ 1.1755 -0.9306 0.0042 C 0 0 0
+ -1.4986 -0.4765 -0.0019 N 0 0 0
+ 2.8619 1.2815 -0.0011 C 0 0 0
+ 2.5403 -1.1100 0.0047 C 0 0 0
+ -2.8536 -0.2942 -0.0020 C 0 0 0
+ 3.3890 -0.0070 -0.0006 C 0 0 0
+ -3.7209 -1.3948 -0.0020 C 0 0 0
+ -3.3977 0.9931 0.0038 C 0 0 0
+ 4.7690 -0.1927 -0.0004 N 0 0 0
+ -5.0836 -1.1553 -0.0017 C 0 0 0
+ -4.7026 1.1677 0.0042 N 0 0 0
+ 5.3258 -1.5478 0.0001 C 0 0 0
+ 5.6642 0.9670 -0.0009 C 0 0 0
+ -5.5422 0.1498 -0.0012 C 0 0 0
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+ -3.3497 -2.3671 0.0000 H 0 0 0
+ -2.7662 1.8204 0.0000 H 0 0 0
+ -5.7568 -1.9490 0.0000 H 0 0 0
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+ 13 24 1 0
+ 15 25 1 0
+ 15 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 16 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106-47-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.9742 0.0001 0.0018 C 0 0 0
+ -1.2783 -1.2022 0.0013 C 0 0 0
+ -1.2785 1.2020 0.0014 C 0 0 0
+ -3.3716 0.0001 -0.0031 N 0 0 0
+ 0.1025 -1.1993 0.0004 C 0 0 0
+ 0.1028 1.1990 0.0005 C 0 0 0
+ 0.7933 0.0001 0.0000 C 0 0 0
+ 2.5293 0.0000 -0.0006 Cl 0 0 0
+ -1.7968 -2.1035 0.0000 H 0 0 0
+ -1.7969 2.1034 0.0000 H 0 0 0
+ -3.8915 0.9006 0.0000 H 0 0 0
+ -3.8915 -0.9004 0.0000 H 0 0 0
+ 0.6238 -2.0990 0.0000 H 0 0 0
+ 0.6242 2.0987 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
+ 5 7 1 0
+ 7 8 1 0
+ 6 7 2 0
+ 2 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+532-27-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.8333 0.1001 -0.0010 C 0 0 0
+ -0.6210 0.3259 -0.0002 C 0 0 0
+ 1.7135 1.1871 0.0003 C 0 0 0
+ 1.3422 -1.2024 0.0026 C 0 0 0
+ -1.5658 -0.8482 -0.0017 C 0 0 0
+ -1.0589 1.4566 0.0017 O 0 0 0
+ 3.0745 0.9673 -0.0005 C 0 0 0
+ 2.7062 -1.4057 0.0018 C 0 0 0
+ -3.2669 -0.2506 -0.0003 Cl 0 0 0
+ 3.5706 -0.3250 -0.0027 C 0 0 0
+ 1.3410 2.1618 0.0000 H 0 0 0
+ 0.6916 -2.0183 0.0000 H 0 0 0
+ -2.0207 -1.7873 0.0000 H 0 0 0
+ -0.6841 -1.4063 0.0000 H 0 0 0
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+ 4.6017 -0.4851 0.0000 H 0 0 0
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+ 3 7 2 0
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+ 8 10 2 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+18810-04-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 34 1 V2000
+ -3.1110 0.1428 -0.3170 C 0 0 0
+ -4.3071 0.1323 0.6370 C 0 0 1
+ -1.8128 0.1341 0.4928 C 0 0 0
+ -5.5858 0.1409 -0.1606 C 0 0 0
+ -4.2581 -1.0762 1.4706 N 0 0 0
+ -0.6167 0.1446 -0.4612 C 0 0 0
+ -6.1553 1.3070 -0.5032 O 0 0 0
+ -6.0982 -0.9021 -0.4917 O 0 0 0
+ 0.6815 0.1359 0.3486 C 0 0 0
+ 1.8299 0.1459 -0.5674 N 0 0 0
+ 3.0373 0.1370 0.2694 C 0 0 0
+ 4.2781 0.1468 -0.6256 C 0 0 0
+ 5.5167 0.1376 0.2328 C 0 0 0
+ 4.2703 -1.0434 -1.4866 N 0 0 0
+ 6.0682 1.2959 0.6277 O 0 0 0
+ 6.0133 -0.9124 0.5656 O 0 0 0
+ -2.6562 0.9277 0.0000 H 0 0 0
+ -3.5674 0.9267 0.0000 H 0 0 0
+ -4.3080 1.0394 0.0000 H 0 0 0
+ -2.2676 -0.6508 0.0000 H 0 0 0
+ -1.3564 -0.6498 0.0000 H 0 0 0
+ -5.0247 -1.5612 0.0000 H 0 0 0
+ -3.4548 -1.4976 0.0000 H 0 0 0
+ -0.1619 0.9295 0.0000 H 0 0 0
+ -1.0731 0.9285 0.0000 H 0 0 0
+ -6.5534 2.1221 0.0000 H 0 0 0
+ 0.2267 -0.6490 0.0000 H 0 0 0
+ 1.1379 -0.6481 0.0000 H 0 0 0
+ 1.8293 1.0530 0.0000 H 0 0 0
+ 2.5819 -0.6476 0.0000 H 0 0 0
+ 3.4931 -0.6473 0.0000 H 0 0 0
+ 4.2779 1.0539 0.0000 H 0 0 0
+ 3.4818 -1.4918 0.0000 H 0 0 0
+ 5.0529 -1.5021 0.0000 H 0 0 0
+ 6.4582 2.1149 0.0000 H 0 0 0
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+ 11 30 1 0
+ 11 31 1 0
+ 12 32 1 0
+ 14 33 1 0
+ 14 34 1 0
+ 15 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+394-69-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -0.5812 0.8967 -0.0026 C 0 0 0
+ -0.0023 -0.3968 -0.0016 C 0 0 0
+ 0.2607 2.0224 -0.0019 C 0 0 0
+ -1.9112 1.0299 0.0014 N 0 0 0
+ 1.3978 -0.5311 0.0004 C 0 0 0
+ -0.8462 -1.5220 -0.0023 C 0 0 0
+ 1.6117 1.8569 -0.0003 C 0 0 0
+ -2.7010 -0.0169 0.0062 C 0 0 0
+ 2.1808 0.5857 0.0015 C 0 0 0
+ 1.9633 -1.7581 0.0018 F 0 0 0
+ -2.1969 -1.3150 -0.0039 C 0 0 0
+ -0.1454 2.9740 0.0000 H 0 0 0
+ -0.4551 -2.4799 0.0000 H 0 0 0
+ 2.2262 2.6893 0.0000 H 0 0 0
+ -3.7258 0.1254 0.0000 H 0 0 0
+ 3.2107 0.4873 0.0000 H 0 0 0
+ -2.8444 -2.1219 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 6 2 0
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+ 7 9 1 0
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+ 3 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+18296-44-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 60 62 1 V2000
+ 0.6412 1.1630 -0.5365 C 0 0 2
+ -0.2043 0.2162 0.3089 C 0 0 2
+ 1.8719 0.3059 -0.8781 C 0 0 2
+ 0.7389 2.6533 -0.2712 C 0 0 0
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+ 30 60 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1694-20-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 0.4754 0.3950 -0.0011 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+20702-77-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 79 82 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+69866-21-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 85 94 1 V2000
+ -7.0915 -1.5450 -0.0931 C 0 0 0
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+ 51 85 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+150-90-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 13 1 V2000
+ -2.9394 -1.1354 0.1902 C 0 0 0
+ -3.9118 -0.0208 0.4783 C 0 0 0
+ -1.9133 -1.2375 0.8486 O 0 0 0
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+ -5.1005 -0.1205 -0.4798 C 0 0 0
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+ -5.8362 1.7969 0.7007 O 0 0 0
+ -7.0990 1.0962 -0.8501 O 0 0 0
+ 6.6853 -0.2941 0.2800 Na 0 3 0
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+ 6 8 1 0
+ 2 11 1 0
+ 2 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 4 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+89641-97-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ -0.3177 0.0301 -0.0024 C 0 0 0
+ -1.3769 0.9680 -0.0019 C 0 0 0
+ 1.0036 0.4225 -0.0004 C 0 0 0
+ -1.1704 -1.5234 0.0014 S 0 0 0
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+ -1.0185 2.3350 0.0000 C 0 0 0
+ 1.3107 1.7578 0.0021 C 0 0 0
+ 2.0824 -0.5908 -0.0005 N 0 3 0
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+ 5 9 2 0
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+ 7 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+456-27-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.9716 0.0001 0.0038 C 0 0 0
+ -0.2828 -1.2002 0.0040 C 0 0 0
+ -0.2830 1.2000 0.0020 C 0 0 0
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+ -3.0606 -1.0548 -0.0042 O 0 5 0
+ 1.7978 0.0001 0.0005 C 0 0 0
+ 3.1528 0.0001 -0.0015 N 0 3 0
+ 4.1863 0.0001 -0.0031 N 0 0 0
+ -0.8037 -2.0942 0.0000 H 0 0 0
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+ 1.6102 -2.1056 0.0000 H 0 0 0
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+ 6 9 2 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 12 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+80657-17-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 45 1 V2000
+ 1.8579 -0.6860 -0.5521 C 0 0 1
+ 0.5678 -0.8820 0.2203 C 0 0 1
+ 2.5447 0.5611 0.0744 C 0 0 2
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+ -3.6584 -0.9147 0.2276 C 0 0 0
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+ -4.1433 -1.8399 0.0000 H 0 0 0
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+ 13 35 1 0
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+ 18 41 1 0
+ 18 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+59-67-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.1514 -0.0480 0.0033 C 0 0 0
+ 0.5525 -1.2586 0.0029 C 0 0 0
+ 0.5668 1.1493 0.0009 C 0 0 0
+ -1.6285 -0.0378 0.0001 C 0 0 0
+ 1.9356 -1.2130 0.0001 C 0 0 0
+ 1.8834 1.1401 -0.0016 N 0 0 0
+ -2.2941 1.1334 0.0005 O 0 0 0
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+ 2.5726 0.0147 -0.0021 C 0 0 0
+ 0.0501 -2.1662 0.0000 H 0 0 0
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+ 4 8 2 0
+ 5 9 2 0
+ 6 9 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+ 9 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1155-38-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ 0.8726 2.1547 -0.2534 C 0 0 0
+ -0.1366 1.0337 -0.1533 C 0 0 0
+ 2.3631 1.7861 -0.2509 C 0 0 0
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+ 15 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+603-02-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 1.0537 0.0874 -0.0048 C 0 0 0
+ -0.2132 -0.4647 -0.0244 C 0 0 0
+ 1.2089 1.4594 0.0658 C 0 0 0
+ 2.2444 -0.7906 -0.0533 N 0 3 0
+ -1.3253 0.3551 0.0266 C 0 0 0
+ -0.3824 -1.9602 -0.1020 C 0 0 0
+ 0.0972 2.2789 0.1169 C 0 0 0
+ 2.5903 2.0613 0.0876 C 0 0 0
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+ 2.7400 -1.2023 0.9803 O 0 5 0
+ -1.1702 1.7266 0.0978 C 0 0 0
+ -2.6822 -0.2361 0.0047 N 0 3 0
+ -3.4086 -0.0578 -0.9565 O 0 0 0
+ -3.0722 -0.9008 0.9478 O 0 5 0
+ -1.4119 -1.8437 0.0000 H 0 0 0
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+ 11 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+104-87-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.8679 -0.2736 0.0024 C 0 0 0
+ -0.0031 -1.3729 0.0013 C 0 0 0
+ -0.3407 1.0215 0.0020 C 0 0 0
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+ -0.9765 1.8422 0.0000 H 0 0 0
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+ 4 12 1 0
+ 5 13 1 0
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+ 9 15 1 0
+ 9 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+73-24-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 16 1 V2000
+ -0.2089 0.5153 -0.0020 C 0 0 0
+ -0.6885 -0.8052 -0.0012 C 0 0 0
+ 1.1822 0.7158 -0.0002 C 0 0 0
+ -1.2893 1.3325 0.0010 N 0 0 0
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+ -2.0572 -0.7105 -0.0024 N 0 0 0
+ 1.9756 -0.3501 0.0021 N 0 0 0
+ 1.7133 1.9938 -0.0013 N 0 0 0
+ -2.3751 0.6150 0.0034 C 0 0 0
+ 1.4777 -1.5734 0.0006 C 0 0 0
+ -2.7135 -1.4861 0.0000 H 0 0 0
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+ -3.3202 0.9878 0.0000 H 0 0 0
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+ 6 11 1 0
+ 8 12 1 0
+ 8 13 1 0
+ 9 14 1 0
+ 10 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99-48-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 27 1 V2000
+ -0.8496 -0.0479 0.3075 C 0 0 0
+ -0.1502 -0.6565 -0.9146 C 0 0 0
+ -0.3633 1.3932 0.4756 C 0 0 0
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+ -3.1221 -0.7061 0.9105 C 0 0 0
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+ -1.2150 -1.0291 0.0000 H 0 0 0
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+ -0.2727 2.4363 0.0000 H 0 0 0
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+ 11 26 1 0
+ 11 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+148-24-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.4499 0.9601 -0.0026 C 0 0 0
+ -0.0289 -0.3924 -0.0015 C 0 0 0
+ 0.5093 1.9862 -0.0015 C 0 0 0
+ -1.8280 1.2456 0.0010 C 0 0 0
+ 1.3524 -0.6798 0.0003 C 0 0 0
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+ 1.8342 1.6720 0.0007 C 0 0 0
+ -2.7033 0.1968 0.0054 C 0 0 0
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+ 1.7818 -1.9686 0.0018 O 0 0 0
+ -2.2218 -1.1102 -0.0030 C 0 0 0
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+ 10 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+286-99-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ 2.0076 0.6304 0.6828 C 0 0 0
+ 1.9388 -0.4632 -0.3642 C 0 0 0
+ 3.1502 0.2045 -0.0575 O 0 0 0
+ 1.4787 1.9563 0.2012 C 0 0 0
+ 1.7677 -1.8400 0.1449 C 0 0 0
+ 0.2040 1.7651 -0.6227 C 0 0 0
+ 0.3938 -2.4200 -0.1964 C 0 0 0
+ -1.0180 1.9221 0.2845 C 0 0 0
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+ -1.9007 -1.6595 0.4358 C 0 0 0
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+ -1.6867 2.6913 0.0000 H 0 0 0
+ 0.2279 -0.7232 0.0000 H 0 0 0
+ -1.0521 -0.3590 0.0000 H 0 0 0
+ -2.2633 2.4813 0.0000 H 0 0 0
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+ -2.6440 -2.3568 0.0000 H 0 0 0
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+ -4.0834 -0.6864 0.0000 H 0 0 0
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+ 13 34 1 0
+ 13 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+555-16-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.9675 -0.0275 0.0038 C 0 0 0
+ -0.3905 -1.2858 0.0034 C 0 0 0
+ -0.1734 1.1058 0.0025 C 0 0 0
+ -2.4415 0.1064 -0.0007 N 0 3 0
+ 0.9818 -1.4188 0.0018 C 0 0 0
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+ -3.1434 -0.8890 -0.0047 O 0 5 0
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+ -0.9925 -2.1313 0.0000 H 0 0 0
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+ 6 9 2 0
+ 2 12 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+102-06-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 2.0099 0.0147 -0.3849 C 0 0 0
+ 0.6679 -0.3524 -0.5290 N 0 0 0
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+ -1.2722 -1.4464 0.3224 N 0 0 0
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+ 8 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 12 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78-81-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.5215 0.0000 -0.3525 C 0 0 0
+ -0.6813 -0.7065 0.2760 C 0 0 0
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+ 5 15 1 0
+ 5 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+101901-07-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 45 1 V2000
+ 2.3038 0.3162 -0.3367 C 0 0 0
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+ 22 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+623-15-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 1.0861 0.2666 -0.0013 C 0 0 0
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+ 9 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+303-45-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 68 71 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+41340-36-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1506-02-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 46 1 V2000
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+ 18 45 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+81-61-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -1.2862 0.7466 0.0575 C 0 0 0
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+ 20 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+42978-43-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 45 1 V2000
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+ 9 17 1 0
+ 12 18 2 0
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+ 20 22 1 0
+ 8 26 1 0
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+ 17 34 1 0
+ 18 35 1 0
+ 19 36 1 0
+ 20 37 1 0
+ 22 38 1 0
+ 24 39 1 0
+ 24 40 1 0
+ 24 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+117-79-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.0110 0.5200 0.0789 C 0 0 0
+ -0.8753 -0.8828 0.0586 C 0 0 0
+ 0.1925 1.3702 0.2182 C 0 0 0
+ -2.2690 1.0931 -0.0373 C 0 0 0
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+ 1.6624 -0.6355 0.0061 C 0 0 0
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+ -3.2540 -1.1076 -0.1840 C 0 0 0
+ 2.6531 1.5680 -0.1344 C 0 0 0
+ -4.6530 0.8475 -0.2908 N 0 0 0
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+ 3.8954 0.9843 -0.3134 C 0 0 0
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+ -2.3736 2.1266 0.0000 H 0 0 0
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+ -4.7551 1.8813 0.0000 H 0 0 0
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+ 13 21 1 0
+ 14 22 1 0
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+ 15 24 1 0
+ 16 25 1 0
+ 17 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+68603-42-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 53 52 1 V2000
+ 4.5489 0.0903 -0.1013 N 0 0 0
+ 3.3253 -0.1622 0.4042 C 0 0 0
+ 5.1240 -0.8041 -1.1090 C 0 0 0
+ 5.3014 1.2625 0.3526 C 0 0 0
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+ 19 49 1 0
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+ 20 52 1 0
+ 20 53 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+61499-28-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ 0.0716 -0.6474 -0.6809 N 0 0 0
+ -1.1769 -0.0191 -1.1201 C 0 0 0
+ 1.3583 -0.0308 -1.0131 C 0 0 0
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+ -3.0450 1.4871 -0.4244 C 0 0 0
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+ -1.9718 -0.3084 0.0000 H 0 0 0
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+ -2.5755 2.1908 0.0000 H 0 0 0
+ -3.7487 1.9566 0.0000 H 0 0 0
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+ 5 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+130933-91-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 42 1 V2000
+ -1.3908 -0.1370 -0.2960 C 0 0 0
+ -2.0708 -1.4549 -0.5275 C 0 0 2
+ 0.0213 -0.0994 -0.1986 C 0 0 0
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+ -3.5281 -1.5336 -0.1153 C 0 0 1
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+ -3.6064 0.9700 -0.2754 C 0 0 2
+ -1.4705 2.2435 0.0169 C 0 0 0
+ -4.1197 -0.2633 0.4726 C 0 0 2
+ 2.0827 1.2632 0.1202 C 0 0 0
+ -0.1189 2.3473 0.1191 C 0 0 0
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+ 22 36 1 0
+ 23 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+63358-49-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 60 62 1 V2000
+ -0.2859 -1.4758 -0.4595 C 0 0 2
+ -1.5369 -1.8786 0.3252 C 0 0 2
+ 0.3804 -0.2810 0.0649 N 0 0 0
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+ 34 60 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+52315-07-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 49 1 V2000
+ -2.4842 -0.9965 0.4934 C 0 0 2
+ -3.4000 0.0703 -0.1099 C 0 0 2
+ -2.4961 0.4189 1.0743 C 0 0 0
+ -1.2701 -1.1698 -0.3823 C 0 0 0
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+ 27 46 1 0
+ 28 47 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1904-98-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -0.5192 0.9350 -0.0024 C 0 0 0
+ -0.7657 -0.4479 -0.0017 C 0 0 0
+ 0.7372 1.3690 -0.0014 N 0 0 0
+ -1.7509 1.5392 0.0014 N 0 0 0
+ 0.3358 -1.3210 0.0000 C 0 0 0
+ -2.1113 -0.6139 -0.0030 N 0 0 0
+ 1.7454 0.5121 0.0002 C 0 0 0
+ -2.6913 0.5505 0.0041 C 0 0 0
+ 1.5583 -0.8015 0.0009 N 0 0 0
+ 0.1506 -2.6922 0.0011 N 0 0 0
+ 3.0406 1.0032 0.0008 N 0 0 0
+ -1.9307 2.5433 0.0000 H 0 0 0
+ -3.7001 0.7021 0.0000 H 0 0 0
+ -0.7932 -3.0794 0.0000 H 0 0 0
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+ 10 14 1 0
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+ 11 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16051-77-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -0.4397 -0.3650 -0.8556 C 0 0 0
+ -1.6816 0.5686 -0.8892 C 0 0 0
+ 0.6242 0.5260 -0.1619 C 0 0 0
+ -0.7938 -1.4160 0.0670 O 0 0 0
+ -2.8426 -0.3356 -0.4243 C 0 0 0
+ -1.4771 1.5934 0.0869 O 0 0 0
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+ -2.1817 -1.7124 -0.1949 C 0 0 0
+ -3.3626 0.1552 0.8130 O 0 0 0
+ 2.8134 -0.0848 0.0646 N 0 3 0
+ 2.9748 0.6890 -0.8621 O 0 0 0
+ 3.7675 -0.6759 0.5376 O 0 5 0
+ 0.3211 -0.8847 0.0000 H 0 0 0
+ -2.4656 1.0525 0.0000 H 0 0 0
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+ -3.5865 -0.8791 0.0000 H 0 0 0
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+ -0.3887 2.2645 0.0000 H 0 0 0
+ -3.0412 -2.0443 0.0000 H 0 0 0
+ -1.9187 -2.5954 0.0000 H 0 0 0
+ -4.0326 0.7876 0.0000 H 0 0 0
+ 1 2 1 0
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+ 2 15 1 0
+ 3 16 1 0
+ 5 17 1 0
+ 7 18 1 0
+ 7 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2835-39-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 1.3742 0.0685 -0.8489 C 0 0 0
+ 0.1560 0.6846 -0.2106 C 0 0 0
+ 2.4331 -0.1962 0.2233 C 0 0 0
+ -1.0180 0.0344 -0.2391 O 0 0 0
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+ -2.1917 0.6280 0.3759 C 0 0 0
+ -3.3696 -0.2967 0.2063 C 0 0 0
+ -3.2223 -1.4366 -0.4223 C 0 0 0
+ 0.5901 -0.5318 0.0000 H 0 0 0
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+ 1.1168 -1.1842 0.0000 H 0 0 0
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+ -1.6228 1.4352 0.0000 H 0 0 0
+ -2.9078 1.3080 0.0000 H 0 0 0
+ -4.2836 0.0773 0.0000 H 0 0 0
+ -4.0072 -2.0359 0.0000 H 0 0 0
+ -2.3108 -1.8167 0.0000 H 0 0 0
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+ 7 17 1 0
+ 7 18 1 0
+ 7 19 1 0
+ 8 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1551-44-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ 1.0649 0.1977 -0.1307 C 0 0 0
+ -0.2269 0.6133 0.3857 O 0 0 0
+ 2.0433 1.3721 -0.0621 C 0 0 0
+ 1.6011 -0.9625 0.7103 C 0 0 0
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+ -2.6914 0.4800 0.4521 C 0 0 0
+ -1.2870 -0.8053 -0.9363 O 0 0 0
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+ -3.7984 -0.3130 -0.2454 C 0 0 0
+ -5.1597 0.1249 0.2987 C 0 0 0
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+ -3.4610 1.1778 0.0000 H 0 0 0
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+ -4.3181 -1.2125 0.0000 H 0 0 0
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+ 8 23 1 0
+ 10 24 1 0
+ 10 25 1 0
+ 11 26 1 0
+ 11 27 1 0
+ 12 28 1 0
+ 12 29 1 0
+ 12 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95741-57-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -1.7695 0.3551 -0.0015 C 0 0 0
+ -1.1077 -0.8773 -0.0007 C 0 0 0
+ -0.8763 1.4317 -0.0012 C 0 0 0
+ -3.1603 0.4946 0.0030 C 0 0 0
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+ 0.4802 0.8466 0.0001 C 0 0 0
+ -1.4262 2.7020 -0.0022 C 0 0 0
+ -3.9283 -0.6824 0.0087 C 0 0 0
+ -3.6793 1.8006 0.0009 C 0 0 0
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+ -0.8020 3.5453 0.0000 H 0 0 0
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+ -4.9950 -2.5669 0.0000 H 0 0 0
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+ 14 28 1 0
+ 16 29 1 0
+ 16 30 1 0
+ 16 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+23452-05-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ 1.0877 -0.3951 0.0279 C 0 0 0
+ -0.3854 -0.3043 0.0313 C 0 0 0
+ 1.8353 0.7757 0.2376 C 0 0 0
+ 1.7363 -1.6090 -0.1833 C 0 0 0
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+ 1.2009 1.9579 0.4475 O 0 0 0
+ 3.2186 0.7127 0.2317 C 0 0 0
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+ 0.9347 -2.8647 -0.4103 C 0 0 0
+ -0.0483 2.1385 -0.0508 C 0 0 0
+ -2.3512 1.1332 -0.0117 C 0 0 0
+ -2.5815 -1.2639 0.0733 C 0 0 0
+ 3.8554 -0.5007 0.0235 C 0 0 0
+ -0.3974 3.2086 -0.5124 O 0 0 0
+ -3.1513 0.0035 0.0306 C 0 0 0
+ -2.9113 2.3681 -0.0545 O 0 0 0
+ -3.3825 -2.3590 0.1149 O 0 0 0
+ 5.2125 -0.5586 0.0184 O 0 0 0
+ -4.7306 -1.8853 0.1033 C 0 0 0
+ -0.7849 -2.3724 0.0000 H 0 0 0
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+ -4.3865 -0.9060 0.0000 H 0 0 0
+ -5.7099 -1.5412 0.0000 H 0 0 0
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+ 19 29 1 0
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+ 20 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+29852-26-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.1962 0.5939 -0.1121 C 0 0 0
+ -1.5315 1.0319 -0.0630 C 0 0 0
+ 0.8493 1.5140 0.0833 C 0 0 0
+ 0.0956 -0.8187 -0.3605 C 0 0 0
+ -2.5871 0.1131 -0.2580 C 0 0 0
+ -1.8067 2.3965 0.1832 C 0 0 0
+ 2.2256 1.0252 0.0258 C 0 0 0
+ 0.5504 2.8675 0.3273 C 0 0 0
+ -1.0202 -1.7457 -0.5529 C 0 0 0
+ 1.4106 -1.2501 -0.4093 C 0 0 0
+ -2.2929 -1.2952 -0.5109 C 0 0 0
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+ -3.1403 2.8212 0.2299 C 0 0 0
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+ -0.7482 -3.2054 -0.8108 C 0 0 0
+ -4.1610 1.9144 0.0375 C 0 0 0
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+ -0.6768 -4.0898 0.7588 Cl 0 0 0
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+ 17 30 1 0
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+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+20927-95-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ -0.2412 -0.0266 -0.0027 C 0 0 0
+ -1.6426 -0.4881 -0.0017 C 0 0 0
+ -0.3031 1.3741 -0.0003 C 0 0 0
+ 0.9895 -0.6736 -0.0003 C 0 0 0
+ -2.4252 0.6748 0.0012 C 0 0 0
+ -2.2481 -1.7402 -0.0034 C 0 0 0
+ -1.6020 1.7463 0.0020 O 0 0 0
+ 0.8790 2.1044 -0.0002 C 0 0 0
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+ -3.8103 0.5595 0.0032 C 0 0 0
+ -3.6239 -1.8348 -0.0022 C 0 0 0
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+ -4.4003 -0.6868 0.0023 C 0 0 0
+ 4.4927 0.0378 -0.0010 O 0 0 0
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+ 1.0330 -1.7119 0.0000 H 0 0 0
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+ -4.4021 1.4138 0.0000 H 0 0 0
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+ 11 14 1 0
+ 4 17 1 0
+ 6 18 1 0
+ 8 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 14 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3764-01-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ -2.7132 1.5163 0.0006 Cl 0 0 0
+ -1.1913 0.6811 -0.0018 C 0 0 0
+ -0.0002 1.3911 0.0005 C 0 0 0
+ -1.1523 -0.6433 -0.0002 N 0 0 0
+ 1.1914 0.6810 -0.0010 C 0 0 0
+ -0.0001 -1.2853 -0.0014 C 0 0 0
+ 2.7133 1.5162 0.0012 Cl 0 0 0
+ 1.1524 -0.6432 -0.0045 N 0 0 0
+ -0.0001 -3.0213 0.0013 Cl 0 0 0
+ -0.0003 2.4311 0.0000 H 0 0 0
+ 2 1 1 0
+ 3 2 2 0
+ 4 2 1 0
+ 5 3 1 0
+ 6 4 2 0
+ 7 5 1 0
+ 8 5 2 0
+ 9 6 1 0
+ 6 8 1 0
+ 3 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+84-56-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ -0.3127 -0.0570 -0.0021 C 0 0 0
+ -1.7489 -0.3757 -0.0014 C 0 0 0
+ 0.0957 1.3483 -0.0004 C 0 0 0
+ 0.6376 -1.0652 0.0015 C 0 0 0
+ -2.6829 0.6813 0.0009 C 0 0 0
+ -2.1639 -1.6381 -0.0025 N 0 0 0
+ 1.4455 1.6830 -0.0006 C 0 0 0
+ -0.9290 2.3912 0.0019 C 0 0 0
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+ -2.2369 2.0695 0.0021 C 0 0 0
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+ -3.4429 -1.9428 -0.0015 C 0 0 0
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+ 4.3004 -1.3748 0.0032 C 0 0 0
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+ 0.3400 -2.0696 0.0000 H 0 0 0
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+ -0.6430 3.3989 0.0000 H 0 0 0
+ -2.9514 2.8356 0.0000 H 0 0 0
+ -4.7754 1.1299 0.0000 H 0 0 0
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+ 10 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+119-75-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.2526 0.5714 1.2417 N 0 0 0
+ -0.9763 0.6996 0.5896 C 0 0 0
+ 1.4327 0.4902 0.4983 C 0 0 0
+ -1.5715 -0.4092 0.0016 C 0 0 0
+ -1.6087 1.9356 0.5327 C 0 0 0
+ 2.6385 0.2216 1.1335 C 0 0 0
+ 1.4021 0.6723 -0.8789 C 0 0 0
+ -0.9047 -1.7292 0.0655 N 0 3 0
+ -2.7865 -0.2788 -0.6422 C 0 0 0
+ -2.8232 2.0588 -0.1126 C 0 0 0
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+ 2.5702 0.5909 -1.6105 C 0 0 0
+ -0.8619 -2.4384 -0.9239 O 0 0 0
+ -0.3988 -2.1062 1.1073 O 0 5 0
+ -3.4103 0.9538 -0.7019 C 0 0 0
+ 3.7699 0.3285 -0.9741 C 0 0 0
+ 0.1736 -0.3417 0.0000 H 0 0 0
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+ 0.7234 1.2882 0.0000 H 0 0 0
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+ 10 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+82789-18-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ -1.2394 3.5616 0.0194 C 0 0 0
+ -2.2937 3.5848 0.6092 O 0 0 0
+ -0.5915 4.7077 -0.2424 O 0 0 0
+ -0.6487 2.2456 -0.4166 C 0 0 0
+ 0.7268 2.0589 0.2407 C 0 0 0
+ -1.5399 1.1515 -0.0127 N 0 0 0
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+ -1.1342 -0.0562 -0.7457 C 0 0 0
+ 0.3314 -0.3127 -0.4911 C 0 0 0
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+ -1.9417 -1.2328 -0.2612 C 0 0 0
+ 1.0151 -1.4854 -0.6571 N 0 0 0
+ 2.3248 -1.3098 -0.3102 C 0 0 0
+ 3.7186 0.5362 0.5130 C 0 0 0
+ -2.7419 -1.9325 -1.1446 C 0 0 0
+ -1.8777 -1.6157 1.0657 C 0 0 0
+ 3.4119 -2.1810 -0.3003 C 0 0 0
+ 4.7712 -0.3449 0.5123 C 0 0 0
+ -3.4827 -3.0119 -0.7001 C 0 0 0
+ -2.6183 -2.6947 1.5101 C 0 0 0
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+ -3.4231 -3.3912 0.6276 C 0 0 0
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+ 21 37 1 0
+ 22 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+109-78-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.0270 -0.6636 0.0000 C 0 0 0
+ -1.3511 -0.1465 0.0000 C 0 0 0
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+ -2.4147 0.2526 0.0000 N 0 0 0
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+ 1 3 1 0
+ 2 4 3 0
+ 3 5 1 0
+ 1 6 1 0
+ 1 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 5 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+66789-78-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 38 1 V2000
+ 0.3339 1.1561 -0.2156 O 0 0 0
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+ 22 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+771-97-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -2.9278 1.3940 -0.0019 N 0 0 0
+ -1.7126 0.7032 -0.0023 C 0 0 0
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+ 6 17 1 0
+ 7 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+133-32-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -1.7003 -0.0908 -0.3140 C 0 0 0
+ -2.7589 0.5678 0.3374 C 0 0 0
+ -0.6623 0.9213 -0.5243 C 0 0 0
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+ 14 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+635-27-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ 1.2184 0.7308 0.0024 C 0 0 0
+ 0.1685 -0.2204 0.0019 C 0 0 0
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+ 11 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+152-20-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ -0.3146 0.1498 0.1428 P 0 0 0
+ -1.4393 0.3942 -0.9829 O 0 0 0
+ -0.5593 -1.2784 0.8447 O 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3648-20-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 84 84 1 V2000
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+ 34 84 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+31431-39-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 37 1 V2000
+ -0.7181 -0.6033 0.1747 C 0 0 0
+ -0.8880 -1.7394 -0.6379 C 0 0 0
+ 0.5500 -0.2870 0.6574 C 0 0 0
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+ -2.2315 -1.7876 -0.9531 N 0 0 0
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+ 21 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17241-59-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -0.6716 0.4612 0.2431 C 0 0 0
+ -0.4964 -0.9340 0.1813 C 0 0 0
+ 0.5123 1.3455 0.3153 C 0 0 0
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+ 18 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+96-23-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.0000 0.1057 -0.1120 C 0 0 0
+ -1.2492 0.8402 0.3787 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+74014-51-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+127129 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7226-23-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.0000 -0.6766 0.0078 C 0 0 0
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+ 9 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+52-86-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 51 1 V2000
+ 4.4836 0.3317 0.2086 C 0 0 0
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+ 24 49 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+92-67-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 0.3074 -0.0002 -0.0020 C 0 0 0
+ -1.1761 0.0002 -0.0021 C 0 0 0
+ 1.0058 1.1351 -0.4108 C 0 0 0
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+ 12 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+874-42-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -2.5569 -0.8698 -0.0014 C 0 0 0
+ -2.9940 -2.0010 -0.0021 O 0 0 0
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+ 5 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+117823-31-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ -0.0138 -0.4721 0.0604 C 0 0 0
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+ 3 7 1 0
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+ 4 9 2 0
+ 5 10 1 0
+ 5 11 2 0
+ 3 12 1 0
+ 4 13 1 0
+ 10 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7496-02-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ 0.7960 0.1223 -0.0034 C 0 0 0
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+ -3.0461 -2.8474 0.0591 C 0 0 0
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+ -2.1441 3.1158 0.7515 O 0 5 0
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+ 11 25 1 0
+ 12 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 16 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+ 21 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+732-11-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -3.4372 0.7234 0.0793 C 0 0 0
+ -3.4481 -0.6709 -0.1263 C 0 0 0
+ -2.0378 1.1519 -0.1280 C 0 0 0
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+ -4.6342 -1.3765 -0.0020 C 0 0 0
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+ -1.6245 2.2904 -0.0392 O 0 0 0
+ -5.7933 0.6637 0.5166 C 0 0 0
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+ 3.0439 -0.0434 0.1086 P 0 0 0
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+ -4.6321 2.4006 0.0000 H 0 0 0
+ -4.6266 -2.3953 0.0000 H 0 0 0
+ -6.6799 1.1658 0.0000 H 0 0 0
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+ 12 24 1 0
+ 12 25 1 0
+ 18 26 1 0
+ 18 27 1 0
+ 18 28 1 0
+ 19 29 1 0
+ 19 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106807-80-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ 0.3963 -0.4797 -0.0014 N 0 0 0
+ -0.8016 0.1380 -0.0005 C 0 0 0
+ 1.5302 0.2488 -0.0006 C 0 0 0
+ 0.4636 -1.8941 0.0025 O 0 0 0
+ -1.9354 -0.5905 -0.0013 N 0 0 0
+ -0.8593 1.3520 0.0012 O 0 0 0
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+ -2.7742 0.9793 0.0000 H 0 0 0
+ -4.1359 0.5442 0.0000 H 0 0 0
+ -3.7008 -0.8175 0.0000 H 0 0 0
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+ 3 8 2 0
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+ 4 10 1 0
+ 5 11 1 0
+ 7 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 9 15 1 0
+ 9 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+65734-38-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -0.1411 -0.7003 0.2550 C 0 0 0
+ 0.7713 -1.6690 -0.1440 C 0 0 0
+ 0.3064 0.5639 0.6163 C 0 0 0
+ -1.5060 -0.9953 0.2872 N 0 0 0
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+ -2.4248 -0.0173 0.6898 N 0 0 0
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+ -4.3821 1.4377 0.2773 C 0 0 0
+ -3.4705 -0.0983 -1.2651 O 0 0 0
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+ 0.4747 -2.6301 0.0000 H 0 0 0
+ -0.3577 1.3193 0.0000 H 0 0 0
+ -1.8050 -1.9556 0.0000 H 0 0 0
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+ 10 20 1 0
+ 10 21 1 0
+ 11 22 1 0
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+ 11 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+638-03-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ -3.1702 -0.9911 -0.1654 C 0 0 0
+ -4.1157 -0.0337 -0.4756 C 0 0 0
+ -1.9845 -0.6186 0.4554 C 0 0 0
+ -3.8833 1.2948 -0.1691 C 0 0 0
+ -5.4019 -0.4367 -1.1495 C 0 0 0
+ -1.7543 0.7164 0.7619 C 0 0 0
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+ -2.7043 1.6690 0.4488 C 0 0 0
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+ -3.4138 -1.9713 0.0000 H 0 0 0
+ -4.6438 1.9595 0.0000 H 0 0 0
+ -5.7039 0.5271 0.0000 H 0 0 0
+ -6.3657 -0.7387 0.0000 H 0 0 0
+ -5.0999 -1.4005 0.0000 H 0 0 0
+ -0.7914 1.0213 0.0000 H 0 0 0
+ -1.2915 -2.5591 0.0000 H 0 0 0
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+ -2.4645 2.6502 0.0000 H 0 0 0
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+ 8 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+148-79-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 23 1 V2000
+ -0.0951 0.0237 -0.0024 C 0 0 0
+ -1.5717 0.0314 -0.0022 C 0 0 0
+ 0.6987 1.1396 -0.0017 N 0 0 0
+ 0.6540 -1.0532 0.0023 N 0 0 0
+ -2.2873 -1.1398 -0.0030 C 0 0 0
+ -2.2510 1.1700 0.0044 N 0 0 0
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+ 1.9626 -0.6979 0.0005 C 0 0 0
+ -3.9573 -0.5044 -0.0015 S 0 0 0
+ -3.5602 1.1855 0.0051 C 0 0 0
+ 3.2388 1.3550 -0.0016 C 0 0 0
+ 3.1557 -1.4272 0.0042 C 0 0 0
+ 4.4028 0.6148 -0.0020 C 0 0 0
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+ -1.9523 -2.1198 0.0000 H 0 0 0
+ -4.1985 2.0011 0.0000 H 0 0 0
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+ 12 19 1 0
+ 13 20 1 0
+ 14 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+464-43-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 0.1306 0.7762 -0.2466 C 0 0 1
+ -1.1642 0.0504 0.2628 C 0 0 0
+ 1.1896 0.2123 0.7488 C 0 0 1
+ 0.3996 -0.0047 -1.5687 C 0 0 0
+ 0.0551 2.3005 -0.3538 C 0 0 0
+ -0.5783 -1.4040 0.1992 C 0 0 2
+ -1.5270 0.4605 1.6914 C 0 0 0
+ -2.3411 0.2369 -0.6968 C 0 0 0
+ 0.7205 -1.2306 1.0438 C 0 0 0
+ 2.4690 0.1765 0.1132 O 0 0 0
+ -0.0696 -1.4476 -1.2737 C 0 0 0
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+ 11 28 1 0
+ 11 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1774-66-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 3.2950 1.0117 -0.0035 C 0 0 0
+ 1.9117 0.5392 -0.0036 C 0 0 0
+ 3.5302 2.2061 0.0006 O 0 0 0
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+ -2.8556 1.4169 0.0050 C 0 0 0
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+ -3.1192 0.0571 0.0004 C 0 0 0
+ -4.9087 -0.5542 0.0009 Br 0 0 0
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+ 14 27 1 0
+ 15 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4016-11-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -1.3427 0.0598 -0.5648 C 0 0 0
+ -2.6018 -0.6330 -0.0399 C 0 0 0
+ -2.2282 0.6852 0.3662 O 0 0 0
+ -0.1178 -0.4772 0.1782 C 0 0 0
+ 1.0582 0.1698 -0.3121 O 0 0 0
+ 2.1618 -0.3714 0.4168 C 0 0 0
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+ -0.8477 0.9364 0.0000 H 0 0 0
+ -3.6083 -0.6164 0.0000 H 0 0 0
+ -2.3593 -1.6100 0.0000 H 0 0 0
+ -0.7120 -1.2898 0.0000 H 0 0 0
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+ 4 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+999-55-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.8978 -0.1247 -0.0012 C 0 0 0
+ -0.4098 0.2031 -0.0004 O 0 0 0
+ 1.9199 0.9311 0.0002 C 0 0 0
+ 1.2312 -1.2934 0.0020 O 0 0 0
+ -1.4198 -0.8401 -0.0018 C 0 0 0
+ 3.2108 0.6074 -0.0006 C 0 0 0
+ -2.7899 -0.2127 -0.0005 C 0 0 0
+ -2.9131 1.0915 0.0016 C 0 0 0
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+ -1.9419 -1.7059 0.0000 H 0 0 0
+ -0.6186 -1.4568 0.0000 H 0 0 0
+ 3.4882 -0.3649 0.0000 H 0 0 0
+ 3.9141 1.3337 0.0000 H 0 0 0
+ -3.6141 -0.7983 0.0000 H 0 0 0
+ -2.0889 1.6771 0.0000 H 0 0 0
+ -3.8324 1.5124 0.0000 H 0 0 0
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+ 3 1 1 0
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+ 3 9 1 0
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+ 5 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+646-14-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ -0.0687 -0.1361 -0.1248 C 0 0 0
+ -1.2548 0.5669 0.5383 C 0 0 0
+ 1.2377 0.4566 0.4070 C 0 0 0
+ -2.5057 -0.0006 0.0290 N 0 3 0
+ 2.4239 -0.2463 -0.2561 C 0 0 0
+ -2.7433 -1.1855 0.1812 O 0 0 0
+ -3.3081 0.7124 -0.5465 O 0 5 0
+ 3.7303 0.3463 0.2758 C 0 0 0
+ 4.9165 -0.3566 -0.3874 C 0 0 0
+ -0.7647 -0.9009 0.0000 H 0 0 0
+ 0.5399 -0.9722 0.0000 H 0 0 0
+ -0.5588 1.3317 0.0000 H 0 0 0
+ -1.8634 1.4030 0.0000 H 0 0 0
+ 1.9336 1.2215 0.0000 H 0 0 0
+ 0.6291 1.2926 0.0000 H 0 0 0
+ 1.7279 -1.0112 0.0000 H 0 0 0
+ 3.0325 -1.0824 0.0000 H 0 0 0
+ 4.4263 1.1112 0.0000 H 0 0 0
+ 3.1217 1.1824 0.0000 H 0 0 0
+ 4.3893 -1.2462 0.0000 H 0 0 0
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+ 8 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+33804-48-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 43 1 V2000
+ 3.7851 -0.1913 0.3363 C 0 0 0
+ 3.2148 -1.4526 0.1961 C 0 0 0
+ 2.9766 0.9387 0.3975 C 0 0 0
+ 5.1726 -0.0602 0.4216 N 0 0 0
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+ 1.6074 0.8132 0.3195 C 0 0 0
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+ 5.8568 -0.3252 1.6896 C 0 0 0
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+ 5.9146 -0.5761 -1.8810 C 0 0 0
+ 6.4951 1.3569 -0.6577 O 0 0 0
+ -0.3269 -0.5815 0.1005 N 0 0 0
+ -1.0785 0.4654 0.1571 N 0 0 0
+ -2.4350 0.3367 0.0790 C 0 0 0
+ -3.2516 1.4708 0.1402 C 0 0 0
+ -3.0121 -0.9293 -0.0683 C 0 0 0
+ -4.6195 1.3369 0.0606 C 0 0 0
+ -4.3804 -1.0550 -0.1472 C 0 0 0
+ -5.1899 0.0755 -0.0806 C 0 0 0
+ -6.5743 -0.0559 -0.1603 N 0 0 0
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+ -6.2315 -1.8121 0.0000 H 0 0 0
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+ 21 37 1 0
+ 21 38 1 0
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+ 22 41 1 0
+ 22 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121-75-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 37 1 V2000
+ 0.5813 0.7003 0.0052 C 0 0 0
+ 0.1502 -0.8325 -0.8639 S 0 0 0
+ 2.0257 1.0837 -0.3230 C 0 0 0
+ -0.3441 1.8050 -0.4356 C 0 0 0
+ -1.6361 -1.3444 0.1566 P 0 0 0
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+ -0.5450 2.8689 0.3578 O 0 0 0
+ -0.9054 1.7330 -1.5032 O 0 0 0
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+ 19 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+80-15-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ 0.4072 0.1151 -0.0009 C 0 0 0
+ -1.0819 0.3468 0.0002 C 0 0 0
+ 1.2740 1.1916 0.0010 C 0 0 0
+ 0.9061 -1.1743 0.0019 C 0 0 0
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+ -0.5463 1.5975 0.0000 H 0 0 0
+ -1.9367 2.0635 0.0000 H 0 0 0
+ -2.4027 0.6731 0.0000 H 0 0 0
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+ -2.4045 0.6798 0.0000 H 0 0 0
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+ 7 18 1 0
+ 7 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+150-60-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 2.6074 0.5811 0.4296 C 0 0 0
+ 1.3370 1.2665 0.8627 C 0 0 0
+ 3.5430 1.2692 -0.3196 C 0 0 0
+ 2.8394 -0.7343 0.7865 C 0 0 0
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+ -0.0580 -1.0234 -0.4002 S 0 0 0
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+ -1.3369 -1.2663 0.8631 C 0 0 0
+ -2.6073 -0.5810 0.4301 C 0 0 0
+ -3.5431 -1.2693 -0.3188 C 0 0 0
+ -2.8393 0.7345 0.7868 C 0 0 0
+ -4.7086 -0.6405 -0.7161 C 0 0 0
+ -4.0044 1.3630 0.3897 C 0 0 0
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+ 12 26 1 0
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+ 14 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4437-51-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.7237 -0.1696 0.1070 C 0 0 0
+ -0.7238 0.1686 0.1079 C 0 0 0
+ 1.7144 0.7605 -0.5444 C 0 0 0
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+ -1.7148 -0.7596 -0.5458 C 0 0 0
+ -1.1056 1.1873 0.6325 O 0 0 0
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+ -3.1245 -0.1818 -0.4048 C 0 0 0
+ 2.2312 1.6389 0.0000 H 0 0 0
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+ -2.2318 -1.6379 0.0000 H 0 0 0
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+ 3.5109 1.1252 0.0000 H 0 0 0
+ -2.7380 0.7612 0.0000 H 0 0 0
+ -4.0675 0.2047 0.0000 H 0 0 0
+ -3.5110 -1.1248 0.0000 H 0 0 0
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+ 3 1 1 0
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+ 5 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-75-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ -0.0129 0.0000 -0.1019 S 0 0 0
+ -1.8223 0.0000 0.0275 C 0 0 0
+ 0.4386 0.0000 1.3516 O 0 0 0
+ 0.4775 -1.2434 -0.5841 O 0 0 0
+ 0.4775 1.2434 -0.5841 O 0 0 0
+ -1.8223 1.0025 0.0000 H 0 0 0
+ -2.8248 0.0000 0.0000 H 0 0 0
+ -1.8223 -1.0025 0.0000 H 0 0 0
+ 1.4411 0.0000 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 1 5 2 0
+ 2 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4332-51-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 2.0518 -0.0023 0.4770 C 0 0 0
+ 0.6195 -0.0046 0.9458 C 0 0 0
+ 2.7085 1.1957 0.2679 C 0 0 0
+ 2.7105 -1.1985 0.2615 C 0 0 0
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+ -2.0948 -0.0017 0.3488 C 0 0 0
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+ -3.2149 0.0034 -0.6934 C 0 0 0
+ -4.8128 -0.0007 0.1417 Cl 0 0 0
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+ 4 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2051-10-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ 0.5265 0.2214 0.0853 C 0 0 0
+ -0.2636 -0.9344 -0.0121 C 0 0 0
+ 1.9780 0.0995 0.0335 C 0 0 0
+ -0.1234 1.5323 0.2315 C 0 0 0
+ -1.7391 -0.8346 0.0410 C 0 0 0
+ 0.3505 -2.1831 -0.1607 C 0 0 0
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+ 2.8155 1.2156 0.1320 C 0 0 0
+ -1.5433 1.6288 -0.2666 C 0 0 0
+ 0.4502 2.4824 0.7253 O 0 0 0
+ -2.3751 0.4162 -0.0814 C 0 0 0
+ -2.5134 -1.9771 0.2135 C 0 0 0
+ 1.7042 -2.3122 -0.2137 C 0 0 0
+ 3.9447 -1.3218 -0.1737 C 0 0 0
+ 4.1686 1.0518 0.0777 C 0 0 0
+ -1.9781 2.6384 -0.7809 O 0 0 0
+ -3.7631 0.5025 -0.0338 C 0 0 0
+ -3.8931 -1.8759 0.2602 C 0 0 0
+ 4.7300 -0.2134 -0.0754 C 0 0 0
+ -4.5150 -0.6464 0.1368 C 0 0 0
+ -0.2426 -3.0419 0.0000 H 0 0 0
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+ 20 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+38915-58-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 51 52 1 V2000
+ -5.6770 0.0899 0.4473 C 0 0 0
+ -6.6366 0.8067 -0.3072 C 0 0 0
+ -4.5566 0.7713 0.9577 C 0 0 0
+ -5.8384 -1.2926 0.6940 C 0 0 0
+ -7.8043 0.0841 -0.8360 C 0 0 0
+ -6.4947 2.1042 -0.5377 N 0 0 0
+ -4.4441 2.1506 0.6892 C 0 0 0
+ -3.5979 0.1099 1.6986 N 0 0 0
+ -6.9043 -1.9726 0.2232 C 0 0 0
+ -7.9230 -1.2967 -0.5707 C 0 0 0
+ -8.7348 0.7091 -1.5500 N 0 0 0
+ -5.4512 2.7939 -0.0757 C 0 0 0
+ -3.3525 2.8944 1.1666 C 0 0 0
+ -2.5876 -0.3723 0.7474 C 0 0 0
+ -9.0343 -1.9923 -1.0719 C 0 0 0
+ -9.7792 0.0667 -2.0233 C 0 0 0
+ -5.3300 4.1724 -0.3384 C 0 0 0
+ -3.2711 4.2248 0.8907 C 0 0 0
+ -1.4886 -1.1192 1.5057 C 0 0 0
+ -9.9590 -1.2932 -1.8009 C 0 0 0
+ -4.2593 4.8608 0.1405 C 0 0 0
+ -0.4363 -1.6214 0.5150 C 0 0 0
+ 0.6189 -2.3385 1.2431 N 0 0 0
+ 1.5912 -2.7916 0.2394 C 0 0 0
+ 2.7241 -3.5506 0.9331 C 0 0 0
+ 3.9175 -4.1067 -0.2988 Cl 0 0 0
+ 14.3658 0.4120 -0.1161 Cl 0 0 0
+ 22.9332 1.5620 -0.6427 Cl 0 0 0
+ -5.0275 -1.8005 0.0000 H 0 0 0
+ -4.0772 -0.7183 0.0000 H 0 0 0
+ -6.9129 -2.9294 0.0000 H 0 0 0
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+ -2.3279 -1.5786 0.0000 H 0 0 0
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+ -0.4629 -0.6649 0.0000 H 0 0 0
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+ 23.8901 1.5620 0.0000 H 0 0 0
+ 1 2 2 0
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+ 22 44 1 0
+ 23 45 1 0
+ 24 46 1 0
+ 24 47 1 0
+ 25 48 1 0
+ 25 49 1 0
+ 27 50 1 0
+ 28 51 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+10453-89-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ 0.8714 0.0630 -0.8209 C 0 0 0
+ -0.2900 -0.2368 0.1291 C 0 0 0
+ 0.4038 1.1261 0.1751 C 0 0 0
+ 2.1256 -0.5929 -0.3035 C 0 0 0
+ -1.5937 -0.1119 -0.6163 C 0 0 0
+ 1.3089 1.4181 1.3736 C 0 0 0
+ -0.3616 2.3281 -0.3821 C 0 0 0
+ 2.0809 -1.8493 0.1670 O 0 0 0
+ 3.1715 0.0121 -0.3122 O 0 0 0
+ -2.7215 -0.4035 -0.0170 C 0 0 0
+ -4.0252 -0.2786 -0.7624 C 0 0 0
+ -2.7150 -0.8639 1.4180 C 0 0 0
+ 1.5468 0.6943 0.0000 H 0 0 0
+ -0.2174 -1.1585 0.0000 H 0 0 0
+ -1.6664 0.8098 0.0000 H 0 0 0
+ 1.5928 0.5382 0.0000 H 0 0 0
+ 2.1888 1.7020 0.0000 H 0 0 0
+ 1.0250 2.2980 0.0000 H 0 0 0
+ 0.4183 2.8247 0.0000 H 0 0 0
+ -0.8582 3.1080 0.0000 H 0 0 0
+ -1.1415 1.8315 0.0000 H 0 0 0
+ 2.0480 -2.7733 0.0000 H 0 0 0
+ -3.9370 0.6417 0.0000 H 0 0 0
+ -4.9455 -0.1904 0.0000 H 0 0 0
+ -4.1134 -1.1989 0.0000 H 0 0 0
+ -3.6395 -0.8770 0.0000 H 0 0 0
+ -2.7019 -1.7884 0.0000 H 0 0 0
+ -1.7905 -0.8508 0.0000 H 0 0 0
+ 1 2 1 0
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+ 11 23 1 0
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+ 12 26 1 0
+ 12 27 1 0
+ 12 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+55256-53-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 50 54 1 V2000
+ -2.8304 0.0117 0.1728 C 0 0 0
+ -4.3048 0.3108 0.0024 C 0 0 1
+ -2.1875 1.2188 0.4324 C 0 0 0
+ -2.1135 -1.1647 0.1077 C 0 0 0
+ -4.4056 1.7598 0.5744 C 0 0 1
+ -4.5914 0.5462 -1.4688 C 0 0 0
+ -5.1670 -0.6357 0.6372 O 0 0 0
+ -0.8148 1.2335 0.6573 C 0 0 0
+ -3.0682 2.2556 0.4097 O 0 0 0
+ -0.7282 -1.1387 0.3069 C 0 0 0
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+ 28 45 1 0
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+ 29 47 1 0
+ 29 48 1 0
+ 29 49 1 0
+ 30 50 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+461-58-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.1541 -0.7975 0.0000 N 0 0 0
+ -0.9455 0.0356 0.0000 C 0 0 0
+ 1.4028 -0.2713 0.0000 C 0 0 0
+ -2.2123 -0.4982 0.0000 N 0 0 0
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+ -0.6569 2.3363 0.0000 H 0 0 0
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+ 1 3 1 0
+ 2 4 1 0
+ 2 5 2 0
+ 3 6 3 0
+ 1 7 1 0
+ 4 8 1 0
+ 4 9 1 0
+ 5 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+580-15-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ -3.4257 0.6501 -0.0011 N 0 0 0
+ -2.1043 0.1985 -0.0015 C 0 0 0
+ -1.0710 1.1099 0.0002 C 0 0 0
+ -1.8406 -1.1767 0.0022 C 0 0 0
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+ 8 17 1 0
+ 10 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78-51-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 65 64 1 V2000
+ 0.7023 0.3598 -1.0621 P 0 0 0
+ 0.0237 -1.0938 -0.9254 O 0 0 0
+ -0.3325 1.4849 -0.5568 O 0 0 0
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+ 26 65 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2657-25-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 0.6216 1.1825 -0.0039 C 0 0 0
+ -0.6138 0.3993 -0.0033 C 0 0 0
+ 0.5713 2.3990 -0.0003 O 0 0 0
+ 1.9300 0.4977 -0.0027 C 0 0 0
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+ 16 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+74-95-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 5 4 1 V2000
+ 0.0000 -1.0557 0.0000 C 0 0 0
+ -1.6052 0.0793 0.0000 Br 0 0 0
+ 1.6052 0.0793 0.0000 Br 0 0 0
+ -0.9819 -2.1556 0.0000 H 0 0 0
+ 0.9819 -2.1556 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+619-25-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.8568 0.1738 -0.0330 C 0 0 0
+ -0.2421 -0.6448 -0.2139 C 0 0 0
+ 0.6893 1.5418 0.0765 C 0 0 0
+ 2.2125 -0.4148 0.0494 N 0 3 0
+ -1.5089 -0.0956 -0.2851 C 0 0 0
+ -0.5771 2.0908 0.0053 C 0 0 0
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+ -1.6764 1.2720 -0.1756 C 0 0 0
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+ -0.6963 3.1173 0.0000 H 0 0 0
+ -2.6264 1.6786 0.0000 H 0 0 0
+ -3.1298 -1.9310 0.0000 H 0 0 0
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+ 3 13 1 0
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+ 10 16 1 0
+ 10 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+72-14-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 1.2407 -0.5533 -0.0681 C 0 0 0
+ -0.0842 -1.7070 -0.2031 S 0 0 0
+ 2.1645 -0.6801 0.9527 C 0 0 0
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+ -1.2806 -1.2097 0.8282 N 0 0 0
+ -0.6094 -1.5402 -1.5129 O 0 0 0
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+ -1.9686 -0.0333 0.5756 C 0 0 0
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+ -2.8617 0.5824 1.3267 N 0 0 0
+ -1.8707 1.0126 -0.8071 S 0 0 0
+ 4.3713 2.1734 0.2510 N 0 0 0
+ -3.4271 1.7077 0.9314 C 0 0 0
+ -3.0686 2.2240 -0.2683 C 0 0 0
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+ -4.3693 1.7744 0.0000 H 0 0 0
+ -3.1501 3.1650 0.0000 H 0 0 0
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+ 4 18 1 0
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+ 8 20 1 0
+ 9 21 1 0
+ 14 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7203-89-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ 0.3571 -0.3271 0.0040 C 0 0 0
+ 1.2681 -1.3843 0.0030 C 0 0 0
+ 0.8236 0.9878 0.0022 C 0 0 0
+ -0.9915 -0.5797 0.0010 N 0 0 0
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+ -1.8312 0.3996 0.0019 N 0 0 0
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+ -3.2082 0.1417 -0.0011 N 0 0 0
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+ -3.6946 -1.2402 -0.0053 C 0 0 0
+ -4.1618 1.2539 -0.0001 C 0 0 0
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+ -4.6776 -0.8942 0.0000 H 0 0 0
+ -4.0406 -2.2232 0.0000 H 0 0 0
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+ 12 24 1 0
+ 12 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112022-09-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 43 1 V2000
+ -0.9578 0.5247 0.0410 C 0 0 0
+ -1.9501 1.4679 -0.0485 N 0 0 0
+ 0.4399 0.9747 0.0984 C 0 0 0
+ -1.2127 -0.7697 0.0830 N 0 0 0
+ -3.2496 1.0911 -0.1035 C 0 0 0
+ -1.6436 2.7956 -0.0840 C 0 0 0
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+ -2.4660 -1.2490 0.0400 C 0 0 0
+ -3.5488 -0.3428 -0.0634 C 0 0 0
+ -4.1405 1.9170 -0.1831 O 0 0 0
+ -0.3672 3.2357 -0.0328 C 0 0 0
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+ 1.2953 -1.1795 0.3504 O 0 0 0
+ -2.7292 -2.6237 0.0854 C 0 0 0
+ -4.8571 -0.8257 -0.1142 C 0 0 0
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+ -4.0197 -3.0663 0.0394 C 0 0 0
+ -5.0796 -2.1735 -0.0730 C 0 0 0
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+ 6.2574 -1.6508 -1.0120 C 0 0 0
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+ -2.4161 3.4909 0.0000 H 0 0 0
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+ 23 40 1 0
+ 23 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+51410-45-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.4939 -0.1134 0.5108 C 0 0 0
+ -1.9554 -0.3299 0.8077 C 0 0 0
+ 0.0136 1.1712 0.4424 C 0 0 0
+ 0.3384 -1.1993 0.3130 C 0 0 0
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+ -2.4029 -1.2641 0.0000 H 0 0 0
+ -1.3405 -1.1635 0.0000 H 0 0 0
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+ -5.2391 -0.3635 0.0000 H 0 0 0
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+ 7 19 1 0
+ 8 20 1 0
+ 8 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1769-41-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 1.2372 0.3826 -0.2795 C 0 0 0
+ -0.0855 0.7751 -0.5049 N 0 0 0
+ 1.6403 -0.9116 -0.5821 C 0 0 0
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+ 10 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+142713-65-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 33 1 V2000
+ -3.1110 -0.3123 -0.7434 C 0 0 0
+ -3.6594 0.3574 0.3468 C 0 0 0
+ -1.9160 -0.9984 -0.6012 C 0 0 0
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+ 16 31 1 0
+ 16 32 1 0
+ 16 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13014-24-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 2.0046 -0.0007 -0.0004 C 0 0 0
+ 0.5230 0.2749 -0.0011 C 0 0 0
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+ 7 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1107-26-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 71 71 1 V2000
+ 8.0082 0.0222 0.1254 C 0 0 0
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+ 8.5276 -0.2433 1.3128 C 0 0 0
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+ 30 71 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1594-56-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.0206 0.8592 0.0030 C 0 0 0
+ -0.7928 -0.2667 0.0013 C 0 0 0
+ 1.3943 0.7167 0.0027 C 0 0 0
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+ -0.2210 -1.5330 -0.0009 C 0 0 0
+ -2.5459 -0.0896 0.0023 S 0 0 0
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+ 12 14 2 0
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+ 3 16 1 0
+ 5 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+499-75-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ 0.9496 -0.1166 -0.0025 C 0 0 0
+ -0.0431 -1.0770 -0.0004 C 0 0 0
+ 0.6152 1.2252 -0.0038 C 0 0 0
+ 2.3984 -0.5315 0.0028 C 0 0 0
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+ 11 24 1 0
+ 11 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+553-26-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.7420 -0.0003 -0.0020 C 0 0 0
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+ 1.4599 1.1271 -0.4094 C 0 0 0
+ 1.4596 -1.1263 0.4109 C 0 0 0
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+ -1.4595 1.1262 0.4111 C 0 0 0
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+ 10 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+37364-66-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+162167 1 V2000
+ 4.4999 0.3389 -0.3961 C 0 0 1
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+110-13-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 1.9038 0.0175 -0.0014 C 0 0 0
+ 0.5039 0.5756 -0.0002 C 0 0 0
+ 3.0870 0.9508 -0.0007 C 0 0 0
+ 2.0774 -1.1775 0.0020 O 0 0 0
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+ 7 17 1 0
+ 7 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100-16-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.9524 -0.0261 0.0037 C 0 0 0
+ -0.3753 -1.2830 0.0033 C 0 0 0
+ -0.1556 1.1039 0.0024 C 0 0 0
+ -2.4262 0.1097 -0.0006 N 0 3 0
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+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+54-16-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -0.4551 -0.2326 0.2997 C 0 0 0
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+ 13 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+125974-06-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 0.2346 -0.3833 0.2093 C 0 0 0
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+ 6 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6197-30-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 55 1 V2000
+ 2.0886 0.0145 0.0362 C 0 0 0
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+ 27 54 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2475-45-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ -1.2705 0.7056 0.0514 C 0 0 0
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+ 0.0001 1.4352 0.2043 C 0 0 0
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+ 20 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6237-24-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 46 1 V2000
+ 0.8059 0.0187 -0.4208 C 0 0 0
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+ 23 39 1 0
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+ 24 42 1 0
+ 24 43 1 0
+ 24 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1162-65-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ 1.4939 0.2307 0.3202 C 0 0 0
+ 0.1209 0.3767 0.3248 C 0 0 0
+ 2.6132 1.2351 0.5055 C 0 0 0
+ 2.0817 -1.0161 0.1406 C 0 0 0
+ -0.6922 -0.7630 0.1048 C 0 0 0
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+ 17 29 1 0
+ 17 30 1 0
+ 21 31 1 0
+ 21 32 1 0
+ 22 33 1 0
+ 22 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+148193-33-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.0714 0.5008 -0.0017 C 0 0 0
+ -0.5563 -0.7665 -0.0007 C 0 0 0
+ 1.5227 0.4097 -0.0008 C 0 0 0
+ -0.7709 1.6354 0.0020 C 0 0 0
+ 0.8170 -1.8868 0.0013 S 0 0 0
+ -1.9275 -0.9026 -0.0010 C 0 0 0
+ 2.0979 -0.7567 0.0008 N 0 0 0
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+ -2.1217 1.4939 0.0064 C 0 0 0
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+ -4.1141 0.1178 -0.0025 N 0 0 0
+ -0.3497 2.5943 0.0000 H 0 0 0
+ -2.3647 -1.8543 0.0000 H 0 0 0
+ -2.7261 2.3492 0.0000 H 0 0 0
+ 3.3396 0.1235 0.0000 H 0 0 0
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+ 11 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+ 12 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-09-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 5 4 1 V2000
+ 0.0000 -0.8902 0.0000 C 0 0 0
+ -1.4721 0.1508 0.0000 Cl 0 0 0
+ 1.4721 0.1508 0.0000 Cl 0 0 0
+ -0.9005 -1.8990 0.0000 H 0 0 0
+ 0.9005 -1.8990 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+577-71-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.1939 0.7888 0.0495 C 0 0 0
+ 0.2112 -0.5310 -0.0301 C 0 0 0
+ 0.7464 1.8004 0.1107 C 0 0 0
+ -1.6366 1.1193 0.0632 N 0 3 0
+ 1.5569 -0.8417 -0.0488 C 0 0 0
+ -0.7982 -1.6117 -0.0950 N 0 3 0
+ 2.0937 1.4949 0.0923 C 0 0 0
+ -2.0849 1.9228 -0.7349 O 0 0 0
+ -2.3755 0.5879 0.8726 O 0 5 0
+ 2.5026 0.1718 0.0125 C 0 0 0
+ -0.4477 -2.7767 -0.0357 O 0 0 0
+ -1.9792 -1.3359 -0.2075 O 0 5 0
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+ 7 10 2 0
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+ 7 16 1 0
+ 13 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+51568-18-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 0.6916 0.0621 -0.0005 C 0 0 0
+ -0.7051 0.6280 0.0001 C 0 0 0
+ 1.8800 0.9887 0.0002 C 0 0 0
+ 0.8585 -1.1339 0.0034 O 0 0 0
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+ -3.2832 1.2451 0.0008 O 0 0 0
+ -4.1747 -0.7769 -0.0010 O 0 0 0
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+ -5.0660 -1.4719 0.0000 H 0 0 0
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+ 5 16 1 0
+ 5 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+420-12-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 7 1 V2000
+ -0.9403 0.7650 0.0000 C 0 0 0
+ -0.9403 -0.7650 0.0000 C 0 0 0
+ 0.7045 0.0000 0.0000 S 0 0 0
+ -0.5510 2.0686 0.0000 H 0 0 0
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+ -2.2865 -0.9617 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 2 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+496-14-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ 0.1401 0.6929 -0.0703 C 0 0 0
+ 0.1401 -0.6930 -0.0681 C 0 0 0
+ 1.5809 1.1413 -0.1463 C 0 0 0
+ -1.0523 1.3837 -0.0040 C 0 0 0
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+ 8 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+65271-80-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 60 62 1 V2000
+ 0.7048 -0.5348 -0.0242 C 0 0 0
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+ -5.0088 1.6992 0.1960 C 0 0 0
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+ -7.3635 5.6932 0.0000 H 0 0 0
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+ 29 55 1 0
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+ 30 57 1 0
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+ 31 59 1 0
+ 32 60 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96563-08-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ 0.7786 -0.4800 -0.0359 C 0 0 0
+ -0.6987 -0.3400 -0.0419 C 0 0 0
+ 1.3638 0.7741 -0.1852 C 0 0 0
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+ -2.3607 1.3851 -0.2303 C 0 0 0
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+ -1.3627 -2.7493 0.2412 C 0 0 0
+ 0.3377 2.7705 0.8728 C 0 0 0
+ 3.5389 -0.2182 -0.0844 C 0 0 0
+ -3.3601 0.4356 -0.1134 C 0 0 0
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+ -2.6055 2.3899 0.0000 H 0 0 0
+ -3.7831 -1.6132 0.0000 H 0 0 0
+ -2.3683 -2.9907 0.0000 H 0 0 0
+ -1.1213 -3.7549 0.0000 H 0 0 0
+ -0.3571 -2.5079 0.0000 H 0 0 0
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+ 0.4304 3.8005 0.0000 H 0 0 0
+ -0.6923 2.8632 0.0000 H 0 0 0
+ 4.5683 -0.1190 0.0000 H 0 0 0
+ -4.3524 0.7271 0.0000 H 0 0 0
+ 1 2 1 0
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+ 12 22 1 0
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+ 13 25 1 0
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+ 14 28 1 0
+ 15 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+331-39-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.1038 -0.1492 -0.0043 C 0 0 0
+ -1.1108 -1.1216 -0.0032 C 0 0 0
+ -0.4470 1.2079 -0.0026 C 0 0 0
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+ -2.4370 -0.7369 -0.0004 C 0 0 0
+ -1.7725 1.5825 0.0002 C 0 0 0
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+ -2.7707 0.6170 0.0013 C 0 0 0
+ -3.4179 -1.6788 0.0002 O 0 0 0
+ 3.6432 -0.0002 0.0009 C 0 0 0
+ -4.0759 0.9926 0.0040 O 0 0 0
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+ 3.9395 -1.1801 0.0045 O 0 0 0
+ -0.8618 -2.1269 0.0000 H 0 0 0
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+ -2.0254 2.5868 0.0000 H 0 0 0
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+ -5.0712 1.2790 0.0000 H 0 0 0
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+ 3 15 1 0
+ 4 16 1 0
+ 6 17 1 0
+ 7 18 1 0
+ 9 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+130-26-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -1.6267 1.1776 -0.0023 C 0 0 0
+ -2.3389 -0.0472 -0.0018 C 0 0 0
+ -0.2167 1.1502 -0.0015 C 0 0 0
+ -2.2938 2.3350 0.0022 N 0 0 0
+ -1.6321 -1.2621 -0.0002 C 0 0 0
+ -3.7455 -0.0181 -0.0026 C 0 0 0
+ 0.4361 -0.0498 -0.0003 C 0 0 0
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+ -3.6046 2.3663 0.0069 C 0 0 0
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+ -2.4913 -2.7706 0.0009 Cl 0 0 0
+ -4.3652 1.1995 -0.0037 C 0 0 0
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+ -5.4083 1.2553 0.0000 H 0 0 0
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+ 6 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+ 12 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+146795-46-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ -2.4959 -0.5235 -0.4251 C 0 0 0
+ -3.5542 0.2040 0.1045 C 0 0 0
+ -1.2294 0.0598 -0.5337 N 0 0 0
+ -2.6969 -1.8330 -0.8411 C 0 0 0
+ -4.8033 -0.3749 0.2107 C 0 0 0
+ -3.3430 1.5982 0.5548 N 0 3 0
+ -0.1548 -0.5596 -0.0064 C 0 0 0
+ -3.9477 -2.4080 -0.7272 C 0 0 0
+ -5.0014 -1.6777 -0.2094 C 0 0 0
+ -3.8122 1.9736 1.6142 O 0 0 0
+ -2.7000 2.3699 -0.1341 O 0 5 0
+ 1.1931 -0.0127 -0.2300 C 0 0 0
+ -0.2990 -1.5707 0.6545 O 0 0 0
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+ 3.5540 -0.0728 0.0584 C 0 0 0
+ 3.1107 1.3373 -0.9352 S 0 0 0
+ 4.9015 -0.5072 0.4908 N 0 3 0
+ 5.8828 0.1358 0.1636 O 0 0 0
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+ -1.1842 1.0503 0.0000 H 0 0 0
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+ 16 17 1 0
+ 3 21 1 0
+ 4 22 1 0
+ 5 23 1 0
+ 8 24 1 0
+ 9 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99-54-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.5307 0.2118 0.0037 C 0 0 0
+ -0.6201 -0.8279 0.0029 C 0 0 0
+ -1.0864 1.5211 0.0027 C 0 0 0
+ -2.9824 -0.0766 -0.0007 N 0 3 0
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+ 4 8 1 0
+ 5 9 2 0
+ 5 10 1 0
+ 9 11 1 0
+ 6 9 1 0
+ 2 12 1 0
+ 3 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+135086-92-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -2.1400 -0.5861 -0.0007 C 0 0 0
+ -3.6102 -0.6019 -0.0010 C 0 0 0
+ -1.7612 0.7554 0.0005 C 0 0 0
+ -1.2066 -1.5508 0.0035 N 0 0 0
+ -4.0221 0.7418 0.0002 C 0 0 0
+ -4.5617 -1.6223 -0.0024 C 0 0 0
+ -2.8965 1.5374 0.0010 N 0 0 0
+ -0.3808 1.0680 0.0010 C 0 0 0
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+ 16 28 1 0
+ 18 29 1 0
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+ 21 32 1 0
+ 22 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+38083-17-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 38 1 V2000
+ -1.2050 0.0393 -0.0413 C 0 0 0
+ -1.4057 -1.4033 0.1163 N 0 0 0
+ -0.4068 0.2853 -1.2008 O 0 0 0
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+ -2.7856 2.0587 0.4454 C 0 0 0
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+ -1.7080 -3.3795 0.9864 C 0 0 0
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+ -2.6289 1.9324 1.9621 C 0 0 0
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+ 18 37 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+963-89-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 38 1 V2000
+ 0.6942 0.1587 0.0028 C 0 0 0
+ 0.2708 -1.1956 0.0000 C 0 0 0
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+ -3.3920 -0.6496 0.0040 C 0 0 0
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+ 20 34 1 0
+ 20 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+610-48-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -2.5907 -2.4639 0.0001 C 0 0 0
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+ -1.0901 -0.4264 0.0010 C 0 0 0
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+ 15 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+149-29-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ 0.2420 0.8955 -0.1149 C 0 0 0
+ -0.0448 -0.5246 0.1920 C 0 0 0
+ 1.5725 1.0284 -0.1769 O 0 0 0
+ -0.7844 1.7473 -0.2891 C 0 0 0
+ 1.1340 -1.1475 0.2636 C 0 0 0
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+ 8 15 1 0
+ 8 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+215-58-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ -0.2641 0.7070 -0.0036 C 0 0 0
+ -0.2635 -0.7096 -0.0030 C 0 0 0
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+ 21 35 1 0
+ 22 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+58086-32-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 45 1 V2000
+ 2.2528 0.2193 0.1226 C 0 0 0
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+ 27 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+641-38-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ 0.9135 -0.3737 0.0313 C 0 0 0
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+ -0.5341 1.9957 -0.0531 C 0 0 0
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+ -1.0174 3.0112 -0.5167 O 0 0 0
+ -3.3419 -0.5144 0.0486 C 0 0 0
+ -3.4029 1.8616 -0.0456 O 0 0 0
+ -3.2724 -2.8862 0.1459 O 0 0 0
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+ -0.6943 -2.5708 0.0000 H 0 0 0
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+ 9 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+ 10 25 1 0
+ 16 26 1 0
+ 17 27 1 0
+ 18 28 1 0
+ 19 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+27532-75-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.9280 0.3942 -0.0039 C 0 0 0
+ -0.8223 -1.0686 -0.0024 C 0 0 0
+ 0.2225 1.1804 -0.0031 C 0 0 0
+ -2.2118 0.9814 -0.0001 C 0 0 0
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+ 11 23 1 0
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+ 13 25 1 0
+ 13 26 1 0
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+ 14 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2358-84-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 34 1 V2000
+ -2.7082 -0.5124 0.0791 O 0 0 0
+ -3.7205 0.3295 0.3680 C 0 0 0
+ -2.1412 -1.3504 1.1206 C 0 0 0
+ -4.2943 1.1776 -0.6860 C 0 0 0
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+ -2.9986 -1.5065 0.0000 H 0 0 0
+ -2.3438 -2.1980 0.0000 H 0 0 0
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+ -0.4084 -2.8287 0.0000 H 0 0 0
+ -3.8647 0.2421 0.0000 H 0 0 0
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+ -3.6373 1.9701 0.0000 H 0 0 0
+ -5.1461 2.8678 0.0000 H 0 0 0
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+ 16 31 1 0
+ 16 32 1 0
+ 16 33 1 0
+ 17 34 1 0
+ 17 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+123-05-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 24 1 V2000
+ 0.9620 -0.2012 0.0648 C 0 0 0
+ -0.3542 -0.8732 -0.3316 C 0 0 0
+ 2.1360 -1.0281 -0.4632 C 0 0 0
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+ -2.8443 -0.7183 -0.2000 C 0 0 0
+ -4.0184 0.1086 0.3280 C 0 0 0
+ 1.9276 0.2757 0.0000 H 0 0 0
+ -1.1080 -1.6424 0.0000 H 0 0 0
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+ -0.7744 0.7229 0.0000 H 0 0 0
+ -2.1660 0.8215 0.0000 H 0 0 0
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+ 8 21 1 0
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+ 9 23 1 0
+ 9 24 1 0
+ 9 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+15176-29-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ 0.9482 -0.7910 0.4304 C 0 0 2
+ -0.4926 -0.5495 0.3206 N 0 0 0
+ 1.6281 0.4585 0.6799 O 0 0 0
+ 1.4949 -1.2726 -0.9318 C 0 0 0
+ -0.9547 0.7270 0.1498 C 0 0 0
+ -1.3486 -1.5856 0.3832 C 0 0 0
+ 2.9905 0.2425 0.2519 C 0 0 1
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+ -2.2826 0.9495 0.0486 C 0 0 0
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+ -0.9160 -2.7124 0.5300 O 0 0 0
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+ -3.1727 -0.1491 0.1219 C 0 0 0
+ -2.8103 2.3485 -0.1393 C 0 0 0
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+ -4.3745 0.0267 0.0336 O 0 0 0
+ -2.9069 2.6606 -1.6340 C 0 0 0
+ 0.5143 -1.7028 0.0000 H 0 0 0
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+ 18 32 1 0
+ 18 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+58-93-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -1.2743 0.0217 -0.0288 C 0 0 0
+ -1.2038 -1.3607 -0.0294 C 0 0 0
+ -0.1084 0.7712 -0.0350 C 0 0 0
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+ -2.3354 -2.1757 -0.0580 N 0 0 0
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+ -3.0912 1.1950 1.3503 O 0 0 0
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+ 12 23 1 0
+ 15 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+89-83-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -0.6324 0.1098 0.0024 C 0 0 0
+ 0.1419 -1.0416 -0.0003 C 0 0 0
+ -0.0240 1.3498 0.0040 C 0 0 0
+ -2.1359 0.0075 -0.0025 C 0 0 0
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+ -2.6975 0.6869 1.2480 C 0 0 0
+ -2.6899 0.6980 -1.2504 C 0 0 0
+ 2.1293 0.2987 0.0001 C 0 0 0
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+ -0.6021 2.2104 0.0000 H 0 0 0
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+ -1.8984 1.3475 0.0000 H 0 0 0
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+ 11 23 1 0
+ 11 24 1 0
+ 11 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2457-47-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ 0.0002 -0.6676 -0.0004 C 0 0 0
+ -1.1917 0.0428 -0.0003 C 0 0 0
+ 1.1917 0.0427 -0.0003 C 0 0 0
+ -1.1520 1.4254 0.0000 C 0 0 0
+ -2.7133 -0.7929 0.0001 Cl 0 0 0
+ 1.1517 1.4257 0.0000 C 0 0 0
+ 2.7134 -0.7928 0.0001 Cl 0 0 0
+ 0.0000 2.0673 0.0001 N 0 0 0
+ 0.0002 -1.7066 0.0000 H 0 0 0
+ -2.0402 1.9646 0.0000 H 0 0 0
+ 2.0398 1.9650 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 2 4 2 0
+ 2 5 1 0
+ 3 6 1 0
+ 3 7 1 0
+ 4 8 1 0
+ 6 8 2 0
+ 1 9 1 0
+ 4 10 1 0
+ 6 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+129018-59-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ 0.6946 0.1939 -0.0468 C 0 0 0
+ 1.0036 -1.1506 0.2310 C 0 0 0
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+ -0.6320 0.5891 -0.1245 C 0 0 0
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+ 2.0960 2.2690 -0.4743 C 0 0 0
+ -1.6190 -0.3766 0.0790 C 0 0 0
+ -1.2389 -1.6951 0.3406 C 0 0 0
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+ -3.0546 -0.0093 0.0080 C 0 0 0
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+ -3.4957 1.1957 0.5511 C 0 0 0
+ -5.3020 -0.5239 -0.6606 C 0 0 0
+ -4.8326 1.5324 0.4821 C 0 0 0
+ -5.7336 0.6763 -0.1247 C 0 0 0
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+ 15 25 1 0
+ 16 26 1 0
+ 17 27 1 0
+ 18 28 1 0
+ 19 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+73-49-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 1.3087 0.8595 -0.1619 C 0 0 0
+ 1.1242 -0.5348 -0.1304 C 0 0 0
+ 2.6099 1.3461 -0.2160 N 0 0 0
+ 0.2120 1.7024 -0.1332 C 0 0 0
+ -0.1636 -1.0617 -0.0657 C 0 0 0
+ 2.3155 -1.4010 -0.1720 C 0 0 0
+ 3.6813 0.5522 0.3978 C 0 0 0
+ -1.0616 1.1662 -0.0692 C 0 0 0
+ -1.2467 -0.2087 -0.0374 C 0 0 0
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+ -2.4394 2.2216 -0.0324 Cl 0 0 0
+ -2.8780 -0.8695 0.0445 S 0 0 0
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+ -3.5930 -0.2664 -1.0252 O 0 0 0
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+ -4.5513 -0.6610 0.0000 H 0 0 0
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+ 15 28 1 0
+ 16 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+655-86-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.4820 0.7350 -0.0044 C 0 0 0
+ -0.4820 -0.7350 -0.0014 C 0 0 0
+ 0.6661 1.4030 -0.0046 N 0 0 0
+ -1.7169 1.4163 -0.0013 C 0 0 0
+ 0.6661 -1.4029 0.0012 N 0 0 0
+ -1.7169 -1.4163 -0.0009 C 0 0 0
+ 1.8157 0.7333 -0.0019 C 0 0 0
+ -2.8788 0.7057 0.0045 C 0 0 0
+ 1.8156 -0.7332 0.0010 C 0 0 0
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+ -4.0942 1.3871 0.0076 N 0 0 0
+ 3.0527 -1.4109 0.0034 C 0 0 0
+ -4.0943 -1.3871 -0.0030 N 0 0 0
+ 4.2083 0.6975 0.0014 C 0 0 0
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+ -1.7403 -2.4611 0.0000 H 0 0 0
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+ 12 21 1 0
+ 13 22 1 0
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+ 14 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109143-18-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -0.6520 -0.0569 0.0856 C 0 0 0
+ -1.6499 -0.3263 1.0332 C 0 0 0
+ 0.6878 -0.0969 0.4737 C 0 0 0
+ -1.2697 0.1962 -1.0866 O 0 0 0
+ -1.3020 -0.6313 2.3538 C 0 0 0
+ -2.9217 -0.2027 0.3111 C 0 0 0
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+ 1.0188 -0.4001 1.7824 C 0 0 0
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+ -3.5824 0.3248 -2.0437 N 0 3 0
+ -1.6039 -1.1637 4.5079 C 0 0 0
+ 1.7646 2.6182 -0.4415 C 0 0 0
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+ -3.1936 0.6086 -3.1625 O 0 5 0
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+ 15 30 1 0
+ 15 31 1 0
+ 16 32 1 0
+ 16 33 1 0
+ 17 34 1 0
+ 17 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6203-18-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ 3.4037 -0.3220 0.0022 N 0 0 0
+ 3.8560 -1.7154 0.0030 C 0 0 0
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+ 11 25 1 0
+ 12 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+318-98-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 41 1 V2000
+ 2.7050 -0.2098 0.0778 C 0 0 0
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+ 19 39 1 0
+ 19 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+286-20-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -0.8691 0.8330 0.4048 C 0 0 0
+ -0.9545 -0.6495 0.5350 C 0 0 0
+ -1.3865 0.0140 -0.6504 O 0 0 0
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+ 5 13 1 0
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+ 7 16 1 0
+ 7 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-52-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.4464 -0.2664 0.0024 C 0 0 0
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+ 5 12 1 0
+ 6 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+56355-17-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -0.6884 -1.0583 0.1060 C 0 0 0
+ -1.9040 -1.6524 -0.0202 O 0 0 0
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+ 16 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+20020-02-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ 0.1438 -3.1346 0.0027 Cl 0 0 0
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+ 1.3948 -0.7101 0.0005 C 0 0 0
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+ 14 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+151378-34-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 42 1 V2000
+ 0.1601 0.1440 -0.1559 C 0 0 0
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+ 0.7195 1.4358 0.0356 C 0 0 0
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+ -1.8070 -1.3630 -0.4798 C 0 0 2
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+ 23 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+129927-37-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 59 59 1 V2000
+ 0.0634 -1.8918 0.6520 C 0 0 0
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+ 1.0386 -0.9983 -0.1172 C 0 0 0
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+ 25 54 1 0
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+ 26 57 1 0
+ 26 58 1 0
+ 27 59 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2403-28-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 40 1 V2000
+ -1.0411 -1.4603 -0.1165 C 0 0 0
+ -2.0315 -0.5429 -0.0407 C 0 0 0
+ 0.3632 -1.0295 -0.0844 C 0 0 0
+ -3.4283 -0.9713 -0.0726 C 0 0 0
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+ -3.7002 -2.1542 -0.1676 O 0 0 0
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+ -5.8470 -0.3736 -0.0200 C 0 0 0
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+ 18 34 1 0
+ 19 35 1 0
+ 20 36 1 0
+ 21 37 1 0
+ 22 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+60-93-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 53 1 V2000
+ -3.4868 -1.8298 0.3715 C 0 0 0
+ -2.9833 -0.6372 0.9252 C 0 0 0
+ -2.5777 -2.8478 -0.0097 C 0 0 0
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+ -1.2644 -2.6637 0.1596 N 0 0 0
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+ -3.3550 1.8137 0.8612 C 0 0 1
+ -4.0188 0.4897 2.7709 O 0 0 0
+ -0.7923 -1.5549 0.6752 C 0 0 0
+ -4.4173 -4.2018 -0.7250 C 0 0 0
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+ -5.4884 -1.2397 0.0000 H 0 0 0
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+ 25 51 1 0
+ 26 52 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+626-16-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.0002 -0.4333 -0.0001 C 0 0 0
+ -1.0948 0.2578 -0.4842 C 0 0 0
+ 1.0949 0.2580 0.4841 C 0 0 0
+ -1.0948 1.6403 -0.4843 C 0 0 0
+ -2.2883 -0.4957 -1.0124 C 0 0 0
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+ -0.0003 2.3314 0.0002 C 0 0 0
+ -3.4520 -0.7967 0.3315 Cl 0 0 0
+ 3.4520 -0.7967 -0.3314 Cl 0 0 0
+ -0.0002 -1.4046 0.0000 H 0 0 0
+ -1.9455 2.1092 0.0000 H 0 0 0
+ -2.4499 -1.4535 0.0000 H 0 0 0
+ -1.4798 -1.0340 0.0000 H 0 0 0
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+ 2.4498 -1.4533 0.0000 H 0 0 0
+ -0.0004 3.3027 0.0000 H 0 0 0
+ 1 2 2 0
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+ 7 10 1 0
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+ 1 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+542-85-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ -0.7473 -0.6709 -0.2125 N 0 0 0
+ -1.7955 -0.0593 0.6082 C 0 0 0
+ 0.4353 -0.2794 -0.1094 C 0 0 0
+ -2.8538 0.5686 -0.3010 C 0 0 0
+ 1.9052 0.2071 0.0188 S 0 0 0
+ -2.6040 -0.5160 0.0000 H 0 0 0
+ -1.8020 -0.9879 0.0000 H 0 0 0
+ -2.3800 1.3672 0.0000 H 0 0 0
+ -3.6524 1.0424 0.0000 H 0 0 0
+ -3.3276 -0.2300 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 2 4 1 0
+ 3 5 2 0
+ 2 6 1 0
+ 2 7 1 0
+ 4 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3114-70-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -1.4235 0.0000 0.3455 C 0 0 0
+ -0.7359 -1.2492 -0.2090 C 0 0 0
+ -0.7359 1.2492 -0.2090 C 0 0 0
+ -2.8366 0.0000 -0.0558 N 0 0 0
+ 0.7359 -1.2492 0.2090 C 0 0 0
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+ 2.8366 0.0000 0.0558 N 0 0 0
+ -0.3540 0.0000 0.0000 H 0 0 0
+ -1.7457 -1.6013 0.0000 H 0 0 0
+ -0.5574 -2.3036 0.0000 H 0 0 0
+ -0.5574 2.3036 0.0000 H 0 0 0
+ -1.7457 1.6013 0.0000 H 0 0 0
+ -3.3713 0.9262 0.0000 H 0 0 0
+ -3.3713 -0.9262 0.0000 H 0 0 0
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+ 4 15 1 0
+ 5 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 6 19 1 0
+ 7 20 1 0
+ 8 21 1 0
+ 8 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+120404-26-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 43 1 V2000
+ 1.7050 0.5030 -0.1347 C 0 0 0
+ 0.3407 0.5478 -0.1345 N 0 0 0
+ 2.4455 1.6896 -0.1347 C 0 0 0
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+ -1.7049 -0.5028 -0.1343 C 0 0 0
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+ -3.7422 0.7708 -0.1280 C 0 0 0
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+ -4.4753 -0.4119 -0.1338 C 0 0 0
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+ -5.8676 -0.3662 -0.1341 N 0 0 0
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+ 21 40 1 0
+ 21 41 1 0
+ 22 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1806-29-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 0.7403 -0.3356 -0.0411 C 0 0 0
+ -0.7403 -0.3357 0.0408 C 0 0 0
+ 1.4837 0.6011 0.6834 C 0 0 0
+ 1.3973 -1.2725 -0.8357 C 0 0 0
+ -1.4838 0.6010 -0.6834 C 0 0 0
+ -1.3971 -1.2729 0.8354 C 0 0 0
+ 2.8668 0.5937 0.6013 C 0 0 0
+ 0.8520 1.5156 1.4647 O 0 0 0
+ 2.7755 -1.2686 -0.9082 C 0 0 0
+ -2.8669 0.5937 -0.6010 C 0 0 0
+ -0.8523 1.5155 -1.4650 O 0 0 0
+ -2.7753 -1.2688 0.9083 C 0 0 0
+ 3.5082 -0.3368 -0.1941 C 0 0 0
+ -3.5081 -0.3368 0.1947 C 0 0 0
+ 0.9881 -2.0619 0.0000 H 0 0 0
+ -0.9879 -2.0623 0.0000 H 0 0 0
+ 3.2824 1.3798 0.0000 H 0 0 0
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+ 3.1652 -2.0679 0.0000 H 0 0 0
+ -3.2825 1.3798 0.0000 H 0 0 0
+ -0.3470 2.2472 0.0000 H 0 0 0
+ -3.1651 -2.0680 0.0000 H 0 0 0
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+ 7 17 1 0
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+ 9 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3671-78-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 40 1 V2000
+ -2.3506 -0.3219 -0.2830 C 0 0 0
+ -3.8283 -0.3545 -0.1548 C 0 0 0
+ -1.8776 0.9238 0.1223 C 0 0 0
+ -1.4450 -1.2943 -0.7146 C 0 0 0
+ -4.2792 0.8700 0.3304 C 0 0 0
+ -4.7526 -1.3638 -0.4325 C 0 0 0
+ -3.0710 1.7509 0.5343 C 0 0 0
+ -0.5282 1.1989 0.0935 C 0 0 0
+ -0.0961 -1.0167 -0.7429 C 0 0 0
+ -5.6261 1.0831 0.5350 C 0 0 0
+ -6.0979 -1.1415 -0.2251 C 0 0 0
+ 0.3692 0.2305 -0.3419 C 0 0 0
+ -6.5362 0.0785 0.2582 C 0 0 0
+ 1.7383 0.5088 -0.3720 N 0 0 0
+ 2.6054 -0.3045 0.2629 C 0 0 0
+ 4.0607 -0.0877 0.1218 C 0 0 0
+ 2.1906 -1.2164 0.9514 O 0 0 0
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+ 4.5404 0.9552 -0.6728 C 0 0 0
+ 6.3186 -0.7205 0.6416 C 0 0 0
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+ -1.7542 -2.2628 0.0000 H 0 0 0
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+ -0.2169 2.1667 0.0000 H 0 0 0
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+ -5.9641 2.0419 0.0000 H 0 0 0
+ -6.7488 -1.9225 0.0000 H 0 0 0
+ -7.5335 0.2761 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 5 10 1 0
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+ 10 13 2 0
+ 12 14 1 0
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+ 18 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+ 21 36 1 0
+ 22 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+58-27-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ -0.3811 0.7361 -0.0023 C 0 0 0
+ -0.7754 -0.6139 -0.0016 C 0 0 0
+ 1.0595 1.0702 -0.0012 C 0 0 0
+ -1.3454 1.7368 0.0018 C 0 0 0
+ 0.2591 -1.6707 0.0001 C 0 0 0
+ -2.1267 -0.9383 -0.0021 C 0 0 0
+ 2.0620 -0.0120 0.0006 C 0 0 0
+ 1.4160 2.2316 -0.0022 O 0 0 0
+ -2.6896 1.3974 0.0066 C 0 0 0
+ 1.6865 -1.2980 0.0012 C 0 0 0
+ -0.0654 -2.8414 0.0011 O 0 0 0
+ -3.0769 0.0712 -0.0033 C 0 0 0
+ 3.5288 0.3338 0.0017 C 0 0 0
+ -1.0591 2.7390 0.0000 H 0 0 0
+ -2.4248 -1.9370 0.0000 H 0 0 0
+ -3.4129 2.1478 0.0000 H 0 0 0
+ 2.4129 -2.0455 0.0000 H 0 0 0
+ -4.0904 -0.1720 0.0000 H 0 0 0
+ 3.7680 -0.6807 0.0000 H 0 0 0
+ 4.5433 0.5730 0.0000 H 0 0 0
+ 3.2896 1.3483 0.0000 H 0 0 0
+ 1 2 2 0
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+ 2 5 1 0
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+ 4 14 1 0
+ 6 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+ 12 18 1 0
+ 13 19 1 0
+ 13 20 1 0
+ 13 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+811-97-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.3871 0.0000 0.0349 C 0 0 0
+ -0.8663 0.0005 0.9122 C 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+26002-80-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 54 1 V2000
+ 4.7692 0.4581 -0.0189 C 0 0 0
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+ 26 52 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+113393-59-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 0.6715 0.1341 -0.0035 C 0 0 0
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+ 16 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6051-98-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ 0.1013 0.0899 -0.0035 C 0 0 0
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+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+66194-68-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 1.0516 -0.1019 -0.0804 S 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98-08-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.2195 -0.0001 0.0035 C 0 0 0
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+ 10 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+75464-11-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 40 1 V2000
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+ 22 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+66267-19-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 44 1 V2000
+ -0.8066 -0.1915 -0.1399 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+35287-69-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 76 81 1 V2000
+ -5.5028 -0.3795 0.3918 C 0 0 0
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+ 46 76 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2783-94-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 41 1 V2000
+ -4.0975 0.9701 0.2765 C 0 0 0
+ -5.1675 1.8967 0.2363 C 0 0 0
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+ 27 41 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16048-37-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ -2.2391 0.8047 0.0675 C 0 0 0
+ -3.0853 -0.1806 0.6042 C 0 0 0
+ -0.8799 0.4382 -0.3834 C 0 0 0
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+ 19 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2461-43-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ 0.4910 -1.3316 0.6359 C 0 0 0
+ -0.7422 -0.9750 0.1105 C 0 0 0
+ 1.2481 -0.3630 1.5074 C 0 0 0
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+ 16 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2693-46-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ -0.5272 0.1939 0.0033 C 0 0 0
+ 0.1156 -1.1209 0.0030 C 0 0 0
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+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5422-34-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ -0.6783 -0.3366 0.0316 C 0 0 0
+ -1.8110 0.6056 0.3478 C 0 0 0
+ 0.5754 0.1388 -0.1054 N 0 0 0
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+ 8 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106-23-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ 1.3196 0.3027 0.0391 C 0 0 0
+ 0.0137 -0.1399 -0.6240 C 0 0 0
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+ 11 28 1 0
+ 11 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+94055-76-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 67 67 1 V2000
+ -8.4556 -0.3071 -0.7336 C 0 0 0
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+ 31 67 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+555-77-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ -0.0517 0.4261 0.6405 N 0 0 0
+ -1.2448 0.6429 -0.1887 C 0 0 0
+ 0.0288 -1.0185 0.8949 C 0 0 0
+ 1.1087 0.7737 -0.1904 C 0 0 0
+ -2.4078 1.0914 0.6985 C 0 0 0
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+ 2.2523 1.2533 0.7058 C 0 0 0
+ -3.8721 1.3574 -0.3192 Cl 0 0 0
+ 0.2528 -3.5373 -0.1229 Cl 0 0 0
+ 3.6766 1.6800 -0.3141 Cl 0 0 0
+ -1.9340 0.0112 0.0000 H 0 0 0
+ -0.9855 -0.2553 0.0000 H 0 0 0
+ -0.8205 -0.6279 0.0000 H 0 0 0
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+ -1.7186 1.7231 0.0000 H 0 0 0
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+ 4 15 1 0
+ 4 16 1 0
+ 5 17 1 0
+ 5 18 1 0
+ 6 19 1 0
+ 6 20 1 0
+ 7 21 1 0
+ 7 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13345-62-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
+ 0.8191 0.3844 -0.0833 C 0 0 0
+ 0.0399 -0.8212 -0.3701 C 0 0 0
+ 2.2816 0.2716 0.0118 C 0 0 0
+ 0.1871 1.6050 0.0884 C 0 0 0
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+ 0.9956 2.8419 0.3840 C 0 0 0
+ -1.9886 0.4766 -0.2901 C 0 0 0
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+ -2.6017 -2.7956 0.7865 Cl 0 0 0
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+ -3.9776 -0.2769 0.0000 H 0 0 0
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+ 15 31 1 0
+ 16 32 1 0
+ 17 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+ 21 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+589-17-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -1.8174 0.0060 -0.6249 C 0 0 0
+ -1.1375 -1.1923 -0.5138 C 0 0 0
+ -1.1362 1.2023 -0.4966 C 0 0 0
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+ 0.9058 0.0013 -0.1457 C 0 0 0
+ 2.7680 -0.0018 0.1827 Br 0 0 0
+ -1.6582 -2.0842 0.0000 H 0 0 0
+ -1.6546 2.0955 0.0000 H 0 0 0
+ -2.7881 0.9052 0.0000 H 0 0 0
+ -3.8263 0.8974 0.0000 H 0 0 0
+ 0.7420 -2.0886 0.0000 H 0 0 0
+ 0.7450 2.0926 0.0000 H 0 0 0
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+ 2 5 1 0
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+ 8 9 1 0
+ 6 8 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+522-06-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 34 1 V2000
+ 0.1610 0.7421 -0.1533 C 0 0 0
+ -0.0488 -0.6597 -0.1441 C 0 0 0
+ 1.4814 1.2376 -0.1407 C 0 0 0
+ -0.9391 1.6153 -0.1689 C 0 0 0
+ -1.3693 -1.1523 -0.1531 C 0 0 0
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+ 1.7304 2.5702 -0.1485 O 0 0 0
+ -2.2090 1.1142 -0.1721 C 0 0 0
+ -2.4300 -0.2717 -0.1707 C 0 0 0
+ -1.5968 -2.4934 -0.1449 O 0 0 0
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+ 3.9848 0.4157 -0.1001 C 0 0 0
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+ -3.4211 1.7450 -0.1856 O 0 0 0
+ -3.7788 -0.4935 -0.1813 O 0 0 0
+ -1.6792 -2.8900 1.2255 C 0 0 0
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+ -4.3761 0.7534 0.2342 C 0 0 0
+ -0.7884 2.6293 0.0000 H 0 0 0
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+ -2.6830 -2.6815 0.0000 H 0 0 0
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+ -0.6754 -3.0985 0.0000 H 0 0 0
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+ 14 24 1 0
+ 14 25 1 0
+ 17 26 1 0
+ 17 27 1 0
+ 17 28 1 0
+ 19 29 1 0
+ 20 30 1 0
+ 20 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1768-31-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.2375 -0.8344 0.2264 C 0 0 0
+ -1.0537 -0.0885 0.0085 C 0 0 0
+ 1.4845 -0.0838 0.6173 C 0 0 0
+ 0.2718 -2.0340 0.0926 O 0 0 0
+ -2.3519 -1.2544 -0.4456 Cl 0 0 0
+ -1.5176 0.7662 1.5268 Cl 0 0 0
+ -0.8364 1.1150 -1.3163 Cl 0 0 0
+ 2.9316 -0.9485 -0.0223 Cl 0 0 0
+ 1.4253 1.5808 -0.0730 Cl 0 0 0
+ 2.4357 0.4785 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+153954-29-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -0.2252 -0.8780 0.0028 C 0 0 0
+ -1.2768 0.0421 0.0024 C 0 0 0
+ 1.1468 -0.3764 0.0011 C 0 0 0
+ -0.7693 -2.1162 -0.0004 N 0 0 0
+ -1.0152 1.4145 0.0006 C 0 0 0
+ -2.4410 -0.7065 0.0043 N 0 0 0
+ 1.3594 1.0249 -0.0010 C 0 0 0
+ 2.1898 -1.2049 0.0020 N 0 0 0
+ -2.0773 -2.0207 -0.0028 C 0 0 0
+ 0.2535 1.8959 -0.0006 C 0 0 0
+ -2.1695 2.3833 -0.0003 C 0 0 0
+ -3.8097 -0.1840 0.0046 C 0 0 0
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+ -2.9522 -3.0875 -0.0068 N 0 0 0
+ -1.6683 3.7215 -0.0021 O 0 0 0
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+ -2.7447 1.5147 0.0000 H 0 0 0
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+ 12 24 1 0
+ 15 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 18 29 1 0
+ 18 30 1 0
+ 18 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2404-44-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ 2.5154 -0.5027 0.0607 C 0 0 0
+ 1.2586 0.3207 0.3495 C 0 0 0
+ 3.7544 0.2998 0.4629 C 0 0 0
+ 0.0196 -0.4818 -0.0526 C 0 0 0
+ 5.0112 -0.5237 0.1741 C 0 0 0
+ 4.5696 0.5263 -0.6887 O 0 0 0
+ -1.2372 0.3416 0.2361 C 0 0 0
+ -2.4762 -0.4609 -0.1660 C 0 0 0
+ -3.7330 0.3625 0.1228 C 0 0 0
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+ -1.9618 1.1787 0.0000 H 0 0 0
+ -3.2051 -1.2942 0.0000 H 0 0 0
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+ 9 26 1 0
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+ 11 29 1 0
+ 11 30 1 0
+ 11 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91-93-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ 0.7074 0.0218 -0.0017 C 0 0 0
+ -0.7074 -0.0218 -0.0017 C 0 0 0
+ 1.3566 1.2696 -0.0015 C 0 0 0
+ 1.4353 -1.1886 0.0040 C 0 0 0
+ -1.3566 -1.2696 -0.0018 C 0 0 0
+ -1.4353 1.1886 0.0044 C 0 0 0
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+ -2.7864 1.1840 0.0050 C 0 0 0
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+ -3.5002 -0.0990 -0.0007 C 0 0 0
+ -3.3348 -2.5504 -0.0011 O 0 0 0
+ 4.8159 0.1358 -0.0003 N 0 0 0
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+ -2.3081 -3.5444 -0.0014 C 0 0 0
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+ -6.1039 1.9577 0.0004 O 0 0 0
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+ -0.8041 -2.1257 0.0000 H 0 0 0
+ -0.9352 2.0764 0.0000 H 0 0 0
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+ -3.0168 -4.2765 0.0000 H 0 0 0
+ -1.5760 -4.2531 0.0000 H 0 0 0
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+ 8 27 1 0
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+ 16 29 1 0
+ 16 30 1 0
+ 16 31 1 0
+ 18 32 1 0
+ 18 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+40568-90-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.0813 -0.3718 -0.0016 C 0 0 0
+ -1.4814 -0.2419 -0.0015 C 0 0 0
+ 0.7274 0.7787 0.0000 C 0 0 0
+ 0.5243 -1.7042 0.0026 C 0 0 0
+ -2.0597 1.0484 -0.0002 C 0 0 0
+ -2.3004 -1.3930 -0.0022 C 0 0 0
+ 2.1791 0.6082 -0.0002 C 0 0 0
+ 0.1288 2.0525 0.0022 C 0 0 0
+ 1.9033 -1.8319 0.0020 C 0 0 0
+ -0.3518 -2.8764 0.0069 C 0 0 0
+ -1.2213 2.1857 0.0005 C 0 0 0
+ -3.4548 1.1656 0.0000 C 0 0 0
+ -1.6936 -2.7217 -0.0026 C 0 0 0
+ -3.6877 -1.2330 -0.0020 C 0 0 0
+ 2.7312 -0.6974 -0.0020 C 0 0 0
+ 3.0316 1.7192 0.0009 C 0 0 0
+ -4.2430 0.0337 -0.0007 C 0 0 0
+ -4.0958 2.5294 0.0014 C 0 0 0
+ 4.1326 -0.8450 -0.0026 C 0 0 0
+ 4.3825 1.5377 0.0003 C 0 0 0
+ 4.9301 0.2571 -0.0014 C 0 0 0
+ 0.7372 2.9139 0.0000 H 0 0 0
+ 2.3372 -2.7931 0.0000 H 0 0 0
+ 0.0657 -3.8448 0.0000 H 0 0 0
+ -1.6500 3.1492 0.0000 H 0 0 0
+ -2.3137 -3.5747 0.0000 H 0 0 0
+ -4.3143 -2.0812 0.0000 H 0 0 0
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+ -5.2926 0.1364 0.0000 H 0 0 0
+ -3.1414 2.9780 0.0000 H 0 0 0
+ -4.5444 3.4838 0.0000 H 0 0 0
+ -5.0502 2.0808 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 1 4 1 0
+ 2 5 1 0
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+ 4 10 1 0
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+ 16 28 1 0
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+ 18 30 1 0
+ 18 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96-48-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -0.7097 -0.0625 -0.0202 C 0 0 0
+ 0.1883 -1.2802 0.0060 C 0 0 0
+ 0.0309 1.0452 -0.1683 O 0 0 0
+ -1.9141 -0.0854 0.0732 O 0 0 0
+ 1.6230 -0.7156 -0.0931 C 0 0 0
+ 1.4073 0.7797 0.2340 C 0 0 0
+ -0.7436 -1.8498 0.0000 H 0 0 0
+ 0.6749 -2.2580 0.0000 H 0 0 0
+ 1.9434 -1.7598 0.0000 H 0 0 0
+ 2.6888 -0.4767 0.0000 H 0 0 0
+ 2.4989 0.8146 0.0000 H 0 0 0
+ 1.4938 1.8685 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 3 6 1 0
+ 5 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3268-87-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ 1.1782 0.6953 -0.0059 C 0 0 0
+ 1.1782 -0.6953 -0.0031 C 0 0 0
+ 2.3796 1.3866 -0.0047 C 0 0 0
+ 0.0000 1.3759 -0.0040 O 0 0 0
+ 2.3796 -1.3867 0.0009 C 0 0 0
+ 0.0000 -1.3759 -0.0037 O 0 0 0
+ 3.5777 0.6920 -0.0008 C 0 0 0
+ 2.3824 3.1226 -0.0088 Cl 0 0 0
+ -1.1782 0.6953 0.0012 C 0 0 0
+ 3.5777 -0.6920 0.0020 C 0 0 0
+ 2.3823 -3.1226 0.0049 Cl 0 0 0
+ -1.1782 -0.6953 -0.0064 C 0 0 0
+ 5.0819 1.5587 0.0007 Cl 0 0 0
+ -2.3796 1.3867 0.0043 C 0 0 0
+ 5.0819 -1.5587 0.0075 Cl 0 0 0
+ -2.3796 -1.3867 -0.0059 C 0 0 0
+ -3.5777 0.6920 0.0101 C 0 0 0
+ -2.3824 3.1227 0.0014 Cl 0 0 0
+ -3.5777 -0.6921 -0.0082 C 0 0 0
+ -2.3823 -3.1226 -0.0030 Cl 0 0 0
+ -5.0819 1.5587 0.0139 Cl 0 0 0
+ -5.0819 -1.5587 -0.0075 Cl 0 0 0
+ 1 2 2 0
+ 1 3 1 0
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+ 2 5 1 0
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+ 3 7 2 0
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+ 5 10 2 0
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+ 14 18 1 0
+ 16 19 2 0
+ 16 20 1 0
+ 17 21 1 0
+ 19 22 1 0
+ 7 10 1 0
+ 9 12 2 0
+ 17 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+82486-82-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ -0.8024 -0.1966 -0.2912 N 0 0 0
+ -0.0500 0.4752 -1.3537 C 0 0 0
+ -1.7691 0.5572 0.5109 C 0 0 0
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+ -3.1455 0.4908 -0.1540 C 0 0 0
+ -1.2271 -2.1199 0.8373 O 0 0 0
+ 0.1985 -2.1892 -0.7162 O 0 5 0
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+ -4.1551 1.2781 0.6837 C 0 0 0
+ 3.2205 0.5517 0.2714 N 0 3 0
+ -5.5314 1.2117 0.0187 C 0 0 0
+ 3.3921 1.7551 0.1934 O 0 0 0
+ 4.0682 -0.1519 0.7910 O 0 5 0
+ -0.0417 1.4354 0.0000 H 0 0 0
+ -0.9247 0.8714 0.0000 H 0 0 0
+ -0.9886 1.1165 0.0000 H 0 0 0
+ -2.0848 1.4640 0.0000 H 0 0 0
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+ -3.9260 -0.0685 0.0000 H 0 0 0
+ -2.8298 -0.4160 0.0000 H 0 0 0
+ -3.3746 1.8374 0.0000 H 0 0 0
+ -4.4708 2.1849 0.0000 H 0 0 0
+ -5.5777 2.1708 0.0000 H 0 0 0
+ -6.4905 1.1654 0.0000 H 0 0 0
+ -5.4851 0.2526 0.0000 H 0 0 0
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+ 5 20 1 0
+ 6 21 1 0
+ 6 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+ 12 25 1 0
+ 12 26 1 0
+ 12 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+617-35-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.2042 -0.3970 -0.0013 C 0 0 0
+ -0.9383 0.3145 -0.0003 O 0 0 0
+ 1.5193 0.3048 -0.0004 C 0 0 0
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+ -3.0403 -1.0844 0.0000 H 0 0 0
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+ -4.0832 -0.1401 0.0000 H 0 0 0
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+ 5 9 1 0
+ 5 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 8 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+683-51-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.0070 0.6569 -0.0015 C 0 0 0
+ -1.4280 0.3687 0.0012 C 0 0 0
+ 0.4339 1.9221 0.0003 C 0 0 0
+ 1.1540 -0.6462 0.0002 Cl 0 0 0
+ -1.8159 -0.7809 -0.0004 O 0 0 0
+ -2.1215 1.1566 0.0000 H 0 0 0
+ 1.4630 2.1287 0.0000 H 0 0 0
+ -0.2596 2.7100 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111-84-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ 0.0000 -0.3926 0.0000 C 0 0 0
+ -1.2492 0.4908 0.0000 C 0 0 0
+ 1.2492 0.4908 0.0000 C 0 0 0
+ -2.4985 -0.3926 0.0000 C 0 0 0
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+ -0.7642 -1.2486 0.0000 H 0 0 0
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+ -0.4850 1.3468 0.0000 H 0 0 0
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+ 9 28 1 0
+ 9 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+517-66-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 50 1 V2000
+ -0.7500 0.4236 0.0328 C 0 0 0
+ -1.7205 -0.5691 -0.1205 C 0 0 0
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+ -0.0549 -2.2909 0.5855 C 0 0 0
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+ -3.5389 -2.6231 -0.6624 C 0 0 0
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+ 25 46 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13676-54-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 44 1 V2000
+ 4.6337 -0.5064 -0.0896 N 0 0 0
+ 3.4895 0.3030 -0.0669 C 0 0 0
+ 5.6886 -0.3812 0.7356 C 0 0 0
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+ -1.7699 1.4999 1.2336 C 0 0 0
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+ -2.8977 0.7024 1.2579 C 0 0 0
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+ -4.8414 -1.5330 0.9339 C 0 0 0
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+ 26 41 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+71708-92-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ 1.7612 -0.0546 0.2784 C 0 0 0
+ 3.0531 0.4721 0.4061 N 0 0 0
+ 1.0878 -0.5223 1.3992 C 0 0 0
+ 1.1514 -0.1039 -0.9679 C 0 0 0
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+ -2.4092 0.7437 -0.1672 C 0 0 0
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+ -4.6404 -1.7297 0.0000 H 0 0 0
+ -1.3913 0.9081 0.0000 H 0 0 0
+ -6.1570 0.1457 0.0000 H 0 0 0
+ -2.9145 2.7778 0.0000 H 0 0 0
+ -5.2953 2.3968 0.0000 H 0 0 0
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+ 17 30 1 0
+ 18 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+552-16-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.3190 0.7488 -0.0314 C 0 0 0
+ 0.4559 -0.6378 0.0561 C 0 0 0
+ 1.4583 1.5552 -0.0737 C 0 0 0
+ -1.0249 1.3597 -0.0852 C 0 0 0
+ 1.7141 -1.2022 0.1003 C 0 0 0
+ -0.7460 -1.5005 0.1020 N 0 3 0
+ 2.7100 0.9779 -0.0288 C 0 0 0
+ -1.7281 1.3403 -1.2340 O 0 0 0
+ -1.4959 1.8796 0.9065 O 0 0 0
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+ -0.7624 -2.5549 -0.5074 O 0 0 0
+ -1.7187 -1.1558 0.7491 O 0 5 0
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+ 7 10 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+134998-79-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 42 1 V2000
+ -0.1735 0.4133 0.0085 C 0 0 0
+ 0.1641 -0.9506 -0.0097 C 0 0 0
+ 0.8510 1.3807 0.0214 C 0 0 0
+ -1.5332 0.7986 0.0079 C 0 0 0
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+ -0.8584 -1.9256 -0.0246 C 0 0 0
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+ 0.4993 2.7337 0.0398 C 0 0 0
+ -2.5380 -0.1991 -0.0118 C 0 0 0
+ -1.8443 2.1604 0.0263 C 0 0 0
+ 2.5414 -0.3324 0.0057 C 0 0 0
+ 1.8424 -2.6887 -0.0320 C 0 0 0
+ -2.2128 -1.5121 -0.0203 C 0 0 0
+ -0.4978 -3.2754 -0.0438 C 0 0 0
+ 3.2530 2.0714 0.0133 C 0 0 0
+ -0.8324 3.1014 0.0446 C 0 0 0
+ -3.9636 0.2001 -0.0121 N 0 3 0
+ 3.9684 -0.8188 0.0199 C 0 0 0
+ 0.8360 -3.6356 -0.0473 C 0 0 0
+ 4.6153 1.5348 0.4442 C 0 0 0
+ -4.7468 -0.3378 0.7499 O 0 0 0
+ -4.3533 1.0665 -0.7744 O 0 5 0
+ 4.9273 0.2925 -0.3984 C 0 0 0
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+ 23 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+90147-21-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 27 1 V2000
+ -0.9588 0.0674 0.0039 C 0 0 0
+ -2.1045 -0.6454 -0.0112 O 0 0 0
+ -1.2952 1.4056 0.0263 C 0 0 0
+ 0.3534 -0.4628 0.0032 C 0 0 0
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+ -2.6967 1.4649 0.0239 C 0 0 0
+ 1.4232 0.3729 0.0196 C 0 0 0
+ -4.5749 -0.2124 -0.0092 N 0 3 0
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+ -5.4489 0.6359 0.0033 O 0 0 0
+ -4.8726 -1.3933 -0.0300 O 0 5 0
+ 3.7970 0.6745 0.0352 O 0 0 0
+ 2.9026 -1.3616 0.0036 O 0 0 0
+ 4.9641 -0.1474 -0.0296 C 0 0 0
+ 5.7743 0.2148 -1.2760 C 0 0 0
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+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1732-29-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ 0.0104 -0.6968 0.0103 C 0 0 0
+ -1.2384 -0.3185 -0.0042 C 0 0 0
+ 1.0959 0.3003 0.0014 C 0 0 0
+ 0.3517 -2.1314 0.0419 C 0 0 0
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+ 1.7799 -2.4933 0.0576 C 0 0 0
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+ 3.3385 0.8043 0.0089 N 0 3 0
+ -3.9332 0.4652 -0.0350 C 0 0 0
+ -3.1751 2.7836 -0.0693 O 0 0 0
+ 4.1817 0.7795 -0.8697 O 0 0 0
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+ 1.4978 2.4327 0.0000 H 0 0 0
+ -0.3735 -4.0226 0.0000 H 0 0 0
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+ -0.7384 3.1101 0.0000 H 0 0 0
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+ -4.4880 -1.4902 0.0000 H 0 0 0
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+ -4.9005 0.7933 0.0000 H 0 0 0
+ -3.4164 3.7761 0.0000 H 0 0 0
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+ 9 22 1 0
+ 10 23 1 0
+ 11 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 17 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+95-68-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.6819 0.8002 0.0018 C 0 0 0
+ -1.1026 -0.5234 0.0004 C 0 0 0
+ 0.6677 1.0943 0.0017 C 0 0 0
+ -1.6966 1.9144 -0.0028 C 0 0 0
+ -0.1637 -1.5475 -0.0011 C 0 0 0
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+ -2.7809 -1.8174 0.0000 H 0 0 0
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+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+27729-98-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ 0.3498 1.0622 -0.7152 C 0 0 2
+ -0.4495 1.1647 0.5854 C 0 0 1
+ 1.6872 0.4271 -0.4342 C 0 0 0
+ 0.2381 2.2825 0.0199 O 0 0 0
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+ 3.9994 0.6368 0.1511 C 0 0 0
+ -4.0955 0.1316 -0.1459 C 0 0 0
+ -2.1430 -1.2123 0.3323 C 0 0 0
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+ -2.9114 -2.3523 0.2233 C 0 0 0
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+ 7 22 1 0
+ 10 23 1 0
+ 11 24 1 0
+ 12 25 1 0
+ 13 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+119-15-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 0.8529 -0.7652 -0.2703 C 0 0 0
+ 0.3881 0.2491 -1.0979 C 0 0 0
+ 2.1221 -0.6873 0.2689 C 0 0 0
+ -0.0133 -1.9253 0.0381 N 0 3 0
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+ -3.2313 -0.2134 -1.1716 C 0 0 0
+ -1.9128 1.1320 0.3235 C 0 0 0
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+ -5.3238 0.9351 1.5744 O 0 0 0
+ 2.5284 -1.4376 0.0000 H 0 0 0
+ -0.9422 -0.6786 0.0000 H 0 0 0
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+ 2.9118 2.1405 0.0000 H 0 0 0
+ -3.1147 -1.0586 0.0000 H 0 0 0
+ -1.2252 1.6371 0.0000 H 0 0 0
+ -5.0245 -0.5279 0.0000 H 0 0 0
+ -3.1355 2.1670 0.0000 H 0 0 0
+ -6.1646 1.0799 0.0000 H 0 0 0
+ 1 2 2 0
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+ 5 22 1 0
+ 6 23 1 0
+ 11 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 17 27 1 0
+ 18 28 1 0
+ 20 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+622-96-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.9731 0.0010 -0.2937 C 0 0 0
+ -0.2887 -1.1966 -0.2004 C 0 0 0
+ -0.2880 1.1977 -0.1989 C 0 0 0
+ -2.4652 0.0017 -0.5050 C 0 0 0
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+ -0.8080 -2.0910 0.0000 H 0 0 0
+ -0.8065 2.0926 0.0000 H 0 0 0
+ -1.9495 0.8982 0.0000 H 0 0 0
+ -2.9856 0.8955 0.0000 H 0 0 0
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+ -3.1782 1.0319 0.0000 H 0 0 0
+ -4.2066 -0.0081 0.0000 H 0 0 0
+ -3.1666 -1.0365 0.0000 H 0 0 0
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+ 7 16 1 0
+ 7 17 1 0
+ 7 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+286-75-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ -1.8024 0.7628 0.1527 C 0 0 0
+ -1.7478 -0.6880 -0.3067 C 0 0 0
+ -1.1718 0.3462 -1.0654 O 0 0 0
+ -0.6757 1.0525 1.1862 C 0 0 0
+ -0.8766 -1.6928 0.3143 C 0 0 0
+ 0.5382 1.5460 0.3732 C 0 0 0
+ 0.5223 -1.3013 0.8330 C 0 0 0
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+ -2.5949 1.3538 0.0000 H 0 0 0
+ -2.6673 -1.0510 0.0000 H 0 0 0
+ -0.8983 0.0893 0.0000 H 0 0 0
+ 0.0766 0.4112 0.0000 H 0 0 0
+ -1.7104 -2.2239 0.0000 H 0 0 0
+ -0.4735 -2.5954 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 5 15 1 0
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+ 6 18 1 0
+ 7 19 1 0
+ 7 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+881-03-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -0.5850 0.2101 -0.0019 C 0 0 0
+ -1.5440 -0.8337 -0.0014 C 0 0 0
+ 0.7828 -0.1111 -0.0009 C 0 0 0
+ -1.0209 1.5462 0.0023 C 0 0 0
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+ 1.1680 -1.4168 0.0007 C 0 0 0
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+ -2.3540 1.8196 0.0068 C 0 0 0
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+ -0.3247 2.3260 0.0000 H 0 0 0
+ -1.8044 -2.9492 0.0000 H 0 0 0
+ -3.6305 -1.2716 0.0000 H 0 0 0
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+ 12 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100310-95-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ -2.6188 -0.0532 -0.0270 C 0 0 0
+ -1.7390 -1.1410 -0.0676 C 0 0 0
+ -1.9376 1.1668 0.0381 C 0 0 0
+ -4.0110 -0.1719 -0.0436 C 0 0 0
+ -0.3776 -0.5743 -0.0228 C 0 0 0
+ -2.3075 -2.4021 -0.1344 C 0 0 0
+ -0.4986 0.8365 0.0415 C 0 0 0
+ -2.7117 2.3135 0.0818 C 0 0 0
+ -4.5483 -1.4692 -0.1052 C 0 0 0
+ -4.7612 1.0156 0.0022 C 0 0 0
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+ 4.3593 -0.1041 -0.7524 C 0 0 0
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+ -5.5847 -1.6161 0.0000 H 0 0 0
+ -5.8075 0.9841 0.0000 H 0 0 0
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+ 21 35 1 0
+ 22 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+591-17-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.9735 -0.8478 0.0002 C 0 0 0
+ -2.3315 -0.5896 -0.0001 C 0 0 0
+ -0.0706 0.1999 0.0002 C 0 0 0
+ -2.7871 0.7153 0.0000 C 0 0 0
+ -3.3154 -1.7311 -0.0001 C 0 0 0
+ -0.5271 1.5059 -0.0001 C 0 0 0
+ 1.7872 -0.1526 0.0000 Br 0 0 0
+ -1.8849 1.7630 0.0000 C 0 0 0
+ -0.6317 -1.8270 0.0000 H 0 0 0
+ -3.8061 0.9086 0.0000 H 0 0 0
+ -4.1010 -1.0540 0.0000 H 0 0 0
+ -3.9925 -2.5167 0.0000 H 0 0 0
+ -2.5298 -2.4082 0.0000 H 0 0 0
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+ 5 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1466-88-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -1.1285 -0.2938 0.0254 C 0 0 0
+ -2.3512 0.2864 0.0486 C 0 0 0
+ 0.0811 0.5416 -0.0026 C 0 0 0
+ -3.5114 -0.5148 0.0754 C 0 0 0
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+ -0.0274 1.9368 -0.0111 C 0 0 0
+ -4.6084 0.0057 0.0962 O 0 0 0
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+ 0.8007 -2.1988 -0.7879 O 0 5 0
+ 2.3604 2.1154 -0.0552 C 0 0 0
+ -1.0448 -1.3284 0.0000 H 0 0 0
+ -2.4348 1.3210 0.0000 H 0 0 0
+ -3.4278 -1.5494 0.0000 H 0 0 0
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+ 10 19 1 0
+ 13 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2212-67-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ 0.6788 0.4412 0.3801 N 0 0 0
+ -0.5804 0.8124 0.0751 C 0 0 0
+ 1.7471 1.4201 0.3351 C 0 0 0
+ 0.9556 -0.9515 0.7615 C 0 0 0
+ -1.8849 -0.3710 0.1274 S 0 0 0
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+ -4.5074 -1.0801 -0.1598 C 0 0 0
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+ -0.1099 -0.8024 0.0000 H 0 0 0
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+ 12 28 1 0
+ 12 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+103-83-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ 0.2421 0.1092 -0.3976 C 0 0 0
+ 0.7177 -1.1368 -0.0350 C 0 0 0
+ 1.0899 1.2014 -0.3913 C 0 0 0
+ -1.1989 0.2762 -0.8057 C 0 0 0
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+ 2.4129 1.0472 -0.0225 C 0 0 0
+ -2.0723 -0.2022 0.2742 N 0 0 0
+ 2.8887 -0.1993 0.3402 C 0 0 0
+ -2.5036 0.9843 1.0253 C 0 0 0
+ -3.2726 -0.7551 -0.3672 C 0 0 0
+ 0.1038 -1.9260 0.0000 H 0 0 0
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+ 6 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+108618-29-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 1.4466 0.3562 -0.0014 C 0 0 0
+ -0.0113 0.5553 -0.0015 C 0 0 0
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+ 6 22 1 0
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+ 10 24 1 0
+ 11 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+62-23-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -1.4163 0.0231 -0.0008 C 0 0 0
+ -2.8935 0.0355 -0.0008 C 0 0 0
+ -0.7049 1.2248 0.0006 C 0 0 0
+ -0.7253 -1.1899 0.0036 C 0 0 0
+ -3.5768 -1.1255 -0.0022 O 0 0 0
+ -3.4921 1.0925 0.0003 O 0 0 0
+ 0.6742 1.2060 0.0005 C 0 0 0
+ 0.6544 -1.1942 0.0036 C 0 0 0
+ 1.3529 -0.0001 -0.0009 C 0 0 0
+ 2.8330 -0.0124 -0.0009 N 0 3 0
+ 3.4332 -1.0723 -0.0021 O 0 0 0
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+ -1.2474 -2.0849 0.0000 H 0 0 0
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+ 10 11 2 0
+ 10 12 1 0
+ 8 9 2 0
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+ 5 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98736-49-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 0.0562 -0.9913 0.4768 C 0 0 0
+ -0.6609 0.1868 0.4657 C 0 0 0
+ 1.4736 -1.0039 0.9885 C 0 0 0
+ -0.5249 -2.1630 0.0245 C 0 0 0
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+ -2.5523 -0.9880 -0.4690 C 0 0 0
+ -2.7249 1.4161 -0.0229 C 0 0 0
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+ -0.1771 1.0401 0.0000 H 0 0 0
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+ 3 15 1 0
+ 3 16 1 0
+ 4 17 1 0
+ 7 18 1 0
+ 8 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+ 11 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-38-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.0002 -1.0212 0.0000 C 0 0 0
+ -1.1971 -0.3301 0.0001 C 0 0 0
+ 1.1972 -0.3299 -0.0002 C 0 0 0
+ -1.1971 1.0525 0.0000 C 0 0 0
+ -2.5023 -1.0835 -0.0001 C 0 0 0
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+ -0.0001 1.7435 0.0002 C 0 0 0
+ -0.0002 -2.0581 0.0000 H 0 0 0
+ -2.0951 1.5710 0.0000 H 0 0 0
+ -3.0207 -0.1854 0.0000 H 0 0 0
+ -3.4004 -1.6019 0.0000 H 0 0 0
+ -1.9839 -1.9816 0.0000 H 0 0 0
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+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+101-02-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 39 1 V2000
+ 0.0450 -0.1440 -0.1867 P 0 0 0
+ 0.9804 -1.1846 -0.9831 O 0 0 0
+ 0.5673 1.1533 -0.9845 O 0 0 0
+ -1.2463 -0.3727 -1.1207 O 0 0 0
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+ -1.1661 2.7797 -0.8794 C 0 0 0
+ -3.0104 -0.6424 0.4523 C 0 0 0
+ -2.0365 -2.5596 -0.6169 C 0 0 0
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+ -3.8672 -1.4709 1.1512 C 0 0 0
+ -2.8952 -3.3836 0.0842 C 0 0 0
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+ -1.1261 4.4401 0.8454 C 0 0 0
+ -3.8079 -2.8401 0.9696 C 0 0 0
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+ -4.7237 -1.1293 0.0000 H 0 0 0
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+ 18 33 1 0
+ 19 34 1 0
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+ 21 36 1 0
+ 22 37 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+156-59-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 6 5 1 V2000
+ 0.6565 -1.1230 0.0000 C 0 0 0
+ -0.6565 -1.1230 0.0000 C 0 0 0
+ 1.5245 0.3804 0.0000 Cl 0 0 0
+ -1.5245 0.3804 0.0000 Cl 0 0 0
+ 1.3075 -2.2506 0.0000 H 0 0 0
+ -1.3075 -2.2506 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 2 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+155379-82-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.5154 0.2489 0.0157 C 0 0 0
+ 0.0454 -1.0191 -0.0570 C 0 0 0
+ 0.2998 1.3618 0.0819 C 0 0 0
+ -1.9869 0.4084 0.0160 N 0 3 0
+ 1.4261 -1.1684 -0.0627 C 0 0 0
+ -0.7810 -2.1472 -0.1242 N 0 0 0
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+ -2.6619 -0.1700 0.8487 O 0 5 0
+ 2.2411 -0.0558 0.0031 C 0 0 0
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+ -0.1202 2.3140 0.0000 H 0 0 0
+ -1.8156 -2.0344 0.0000 H 0 0 0
+ -0.3614 -3.0996 0.0000 H 0 0 0
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+ 12 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5908-27-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -2.3027 -0.1937 -0.0693 S 0 0 0
+ -2.8700 -1.4963 -0.0897 O 0 0 0
+ -2.5377 0.8210 -1.0359 O 0 0 0
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+ 0.3229 0.7421 -0.0153 C 0 0 0
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+ 2.0021 2.9617 0.0303 C 0 0 0
+ -3.2766 1.2799 0.0000 H 0 0 0
+ -0.7318 -2.4901 0.0000 H 0 0 0
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+ 10 11 1 0
+ 13 16 1 0
+ 4 17 1 0
+ 7 18 1 0
+ 9 19 1 0
+ 12 20 1 0
+ 13 21 1 0
+ 16 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+14064-58-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 1.3217 -0.5201 0.0073 C 0 0 0
+ 2.2700 -1.5467 0.0078 C 0 0 0
+ 1.7440 0.8117 0.0032 C 0 0 0
+ -0.1169 -0.8408 0.0050 C 0 0 0
+ 3.6142 -1.2390 0.0042 C 0 0 0
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+ -1.0250 0.1478 0.0046 C 0 0 0
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+ -2.4636 -0.1730 0.0023 C 0 0 0
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+ -3.4109 0.8535 0.0018 C 0 0 0
+ -2.8853 -1.5052 -0.0052 C 0 0 0
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+ -4.2329 -1.8010 -0.0073 C 0 0 0
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+ -3.1042 1.8452 0.0000 H 0 0 0
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+ -4.5452 -2.7909 0.0000 H 0 0 0
+ -6.1814 -1.0122 0.0000 H 0 0 0
+ -7.4249 1.8431 0.0000 H 0 0 0
+ -7.9005 0.4543 0.0000 H 0 0 0
+ -6.5117 -0.0213 0.0000 H 0 0 0
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+ 16 28 1 0
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+ 19 30 1 0
+ 19 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2687-41-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ -0.0800 -1.1113 0.0924 C 0 0 0
+ -1.2477 -1.7984 -0.0186 O 0 0 0
+ 0.3986 -0.7550 1.3448 C 0 0 0
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+ -2.2457 -0.8753 -0.0476 C 0 0 0
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+ -3.5707 -1.2851 -0.0066 C 0 0 0
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+ -4.5846 -0.3483 -0.0359 C 0 0 0
+ -2.9517 1.4140 -0.1419 C 0 0 0
+ 3.5022 0.9956 0.4327 N 0 0 0
+ -4.2779 1.0045 -0.1066 C 0 0 0
+ 4.6267 0.5085 -0.1283 C 0 0 0
+ -5.3049 1.9544 -0.1369 N 0 0 0
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+ -0.1720 0.1051 0.0000 H 0 0 0
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+ -5.5704 -0.6543 0.0000 H 0 0 0
+ -2.7227 2.4205 0.0000 H 0 0 0
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+ -5.0768 2.9611 0.0000 H 0 0 0
+ -6.2908 1.6486 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 16 29 1 0
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+ 17 31 1 0
+ 17 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+518-82-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -1.3506 0.4907 0.0745 C 0 0 0
+ -1.3273 -0.9171 0.0906 C 0 0 0
+ -0.0910 1.2457 0.2238 C 0 0 0
+ -2.5656 1.1598 -0.0883 C 0 0 0
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+ -2.5130 -1.6288 -0.0502 C 0 0 0
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+ -0.1138 2.4383 0.4622 O 0 0 0
+ -3.7410 0.4276 -0.2331 C 0 0 0
+ -2.6005 2.5153 -0.1050 O 0 0 0
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+ -0.0182 -2.8109 0.5204 O 0 0 0
+ -3.7121 -0.9518 -0.2063 C 0 0 0
+ 2.3857 1.2560 -0.0715 C 0 0 0
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+ -4.9943 -1.7289 -0.3592 C 0 0 0
+ 3.5885 0.5727 -0.2054 C 0 0 0
+ 2.3674 2.6117 -0.0887 O 0 0 0
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+ 4.7934 -1.4676 -0.3222 O 0 0 0
+ -2.4992 -2.6674 0.0000 H 0 0 0
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+ 10 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+ 16 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 18 29 1 0
+ 20 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+624-92-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.9349 -0.3442 -0.4203 S 0 0 0
+ -0.9349 -0.3443 0.4203 S 0 0 0
+ 1.7401 0.9190 0.6027 C 0 0 0
+ -1.7401 0.9189 -0.6027 C 0 0 0
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+ -0.7927 1.5228 0.0000 H 0 0 0
+ -2.3440 1.8663 0.0000 H 0 0 0
+ -2.6875 0.3150 0.0000 H 0 0 0
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+ 1 3 1 0
+ 2 4 1 0
+ 3 5 1 0
+ 3 6 1 0
+ 3 7 1 0
+ 4 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5667-20-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ -0.3939 0.4734 0.0022 C 0 0 0
+ -1.3608 -0.5462 0.0016 C 0 0 0
+ 0.9613 0.1024 0.0010 C 0 0 0
+ -1.0586 1.6539 -0.0013 N 0 0 0
+ -2.5780 0.0869 0.0031 N 0 0 0
+ -0.9626 -1.8140 -0.0006 N 0 0 0
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+ -2.3404 1.4292 -0.0040 C 0 0 0
+ 0.3191 -2.1147 -0.0021 C 0 0 0
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+ -3.4922 -0.3637 0.0000 H 0 0 0
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+ 8 11 1 0
+ 5 9 1 0
+ 7 10 2 0
+ 5 12 1 0
+ 8 13 1 0
+ 9 14 1 0
+ 10 15 1 0
+ 11 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+159092-80-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 1.7330 0.2476 0.0081 C 0 0 0
+ 0.3711 -0.2945 -0.0046 C 0 0 0
+ 1.9050 1.6501 0.0256 C 0 0 0
+ 2.8522 -0.5869 0.0089 C 0 0 0
+ -0.7181 0.6063 0.0013 C 0 0 0
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+ -0.4792 2.0003 0.0195 C 0 0 0
+ -2.0246 0.0989 -0.0106 C 0 0 0
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+ -1.6294 2.9321 0.0255 N 0 3 0
+ -2.2269 -1.2503 -0.0277 C 0 0 0
+ -1.6560 3.8716 -0.7492 O 0 0 0
+ -2.5491 2.7593 0.8051 O 0 5 0
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+ -3.7986 -2.9843 -0.0550 O 0 0 0
+ -4.5555 -1.0152 -0.0344 O 0 5 0
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+ 4.9387 -0.6648 0.0000 H 0 0 0
+ -2.8387 0.7500 0.0000 H 0 0 0
+ -1.3310 -3.1598 0.0000 H 0 0 0
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+ 6 24 1 0
+ 7 25 1 0
+ 8 26 1 0
+ 9 27 1 0
+ 12 28 1 0
+ 13 29 1 0
+ 14 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+764-42-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.4690 0.4846 0.0000 C 0 0 0
+ -0.4690 -0.4846 0.0000 C 0 0 0
+ 1.8581 0.1368 0.0000 C 0 0 0
+ -1.8581 -0.1368 0.0000 C 0 0 0
+ 2.9600 -0.1392 0.0000 N 0 0 0
+ -2.9600 0.1392 0.0000 N 0 0 0
+ 0.1912 1.4573 0.0000 H 0 0 0
+ -0.1912 -1.4573 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 2 4 1 0
+ 3 5 3 0
+ 4 6 3 0
+ 1 7 1 0
+ 2 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+28657-80-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ -0.4036 0.7132 -0.1642 C 0 0 0
+ -0.2375 -0.6800 -0.0245 C 0 0 0
+ 0.7057 1.5220 -0.2356 N 0 0 0
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+ 0.5052 2.9659 -0.3808 C 0 0 0
+ -2.7846 0.4046 -0.1405 C 0 0 0
+ -2.6143 -0.9795 -0.0107 C 0 0 0
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+ 8 22 1 0
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+ 13 24 1 0
+ 13 25 1 0
+ 13 26 1 0
+ 17 27 1 0
+ 17 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-22-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ -1.3848 0.0001 -0.0012 C 0 0 0
+ -2.7848 0.0001 -0.0008 N 0 0 0
+ -0.6906 1.2024 0.0001 C 0 0 0
+ -0.6904 -1.2027 0.0030 C 0 0 0
+ -3.5173 -1.2687 -0.0021 C 0 0 0
+ -3.5173 1.2688 0.0009 C 0 0 0
+ 0.6906 1.2024 0.0002 C 0 0 0
+ 0.6903 -1.2027 0.0032 C 0 0 0
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+ 12 27 1 0
+ 12 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+67-99-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 38 1 V2000
+ 0.0948 1.2544 0.0076 C 0 0 1
+ 0.4517 -0.1383 -0.3575 N 0 0 0
+ 1.3388 2.1075 -0.2009 C 0 0 0
+ -1.0603 1.6419 -0.8859 C 0 0 0
+ -0.4528 1.2771 1.7338 S 0 0 0
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+ -0.5262 -1.0759 -0.4100 C 0 0 0
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+ -2.0060 -0.0589 1.6214 S 0 0 0
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+ -1.9172 -0.5074 -0.1370 C 0 0 2
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+ -2.9972 -1.5286 -0.4997 C 0 0 0
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+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+102873-32-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 0.4757 -0.3785 0.4851 C 0 0 0
+ -0.9778 -0.2922 0.7709 C 0 0 0
+ 1.1704 0.7476 0.0476 C 0 0 0
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+ -3.2552 -0.4171 0.0223 C 0 0 0
+ -2.7744 0.0688 2.3216 C 0 0 0
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+ -0.7035 2.1401 0.2117 O 0 5 0
+ -3.6897 -0.1316 1.3044 C 0 0 0
+ -4.2408 -0.6360 -1.0601 N 0 3 0
+ 4.6375 -0.6255 -0.3336 N 0 3 0
+ -5.4331 -0.5644 -0.8218 O 0 0 0
+ -3.8595 -0.8878 -2.1892 O 0 5 0
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+ 11 27 1 0
+ 15 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+505-70-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 3.1038 -0.0085 -0.0013 C 0 0 0
+ 1.7458 0.5486 -0.0003 C 0 0 0
+ 4.1709 0.8161 -0.0005 O 0 0 0
+ 3.2665 -1.2130 0.0022 O 0 0 0
+ 0.6765 -0.2776 -0.0011 C 0 0 0
+ -0.6765 0.2775 -0.0001 C 0 0 0
+ -1.7457 -0.5486 -0.0009 C 0 0 0
+ -3.1038 0.0085 0.0001 C 0 0 0
+ -4.1709 -0.8161 -0.0007 O 0 0 0
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+ -0.8121 1.2818 0.0000 H 0 0 0
+ -1.6100 -1.5528 0.0000 H 0 0 0
+ -4.9728 -1.4357 0.0000 H 0 0 0
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+ 3 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+126-72-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 34 1 V2000
+ -0.4504 -0.9129 -0.8187 P 0 0 0
+ -1.8028 -0.9579 0.0538 O 0 0 0
+ -0.0948 0.6154 -1.1790 O 0 0 0
+ 0.7565 -1.5594 0.0283 O 0 0 0
+ -0.6437 -1.6822 -2.0682 O 0 0 0
+ -2.8723 -0.5991 -0.8234 C 0 0 0
+ 0.0667 1.3055 0.0619 C 0 0 0
+ 1.8543 -1.7187 -0.8724 C 0 0 0
+ -4.1937 -0.6225 -0.0525 C 0 0 0
+ 0.4080 2.7718 -0.2107 C 0 0 0
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+ -5.3389 -0.2383 -0.9916 C 0 0 0
+ -4.5064 -2.4290 0.6573 Br 0 0 0
+ 0.5809 3.5106 1.1179 C 0 0 0
+ 2.0796 2.8751 -1.2403 Br 0 0 0
+ 4.2165 -2.5026 -1.0910 C 0 0 0
+ 3.5711 -1.1464 1.3494 Br 0 0 0
+ -7.0368 -0.2683 -0.0011 Br 0 0 0
+ 1.0194 5.3948 0.7677 Br 0 0 0
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+ -2.2015 0.1452 0.0000 H 0 0 0
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+ -4.0410 0.3678 0.0000 H 0 0 0
+ -0.5677 2.9995 0.0000 H 0 0 0
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+ -4.6681 0.5060 0.0000 H 0 0 0
+ -5.7543 0.6735 0.0000 H 0 0 0
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+ 16 34 1 0
+ 16 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+621-31-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.4385 -0.0881 -0.0032 C 0 0 0
+ -0.6605 -0.9365 -0.0021 C 0 0 0
+ 0.2508 1.2885 -0.0016 C 0 0 0
+ 1.7308 -0.6177 0.0001 N 0 0 0
+ -1.9411 -0.4072 0.0005 C 0 0 0
+ -1.0277 1.8121 0.0010 C 0 0 0
+ 2.8897 0.2785 -0.0010 C 0 0 0
+ -2.1225 0.9691 0.0020 C 0 0 0
+ -3.0189 -1.2349 0.0010 O 0 0 0
+ 4.1756 -0.5506 0.0031 C 0 0 0
+ -0.5227 -1.9686 0.0000 H 0 0 0
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+ 1.8706 -1.6495 0.0000 H 0 0 0
+ -1.1665 2.8440 0.0000 H 0 0 0
+ 3.5492 1.0842 0.0000 H 0 0 0
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+ -3.0848 1.3667 0.0000 H 0 0 0
+ -3.8447 -1.8691 0.0000 H 0 0 0
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+ 9 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+26946-33-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 34 1 V2000
+ -1.1742 0.3886 -0.5835 C 0 0 0
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+ 21 32 1 0
+ 21 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+611-34-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ -0.4231 0.8824 -0.0025 C 0 0 0
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+ 11 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+16650-32-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ 0.6793 -0.3927 0.0020 C 0 0 0
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+ 12 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1214-32-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.0966 -0.5340 -0.0009 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78111-17-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+125131 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+107673-63-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+50935-04-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 64 68 1 V2000
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+ 37 64 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+129401-88-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ -0.8393 -0.0694 0.7787 N 0 0 0
+ -2.1360 -0.0470 0.2602 C 0 0 0
+ -0.2111 1.2009 0.3983 C 0 0 0
+ -0.1231 -1.1407 0.0771 C 0 0 0
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+ -3.8647 1.0777 -0.9636 C 0 0 0
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+ 12 29 1 0
+ 14 30 1 0
+ 16 31 1 0
+ 16 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+123-11-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.3214 -0.2698 0.0024 C 0 0 0
+ -0.6058 -1.4735 0.0011 C 0 0 0
+ -0.6319 0.9491 0.0024 C 0 0 0
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+ 3 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 10 16 1 0
+ 10 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+103-17-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 1.9701 -0.4412 0.0027 C 0 0 0
+ 0.4706 -0.5914 0.0037 C 0 0 0
+ 2.6576 -0.3662 1.1994 C 0 0 0
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+ -4.3207 1.2015 -0.0051 C 0 0 0
+ -3.6923 -1.1134 0.0007 C 0 0 0
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+ 13 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+319-84-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.2492 -0.4636 -0.6086 C 0 0 0
+ -1.2492 0.4636 0.6086 C 0 0 0
+ 0.0000 -1.3464 -0.5772 C 0 0 0
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+ -0.2304 0.0639 0.0000 H 0 0 0
+ -0.2304 -0.0639 0.0000 H 0 0 0
+ -1.0188 -1.8739 0.0000 H 0 0 0
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+ 7 9 1 0
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+ 7 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5234-68-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 1.4308 -0.0250 0.1318 C 0 0 0
+ -0.0104 0.0177 0.3892 C 0 0 0
+ 2.0613 1.0949 -0.2044 C 0 0 0
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+ 3.8602 -1.0669 -0.4864 C 0 0 0
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+ 16 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2597-03-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 36 1 V2000
+ -0.8788 -0.0339 0.2230 C 0 0 0
+ -2.3292 -0.4403 0.1759 C 0 0 0
+ 0.1015 -1.1725 -0.7934 S 0 0 0
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+ -0.2268 2.3343 0.4727 O 0 0 0
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+ 19 35 1 0
+ 19 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+333-41-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 40 1 V2000
+ 0.4739 -1.1052 0.6455 O 0 0 0
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+ -4.2841 -1.1838 0.4083 C 0 0 0
+ -1.8987 2.8433 -1.0093 C 0 0 0
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+ 19 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+59804-37-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ -2.1884 1.0437 0.0857 C 0 0 0
+ -2.8918 -0.1590 0.2123 C 0 0 0
+ -0.7542 1.1603 -0.0771 C 0 0 0
+ -3.4520 2.2763 0.1670 S 0 0 0
+ -1.9854 -1.6894 0.1824 S 0 0 0
+ -4.2603 -0.0458 0.3542 C 0 0 0
+ -0.0380 0.0372 -0.4486 C 0 0 0
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+ -4.8338 -0.8798 0.0000 H 0 0 0
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+ 21 32 1 0
+ 22 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+56438-59-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 3.7632 0.2874 -0.1550 C 0 0 0
+ 2.2912 0.1814 0.2485 C 0 0 0
+ 4.6470 0.0095 1.0626 C 0 0 0
+ 4.4058 -0.9720 0.0524 O 0 0 0
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+ -0.0425 0.3548 -0.5716 C 0 0 0
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+ -0.6990 -0.8585 -0.6679 C 0 0 0
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+ 5 20 1 0
+ 7 21 1 0
+ 8 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 13 25 1 0
+ 13 26 1 0
+ 13 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+298-02-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 29 1 V2000
+ 1.2318 0.1645 -0.0608 P 0 0 0
+ -0.5089 0.0124 1.1397 S 0 0 0
+ 2.5193 0.3682 0.8841 O 0 0 0
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+ 12 26 1 0
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+ 13 28 1 0
+ 13 29 1 0
+ 13 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+96014-36-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.0772 0.4201 -0.0029 C 0 0 0
+ -1.2783 -0.1605 -0.0019 C 0 0 0
+ -0.0861 1.8129 0.0003 C 0 0 0
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+ 14 25 1 0
+ 17 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112-34-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ 0.0638 -1.5107 -0.5039 C 0 0 0
+ -1.3336 -1.5422 0.1185 C 0 0 0
+ 0.8811 -0.5790 0.2074 O 0 0 0
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+ 11 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1319-77-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 48 1 V2000
+ -13.5263 0.6485 0.0528 C 0 0 0
+ -14.3872 -0.3578 0.4452 C 0 0 0
+ -12.2732 0.3306 -0.4511 C 0 0 0
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+ 14.0573 0.8661 -0.3163 C 0 0 0
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+ -13.8276 1.5979 0.0000 H 0 0 0
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+ 24 48 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+129117-54-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ 0.8091 -0.1964 -0.0022 C 0 0 0
+ -0.6545 -0.0158 -0.0007 C 0 0 0
+ 1.3698 1.0889 -0.0007 C 0 0 0
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+ -3.2504 0.9562 0.0012 C 0 0 0
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+ 18 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+21711-71-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ 0.4249 -0.6017 -0.0707 C 0 0 0
+ -1.0308 -0.3444 -0.0493 C 0 0 0
+ 1.3799 0.5009 0.0679 C 0 0 0
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+ 0.9527 1.7549 0.2148 N 0 0 0
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+ -3.1909 -0.6930 0.9419 C 0 0 0
+ -2.9673 0.7328 -0.9766 C 0 0 0
+ 3.1812 -1.0777 -0.1089 C 0 0 0
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+ -3.7577 0.1376 -0.0093 C 0 0 0
+ 0.2584 -2.6968 0.0000 H 0 0 0
+ -1.5989 -1.9446 0.0000 H 0 0 0
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+ -3.7534 -1.5609 0.0000 H 0 0 0
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+ 9 19 1 0
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+ 12 22 1 0
+ 14 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91-63-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.2178 0.5966 -0.0027 C 0 0 0
+ -0.4798 -0.7961 -0.0004 C 0 0 0
+ 1.0445 1.0359 -0.0022 N 0 0 0
+ -1.2990 1.4954 0.0005 C 0 0 0
+ 0.6037 -1.6942 0.0018 C 0 0 0
+ -1.8080 -1.2523 -0.0009 C 0 0 0
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+ -2.5734 1.0185 0.0056 C 0 0 0
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+ -1.1246 2.5257 0.0000 H 0 0 0
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+ -2.0116 -2.2772 0.0000 H 0 0 0
+ -3.3736 1.6904 0.0000 H 0 0 0
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+ 10 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+113163-22-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ -0.0773 -0.1369 -0.2884 C 0 0 0
+ -0.8596 -1.3585 -0.6731 C 0 0 2
+ 1.3233 -0.2275 -0.1609 C 0 0 0
+ -0.6930 1.0548 -0.0665 C 0 0 0
+ -2.3316 -1.3487 -0.3090 C 0 0 1
+ -1.3664 -2.0759 0.4539 O 0 0 0
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+ 1.9565 -1.3859 -0.3728 N 0 0 0
+ -2.1918 1.1546 -0.1934 C 0 0 2
+ 0.0402 2.1902 0.2813 C 0 0 0
+ -2.8344 -0.1006 0.3967 C 0 0 2
+ 1.3931 2.1396 0.4139 C 0 0 0
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+ -2.5462 1.2729 -1.5727 O 0 0 0
+ -2.5303 -0.1862 1.7904 O 0 0 0
+ 4.0463 -0.3851 0.0897 C 0 0 0
+ -0.0193 -1.9239 0.0000 H 0 0 0
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+ 16 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96-18-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.0000 0.3952 -0.1173 C 0 0 0
+ -1.2492 1.0062 0.5207 C 0 0 0
+ 1.2492 1.0062 0.5207 C 0 0 0
+ 0.0000 -1.3880 0.1491 Cl 0 0 0
+ -2.7214 0.2862 -0.2311 Cl 0 0 0
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+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105-13-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -1.3122 -0.2042 -0.2594 C 0 0 0
+ -0.6644 -1.4052 -0.0347 C 0 0 0
+ -0.5880 0.9709 -0.3348 C 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
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+ 5 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 10 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97055-38-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.1427 -0.3000 -0.0822 C 0 0 0
+ -1.4483 -1.0229 0.1532 C 0 0 0
+ -0.3863 0.9999 0.0694 C 0 0 0
+ 1.1841 -0.9309 -0.4182 C 0 0 0
+ -2.4313 0.0086 0.4487 O 0 0 0
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+ -1.8017 1.1973 0.3982 C 0 0 0
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+ -3.0645 -2.3773 -0.7512 C 0 0 0
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+ -0.6977 -1.7706 0.0000 H 0 0 0
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+ 5 7 1 0
+ 2 13 1 0
+ 4 14 1 0
+ 11 15 1 0
+ 11 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1711-06-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.0035 0.4510 0.0038 C 0 0 0
+ 0.6912 -0.7658 0.0038 C 0 0 0
+ 0.7205 1.6512 0.0004 C 0 0 0
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+ 6 9 1 0
+ 2 11 1 0
+ 3 12 1 0
+ 6 13 1 0
+ 9 14 1 0
+ 10 15 1 0
+ 10 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106636-46-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -0.3419 0.2645 0.0396 C 0 0 0
+ -1.2462 -0.8785 -0.1183 C 0 0 0
+ 1.1353 0.2291 0.0339 C 0 0 0
+ -1.1075 1.3361 0.1826 N 0 0 0
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+ -4.0010 1.6017 0.2096 S 0 0 0
+ -4.8566 0.0490 0.0092 C 0 0 0
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+ -6.3388 -0.2205 -0.0291 C 0 0 0
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+ 5.9733 -0.7836 0.5711 O 0 0 0
+ 6.0119 1.0079 -0.5422 O 0 5 0
+ 1.4127 2.1390 0.0000 H 0 0 0
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+ 10 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 17 26 1 0
+ 17 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+120-71-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.8661 0.0864 0.0018 C 0 0 0
+ -0.0956 -1.0748 0.0006 C 0 0 0
+ -0.2463 1.3245 0.0018 C 0 0 0
+ -2.2237 0.0036 -0.0027 O 0 0 0
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+ 6 14 1 0
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+ 8 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7570-37-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 1.4511 0.4670 -0.0019 C 0 0 0
+ -0.0137 0.6261 -0.0018 C 0 0 0
+ 2.2789 1.5936 -0.0019 C 0 0 0
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+ 17 31 1 0
+ 17 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+22788-18-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 30 1 V2000
+ 1.4736 -0.3353 -0.3348 N 0 0 0
+ 0.1235 0.5686 0.1040 P 0 0 0
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+ 13 30 1 0
+ 15 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+551-06-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -1.0276 0.3041 -0.0020 C 0 0 0
+ -1.9713 -0.7494 -0.0012 C 0 0 0
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+ 9 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+480-22-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -1.2079 0.1176 -0.0025 C 0 0 0
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+ 16 26 1 0
+ 17 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+21739-91-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ -0.9919 -0.2834 0.0059 C 0 0 0
+ -2.1011 0.6717 0.0906 C 0 0 0
+ -0.0347 -0.3428 1.0288 C 0 0 0
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+ -1.7501 -1.6059 0.0000 H 0 0 0
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+ 14 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5862-77-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -0.5295 -0.1048 0.0025 C 0 0 0
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+ 11 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1591-56-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 40 1 V2000
+ -4.0285 0.3049 -0.3967 C 0 0 0
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+ 16 32 1 0
+ 17 33 1 0
+ 20 34 1 0
+ 20 35 1 0
+ 20 36 1 0
+ 21 37 1 0
+ 21 38 1 0
+ 21 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98911-08-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ 1.7636 1.2029 0.4433 C 0 0 0
+ 0.7918 2.1523 0.4838 O 0 0 0
+ 2.0652 0.5672 -0.7535 C 0 0 0
+ 2.4596 0.8717 1.5968 C 0 0 0
+ -0.3988 1.4961 0.4844 C 0 0 0
+ 3.0544 -0.3978 -0.7920 C 0 0 0
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+ 19 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108354-48-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 0.2779 -0.6285 -0.0017 C 0 0 0
+ -1.1805 -0.5448 -0.0008 C 0 0 0
+ 1.0186 0.5563 -0.0012 C 0 0 0
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+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+145-39-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 37 1 V2000
+ 0.0000 -0.4193 0.0085 C 0 0 0
+ -1.1971 0.2723 -0.0077 C 0 0 0
+ 1.1972 0.2711 -0.0086 C 0 0 0
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+ 19 36 1 0
+ 19 37 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+464-10-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 6 1 V2000
+ 0.0000 0.0000 -0.2358 C 0 0 0
+ 0.0000 0.0000 -1.7008 N 0 3 0
+ -0.9268 1.6052 0.4196 Br 0 0 0
+ -0.9268 -1.6052 0.4196 Br 0 0 0
+ 1.8536 0.0000 0.4195 Br 0 0 0
+ -1.0549 0.0000 -2.3097 O 0 0 0
+ 1.0548 0.0000 -2.3098 O 0 5 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 2 0
+ 2 7 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+33372-39-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 43 1 V2000
+ 1.9197 0.4041 -0.0019 C 0 0 0
+ 2.3037 -0.9593 0.0703 C 0 0 0
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+ 16 37 1 0
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+ 18 39 1 0
+ 20 40 1 0
+ 22 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109883-99-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ -0.4024 1.0135 0.0000 C 0 0 1
+ -1.7364 0.2348 0.0000 C 0 0 2
+ 0.9316 0.2348 0.0000 C 0 0 1
+ -0.4024 -0.5291 0.0000 C 0 0 0
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+ 20 37 1 0
+ 20 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+123-66-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ 0.2247 -0.6659 0.0000 C 0 0 0
+ -1.0506 0.1369 0.0000 C 0 0 0
+ 1.4248 0.2832 0.0000 C 0 0 0
+ -2.2379 -0.4893 0.0000 O 0 0 0
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+ 8 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 10 25 1 0
+ 10 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16582-03-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 1.2951 0.4222 0.0033 C 0 0 0
+ 0.9270 -0.9981 -0.0003 C 0 0 0
+ 2.6710 0.7679 0.0025 C 0 0 0
+ 0.3534 1.3572 0.0017 N 0 0 0
+ -0.3535 -1.3571 -0.0002 N 0 0 0
+ 1.9539 -1.9648 -0.0044 C 0 0 0
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+ -0.9268 0.9983 -0.0032 C 0 0 0
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+ -1.9540 1.9649 -0.0054 C 0 0 0
+ -2.6710 -0.7680 0.0041 C 0 0 0
+ -3.2535 1.5682 -0.0109 C 0 0 0
+ -3.6109 0.2219 0.0081 C 0 0 0
+ -3.0592 -2.1049 0.0012 N 0 0 0
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+ 16 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+134109-03-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ -0.1413 -0.4300 -0.1354 C 0 0 0
+ -1.6005 -0.4959 -0.2053 C 0 0 0
+ 0.4846 0.8919 -0.0188 C 0 0 0
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+ -2.3000 -1.7859 -0.3237 C 0 0 0
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+ -0.3448 2.0320 0.0221 C 0 0 0
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+ -3.8366 0.6062 -0.2321 C 0 0 2
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+ -4.3316 -0.6497 0.4817 C 0 0 1
+ -4.2450 0.5684 -1.6009 O 0 0 0
+ 4.0669 -0.0726 0.0745 C 0 0 0
+ 4.2015 -2.4690 -0.0676 C 0 0 0
+ -4.1374 -0.5051 1.8900 O 0 0 0
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+ -3.9100 1.6488 0.0000 H 0 0 0
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+ 19 32 1 0
+ 20 33 1 0
+ 21 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+60768-66-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ -0.8091 0.6649 -0.0025 C 0 0 0
+ -1.2097 -0.6920 -0.0011 C 0 0 0
+ 0.5809 0.9196 -0.0019 C 0 0 0
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+ -3.1457 1.1220 0.0057 N 0 0 0
+ 1.0452 -1.4347 0.0026 C 0 0 0
+ 2.9186 0.1838 0.0000 N 0 3 0
+ 3.7256 -0.7284 0.0016 O 0 0 0
+ 3.3051 1.3389 -0.0016 O 0 5 0
+ 0.9279 1.9022 0.0000 H 0 0 0
+ -1.7652 2.6110 0.0000 H 0 0 0
+ -0.6187 -2.7127 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 10 11 2 0
+ 10 12 1 0
+ 6 8 1 0
+ 7 9 2 0
+ 3 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57404-88-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ -0.8107 -0.2008 0.0504 C 0 0 0
+ -2.1967 0.0319 -0.0029 C 0 0 0
+ 0.0767 0.8913 0.1642 C 0 0 0
+ -0.3191 -1.5248 -0.0164 C 0 0 0
+ -2.6874 1.3554 0.0557 C 0 0 0
+ -3.0865 -1.0601 -0.1150 C 0 0 0
+ 1.4596 0.6340 0.2182 C 0 0 0
+ -0.4398 2.2045 0.2203 C 0 0 0
+ 1.0624 -1.7426 0.0372 C 0 0 0
+ -1.2332 -2.5988 -0.1348 C 0 0 0
+ -1.7737 2.4306 0.1673 C 0 0 0
+ -4.0684 1.5656 0.0018 C 0 0 0
+ -2.5672 -2.3760 -0.1742 C 0 0 0
+ -4.4599 -0.8079 -0.1654 C 0 0 0
+ 1.9315 -0.6810 0.1555 C 0 0 0
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+ -4.9290 0.4906 -0.1066 C 0 0 0
+ 3.4178 -0.9285 0.2150 C 0 0 1
+ 3.6969 1.5394 0.0111 C 0 0 0
+ 4.1606 0.2014 -0.4945 C 0 0 2
+ 3.8362 -0.9901 1.5800 O 0 0 0
+ 3.9254 0.1163 -1.9015 O 0 0 0
+ 0.2230 3.0208 0.0000 H 0 0 0
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+ -0.8726 -3.5865 0.0000 H 0 0 0
+ -2.1335 3.4186 0.0000 H 0 0 0
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+ -3.2285 -3.1935 0.0000 H 0 0 0
+ -5.1396 -1.6102 0.0000 H 0 0 0
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+ 14 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96-54-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.6950 0.0000 0.0018 N 0 0 0
+ 0.0994 -1.1081 0.0008 C 0 0 0
+ 0.0994 1.1081 0.0008 C 0 0 0
+ -2.1600 0.0000 -0.0018 C 0 0 0
+ 1.3860 -0.7045 -0.0009 C 0 0 0
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+ -0.2246 -2.0780 0.0000 H 0 0 0
+ -0.2246 2.0780 0.0000 H 0 0 0
+ -2.1600 1.0226 0.0000 H 0 0 0
+ -3.1826 0.0000 0.0000 H 0 0 0
+ -2.1600 -1.0226 0.0000 H 0 0 0
+ 2.2102 -1.3098 0.0000 H 0 0 0
+ 2.2102 1.3098 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 2 0
+ 5 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+159092-69-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.4920 0.1201 0.0009 C 0 0 0
+ -0.9379 0.4428 0.0008 C 0 0 0
+ 1.4270 1.1801 0.0001 C 0 0 0
+ 0.9435 -1.2006 -0.0040 C 0 0 0
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+ -1.9130 -0.5563 0.0011 C 0 0 0
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+ -0.3419 2.8163 -0.0012 C 0 0 0
+ -2.6920 2.1213 -0.0001 C 0 0 0
+ -3.2347 -0.2121 0.0005 C 0 0 0
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+ -3.6214 1.1229 0.0006 C 0 0 0
+ -4.2670 -1.2730 0.0003 N 0 3 0
+ 4.6552 -0.7269 0.0010 N 0 3 0
+ -5.4477 -0.9738 -0.0002 O 0 0 0
+ -3.9358 -2.4451 0.0007 O 0 5 0
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+ 0.2584 -1.9892 0.0000 H 0 0 0
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+ 8 24 1 0
+ 9 25 1 0
+ 10 26 1 0
+ 11 27 1 0
+ 14 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+70021-99-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ 0.5775 -0.6557 -0.0039 C 0 0 0
+ -0.8196 -0.8198 -0.0113 C 0 0 0
+ 1.1275 0.6485 0.0254 C 0 0 0
+ 1.4170 -1.7932 -0.0317 C 0 0 0
+ -1.6642 0.3121 0.0099 C 0 0 0
+ -1.3763 -2.1206 -0.0407 C 0 0 0
+ 2.5945 0.8103 0.0330 C 0 0 0
+ 0.2837 1.7540 0.0471 C 0 0 0
+ 2.8695 -1.6217 -0.0234 C 0 0 0
+ 0.8484 -3.0715 -0.0663 C 0 0 0
+ -3.0630 0.1357 0.0018 C 0 0 0
+ -1.0943 1.5960 0.0385 C 0 0 0
+ -0.5331 -3.2339 -0.0616 C 0 0 0
+ -2.8325 -2.2615 -0.0478 C 0 0 0
+ 3.4285 -0.3357 0.0110 C 0 0 0
+ 3.1644 2.0751 0.0611 C 0 0 0
+ -3.6212 -1.1325 -0.0273 C 0 0 0
+ -3.9488 1.3228 0.0242 N 0 3 0
+ 4.8285 -0.1703 0.0181 C 0 0 0
+ 4.5475 2.2142 0.0675 C 0 0 0
+ -4.8915 1.3648 0.7942 O 0 0 0
+ -3.6994 2.4088 -0.8497 O 0 5 0
+ 5.3686 1.0998 0.0462 C 0 0 0
+ 0.6955 2.7217 0.0000 H 0 0 0
+ 3.4968 -2.4658 0.0000 H 0 0 0
+ 1.4719 -3.9184 0.0000 H 0 0 0
+ -1.7169 2.4435 0.0000 H 0 0 0
+ -0.9453 -4.2014 0.0000 H 0 0 0
+ -3.2731 -3.2164 0.0000 H 0 0 0
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+ -4.6679 -1.2350 0.0000 H 0 0 0
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+ 12 27 1 0
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+ 14 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 23 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+532-28-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.1492 -0.0908 0.3108 C 0 0 0
+ -1.3047 -0.2482 0.6745 C 0 0 0
+ 0.9153 0.8800 0.9290 C 0 0 0
+ 0.7183 -0.9207 -0.6367 C 0 0 0
+ -2.1245 0.6063 -0.2000 C 0 0 0
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+ 2.0522 -0.7763 -0.9704 C 0 0 0
+ -2.7571 1.2657 -0.8749 N 0 0 0
+ 2.8166 0.1980 -0.3565 C 0 0 0
+ -0.9872 0.6239 0.0000 H 0 0 0
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+ 0.3306 -1.7640 0.0000 H 0 0 0
+ -1.9465 -2.5060 0.0000 H 0 0 0
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+ 7 10 1 0
+ 8 10 2 0
+ 2 11 1 0
+ 3 12 1 0
+ 4 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+14191-22-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -0.4944 -0.5870 -0.0007 C 0 0 0
+ -1.9655 -0.4874 -0.0006 C 0 0 0
+ -0.0066 0.7281 0.0003 C 0 0 0
+ 0.3939 -1.6600 0.0034 C 0 0 0
+ -2.2716 0.8814 0.0005 C 0 0 0
+ -2.9902 -1.4310 -0.0014 C 0 0 0
+ -1.0857 1.5938 0.0010 N 0 0 0
+ 1.3681 0.9453 0.0004 C 0 0 0
+ 1.7518 -1.4249 0.0019 C 0 0 0
+ -3.6045 1.2818 0.0004 C 0 0 0
+ -4.3040 -1.0150 -0.0010 C 0 0 0
+ 2.2356 -0.1255 -0.0004 C 0 0 0
+ -4.6084 0.3378 -0.0007 C 0 0 0
+ 3.6964 0.1136 -0.0008 N 0 3 0
+ 4.4678 -0.8290 -0.0015 O 0 0 0
+ 4.1271 1.2529 -0.0003 O 0 5 0
+ 0.0335 -2.6355 0.0000 H 0 0 0
+ -2.7645 -2.4461 0.0000 H 0 0 0
+ -1.0155 2.6314 0.0000 H 0 0 0
+ 1.7409 1.9161 0.0000 H 0 0 0
+ 2.4161 -2.2250 0.0000 H 0 0 0
+ -3.8430 2.2940 0.0000 H 0 0 0
+ -5.0700 -1.7183 0.0000 H 0 0 0
+ -5.6027 0.6425 0.0000 H 0 0 0
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+ 7 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+122547-49-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -1.6313 1.0882 0.5912 N 0 0 0
+ -2.4057 -0.0480 1.1234 C 0 0 1
+ -0.3858 0.7456 0.0710 C 0 0 0
+ -2.6454 1.3706 -0.2581 C 0 0 0
+ -3.4722 0.1520 0.0524 C 0 0 2
+ -1.3185 -1.4560 0.6912 S 0 0 0
+ 0.0006 -0.5703 -0.0007 C 0 0 0
+ 0.4742 1.7444 -0.3792 C 0 0 0
+ -2.8280 2.2985 -1.0178 O 0 0 0
+ -4.8678 0.4579 0.5997 C 0 0 1
+ 1.2874 -1.1221 -0.5582 C 0 0 1
+ 1.7234 1.4316 -0.7678 O 0 0 0
+ 0.0554 3.0220 -0.4254 O 0 0 0
+ -5.8442 0.6368 -0.5645 C 0 0 0
+ -5.3036 -0.6244 1.4249 O 0 0 0
+ 2.0387 -1.8894 0.5470 C 0 0 0
+ 0.9920 -2.0615 -1.6053 O 0 0 0
+ 2.1748 -3.3260 -0.0138 C 0 0 0
+ 1.9940 -3.0986 -1.5363 C 0 0 0
+ 12.9224 1.1477 0.7566 Na 0 3 0
+ -2.9218 -0.8911 0.0000 H 0 0 0
+ -3.6691 -0.8167 0.0000 H 0 0 0
+ -4.6729 1.4270 0.0000 H 0 0 0
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+ -5.6660 1.6091 0.0000 H 0 0 0
+ -6.8165 0.8150 0.0000 H 0 0 0
+ -6.0224 -0.3355 0.0000 H 0 0 0
+ -5.6728 -1.5414 0.0000 H 0 0 0
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+ 3.1358 -3.5578 0.0000 H 0 0 0
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+ 2.2967 -2.1575 0.0000 H 0 0 0
+ -0.2525 3.9613 0.0000 H 0 0 0
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+ 16 30 1 0
+ 18 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 19 34 1 0
+ 13 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99-30-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -1.3724 -0.0001 0.0038 C 0 0 0
+ -0.6829 -1.1984 0.0031 C 0 0 0
+ -0.6826 1.1986 0.0027 C 0 0 0
+ -2.8527 -0.0001 -0.0003 N 0 3 0
+ 0.6996 -1.2024 0.0012 C 0 0 0
+ 0.6994 1.2025 0.0009 C 0 0 0
+ -3.4617 1.0547 0.0004 O 0 0 0
+ -3.4617 -1.0549 -0.0044 O 0 5 0
+ 1.3960 -0.0001 0.0001 C 0 0 0
+ 1.5644 -2.7076 -0.0004 Cl 0 0 0
+ 1.5642 2.7078 -0.0011 Cl 0 0 0
+ 2.7942 -0.0001 -0.0014 N 0 0 0
+ -1.2047 -2.0976 0.0000 H 0 0 0
+ -1.2043 2.0979 0.0000 H 0 0 0
+ 3.3140 -0.9005 0.0000 H 0 0 0
+ 3.3140 0.9003 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
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+ 3 6 2 0
+ 4 7 2 0
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+ 5 10 1 0
+ 6 11 1 0
+ 9 12 1 0
+ 6 9 1 0
+ 2 13 1 0
+ 3 14 1 0
+ 12 15 1 0
+ 12 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+80-46-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ 1.7051 -0.2827 0.0000 C 0 0 0
+ 0.2051 -0.1374 -0.0008 C 0 0 0
+ 2.3517 1.1040 -0.0026 C 0 0 0
+ 2.1428 -1.0472 1.2509 C 0 0 0
+ 2.1436 -1.0522 -1.2476 C 0 0 0
+ -0.5972 -1.2633 0.0012 C 0 0 0
+ -0.3665 1.1218 0.0022 C 0 0 0
+ 3.8746 0.9565 -0.0018 C 0 0 0
+ -1.9727 -1.1328 0.0009 C 0 0 0
+ -1.7410 1.2576 0.0019 C 0 0 0
+ -2.5484 0.1292 -0.0014 C 0 0 0
+ -3.9011 0.2601 -0.0021 O 0 0 0
+ 2.5677 2.1183 0.0000 H 0 0 0
+ 1.3683 1.4332 0.0000 H 0 0 0
+ 1.2428 -1.5625 0.0000 H 0 0 0
+ 2.6581 -1.9472 0.0000 H 0 0 0
+ 3.0428 -0.5319 0.0000 H 0 0 0
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+ 2.6570 -1.9532 0.0000 H 0 0 0
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+ -0.1663 -2.2065 0.0000 H 0 0 0
+ 0.2374 1.9649 0.0000 H 0 0 0
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+ 3.9746 1.9887 0.0000 H 0 0 0
+ -2.5741 -1.9776 0.0000 H 0 0 0
+ -2.1692 2.2021 0.0000 H 0 0 0
+ -4.9333 0.3600 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
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+ 8 23 1 0
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+ 8 25 1 0
+ 9 26 1 0
+ 10 27 1 0
+ 12 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50-70-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ 0.6097 -0.2950 -0.4122 C 0 0 1
+ -0.5612 0.3448 0.3364 C 0 0 1
+ 1.9278 0.2519 0.1396 C 0 0 1
+ 0.5708 -1.7125 -0.2350 O 0 0 0
+ -1.8714 -0.0035 -0.3728 C 0 0 2
+ -0.5982 -0.1513 1.6760 O 0 0 0
+ 3.0987 -0.3880 -0.6090 C 0 0 0
+ 1.9667 1.6693 -0.0376 O 0 0 0
+ -2.9464 1.0146 0.0129 C 0 0 0
+ -2.2919 -1.3118 0.0191 O 0 0 0
+ 4.3297 0.1228 -0.0936 O 0 0 0
+ -4.1701 0.6892 -0.6495 O 0 0 0
+ 0.6640 0.7203 0.0000 H 0 0 0
+ -0.4393 1.3543 0.0000 H 0 0 0
+ 1.8735 -0.7634 0.0000 H 0 0 0
+ 0.5429 -2.7289 0.0000 H 0 0 0
+ -1.1711 -0.7406 0.0000 H 0 0 0
+ -0.6738 -1.1653 0.0000 H 0 0 0
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+ -2.1238 1.6123 0.0000 H 0 0 0
+ -3.3833 1.9327 0.0000 H 0 0 0
+ -2.6030 -2.2798 0.0000 H 0 0 0
+ 5.2688 0.5125 0.0000 H 0 0 0
+ -5.1527 0.4279 0.0000 H 0 0 0
+ 1 2 1 0
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+ 7 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 11 25 1 0
+ 12 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+108-44-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.0239 -1.0109 0.0000 C 0 0 0
+ -1.2300 -0.3378 0.0002 C 0 0 0
+ 1.1677 -0.2974 -0.0002 C 0 0 0
+ -1.2521 1.0446 0.0001 C 0 0 0
+ -2.5235 -1.1112 -0.0001 C 0 0 0
+ 1.1420 1.0917 -0.0002 C 0 0 0
+ 2.3892 -0.9748 0.0002 N 0 0 0
+ -0.0673 1.7582 0.0000 C 0 0 0
+ -0.0081 -2.0503 0.0000 H 0 0 0
+ -2.1612 1.5487 0.0000 H 0 0 0
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+ 7 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2257-09-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 1.6128 -0.2253 0.3871 C 0 0 0
+ 0.2463 -0.6799 0.8310 C 0 0 0
+ 1.9527 1.1126 0.4575 C 0 0 0
+ 2.5284 -1.1472 -0.0852 C 0 0 0
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+ -2.0451 -1.0780 0.0743 N 0 0 0
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+ -3.0242 -0.3079 -0.0292 C 0 0 0
+ -4.2411 0.6493 -0.1578 S 0 0 0
+ -0.1819 -1.5735 0.0000 H 0 0 0
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+ 5 16 1 0
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+ 6 18 1 0
+ 7 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+104-88-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.5227 -0.2737 0.0024 C 0 0 0
+ -0.7055 -1.4090 0.0014 C 0 0 0
+ -0.9410 0.9988 0.0023 C 0 0 0
+ -2.9866 -0.4170 -0.0026 C 0 0 0
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+ -3.6924 0.5691 -0.0017 O 0 0 0
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+ 5 8 2 0
+ 8 9 1 0
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+ 2 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+344-07-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -1.6756 -0.0002 0.0015 C 0 0 0
+ -0.9826 -1.1999 0.0010 C 0 0 0
+ -0.9825 1.2000 0.0012 C 0 0 0
+ -3.0266 -0.0002 -0.0035 F 0 0 0
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+ 2 6 1 0
+ 3 7 2 0
+ 3 8 1 0
+ 5 9 2 0
+ 5 10 1 0
+ 7 11 1 0
+ 9 12 1 0
+ 7 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+27730-03-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -2.6771 -1.2033 -0.2924 C 0 0 0
+ -3.2882 -2.2425 -0.1619 O 0 0 0
+ -1.1978 -1.2299 -0.5785 C 0 0 0
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+ 16 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+127128-50-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 35 1 V2000
+ -1.6892 -0.2624 0.0677 C 0 0 0
+ -2.8631 0.2690 -0.3449 O 0 0 0
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+ 16 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+102-07-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 2.3729 0.5090 -0.0997 C 0 0 0
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+ 16 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+809-73-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 74 75 1 V2000
+ -4.0961 1.1751 0.0042 C 0 0 0
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+ 32 74 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+101901-08-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 45 1 V2000
+ 2.2714 0.1276 -0.4092 C 0 0 0
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+ 22 43 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+132742-01-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ 0.5556 -0.0079 -0.0643 C 0 0 0
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+ -4.3341 -0.6485 0.0660 N 0 3 0
+ 4.4923 -1.6370 -0.2190 C 0 0 0
+ 5.3132 0.5312 0.6132 C 0 0 0
+ -5.2693 -0.4226 -0.6808 O 0 0 0
+ -4.3773 -1.5996 0.8257 O 0 5 0
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+ -0.3339 -3.3159 0.0000 H 0 0 0
+ -2.5240 -2.3580 0.0000 H 0 0 0
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+ -2.3644 3.4921 0.0000 H 0 0 0
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+ -4.2711 2.0085 0.0000 H 0 0 0
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+ 5.6253 1.5319 0.0000 H 0 0 0
+ 6.4859 -1.2856 0.0000 H 0 0 0
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+ 2 5 1 0
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+ 3 8 1 0
+ 4 9 2 0
+ 4 10 1 0
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+ 14 29 1 0
+ 16 30 1 0
+ 16 31 1 0
+ 17 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 20 35 1 0
+ 23 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+120812-50-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 44 1 V2000
+ -0.3162 0.6430 0.0016 C 0 0 0
+ 0.2858 -0.6309 -0.0076 C 0 0 0
+ 0.4949 1.7904 0.0116 C 0 0 0
+ -1.7229 0.7789 0.0068 C 0 0 0
+ 1.7060 -0.7511 -0.0049 C 0 0 0
+ -0.5341 -1.7633 -0.0189 C 0 0 0
+ 1.8971 1.6479 0.0103 C 0 0 0
+ -0.1027 3.0707 0.0222 C 0 0 0
+ -2.5083 -0.3764 0.0010 C 0 0 0
+ -2.2956 2.0740 0.0182 C 0 0 0
+ 2.4840 0.3491 -0.0029 C 0 0 0
+ 2.2709 -2.1489 0.0052 C 0 0 0
+ -1.9084 -1.6212 -0.0201 C 0 0 0
+ 0.0703 -3.1149 -0.0301 N 0 3 0
+ 2.6907 2.7985 0.0214 C 0 0 0
+ -1.5147 3.1785 0.0225 C 0 0 0
+ 0.7244 4.1969 0.0326 C 0 0 0
+ -3.9848 -0.2669 0.0063 N 0 3 0
+ 3.9901 0.2819 -0.0167 C 0 0 0
+ 3.7347 -2.1481 -0.4272 C 0 0 0
+ 0.3285 -3.6578 -1.0894 O 0 0 0
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+ -4.5406 0.5109 -0.7484 O 0 5 0
+ 4.4783 -1.0998 0.4099 C 0 0 0
+ -3.3416 2.1785 0.0000 H 0 0 0
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+ -2.5126 -2.4814 0.0000 H 0 0 0
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+ -1.9621 4.1298 0.0000 H 0 0 0
+ 0.3013 5.1592 0.0000 H 0 0 0
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+ 2 6 1 0
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+ 19 35 1 0
+ 20 36 1 0
+ 20 37 1 0
+ 23 38 1 0
+ 26 39 1 0
+ 26 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+699-18-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 1.2552 0.2681 -0.0013 C 0 0 0
+ -0.1800 0.5896 -0.0001 C 0 0 0
+ 2.2767 1.1693 -0.0003 C 0 0 0
+ 1.7888 -0.9692 0.0024 O 0 0 0
+ -1.0806 -0.3889 -0.0013 C 0 0 0
+ 3.4729 0.4260 -0.0015 C 0 0 0
+ 3.1287 -0.8773 0.0004 C 0 0 0
+ -2.5248 -0.0654 -0.0001 N 0 3 0
+ -2.8885 1.0971 0.0019 O 0 0 0
+ -3.3497 -0.9616 -0.0012 O 0 5 0
+ -0.4818 1.5543 0.0000 H 0 0 0
+ 2.1924 2.1766 0.0000 H 0 0 0
+ -0.7788 -1.3536 0.0000 H 0 0 0
+ 4.4122 0.7993 0.0000 H 0 0 0
+ 3.7725 -1.6565 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
+ 4 7 1 0
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+ 8 9 2 0
+ 8 10 1 0
+ 6 7 2 0
+ 2 11 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+523-47-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 40 1 V2000
+ 1.4215 1.4402 -0.5961 C 0 0 0
+ 0.6351 2.7153 -0.9070 C 0 0 0
+ 2.9210 1.7367 -0.6629 C 0 0 0
+ 1.0610 0.9481 0.8070 C 0 0 0
+ -0.2672 0.1895 0.7559 C 0 0 0
+ 2.1463 -0.0088 1.3066 C 0 0 0
+ -0.1717 -0.8819 -0.3381 C 0 0 0
+ -1.4061 1.1425 0.3875 C 0 0 0
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+ 1.0767 -1.6892 -0.1597 C 0 0 0
+ -1.4123 -1.7719 -0.2403 C 0 0 0
+ -2.6434 0.3507 0.0716 C 0 0 0
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+ -2.6458 -0.9147 -0.2032 C 0 0 0
+ -3.9649 1.0750 0.0747 C 0 0 0
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+ -1.2490 -0.3235 0.0000 H 0 0 0
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+ -0.6686 -2.5929 0.0000 H 0 0 0
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+ -4.9363 1.6074 0.0000 H 0 0 0
+ -4.4973 0.1036 0.0000 H 0 0 0
+ 2 1 1 0
+ 3 1 1 0
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+ 5 4 1 0
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+ 13 35 1 0
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+ 15 37 1 0
+ 15 38 1 0
+ 15 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3958-60-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.6958 0.2482 -1.1705 C 0 0 0
+ -2.0945 0.2609 0.2110 Br 0 0 0
+ 0.6188 0.6577 -0.5581 C 0 0 0
+ 1.4608 -0.2998 -0.0247 C 0 0 0
+ 0.9852 1.9906 -0.5349 C 0 0 0
+ 1.0712 -1.7275 -0.0550 N 0 3 0
+ 2.6670 0.0758 0.5368 C 0 0 0
+ 2.1909 2.3662 0.0268 C 0 0 0
+ 0.9321 -2.3431 0.9867 O 0 0 0
+ 0.8898 -2.2868 -1.1217 O 0 5 0
+ 3.0308 1.4089 0.5651 C 0 0 0
+ -1.0936 -0.6214 0.0000 H 0 0 0
+ -0.0639 -0.4696 0.0000 H 0 0 0
+ 0.2977 2.6553 0.0000 H 0 0 0
+ 3.3551 -0.5883 0.0000 H 0 0 0
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+ 3.9626 1.6240 0.0000 H 0 0 0
+ 2 1 1 0
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+ 5 3 1 0
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+ 8 5 2 0
+ 9 6 2 0
+ 10 6 1 0
+ 11 7 2 0
+ 8 11 1 0
+ 1 12 1 0
+ 1 13 1 0
+ 5 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+18172-67-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.0185 -0.6094 0.8600 C 0 0 1
+ 1.0850 -0.3517 -0.2216 C 0 0 0
+ 0.4165 0.7737 1.4253 C 0 0 0
+ -1.3584 -0.4460 0.2230 C 0 0 0
+ 0.8016 1.1458 -0.0150 C 0 0 2
+ 2.4959 -0.7733 0.1935 C 0 0 0
+ 0.6916 -0.8662 -1.6077 C 0 0 0
+ -1.6945 0.9762 -0.2018 C 0 0 0
+ -2.1842 -1.4490 0.0550 C 0 0 0
+ -0.4246 1.5725 -0.8264 C 0 0 0
+ 0.0803 -1.6475 0.0000 H 0 0 0
+ -0.0064 1.7238 0.0000 H 0 0 0
+ -0.6209 0.7017 0.0000 H 0 0 0
+ 1.5892 1.8248 0.0000 H 0 0 0
+ 2.1982 -1.7697 0.0000 H 0 0 0
+ 3.4923 -1.0710 0.0000 H 0 0 0
+ 2.7936 0.2231 0.0000 H 0 0 0
+ -0.1345 -0.2345 0.0000 H 0 0 0
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+ 1.5177 -1.4979 0.0000 H 0 0 0
+ -2.0706 1.9457 0.0000 H 0 0 0
+ -2.6877 0.6678 0.0000 H 0 0 0
+ -3.2100 -1.2780 0.0000 H 0 0 0
+ -1.8194 -2.4228 0.0000 H 0 0 0
+ 0.1630 2.4305 0.0000 H 0 0 0
+ -1.0982 2.3648 0.0000 H 0 0 0
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+ 8 21 1 0
+ 8 22 1 0
+ 9 23 1 0
+ 9 24 1 0
+ 10 25 1 0
+ 10 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+75-21-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 7 1 V2000
+ 0.7650 -0.4826 0.0000 C 0 0 0
+ -0.7650 -0.4825 0.0000 C 0 0 0
+ 0.0000 0.7244 0.0000 O 0 0 0
+ 0.9656 -1.5354 0.0000 H 0 0 0
+ 1.7617 -0.0885 0.0000 H 0 0 0
+ -1.7616 -0.0883 0.0000 H 0 0 0
+ -0.9657 -1.5353 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 2 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+32341-80-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 53 52 1 V2000
+ -8.0546 -0.2068 0.0505 C 0 0 0
+ -8.9939 0.7681 -0.2577 C 0 0 0
+ -6.8473 0.1547 0.6287 C 0 0 0
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+ -8.7236 2.0963 0.0124 C 0 0 0
+ -10.5068 0.3191 -0.9812 Cl 0 0 0
+ -6.5810 1.4839 0.8971 C 0 0 0
+ -7.1773 -2.2603 0.2139 C 0 0 0
+ -7.5178 2.4542 0.5896 C 0 0 0
+ -7.4089 -3.7262 -0.0478 C 0 0 0
+ -7.1802 4.1231 0.9280 Cl 0 0 0
+ -6.4626 -4.6228 0.2720 O 0 0 0
+ -8.4465 -4.0945 -0.5455 O 0 0 0
+ 10.0300 0.2299 0.1987 N 0 0 0
+ 8.6895 0.7759 -0.0519 C 0 0 0
+ 10.9034 1.3738 0.4932 C 0 0 0
+ 9.9397 -0.5610 1.4333 C 0 0 0
+ 8.0393 0.0191 -1.2118 C 0 0 0
+ 11.9175 1.5460 -0.6395 C 0 0 0
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+ 10.8391 -2.5585 2.6348 C 0 0 0
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+ -6.0967 -0.5290 0.0000 H 0 0 0
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+ -5.6066 1.7694 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 23 47 1 0
+ 23 48 1 0
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+ 25 50 1 0
+ 25 51 1 0
+ 25 52 1 0
+ 26 53 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1088-56-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -1.1228 0.7738 0.0030 C 0 0 0
+ -1.1462 -0.6982 0.0015 C 0 0 0
+ 0.0151 1.4201 0.0030 N 0 0 0
+ -2.4274 1.4723 -0.0019 C 0 0 0
+ 0.0344 -1.3784 0.0003 N 0 0 0
+ -2.3162 -1.3150 0.0011 N 0 0 0
+ 1.1786 0.7563 0.0018 C 0 0 0
+ -3.5400 0.7021 -0.0073 N 0 0 0
+ -2.4967 2.6861 -0.0008 O 0 0 0
+ 1.2091 -0.6566 0.0005 C 0 0 0
+ 0.0551 -2.8432 -0.0006 C 0 0 0
+ -3.4607 -0.6361 0.0018 C 0 0 0
+ 2.3933 1.4704 0.0019 C 0 0 0
+ 2.4345 -1.3182 -0.0008 C 0 0 0
+ -4.5013 -1.2703 0.0013 O 0 0 0
+ 3.5772 0.7977 0.0002 C 0 0 0
+ 3.6051 -0.5933 -0.0016 C 0 0 0
+ 4.8720 1.5687 -0.0002 C 0 0 0
+ 4.9289 -1.3134 -0.0029 C 0 0 0
+ -4.4685 1.1541 0.0000 H 0 0 0
+ -0.9775 -2.8578 0.0000 H 0 0 0
+ 0.0697 -3.8758 0.0000 H 0 0 0
+ 1.0877 -2.8286 0.0000 H 0 0 0
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+ 2.4652 -2.3504 0.0000 H 0 0 0
+ 5.4003 0.6814 0.0000 H 0 0 0
+ 5.7593 2.0970 0.0000 H 0 0 0
+ 4.3437 2.4560 0.0000 H 0 0 0
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+ 5.8360 -1.8068 0.0000 H 0 0 0
+ 5.4223 -0.4063 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 2 0
+ 3 7 1 0
+ 4 8 1 0
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+ 19 29 1 0
+ 19 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+104-03-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -1.0190 0.0039 -0.6947 C 0 0 0
+ -0.3443 -1.1939 -0.5522 C 0 0 0
+ -0.3427 1.2004 -0.5444 C 0 0 0
+ -2.4905 0.0058 -1.0200 C 0 0 0
+ 1.0069 -1.1956 -0.2595 C 0 0 0
+ 1.0080 1.1987 -0.2518 C 0 0 0
+ -3.2876 -0.0014 0.2589 C 0 0 0
+ 1.6830 0.0005 -0.1093 C 0 0 0
+ -4.6292 -0.0011 0.2136 O 0 0 0
+ -2.7192 -0.0073 1.3251 O 0 0 0
+ 3.1297 -0.0013 0.2036 N 0 3 0
+ 3.7255 1.0527 0.3360 O 0 0 0
+ 3.7244 -1.0569 0.3288 O 0 5 0
+ -0.8562 -2.0685 0.0000 H 0 0 0
+ -0.8529 2.0760 0.0000 H 0 0 0
+ -1.9857 0.8845 0.0000 H 0 0 0
+ -3.0021 0.8806 0.0000 H 0 0 0
+ 1.5170 -2.0712 0.0000 H 0 0 0
+ 1.5199 2.0733 0.0000 H 0 0 0
+ -5.6426 -0.0009 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
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+ 3 6 2 0
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+ 6 8 1 0
+ 2 14 1 0
+ 3 15 1 0
+ 4 16 1 0
+ 4 17 1 0
+ 5 18 1 0
+ 6 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+63017-87-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -1.0452 0.4370 -0.0328 C 0 0 0
+ -1.4872 -0.9068 0.0524 C 0 0 0
+ 0.3335 0.7095 -0.0457 C 0 0 0
+ -1.9941 1.4717 -0.0970 C 0 0 0
+ -0.5381 -1.9410 0.1220 C 0 0 0
+ -2.8659 -1.1790 0.0663 C 0 0 0
+ 1.2235 -0.3177 0.0236 C 0 0 0
+ 0.8237 2.1316 -0.1364 C 0 0 0
+ -3.3211 1.1706 -0.0765 C 0 0 0
+ 0.7889 -1.6394 0.1065 C 0 0 0
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+ 3.3501 -0.3455 -0.9530 O 0 0 0
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+ 8 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-47-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.4783 -0.0001 0.0032 C 0 0 0
+ 0.2229 -1.2073 0.0018 C 0 0 0
+ 0.2232 1.2075 0.0018 C 0 0 0
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+ 4 7 3 0
+ 5 8 2 0
+ 6 8 1 0
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+ 5 11 1 0
+ 6 12 1 0
+ 8 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+26541-56-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -1.0427 -0.2753 0.2466 C 0 0 0
+ -2.4328 -0.3723 0.3203 N 0 0 0
+ -0.4363 0.1250 -0.9393 C 0 0 0
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+ 20 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+130933-92-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 38 1 V2000
+ 0.3418 0.2239 -0.0917 C 0 0 0
+ -0.2244 -1.0821 -0.0701 C 0 0 0
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+ 21 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+80-82-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.1656 -0.7097 -0.0027 C 0 0 0
+ -1.1809 0.2281 -0.0117 C 0 0 0
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+ 13 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+21919-05-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 1.3230 -0.7272 -0.0945 C 0 0 0
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+ -3.0585 -1.5176 1.1572 N 0 0 0
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+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3234-02-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.4971 0.4274 -0.1132 C 0 0 0
+ -0.4990 -0.4271 -0.1122 C 0 0 0
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+ 7 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2980-32-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -1.0059 0.8559 0.2100 C 0 0 0
+ -1.0744 -0.5444 0.1339 C 0 0 0
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+ 19 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+71400-33-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.3076 0.4013 -0.0064 C 0 0 0
+ -0.9826 -0.9516 -0.0048 C 0 0 0
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+ -5.3432 1.4391 0.0039 O 0 5 0
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+ 5.0571 -0.2551 0.0037 N 0 3 0
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+ 5.3432 -1.4391 0.0055 O 0 5 0
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+ 13 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121153-49-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ 0.8904 1.0574 0.3453 C 0 0 1
+ 1.8697 -0.1006 0.2667 C 0 0 2
+ 1.4664 0.6339 -0.8915 O 0 0 0
+ -0.5726 0.6702 0.4909 C 0 0 2
+ 1.2656 -1.4691 0.3329 C 0 0 0
+ -0.8959 -0.5632 -0.3471 C 0 0 1
+ -1.3976 1.7596 0.0729 O 0 0 0
+ 0.0131 -1.6940 0.0512 C 0 0 0
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+ 8 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+103-23-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 68 67 1 V2000
+ 6.7476 0.3774 -0.2173 C 0 0 0
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+ 26 68 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+18699-02-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -1.2380 -0.2624 -0.5168 C 0 0 0
+ -0.4759 -1.0572 0.3192 C 0 0 0
+ -0.6965 0.8844 -1.0688 C 0 0 0
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+ 3.4639 -1.1338 -0.4337 O 0 0 0
+ -0.7386 -1.9971 0.0000 H 0 0 0
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+ 9 21 1 0
+ 11 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+123447-62-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 56 1 V2000
+ -2.4034 -0.1851 -0.3230 C 0 0 0
+ -3.3642 -1.1608 -0.0227 N 0 0 0
+ -2.7048 1.1776 -0.2171 C 0 0 0
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+ 30 51 1 0
+ 30 52 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+57781-14-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 64 67 1 V2000
+ 3.2005 0.8801 0.5347 C 0 0 2
+ 1.8033 0.5985 -0.0080 C 0 0 2
+ 3.3091 2.4237 0.6067 C 0 0 0
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+ 31 64 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+115314-17-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ -0.3337 0.8408 -0.3787 C 0 0 0
+ -1.3142 0.2174 0.3707 C 0 0 0
+ 1.1382 1.4161 0.4005 S 0 0 0
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+ 10 21 1 0
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+ 16 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+67-20-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ 2.3830 0.1955 0.0036 N 0 0 0
+ 2.8532 -1.2006 0.0047 C 0 0 0
+ 3.4818 0.9716 -0.0017 C 0 0 0
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+ -1.1516 0.1294 0.0010 C 0 0 0
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+ -4.7461 -0.3866 -0.0021 N 0 3 0
+ -5.6767 0.3992 -0.0034 O 0 0 0
+ -4.9963 -1.7804 -0.0018 O 0 5 0
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+ 2 18 1 0
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+ 8 21 1 0
+ 12 22 1 0
+ 14 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2493-84-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 40 1 V2000
+ 0.3966 1.5307 0.0001 O 0 0 0
+ -0.5613 0.4702 -0.0006 C 0 0 0
+ 1.6235 0.9510 -0.0005 C 0 0 0
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+ 18 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+129-73-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 51 53 1 V2000
+ 0.0108 -0.9058 -1.0630 C 0 0 0
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+ 23 44 1 0
+ 23 45 1 0
+ 24 46 1 0
+ 24 47 1 0
+ 24 48 1 0
+ 25 49 1 0
+ 25 50 1 0
+ 25 51 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+670-54-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.0000 0.6936 0.0026 C 0 0 0
+ 0.0000 -0.6936 0.0009 C 0 0 0
+ 1.2402 1.4096 0.0020 C 0 0 0
+ -1.2401 1.4096 -0.0010 C 0 0 0
+ -1.2402 -1.4096 0.0015 C 0 0 0
+ 1.2401 -1.4096 -0.0015 C 0 0 0
+ 2.2240 1.9776 0.0015 N 0 0 0
+ -2.2239 1.9776 -0.0039 N 0 0 0
+ -2.2240 -1.9776 0.0020 N 0 0 0
+ 2.2239 -1.9776 -0.0034 N 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 3 0
+ 4 8 3 0
+ 5 9 3 0
+ 6 10 3 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+104953-00-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ 2.2932 -0.1231 -0.1661 C 0 0 0
+ 0.7880 -0.0784 -0.1084 C 0 0 0
+ 3.0560 1.1743 0.1090 C 0 0 0
+ 3.0129 0.0983 1.0484 O 0 0 0
+ 2.8899 -1.0993 -1.1818 C 0 0 0
+ 0.0795 -1.2052 0.2703 C 0 0 0
+ 0.1211 1.0905 -0.4288 C 0 0 0
+ -1.2983 -1.1713 0.3253 C 0 0 0
+ -1.2568 1.1385 -0.3781 C 0 0 0
+ -1.9782 0.0037 -0.0024 C 0 0 0
+ -3.4085 0.0462 0.0524 C 0 0 0
+ -4.5432 0.0799 0.0959 N 0 0 0
+ 4.0142 1.4916 0.0000 H 0 0 0
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+ -1.8133 -2.0394 0.0000 H 0 0 0
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+ 3 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+113600-17-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ -2.2774 0.0342 -0.0022 C 0 0 0
+ -1.6203 -1.2007 -0.0035 C 0 0 0
+ -1.3802 1.1074 -0.0003 C 0 0 0
+ -3.6678 0.1788 0.0027 C 0 0 0
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+ -0.0260 0.5172 0.0001 C 0 0 0
+ -1.9253 2.3798 -0.0001 C 0 0 0
+ -4.1818 1.4868 0.0008 C 0 0 0
+ -4.4401 -0.9953 0.0097 C 0 0 0
+ 0.9418 -1.7141 -0.0016 C 0 0 0
+ -3.8042 -2.2062 -0.0030 C 0 0 0
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+ -3.3103 2.5409 -0.0022 C 0 0 0
+ 2.2252 -1.1471 0.0009 C 0 0 0
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+ 3.3740 -1.9585 0.0026 C 0 0 0
+ 3.6646 0.8226 -0.0003 C 0 0 0
+ 4.6077 -1.3831 0.0032 C 0 0 0
+ 4.7538 0.0024 -0.0005 C 0 0 0
+ 3.8249 2.1641 -0.0011 F 0 0 0
+ -1.9752 -3.2850 0.0000 H 0 0 0
+ -1.2984 3.2202 0.0000 H 0 0 0
+ -5.2171 1.6520 0.0000 H 0 0 0
+ -5.4873 -0.9438 0.0000 H 0 0 0
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+ -4.3869 -3.0777 0.0000 H 0 0 0
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+ -3.7012 3.5137 0.0000 H 0 0 0
+ 3.2805 -3.0027 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 10 25 1 0
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+ 12 27 1 0
+ 13 28 1 0
+ 14 29 1 0
+ 17 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+60827-45-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ -0.5508 0.0620 -0.1964 C 0 0 0
+ -1.8477 0.7415 0.2476 C 0 0 0
+ 0.6458 0.8167 0.3863 C 0 0 0
+ -0.5361 -1.2881 0.2716 O 0 0 0
+ -2.9653 0.0366 -0.2967 O 0 0 0
+ 2.1741 0.0159 -0.1369 Cl 0 0 0
+ 0.3811 -0.4454 0.0000 H 0 0 0
+ -1.1990 1.5812 0.0000 H 0 0 0
+ -2.5615 1.5266 0.0000 H 0 0 0
+ 1.2945 1.6563 0.0000 H 0 0 0
+ -0.0680 1.6018 0.0000 H 0 0 0
+ -0.5245 -2.3491 0.0000 H 0 0 0
+ -3.8627 -0.5294 0.0000 H 0 0 0
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+ 1 3 1 0
+ 1 4 1 0
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+ 3 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+118-96-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.5360 1.1965 0.0221 C 0 0 0
+ -1.2261 -0.0009 0.0020 C 0 0 0
+ 0.8466 1.1976 0.0213 C 0 0 0
+ -1.2771 2.4777 0.0383 N 0 3 0
+ -0.5339 -1.1975 -0.0189 C 0 0 0
+ -2.7331 -0.0021 0.0035 C 0 0 0
+ 1.5386 0.0013 0.0003 C 0 0 0
+ -1.2316 3.2198 -0.9264 O 0 0 0
+ -1.9323 2.7898 1.0164 O 0 5 0
+ 0.8482 -1.1964 -0.0203 C 0 0 0
+ -1.2730 -2.4798 -0.0395 N 0 3 0
+ 3.0188 0.0025 -0.0001 N 0 3 0
+ -1.2255 -3.2255 0.9224 O 0 0 0
+ -1.9286 -2.7892 -1.0182 O 0 5 0
+ 3.6286 -1.0517 -0.0186 O 0 0 0
+ 3.6270 1.0576 0.0180 O 0 5 0
+ 1.3641 2.0957 0.0000 H 0 0 0
+ -2.7339 1.0344 0.0000 H 0 0 0
+ -3.7696 -0.0029 0.0000 H 0 0 0
+ -2.7323 -1.0386 0.0000 H 0 0 0
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+ 12 15 2 0
+ 12 16 1 0
+ 7 10 1 0
+ 3 17 1 0
+ 6 18 1 0
+ 6 19 1 0
+ 6 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-99-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.9856 -0.0008 0.0021 C 0 0 0
+ -0.3396 -1.2274 0.0012 C 0 0 0
+ -0.2316 1.1576 0.0012 C 0 0 0
+ -2.4910 0.0686 -0.0024 C 0 0 0
+ 1.0471 -1.2429 -0.0005 C 0 0 0
+ 1.0859 1.1048 -0.0004 N 0 0 0
+ 1.7339 -0.0439 -0.0012 C 0 0 0
+ -0.8802 -2.1119 0.0000 H 0 0 0
+ -0.7074 2.0786 0.0000 H 0 0 0
+ -2.4433 1.1041 0.0000 H 0 0 0
+ -3.5265 0.1163 0.0000 H 0 0 0
+ -2.5387 -0.9669 0.0000 H 0 0 0
+ 1.5619 -2.1427 0.0000 H 0 0 0
+ 2.7705 -0.0473 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 2 0
+ 5 7 2 0
+ 6 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+33685-60-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.7334 -1.2042 0.0018 C 0 0 0
+ -0.7333 -1.2042 0.0018 C 0 0 0
+ 1.4346 0.0000 0.0009 C 0 0 0
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+ -0.7332 1.2044 -0.0001 C 0 0 0
+ -2.9162 -0.0001 0.0003 N 0 3 0
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+ 3.5248 0.0010 1.0565 O 0 5 0
+ -1.4115 2.4424 -0.0006 C 0 0 0
+ -3.5256 0.0005 1.0549 O 0 0 0
+ -3.5248 -0.0008 -1.0548 O 0 5 0
+ 0.6975 3.5971 -0.0029 C 0 0 0
+ -0.6978 3.5970 -0.0011 C 0 0 0
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+ -2.4565 -2.4698 0.0000 H 0 0 0
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+ 12 24 1 0
+ 13 25 1 0
+ 16 26 1 0
+ 19 27 1 0
+ 20 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50-06-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 0.1252 0.2831 -0.5259 C 0 0 0
+ -1.2822 -0.0059 -0.0711 C 0 0 0
+ 0.7977 1.1360 0.5332 C 0 0 0
+ 0.7974 -1.0378 -0.8493 C 0 0 0
+ 0.0464 1.1011 -1.8165 C 0 0 0
+ -2.1883 1.0280 0.0720 C 0 0 0
+ -1.6687 -1.3059 0.1975 C 0 0 0
+ 1.9270 0.6564 1.0961 N 0 0 0
+ 0.3381 2.2087 0.8617 O 0 0 0
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+ -3.8641 -0.5361 0.7632 C 0 0 0
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+ 16 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55-63-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ -0.0266 0.0284 -0.1725 C 0 0 0
+ -1.2883 0.8787 -0.0114 C 0 0 0
+ 1.2097 0.9075 0.0262 C 0 0 0
+ -0.0292 -1.0170 0.8018 O 0 0 0
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+ 0.1058 -2.2362 0.0943 N 0 3 0
+ -3.5721 0.8969 -0.0364 N 0 3 0
+ 3.4907 1.0053 -0.0398 N 0 3 0
+ 0.0878 -2.2387 -1.1236 O 0 0 0
+ 0.2399 -3.2823 0.7035 O 0 5 0
+ -3.4213 2.0797 0.2118 O 0 0 0
+ -4.6942 0.4359 -0.1465 O 0 5 0
+ 4.6246 0.5920 -0.2037 O 0 0 0
+ 3.3065 2.1616 0.2958 O 0 5 0
+ 0.7859 -0.3921 0.0000 H 0 0 0
+ -0.6899 1.5708 0.0000 H 0 0 0
+ -1.9039 1.5556 0.0000 H 0 0 0
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+ 0.5905 1.5811 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 9 14 2 0
+ 9 15 1 0
+ 1 16 1 0
+ 2 17 1 0
+ 2 18 1 0
+ 3 19 1 0
+ 3 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3066-70-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 2.0898 0.3799 0.2172 O 0 0 0
+ 0.9666 1.1186 -0.3314 C 0 0 0
+ 3.3503 0.7305 -0.1073 C 0 0 0
+ -0.3411 0.5211 0.1916 C 0 0 0
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+ -1.5246 1.2996 -0.3865 C 0 0 0
+ -0.4659 -1.3630 -0.3557 Br 0 0 0
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+ -3.2051 0.5318 0.2856 Br 0 0 0
+ 1.6717 1.8478 0.0000 H 0 0 0
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+ -0.2635 1.5324 0.0000 H 0 0 0
+ -0.8195 2.0288 0.0000 H 0 0 0
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+ 7 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106626-55-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 43 1 V2000
+ -1.1144 0.5896 0.0290 C 0 0 0
+ -2.1484 1.6219 -0.0767 C 0 0 0
+ 0.2887 1.0050 0.0820 C 0 0 0
+ -1.4783 -0.7539 0.0825 C 0 0 0
+ -3.4335 1.2899 -0.1272 N 0 0 0
+ -1.7460 2.9753 -0.1229 C 0 0 0
+ 0.5795 2.3582 0.0299 C 0 0 0
+ 1.3681 0.0051 0.1889 C 0 0 0
+ -2.8412 -1.0615 0.0318 C 0 0 0
+ -3.8234 0.0211 -0.0841 C 0 0 0
+ -0.4317 3.3077 -0.0704 C 0 0 0
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+ -3.2940 -2.3950 0.0809 C 0 0 0
+ -5.1928 -0.3185 -0.1382 C 0 0 0
+ 3.7281 -0.6007 0.2109 C 0 0 0
+ -4.6272 -2.6507 0.0295 C 0 0 0
+ -5.5635 -1.6236 -0.0919 C 0 0 0
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+ 21 36 1 0
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+ 21 38 1 0
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+ 22 40 1 0
+ 22 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+79305-82-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 1.8382 0.3431 -0.0019 C 0 0 0
+ 0.4037 0.6782 -0.0018 C 0 0 0
+ 2.7957 1.3616 -0.0022 C 0 0 0
+ 2.2456 -0.9945 0.0043 C 0 0 0
+ -0.5147 -0.3016 -0.0015 C 0 0 0
+ 4.1362 1.0443 -0.0018 C 0 0 0
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+ 16 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+24325-70-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ 0.8710 -0.3842 0.0071 C 0 0 0
+ 1.7236 -1.4910 0.0065 C 0 0 0
+ 1.4105 0.9050 0.0039 C 0 0 0
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+ 18 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+38915-40-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 67 66 1 V2000
+ -2.6800 1.3261 -0.3392 C 0 0 0
+ -4.0112 1.7031 -0.6168 C 0 0 0
+ -1.7834 2.2714 0.2168 C 0 0 0
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+ 33 67 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4643-05-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ -0.5733 -0.8094 0.0000 C 0 0 0
+ -2.0728 -0.6589 0.0000 C 0 0 0
+ 0.1926 0.2553 0.0000 C 0 0 0
+ -2.4122 0.7292 0.0000 O 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
+ 2 4 1 0
+ 3 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92134-96-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 33 1 V2000
+ -1.4422 0.5098 0.6030 C 0 0 0
+ -2.3489 -0.5501 0.1223 N 0 0 0
+ -0.1251 0.4448 -0.1728 C 0 0 0
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+ 16 32 1 0
+ 17 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55965-84-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -6.1257 0.8883 0.0177 C 0 0 0
+ -6.9221 -0.1528 0.3872 C 0 0 0
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+ 15 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+110-80-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.4832 -0.8955 0.1895 C 0 0 0
+ -0.4966 0.0597 -0.2222 O 0 0 0
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+ 5 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+90421-79-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ 1.2032 -0.4807 0.0414 C 0 0 0
+ -0.1353 0.0840 0.1005 C 0 0 0
+ 2.2109 0.5074 -0.0510 C 0 0 0
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+ -4.4532 -0.5328 -0.8137 O 0 0 0
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+ 13 22 1 0
+ 13 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+35077-51-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 45 1 V2000
+ 4.4729 0.3244 -0.2961 C 0 0 0
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+ 23 44 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5296-38-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ -1.0103 -1.1039 -0.6618 C 0 0 0
+ -2.4323 -1.2100 -1.1493 C 0 0 0
+ -0.5956 -1.8516 0.4252 C 0 0 0
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+ 17 33 1 0
+ 17 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+31464-26-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
+ -2.2921 -0.9883 -0.1350 C 0 0 0
+ -1.6827 -1.5483 0.9844 C 0 0 0
+ -1.5371 -0.2670 -1.0552 C 0 0 0
+ -3.6596 -1.1552 -0.3376 N 0 0 0
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+ -0.1840 -0.1046 -0.8613 C 0 0 0
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+ 20 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+131-73-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
+ -1.1969 -0.1777 0.6447 C 0 0 0
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+ 18 35 1 0
+ 20 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+29964-84-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 41 1 V2000
+ -3.2560 -0.2342 -0.0400 O 0 0 0
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+ 16 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+17573-23-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ -0.3058 -0.2419 0.0466 C 0 0 0
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+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7696-62-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ -0.0513 -0.7693 0.0028 C 0 0 0
+ 0.9323 -1.7589 0.0007 C 0 0 0
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+ 13 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5447-99-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ -0.1253 -0.3114 -0.3127 C 0 0 0
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+ 9 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7665-72-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ 1.7453 0.0168 0.0438 C 0 0 0
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+ 8 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+74339-98-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 47 1 V2000
+ 0.5614 0.3191 0.0492 C 0 0 0
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+ 21 37 1 0
+ 22 38 1 0
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+ 25 41 1 0
+ 26 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+117467-28-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 69 72 1 V2000
+ 0.8839 -0.7072 -1.0473 N 0 0 0
+ -0.1528 -1.2695 -1.9261 C 0 0 1
+ 1.6612 0.4492 -1.1969 C 0 0 0
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+ 41 69 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+797-63-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 51 54 1 V2000
+ 1.9323 0.1153 -0.2052 C 0 0 1
+ 1.2611 -1.2666 0.0097 C 0 0 2
+ 3.4076 -0.1664 0.0635 C 0 0 2
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+ 21 51 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6281-32-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ -2.1090 -1.3387 0.0002 C 0 0 0
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+ -2.5600 -2.2817 0.0000 H 0 0 0
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+ 12 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+580-16-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.2916 0.6426 -0.0028 C 0 0 0
+ -0.5674 -0.7477 -0.0005 C 0 0 0
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+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2498-75-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.0098 -0.0040 -0.0022 C 0 0 0
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+ 18 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3244-54-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.7372 0.4522 -0.0023 C 0 0 0
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+ -3.4299 1.0968 0.0016 C 0 0 0
+ -4.0552 -1.3043 -0.0006 N 0 3 0
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+ 12 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17075-03-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ 0.7831 -0.0055 -0.0022 C 0 0 0
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+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+74-96-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ -1.2848 0.6981 0.0000 C 0 0 0
+ -2.2974 -0.4489 0.0000 C 0 0 0
+ 0.5384 -0.0375 0.0000 Br 0 0 0
+ -0.6600 1.8507 0.0000 H 0 0 0
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+ -3.1651 -1.4317 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+503-30-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ 1.1226 -0.0001 -0.1537 C 0 0 0
+ 0.0403 -1.0488 0.1650 C 0 0 0
+ 0.0404 1.0488 0.1650 C 0 0 0
+ -0.9032 0.0001 -0.1324 O 0 0 0
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+ -0.7639 1.7907 0.0000 H 0 0 0
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+ 2 4 1 0
+ 3 4 1 0
+ 1 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57835-92-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ -0.3281 0.7959 -0.0157 C 0 0 0
+ -1.2555 -0.3480 0.0115 C 0 0 0
+ 0.9694 0.6057 -0.0139 C 0 0 0
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+ -2.9350 -2.5477 0.0642 C 0 0 0
+ 3.4256 -1.5866 -0.8266 O 0 0 0
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+ 9 21 1 0
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+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+61396-61-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ -1.3622 -0.0772 -0.2322 C 0 0 0
+ -2.8182 0.0092 0.0411 C 0 0 0
+ -0.7200 0.9437 -0.9303 C 0 0 0
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+ -5.5343 0.1702 0.5520 C 0 0 0
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+ 16 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7493-63-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -0.5329 0.5430 0.4970 C 0 0 0
+ -1.6260 -0.0909 0.0285 O 0 0 0
+ -0.6521 1.5781 1.1224 O 0 0 0
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+ -3.9878 -0.4303 -0.3522 C 0 0 0
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+ 12 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+504-29-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.8999 -0.0391 0.0020 C 0 0 0
+ -0.1886 -1.2349 0.0013 C 0 0 0
+ -0.2647 1.1226 0.0011 N 0 0 0
+ -2.2897 -0.0642 -0.0022 N 0 0 0
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+ 4 10 1 0
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+ 6 12 1 0
+ 7 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+123-72-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ -0.1429 -0.4927 -0.2579 C 0 0 0
+ -1.2411 0.5326 0.0312 C 0 0 0
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+ 1 6 1 0
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+ 4 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2873-97-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ 0.8028 -1.2037 0.0575 C 0 0 0
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+ 12 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+24934-91-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ 0.9422 0.0393 -0.0940 P 0 0 0
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+ 10 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+618-46-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.7982 0.6734 -0.0012 C 0 0 0
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+ 10 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+58775-50-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 51 1 V2000
+ 2.4450 0.3660 0.1806 C 0 0 0
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+ 29 47 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6334-18-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -2.4574 -0.7009 0.0005 C 0 0 0
+ -3.5937 -0.2773 0.0010 O 0 0 0
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+ 8 13 1 0
+ 10 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+112-95-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 62 61 1 V2000
+ 0.6222 -0.4450 -0.0049 C 0 0 0
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+ 20 62 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+127-47-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 56 1 V2000
+ 4.6438 -0.2457 -0.2116 C 0 0 0
+ 5.5159 0.4606 0.7852 C 0 0 0
+ 4.9334 -1.4240 -0.7345 C 0 0 0
+ 3.4008 0.4042 -0.6226 C 0 0 0
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+ 20 52 1 0
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+ 23 55 1 0
+ 23 56 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100-17-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.9134 -0.0299 0.0037 C 0 0 0
+ -0.3344 -1.2857 0.0033 C 0 0 0
+ -0.1178 1.1007 0.0023 C 0 0 0
+ -2.3874 0.1041 -0.0005 N 0 3 0
+ 1.0409 -1.4134 0.0014 C 0 0 0
+ 1.2584 0.9783 0.0005 C 0 0 0
+ -2.8984 1.2097 -0.0001 O 0 0 0
+ -3.0893 -0.8913 -0.0043 O 0 5 0
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+ -0.9332 -2.1322 0.0000 H 0 0 0
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+ 6 9 2 0
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+ 3 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 11 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+68053-32-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 40 1 V2000
+ -1.6298 -0.1030 0.0680 C 0 0 2
+ -1.1540 -1.5299 -0.1234 C 0 0 2
+ -0.5859 0.9656 -0.1004 C 0 0 0
+ -1.3738 -0.9888 1.2899 C 0 0 0
+ -3.0506 0.2640 -0.2752 C 0 0 0
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+ -2.1362 -2.5764 -0.6534 C 0 0 0
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+ -0.9824 2.3434 -0.3895 C 0 0 0
+ -3.7827 0.7064 0.5773 O 0 0 0
+ 1.1991 -0.7586 0.2984 C 0 0 2
+ 0.6938 -3.0719 -0.1684 O 0 0 0
+ 1.9051 1.5439 -0.1224 C 0 0 0
+ -2.1561 2.6507 -0.3848 O 0 0 0
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+ 3.1482 0.6429 0.0487 C 0 0 0
+ 4.2525 1.0607 -0.9243 C 0 0 0
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+ -2.4241 -0.7678 0.0000 H 0 0 0
+ -2.0621 -1.8124 0.0000 H 0 0 0
+ -3.4668 -0.7254 0.0000 H 0 0 0
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+ 17 33 1 0
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+ 18 36 1 0
+ 18 37 1 0
+ 18 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+141-04-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 43 1 V2000
+ -3.1169 -0.3248 0.1284 C 0 0 0
+ -4.3166 0.2772 0.1290 O 0 0 0
+ -1.8581 0.5038 0.1294 C 0 0 0
+ -3.0462 -1.5309 0.1321 O 0 0 0
+ -5.5294 -0.5211 0.1281 C 0 0 0
+ -0.6390 -0.4207 0.1284 C 0 0 0
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+ -8.0265 -0.4377 0.1281 C 0 0 0
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+ 18 43 1 0
+ 18 44 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+105836-99-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.6754 -0.2070 -0.0033 C 0 0 0
+ -1.1223 -1.5665 -0.0023 C 0 0 0
+ -0.8641 0.8453 -0.0035 N 0 0 0
+ -3.0778 -0.0459 0.0017 C 0 0 0
+ 0.1932 -1.7535 -0.0010 N 0 0 0
+ -2.0139 -2.6609 -0.0022 C 0 0 0
+ 0.4512 0.6584 -0.0027 C 0 0 0
+ -3.8783 -1.1420 0.0074 C 0 0 0
+ -3.6717 1.3100 0.0013 N 0 3 0
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+ -3.3522 -2.4351 -0.0031 C 0 0 0
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+ -4.8823 1.4446 0.0056 O 0 0 0
+ -2.9499 2.2910 -0.0034 O 0 5 0
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+ 5.1523 -1.0682 0.0029 O 0 5 0
+ -1.6553 -3.6136 0.0000 H 0 0 0
+ -4.8887 -1.0179 0.0000 H 0 0 0
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+ 8 22 1 0
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+ 12 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+95-80-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.7546 0.7435 0.0019 C 0 0 0
+ -1.1412 -0.5912 0.0004 C 0 0 0
+ 0.5934 1.0740 0.0018 C 0 0 0
+ -1.7216 1.7514 -0.0023 N 0 0 0
+ -0.1852 -1.5889 -0.0008 C 0 0 0
+ -2.6046 -0.9509 0.0005 C 0 0 0
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+ 1.1572 -1.2634 -0.0009 C 0 0 0
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+ 0.8859 2.0743 0.0000 H 0 0 0
+ -1.4311 2.7523 0.0000 H 0 0 0
+ -2.7336 1.5026 0.0000 H 0 0 0
+ -0.4776 -2.5892 0.0000 H 0 0 0
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+ 6 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+74-11-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -1.1503 0.0225 -0.0010 C 0 0 0
+ -2.6268 0.0360 -0.0007 C 0 0 0
+ -0.4380 1.2242 0.0007 C 0 0 0
+ -0.4602 -1.1915 0.0028 C 0 0 0
+ -3.3110 -1.1245 -0.0024 O 0 0 0
+ -3.2246 1.0935 0.0010 O 0 0 0
+ 0.9405 1.2050 0.0008 C 0 0 0
+ 0.9188 -1.1975 0.0030 C 0 0 0
+ 1.6193 -0.0027 -0.0007 C 0 0 0
+ 3.3552 -0.0185 -0.0010 Cl 0 0 0
+ -0.9460 2.1304 0.0000 H 0 0 0
+ -0.9846 -2.0883 0.0000 H 0 0 0
+ -3.8386 -2.0194 0.0000 H 0 0 0
+ 1.4714 2.0980 0.0000 H 0 0 0
+ 1.4333 -2.1001 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 5 1 0
+ 2 6 2 0
+ 3 7 2 0
+ 4 8 1 0
+ 7 9 1 0
+ 9 10 1 0
+ 8 9 2 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+610-30-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.4607 0.4995 0.0175 C 0 0 0
+ -0.8984 -0.8253 -0.0440 C 0 0 0
+ 0.8903 0.7755 0.0432 C 0 0 0
+ -1.4445 1.6050 0.0489 N 0 3 0
+ 0.0364 -1.8616 -0.0790 C 0 0 0
+ -2.3439 -1.1286 -0.0713 C 0 0 0
+ 1.8115 -0.2566 0.0081 C 0 0 0
+ -1.3811 2.5002 -0.7746 O 0 0 0
+ -2.3174 1.6195 0.8982 O 0 5 0
+ 1.3849 -1.5712 -0.0528 C 0 0 0
+ -2.7658 -2.4055 0.0077 O 0 0 0
+ -3.1521 -0.2266 -0.1649 O 0 0 0
+ 3.2599 0.0473 0.0355 N 0 3 0
+ 4.0730 -0.8590 0.0048 O 0 0 0
+ 3.6385 1.2037 0.0887 O 0 5 0
+ 1.2160 1.7574 0.0000 H 0 0 0
+ -0.2815 -2.8461 0.0000 H 0 0 0
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+ 7 10 2 0
+ 3 16 1 0
+ 5 17 1 0
+ 10 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+80-52-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 34 1 V2000
+ 2.1565 0.0309 0.0144 C 0 0 0
+ 0.7200 0.0107 -0.5119 C 0 0 0
+ 2.8728 1.2786 -0.5060 C 0 0 0
+ 2.1389 0.0536 1.5441 C 0 0 0
+ 2.8648 -1.1696 -0.4493 N 0 0 0
+ 0.0037 -1.2371 0.0085 C 0 0 0
+ -0.0177 1.2610 -0.0289 C 0 0 0
+ -1.4328 -1.2573 -0.5178 C 0 0 0
+ -1.4542 1.2408 -0.5552 C 0 0 0
+ -2.1705 -0.0070 -0.0348 C 0 0 0
+ -3.6070 -0.0272 -0.5610 C 0 0 0
+ -2.1874 0.0148 1.4340 N 0 0 0
+ 1.2664 -0.9179 0.0000 H 0 0 0
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+ 1.9384 1.8151 0.0000 H 0 0 0
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+ -0.1726 -2.3001 0.0000 H 0 0 0
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+ 0.9907 1.6406 0.0000 H 0 0 0
+ -0.2181 2.3197 0.0000 H 0 0 0
+ -2.4412 -1.6369 0.0000 H 0 0 0
+ -1.2324 -2.3160 0.0000 H 0 0 0
+ -1.2779 2.3038 0.0000 H 0 0 0
+ -2.4690 1.6029 0.0000 H 0 0 0
+ -3.6222 1.0502 0.0000 H 0 0 0
+ -4.6844 -0.0423 0.0000 H 0 0 0
+ -3.5919 -1.1046 0.0000 H 0 0 0
+ -1.7800 1.0123 0.0000 H 0 0 0
+ -3.2550 -0.1311 0.0000 H 0 0 0
+ 1 2 1 0
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+ 11 31 1 0
+ 11 32 1 0
+ 12 33 1 0
+ 12 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2475-46-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 40 1 V2000
+ 0.3977 0.1672 0.1707 C 0 0 0
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+ 21 37 1 0
+ 22 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+115664-49-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 40 1 V2000
+ -0.6520 0.7643 0.1143 C 0 0 0
+ -1.6042 -0.3603 0.1084 C 0 0 0
+ 0.7330 0.5083 0.0577 C 0 0 0
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+ 24 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+148193-34-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 1.3426 0.2131 -0.0329 C 0 0 0
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+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105-74-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 74 73 1 V2000
+ 1.5256 2.0795 -0.1847 C 0 0 0
+ 0.5691 2.8998 0.2667 O 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1070-13-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ 0.6765 -0.6641 -0.1043 C 0 0 0
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+ 7 16 1 0
+ 7 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+226-36-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -1.3809 -0.2125 -0.0013 C 0 0 0
+ -2.8443 -0.3177 -0.0013 C 0 0 0
+ -0.7768 1.0699 0.0010 C 0 0 0
+ -0.5816 -1.3523 0.0023 C 0 0 0
+ -3.6107 0.8691 0.0009 C 0 0 0
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+ 0.5493 1.1864 0.0007 N 0 0 0
+ -1.5857 2.2329 0.0032 C 0 0 0
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+ 21 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1817-73-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.1301 1.1424 -0.0017 C 0 0 0
+ -1.8907 -0.0108 -0.0223 C 0 0 0
+ 0.2558 1.0581 0.0145 C 0 0 0
+ -1.7918 2.4664 -0.0033 N 0 3 0
+ -1.2738 -1.2480 -0.0266 C 0 0 0
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+ -1.5504 -3.5719 -0.0520 O 0 0 0
+ -3.3079 -2.4051 -0.0620 O 0 5 0
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+ 7 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+556-52-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ -0.3000 -0.0698 -0.5311 C 0 0 0
+ -1.5974 -0.6784 0.0050 C 0 0 0
+ -1.2786 0.7055 0.1641 O 0 0 0
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+ 4 5 1 0
+ 2 3 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4548-53-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 47 1 V2000
+ -4.3095 3.0474 0.1198 C 0 0 0
+ -5.0105 1.8231 0.2549 C 0 0 0
+ -2.9112 3.0375 -0.0471 C 0 0 0
+ -5.0239 4.2558 0.1606 C 0 0 0
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+ -4.5159 5.1616 0.0000 H 0 0 0
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+ 23 42 1 0
+ 26 43 1 0
+ 26 44 1 0
+ 26 45 1 0
+ 15 46 1 0
+ 29 47 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+135086-93-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -3.1244 -0.5780 -0.0003 C 0 0 0
+ -4.5947 -0.5647 -0.0010 C 0 0 0
+ -2.7192 0.7558 0.0011 C 0 0 0
+ -2.2103 -1.5609 0.0041 N 0 0 0
+ -4.9799 0.7868 0.0000 C 0 0 0
+ -5.5661 -1.5661 -0.0024 C 0 0 0
+ -3.8388 1.5601 0.0013 N 0 0 0
+ -1.3330 1.0411 0.0016 C 0 0 0
+ -0.9495 -1.3083 0.0041 N 0 0 0
+ -6.3356 1.1075 -0.0007 C 0 0 0
+ -6.8906 -1.2295 -0.0027 C 0 0 0
+ -0.4658 0.0047 0.0007 N 0 0 0
+ -0.9313 2.1930 0.0024 O 0 0 0
+ -7.2779 0.1032 -0.0025 C 0 0 0
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+ -5.2828 -2.5667 0.0000 H 0 0 0
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+ -7.6134 -1.9772 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 10 26 1 0
+ 11 27 1 0
+ 14 28 1 0
+ 16 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+ 21 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7119-89-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 6 1 V2000
+ 0.1545 0.0936 -0.5512 C 0 0 0
+ -1.1676 -0.3264 -0.0803 N 0 3 0
+ 0.5766 1.6850 0.1836 Cl 0 0 0
+ 1.3825 -1.1355 -0.0694 Cl 0 0 0
+ -1.2917 -1.3706 0.5344 O 0 0 0
+ -2.1427 0.3686 -0.3034 O 0 5 0
+ -0.5987 0.8113 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
+ 1 7 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+817-99-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.9118 -0.1396 -0.0009 C 0 0 0
+ -0.3665 0.2877 -0.0002 N 0 0 0
+ 1.9615 0.7895 0.0003 C 0 0 0
+ 1.1550 -1.3337 0.0025 O 0 0 0
+ -1.4634 -0.6833 -0.0014 C 0 0 0
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+ -2.7813 0.0477 -0.0002 C 0 0 0
+ 4.2130 0.0368 -0.0010 N 0 5 0
+ -3.9367 -0.6461 -0.0011 N 0 0 0
+ -2.8021 1.2603 0.0015 O 0 0 0
+ -0.5683 1.2781 0.0000 H 0 0 0
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+ -2.0504 -1.5061 0.0000 H 0 0 0
+ -0.7122 -1.3596 0.0000 H 0 0 0
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+ -3.9193 -1.6567 0.0000 H 0 0 0
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+ 7 9 1 0
+ 7 10 2 0
+ 2 11 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 9 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+73-31-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 34 1 V2000
+ -1.0667 -0.5844 0.2701 C 0 0 0
+ -1.9710 -1.5083 -0.2830 C 0 0 0
+ 0.1668 -1.3306 0.5307 C 0 0 0
+ -1.4552 0.7433 0.4624 C 0 0 0
+ -1.3215 -2.7231 -0.3480 N 0 0 0
+ -3.2483 -1.0881 -0.6392 C 0 0 0
+ -0.0501 -2.5968 0.1410 C 0 0 0
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+ -2.7287 1.1395 0.1067 C 0 0 0
+ -3.6190 0.2242 -0.4493 C 0 0 0
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+ 16 31 1 0
+ 16 32 1 0
+ 16 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+139-40-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ 1.1487 -0.7233 -0.0521 C 0 0 0
+ -0.0002 -1.3890 -0.0026 N 0 0 0
+ 1.1456 0.6074 -0.0513 N 0 0 0
+ 2.3441 -1.4112 -0.0985 N 0 0 0
+ -1.1488 -0.7232 0.0475 C 0 0 0
+ 0.0001 1.2676 -0.0013 C 0 0 0
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+ -1.1453 0.6078 0.0480 N 0 0 0
+ -2.3441 -1.4108 0.0994 N 0 0 0
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+ 4.1102 -0.4155 1.2693 C 0 0 0
+ 4.6479 -1.5041 -0.9143 C 0 0 0
+ -3.6102 -0.6758 0.1547 C 0 0 0
+ -4.1137 -0.4197 -1.2672 C 0 0 0
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+ 15 30 1 0
+ 15 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+129-43-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -1.1570 0.3129 0.0415 C 0 0 0
+ -0.9242 -1.0765 0.0273 C 0 0 0
+ -0.0227 1.2431 0.1975 C 0 0 0
+ -2.4598 0.7968 -0.0981 C 0 0 0
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+ -1.8256 -2.9771 0.0000 H 0 0 0
+ -4.4900 0.2536 0.0000 H 0 0 0
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+ 16 24 1 0
+ 17 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99-55-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.7370 0.1244 0.0036 C 0 0 0
+ 0.1201 -0.9582 0.0033 C 0 0 0
+ -0.2288 1.4108 0.0017 C 0 0 0
+ -2.2011 -0.0920 -0.0003 N 0 3 0
+ 1.4944 -0.7541 0.0012 C 0 0 0
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+ -2.6493 -1.2245 -0.0037 O 0 5 0
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+ 3.4912 0.7651 -0.0035 C 0 0 0
+ -0.2616 -1.9228 0.0000 H 0 0 0
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+ 11 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-50-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.0001 -1.0056 -0.0001 N 0 0 0
+ -1.1444 -0.3449 0.0001 C 0 0 0
+ 1.1444 -0.3450 -0.0001 C 0 0 0
+ -1.1445 1.0385 -0.0001 C 0 0 0
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+ 5 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+104-94-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.9780 -0.2858 0.0021 C 0 0 0
+ -0.1215 -1.3765 0.0014 C 0 0 0
+ -0.4624 1.0020 0.0017 C 0 0 0
+ -2.3242 -0.4788 -0.0025 O 0 0 0
+ 1.2459 -1.1814 0.0003 C 0 0 0
+ 0.9044 1.1989 0.0006 C 0 0 0
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+ -0.5090 -2.3420 0.0000 H 0 0 0
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+ -1.9841 1.2558 0.0000 H 0 0 0
+ -3.3664 1.7599 0.0000 H 0 0 0
+ -3.8705 0.3776 0.0000 H 0 0 0
+ 3.7909 -0.5123 0.0000 H 0 0 0
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+ 3 6 2 0
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+ 3 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+610-49-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.0643 0.3974 -0.0029 C 0 0 0
+ -0.8955 -1.0591 -0.0016 C 0 0 0
+ 0.0490 1.2325 -0.0029 C 0 0 0
+ -2.3782 0.9295 0.0017 C 0 0 0
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+ 2.4780 1.4927 -0.0011 C 0 0 0
+ 2.8055 -1.3111 0.0020 C 0 0 0
+ 3.7077 0.9177 0.0007 C 0 0 0
+ 3.8696 -0.4682 0.0021 C 0 0 0
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+ -1.9510 -2.9172 0.0000 H 0 0 0
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+ -3.5490 2.6950 0.0000 H 0 0 0
+ -4.1244 -1.9185 0.0000 H 0 0 0
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+ 14 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+102-13-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ 1.9348 0.3567 0.4535 C 0 0 0
+ 0.5689 0.7130 0.9813 C 0 0 0
+ 2.5134 1.1237 -0.5408 C 0 0 0
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+ 14 28 1 0
+ 14 29 1 0
+ 14 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+63390-11-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ -0.3349 0.0002 -0.0027 C 0 0 0
+ -1.8181 0.0006 -0.0020 C 0 0 0
+ 0.3634 1.2052 -0.0687 C 0 0 0
+ 0.3627 -1.2044 0.0684 C 0 0 0
+ -2.5169 -0.9681 -0.7214 C 0 0 0
+ -2.5155 0.9658 0.7225 C 0 0 0
+ 1.7431 1.2028 -0.0693 C 0 0 0
+ 1.7428 -1.2028 0.0676 C 0 0 0
+ -3.8954 -0.9658 -0.7194 C 0 0 0
+ -3.8944 0.9643 0.7217 C 0 0 0
+ 2.4373 -0.0005 -0.0046 C 0 0 0
+ 2.6131 2.7029 -0.1514 Cl 0 0 0
+ 2.6121 -2.7028 0.1566 Cl 0 0 0
+ -4.5889 0.0013 -0.0008 C 0 0 0
+ 3.8350 -0.0009 -0.0057 N 0 0 0
+ -5.9852 0.0017 -0.0002 N 0 0 0
+ -0.1558 2.1079 0.0000 H 0 0 0
+ -0.1569 -2.1069 0.0000 H 0 0 0
+ -2.0433 -1.8955 0.0000 H 0 0 0
+ -2.0420 1.8933 0.0000 H 0 0 0
+ -4.3718 -1.8918 0.0000 H 0 0 0
+ -4.3693 1.8911 0.0000 H 0 0 0
+ 4.3554 -0.9029 0.0000 H 0 0 0
+ 4.3559 0.9008 0.0000 H 0 0 0
+ -6.5056 0.9037 0.0000 H 0 0 0
+ -6.5061 -0.9000 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 2 0
+ 3 7 2 0
+ 4 8 1 0
+ 5 9 2 0
+ 6 10 1 0
+ 7 11 1 0
+ 7 12 1 0
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+ 10 14 2 0
+ 3 17 1 0
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+ 5 19 1 0
+ 6 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 15 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+585-07-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 1.7133 0.1507 0.0106 C 0 0 0
+ 0.3422 0.6198 -0.0801 O 0 0 0
+ 2.0204 -0.7604 -1.1795 C 0 0 0
+ 2.6644 1.3491 -0.0059 C 0 0 0
+ 1.9000 -0.6307 1.3127 C 0 0 0
+ -0.6763 -0.2622 -0.0347 C 0 0 0
+ -2.0642 0.2193 0.0013 C 0 0 0
+ -0.4466 -1.4556 -0.0234 O 0 0 0
+ -2.3490 1.6991 -0.0126 C 0 0 0
+ -3.0696 -0.6514 0.0461 C 0 0 0
+ 1.0628 -1.0832 0.0000 H 0 0 0
+ 2.3432 -1.7180 0.0000 H 0 0 0
+ 2.9780 -0.4376 0.0000 H 0 0 0
+ 3.4559 0.7209 0.0000 H 0 0 0
+ 3.2926 2.1406 0.0000 H 0 0 0
+ 1.8729 1.9773 0.0000 H 0 0 0
+ 0.9172 -0.8655 0.0000 H 0 0 0
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+ -1.3567 1.8901 0.0000 H 0 0 0
+ -2.5400 2.6914 0.0000 H 0 0 0
+ -3.3413 1.5081 0.0000 H 0 0 0
+ -4.0244 -0.3206 0.0000 H 0 0 0
+ -2.8786 -1.6437 0.0000 H 0 0 0
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+ 5 17 1 0
+ 5 18 1 0
+ 5 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+19660-16-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.1401 0.4952 -0.2010 C 0 0 0
+ -1.2083 0.9939 0.3225 C 0 0 0
+ 1.2705 1.2515 0.4999 C 0 0 0
+ 0.3139 -1.4287 0.1641 Br 0 0 0
+ -2.2811 0.2762 -0.3427 O 0 0 0
+ 3.0032 0.6107 -0.1728 Br 0 0 0
+ -3.5653 0.5506 -0.0387 C 0 0 0
+ -4.6510 -0.1757 -0.7119 C 0 0 0
+ -3.8253 1.3987 0.7920 O 0 0 0
+ -5.9190 0.0952 -0.4118 C 0 0 0
+ 0.0244 1.4733 0.0000 H 0 0 0
+ -0.6825 1.8267 0.0000 H 0 0 0
+ -1.9139 1.6811 0.0000 H 0 0 0
+ 1.7963 2.0843 0.0000 H 0 0 0
+ 0.5649 1.9387 0.0000 H 0 0 0
+ -4.4654 -1.1429 0.0000 H 0 0 0
+ -6.2224 1.0322 0.0000 H 0 0 0
+ -6.5788 -0.6360 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
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+ 5 7 1 0
+ 7 8 1 0
+ 7 9 2 0
+ 8 10 2 0
+ 1 11 1 0
+ 2 12 1 0
+ 2 13 1 0
+ 3 14 1 0
+ 3 15 1 0
+ 8 16 1 0
+ 10 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+83504-80-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 0.6290 -0.7800 -0.0097 C 0 0 0
+ -1.0138 -1.3920 -0.1863 S 0 0 0
+ 1.1992 -0.6737 1.2644 C 0 0 0
+ 1.3594 -0.4081 -1.1450 C 0 0 0
+ -2.3819 -0.2867 -0.0795 C 0 0 0
+ 2.4661 -0.2029 1.4089 C 0 0 0
+ 2.6272 0.0644 -1.0171 C 0 0 0
+ -3.6806 -0.7826 -0.0878 C 0 0 0
+ -2.1652 1.0824 0.0191 C 0 0 0
+ 3.2087 0.1800 0.2675 C 0 0 0
+ -4.7500 0.0864 -0.0040 C 0 0 0
+ -3.2399 1.9456 0.1026 C 0 0 0
+ 4.4489 0.6419 0.4009 N 0 0 0
+ -4.5305 1.4491 0.0882 C 0 0 0
+ 5.0855 0.9707 -0.5841 O 0 0 0
+ 1.4724 -1.6607 0.0000 H 0 0 0
+ 0.9476 0.5295 0.0000 H 0 0 0
+ 2.8799 -1.1397 0.0000 H 0 0 0
+ 2.3476 1.0496 0.0000 H 0 0 0
+ -3.8426 -1.7938 0.0000 H 0 0 0
+ -1.2099 1.4514 0.0000 H 0 0 0
+ -5.7069 -0.2785 0.0000 H 0 0 0
+ -3.0821 2.9575 0.0000 H 0 0 0
+ -5.3258 2.0943 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
+ 4 7 2 0
+ 5 8 1 0
+ 5 9 2 0
+ 6 10 2 0
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+ 9 12 1 0
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+ 13 15 2 0
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+ 3 16 1 0
+ 4 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+107-70-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ 0.6010 -1.0759 -0.2778 C 0 0 0
+ -0.7883 -0.5215 0.0439 C 0 0 0
+ 1.6339 -0.0007 -0.0589 C 0 0 0
+ -0.9032 0.8055 -0.4736 O 0 0 0
+ -1.8540 -1.4129 -0.5968 C 0 0 0
+ -0.9887 -0.4966 1.5606 C 0 0 0
+ 3.1005 -0.3336 -0.1566 C 0 0 0
+ 1.2865 1.1277 0.1947 O 0 0 0
+ -2.2150 1.2656 -0.1428 C 0 0 0
+ 0.0938 -1.9865 0.0000 H 0 0 0
+ 1.4390 -1.6957 0.0000 H 0 0 0
+ -2.5227 -0.6134 0.0000 H 0 0 0
+ -2.6535 -2.0816 0.0000 H 0 0 0
+ -1.1853 -2.2124 0.0000 H 0 0 0
+ -0.8602 0.5378 0.0000 H 0 0 0
+ -2.0231 -0.3681 0.0000 H 0 0 0
+ -1.1172 -1.5310 0.0000 H 0 0 0
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+ -1.8700 2.2492 0.0000 H 0 0 0
+ -3.1986 1.6106 0.0000 H 0 0 0
+ -2.5600 0.2820 0.0000 H 0 0 0
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+ 6 16 1 0
+ 6 17 1 0
+ 7 18 1 0
+ 7 19 1 0
+ 7 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+609-65-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.2348 0.3762 -0.0013 C 0 0 0
+ -2.7771 -0.4208 -0.0015 Cl 0 0 0
+ -1.1783 1.5880 0.0042 O 0 0 0
+ 0.0045 -0.4186 -0.0016 C 0 0 0
+ 1.2495 0.2198 -0.0013 C 0 0 0
+ -0.0564 -1.8158 0.0037 C 0 0 0
+ 1.3389 1.9535 -0.0001 Cl 0 0 0
+ 2.4070 -0.5336 -0.0017 C 0 0 0
+ 1.1082 -2.5531 0.0034 C 0 0 0
+ 2.3369 -1.9147 -0.0022 C 0 0 0
+ -0.9815 -2.2991 0.0000 H 0 0 0
+ 3.3368 -0.0595 0.0000 H 0 0 0
+ 1.0637 -3.5958 0.0000 H 0 0 0
+ 3.2149 -2.4789 0.0000 H 0 0 0
+ 2 1 1 0
+ 3 1 2 0
+ 4 1 1 0
+ 5 4 2 0
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+ 7 5 1 0
+ 8 5 1 0
+ 9 6 2 0
+ 10 8 2 0
+ 9 10 1 0
+ 6 11 1 0
+ 8 12 1 0
+ 9 13 1 0
+ 10 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78415-72-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -0.1973 -0.1617 -0.0018 C 0 0 0
+ -1.6514 0.1317 -0.0011 C 0 0 0
+ 0.7295 0.8952 -0.0004 C 0 0 0
+ 0.2380 -1.4678 0.0019 C 0 0 0
+ -2.3533 0.2801 1.1985 C 0 0 0
+ -2.3561 0.2732 -1.2004 C 0 0 0
+ 2.0876 0.5946 -0.0007 C 0 0 0
+ 1.5492 -1.7748 0.0018 N 0 0 0
+ -0.7776 -2.5811 0.0066 C 0 0 0
+ -3.7049 0.5530 1.1538 C 0 0 0
+ -3.7071 0.5464 -1.1544 C 0 0 0
+ 2.4915 -0.8127 -0.0024 C 0 0 0
+ 3.0684 1.6379 0.0003 C 0 0 0
+ -4.3335 0.6739 0.0001 N 0 0 0
+ 3.6731 -1.1115 -0.0026 O 0 0 0
+ 3.8466 2.4656 0.0010 N 0 0 0
+ 0.4081 1.8765 0.0000 H 0 0 0
+ -2.1443 1.2913 0.0000 H 0 0 0
+ -2.5601 -0.7390 0.0000 H 0 0 0
+ 1.8374 -2.7663 0.0000 H 0 0 0
+ -1.5404 -1.8852 0.0000 H 0 0 0
+ -1.4735 -3.3439 0.0000 H 0 0 0
+ -0.0148 -3.2770 0.0000 H 0 0 0
+ -3.5052 1.5661 0.0000 H 0 0 0
+ -3.9124 -0.4655 0.0000 H 0 0 0
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+ 5 18 1 0
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+ 8 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 11 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+139-59-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 0.6063 0.9075 0.0199 C 0 0 0
+ -0.5934 1.5471 0.0465 O 0 0 0
+ 1.1760 0.5526 -1.1945 C 0 0 0
+ 1.2625 0.6151 1.2064 C 0 0 0
+ -1.5522 0.5845 0.0291 C 0 0 0
+ 2.3941 -0.0969 -1.2224 C 0 0 0
+ 2.4810 -0.0346 1.1802 C 0 0 0
+ -2.8879 0.9364 -0.1011 C 0 0 0
+ -1.1967 -0.7528 0.1359 C 0 0 0
+ 3.0491 -0.3951 -0.0344 C 0 0 0
+ -3.8608 -0.0444 -0.1190 C 0 0 0
+ -2.1733 -1.7292 0.1174 C 0 0 0
+ 4.2835 -1.0533 -0.0619 N 0 0 0
+ -3.5044 -1.3754 -0.0073 C 0 0 0
+ 0.6594 -0.3424 0.0000 H 0 0 0
+ 1.7162 1.5436 0.0000 H 0 0 0
+ 1.9367 -1.0236 0.0000 H 0 0 0
+ 3.0013 0.8583 0.0000 H 0 0 0
+ -3.1595 1.9335 0.0000 H 0 0 0
+ -0.1988 -1.0213 0.0000 H 0 0 0
+ -4.8595 0.2211 0.0000 H 0 0 0
+ -1.9049 -2.7271 0.0000 H 0 0 0
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+ -4.2345 -2.1068 0.0000 H 0 0 0
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+ 7 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111-30-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 0.0000 -0.2658 0.0006 C 0 0 0
+ -1.2289 0.6170 -0.2259 C 0 0 0
+ 1.2289 0.6180 0.2231 C 0 0 0
+ -2.4393 -0.2535 -0.4451 C 0 0 0
+ 2.4393 -0.2515 0.4463 C 0 0 0
+ -3.3840 -0.1735 0.3028 O 0 0 0
+ 3.3840 -0.1749 -0.3020 O 0 0 0
+ -0.7464 -1.0981 0.0000 H 0 0 0
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+ -0.4825 1.4493 0.0000 H 0 0 0
+ -1.9758 1.4489 0.0000 H 0 0 0
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+ 0.4820 1.4499 0.0000 H 0 0 0
+ -2.1416 -1.3311 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 2 4 1 0
+ 3 5 1 0
+ 4 6 2 0
+ 5 7 2 0
+ 1 8 1 0
+ 1 9 1 0
+ 2 10 1 0
+ 2 11 1 0
+ 3 12 1 0
+ 3 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+33399-00-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 34 1 V2000
+ 2.6065 0.5890 0.2311 P 0 0 0
+ 1.1242 1.1842 0.0296 O 0 0 0
+ 2.8968 -0.5218 -0.8976 O 0 0 0
+ 3.6843 1.7782 0.1034 O 0 0 0
+ 2.7116 -0.0302 1.5712 O 0 0 0
+ 0.2583 0.1530 0.2143 C 0 0 0
+ 4.2392 -0.9702 -0.7003 C 0 0 0
+ 3.3934 2.7128 1.1445 C 0 0 0
+ -1.2000 0.4042 0.2251 C 0 0 0
+ 0.7224 -1.0838 0.3856 C 0 0 0
+ 4.5808 -2.0331 -1.7464 C 0 0 0
+ 4.3870 3.8745 1.0793 C 0 0 0
+ -1.8698 0.6955 -0.9649 C 0 0 0
+ -1.9117 0.3452 1.4230 C 0 0 0
+ -0.4785 -2.5427 0.4579 Br 0 0 0
+ -3.2306 0.9285 -0.9482 C 0 0 0
+ -0.9936 0.7652 -2.4619 Cl 0 0 0
+ -3.2714 0.5798 1.4272 C 0 0 0
+ -3.9301 0.8735 0.2454 C 0 0 0
+ -5.6408 1.1680 0.2592 Cl 0 0 0
+ 5.2345 -0.8705 0.0000 H 0 0 0
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+ 5.0372 4.6347 0.0000 H 0 0 0
+ 3.6268 4.5247 0.0000 H 0 0 0
+ -1.9558 -0.6542 0.0000 H 0 0 0
+ -3.1850 1.9278 0.0000 H 0 0 0
+ -3.5624 -0.3773 0.0000 H 0 0 0
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+ 12 29 1 0
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+ 12 31 1 0
+ 14 32 1 0
+ 16 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+109143-19-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ 0.5409 0.0861 0.3315 C 0 0 0
+ -0.8439 0.2843 0.3376 C 0 0 0
+ 1.2499 0.1870 1.5206 C 0 0 0
+ 1.2048 -0.2170 -0.8619 N 0 0 0
+ -1.5085 0.5827 1.5376 C 0 0 0
+ -1.8875 0.2577 -0.6941 C 0 0 0
+ 0.5859 0.4830 2.7047 C 0 0 0
+ 2.5975 -0.0039 1.5266 O 0 0 0
+ 2.4168 0.6123 -0.8931 C 0 0 0
+ 1.6508 -1.6125 -0.7542 C 0 0 0
+ -2.8187 0.7197 1.2459 O 0 0 0
+ -0.7793 0.6790 2.7166 C 0 0 0
+ -3.0399 0.5283 -0.0669 C 0 0 0
+ 2.8406 -1.2099 2.2536 C 0 0 0
+ 2.0385 2.0558 -1.2312 C 0 0 0
+ 0.4486 -2.5457 -0.9115 C 0 0 0
+ -4.3645 0.6064 -0.7236 N 0 3 0
+ 3.5262 3.0737 -1.2695 Cl 0 0 0
+ 0.9960 -4.2585 -0.7792 Cl 0 0 0
+ -5.3570 0.8596 -0.0646 O 0 0 0
+ -4.4617 0.4175 -1.9230 O 0 5 0
+ -1.9853 -0.6926 0.0000 H 0 0 0
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+ 3.3072 0.9586 0.0000 H 0 0 0
+ 2.1446 -2.4304 0.0000 H 0 0 0
+ 2.5207 -1.2175 0.0000 H 0 0 0
+ -0.7739 1.6343 0.0000 H 0 0 0
+ 1.9041 -1.3987 0.0000 H 0 0 0
+ 3.0294 -2.1464 0.0000 H 0 0 0
+ 3.7771 -1.0211 0.0000 H 0 0 0
+ 1.5927 2.9008 0.0000 H 0 0 0
+ 1.1481 1.7095 0.0000 H 0 0 0
+ -0.0452 -1.7278 0.0000 H 0 0 0
+ -0.4213 -2.9407 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
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+ 4 9 1 0
+ 4 10 1 0
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+ 12 28 1 0
+ 14 29 1 0
+ 14 30 1 0
+ 14 31 1 0
+ 15 32 1 0
+ 15 33 1 0
+ 16 34 1 0
+ 16 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+84174-20-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -0.1739 -0.7298 -0.5255 C 0 0 0
+ 0.6644 -1.7110 -0.0300 C 0 0 0
+ 0.2931 0.5607 -0.6957 C 0 0 0
+ -1.5973 -1.0684 -0.8867 C 0 0 0
+ 1.9714 -1.4044 0.2966 C 0 0 0
+ 1.5989 0.8723 -0.3707 C 0 0 0
+ -2.5120 -0.3191 -0.0219 N 0 0 0
+ 2.4423 -0.1107 0.1268 C 0 0 0
+ -2.8225 0.8987 -0.3129 N 0 0 0
+ -3.0742 -0.9527 1.1734 C 0 0 0
+ 3.7273 0.1935 0.4477 O 0 0 0
+ -3.5830 1.5218 0.4061 O 0 0 0
+ 3.9058 1.5828 0.1649 C 0 0 0
+ 0.3560 -2.6521 0.0000 H 0 0 0
+ -0.3666 1.2994 0.0000 H 0 0 0
+ -2.3751 -1.6815 0.0000 H 0 0 0
+ -1.1661 -1.9600 0.0000 H 0 0 0
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+ -3.8150 -0.2954 0.0000 H 0 0 0
+ -3.7315 -1.6935 0.0000 H 0 0 0
+ -2.3334 -1.6100 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 6 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106-90-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -2.1692 0.4494 -0.4103 C 0 0 0
+ -3.4051 -0.4521 -0.3806 C 0 0 0
+ -3.0228 0.3588 0.7322 O 0 0 0
+ -0.9154 -0.3962 -0.1785 C 0 0 0
+ 0.2574 0.4593 -0.2066 O 0 0 0
+ 1.4831 -0.0711 -0.0241 C 0 0 0
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+ 1.6066 -1.2654 0.1640 O 0 0 0
+ 3.8802 0.2711 0.1276 C 0 0 0
+ -1.9274 1.4214 0.0000 H 0 0 0
+ -4.4033 -0.3684 0.0000 H 0 0 0
+ -3.1348 -1.4166 0.0000 H 0 0 0
+ -1.5676 -1.1564 0.0000 H 0 0 0
+ -0.2356 -1.1319 0.0000 H 0 0 0
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+ 1 10 1 0
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+ 2 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 7 15 1 0
+ 9 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13071-79-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 35 1 V2000
+ 1.6097 0.1476 -0.0343 P 0 0 0
+ -0.0313 -0.0273 1.2965 S 0 0 0
+ 2.9672 0.3396 0.8099 O 0 0 0
+ 1.7188 -1.1859 -0.9299 O 0 0 0
+ 1.3548 1.6224 -1.1444 S 0 0 0
+ -1.4059 0.0936 0.1191 C 0 0 0
+ 3.9684 0.7760 -0.1116 C 0 0 0
+ 1.8056 -2.2867 -0.0229 C 0 0 0
+ -2.9798 -0.0294 1.0125 S 0 0 0
+ 5.2910 0.9784 0.6305 C 0 0 0
+ 1.9122 -3.5920 -0.8139 C 0 0 0
+ -4.1411 0.1183 -0.3732 C 0 0 0
+ -5.5756 0.0398 0.1529 C 0 0 0
+ -3.9283 1.4607 -1.0760 C 0 0 0
+ -3.8986 -1.0208 -1.3654 C 0 0 0
+ -0.8720 0.9526 0.0000 H 0 0 0
+ -1.9314 0.9578 0.0000 H 0 0 0
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+ 0.8922 -1.8523 0.0000 H 0 0 0
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+ -6.5855 -0.0155 0.0000 H 0 0 0
+ -5.5203 -0.9701 0.0000 H 0 0 0
+ -2.9293 1.3023 0.0000 H 0 0 0
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+ -4.9273 1.6191 0.0000 H 0 0 0
+ -4.8879 -1.2314 0.0000 H 0 0 0
+ -3.6880 -2.0101 0.0000 H 0 0 0
+ -2.9093 -0.8102 0.0000 H 0 0 0
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+ 13 29 1 0
+ 13 30 1 0
+ 14 31 1 0
+ 14 32 1 0
+ 14 33 1 0
+ 15 34 1 0
+ 15 35 1 0
+ 15 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95-14-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 15 1 V2000
+ 0.1693 0.7184 -0.0025 C 0 0 0
+ 0.1980 -0.6870 -0.0001 C 0 0 0
+ 1.4819 1.1263 -0.0018 N 0 0 0
+ -1.0505 1.3867 0.0001 C 0 0 0
+ 1.4904 -1.0699 0.0020 N 0 0 0
+ -1.0114 -1.3949 -0.0006 C 0 0 0
+ 2.2613 -0.0400 0.0011 N 0 0 0
+ -2.2161 0.6732 0.0050 C 0 0 0
+ -2.1945 -0.7157 -0.0034 C 0 0 0
+ 1.8277 2.1033 0.0000 H 0 0 0
+ -1.0754 2.4227 0.0000 H 0 0 0
+ -1.0070 -2.4312 0.0000 H 0 0 0
+ -3.1241 1.1728 0.0000 H 0 0 0
+ -3.0873 -1.2419 0.0000 H 0 0 0
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+ 6 9 2 0
+ 5 7 2 0
+ 8 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 6 12 1 0
+ 8 13 1 0
+ 9 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+321-60-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ 0.8448 0.2305 -0.0546 C 0 0 0
+ -0.6370 0.3023 -0.0679 C 0 0 0
+ 1.5747 1.0124 0.8382 C 0 0 0
+ 1.5116 -0.6236 -0.9312 C 0 0 0
+ -1.3960 -0.8399 0.1899 C 0 0 0
+ -1.2764 1.5117 -0.3321 C 0 0 0
+ 2.9533 0.9413 0.8465 C 0 0 0
+ 2.8900 -0.6866 -0.9142 C 0 0 0
+ -2.7767 -0.7658 0.1758 C 0 0 0
+ -0.7834 -2.0152 0.4520 F 0 0 0
+ -2.6550 1.5730 -0.3433 C 0 0 0
+ 3.6099 0.0959 -0.0292 C 0 0 0
+ -3.4037 0.4367 -0.0929 C 0 0 0
+ 1.1912 1.9611 0.0000 H 0 0 0
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+ -0.7290 2.3763 0.0000 H 0 0 0
+ 3.4267 1.8485 0.0000 H 0 0 0
+ 3.2797 -1.6328 0.0000 H 0 0 0
+ -3.3305 -1.6263 0.0000 H 0 0 0
+ -3.1202 2.4845 0.0000 H 0 0 0
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+ 8 18 1 0
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+ 11 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91-58-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.7661 0.5749 -0.0028 C 0 0 0
+ -1.1356 -0.7936 -0.0005 C 0 0 0
+ 0.5954 0.9210 -0.0024 C 0 0 0
+ -1.7692 1.5595 0.0004 C 0 0 0
+ -0.1332 -1.7782 0.0018 C 0 0 0
+ -2.4979 -1.1392 -0.0009 C 0 0 0
+ 1.5402 -0.0606 0.0002 C 0 0 0
+ -3.0781 1.1871 0.0057 C 0 0 0
+ 1.1761 -1.4067 0.0017 C 0 0 0
+ -3.4415 -0.1585 -0.0035 C 0 0 0
+ 3.2218 0.3707 0.0001 Cl 0 0 0
+ 0.8833 1.9305 0.0000 H 0 0 0
+ -1.5101 2.5767 0.0000 H 0 0 0
+ -0.3929 -2.7953 0.0000 H 0 0 0
+ -2.7861 -2.1486 0.0000 H 0 0 0
+ -3.8253 1.9244 0.0000 H 0 0 0
+ 1.9229 -2.1444 0.0000 H 0 0 0
+ -4.4583 -0.4194 0.0000 H 0 0 0
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+ 8 10 1 0
+ 3 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+34592-47-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.3309 0.0394 0.5069 C 0 0 2
+ -1.7446 0.0052 -0.0140 C 0 0 0
+ 0.4479 1.1880 -0.1863 C 0 0 0
+ 0.3224 -1.2557 0.2412 N 0 0 0
+ -2.7023 0.7208 0.5964 O 0 0 0
+ -2.0160 -0.6664 -0.9810 O 0 0 0
+ 2.1539 0.4932 -0.2217 S 0 0 0
+ 1.7878 -1.1569 0.5161 C 0 0 0
+ -0.8455 0.9824 0.0000 H 0 0 0
+ 0.9214 2.1523 0.0000 H 0 0 0
+ -0.4811 1.7275 0.0000 H 0 0 0
+ -0.2096 -2.1889 0.0000 H 0 0 0
+ -3.5629 1.3638 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 7 8 1 0
+ 1 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 8 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2634-33-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 16 1 V2000
+ -0.1692 0.5828 0.0020 C 0 0 0
+ -0.4722 -0.7983 0.0007 C 0 0 0
+ 1.2608 0.8457 0.0011 C 0 0 0
+ -1.2632 1.4762 -0.0016 C 0 0 0
+ -1.7716 -1.2598 0.0019 C 0 0 0
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+ 1.7182 2.1252 0.0017 O 0 0 0
+ -2.5378 1.0017 -0.0060 C 0 0 0
+ -2.8060 -0.3618 0.0044 C 0 0 0
+ -1.0928 2.5044 0.0000 H 0 0 0
+ -1.9652 -2.2839 0.0000 H 0 0 0
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+ -3.3320 1.6766 0.0000 H 0 0 0
+ -3.7917 -0.7003 0.0000 H 0 0 0
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+ 5 10 2 0
+ 6 7 1 0
+ 9 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 8 13 1 0
+ 9 14 1 0
+ 10 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2008-39-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ -2.1976 -0.2259 0.0492 C 0 0 0
+ -3.1710 0.7065 -0.2839 C 0 0 0
+ -0.9497 0.2005 0.4775 C 0 0 0
+ -2.4695 -1.5550 -0.0392 O 0 0 0
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+ -4.7347 0.1763 -0.8200 Cl 0 0 0
+ -0.6769 1.5519 0.5722 C 0 0 0
+ -1.2859 -2.2464 0.3645 C 0 0 0
+ -1.6476 2.4798 0.2400 C 0 0 0
+ -1.5220 -3.7329 0.2888 C 0 0 0
+ -1.3018 4.1768 0.3600 Cl 0 0 0
+ -2.6073 -4.1619 -0.0783 O 0 0 0
+ -0.6282 -4.5106 0.5943 O 0 0 0
+ 12.5070 -0.5558 -0.2697 N 0 0 0
+ 11.4771 0.4307 -0.6221 C 0 0 0
+ 13.6965 0.2034 0.1389 C 0 0 0
+ -0.1770 -0.4777 0.0000 H 0 0 0
+ -3.6648 2.7375 0.0000 H 0 0 0
+ 0.3039 1.8600 0.0000 H 0 0 0
+ -0.2982 -2.5317 0.0000 H 0 0 0
+ -0.8809 -1.3015 0.0000 H 0 0 0
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+ 16 27 1 0
+ 16 28 1 0
+ 13 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5064-31-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 21 1 V2000
+ -5.9073 0.0065 -0.3587 N 0 0 0
+ -6.2663 -1.3251 -0.8644 C 0 0 0
+ -4.7456 0.4550 -1.1380 C 0 0 0
+ -7.0187 0.9030 -0.7038 C 0 0 0
+ -6.9444 -2.1112 0.2280 C 0 0 0
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+ -6.1710 2.1726 1.1075 O 0 0 0
+ -7.9055 2.9262 0.1516 O 0 0 0
+ 6.7124 -0.0570 -0.2155 Na 0 3 0
+ 15.3700 -0.0137 -0.0024 Na 0 3 0
+ 24.0275 0.0296 0.2107 Na 0 3 0
+ -5.8522 -2.1111 0.0000 H 0 0 0
+ -5.3833 -1.2269 0.0000 H 0 0 0
+ -4.2397 1.1853 0.0000 H 0 0 0
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+ 3 19 1 0
+ 3 20 1 0
+ 4 21 1 0
+ 4 22 1 0
+ 9 23 1 0
+ 11 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97509-27-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.6932 -0.4145 0.1783 C 0 0 0
+ -0.6295 -0.8053 0.0889 C 0 0 0
+ 1.0414 0.9507 0.1682 C 0 0 0
+ 1.7679 -1.4252 0.2800 C 0 0 0
+ -1.6311 0.1726 -0.0147 C 0 0 0
+ -0.9865 -2.2419 0.1018 N 0 3 0
+ 0.0860 1.9086 0.0660 C 0 0 0
+ 2.4948 1.3374 0.2732 C 0 0 2
+ 3.0149 -1.0839 -0.0113 C 0 0 0
+ -1.2696 1.5436 -0.0284 C 0 0 0
+ -2.9886 -0.1839 -0.1049 C 0 0 0
+ -1.2130 -2.8037 1.1585 O 0 0 0
+ -1.0536 -2.8622 -0.9443 O 0 5 0
+ 3.3574 0.3076 -0.4531 C 0 0 1
+ 2.8750 1.3914 1.6496 O 0 0 0
+ -2.2758 2.5185 -0.1352 C 0 0 0
+ -3.9350 0.7887 -0.2061 C 0 0 0
+ 3.1479 0.4196 -1.8622 O 0 0 0
+ -3.5794 2.1361 -0.2216 C 0 0 0
+ 1.5156 -2.4394 0.0000 H 0 0 0
+ 0.3566 2.9181 0.0000 H 0 0 0
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+ 3.7634 -1.8133 0.0000 H 0 0 0
+ -3.2685 -1.1909 0.0000 H 0 0 0
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+ 3.9098 1.5384 0.0000 H 0 0 0
+ -2.0252 3.5332 0.0000 H 0 0 0
+ -4.9459 0.5232 0.0000 H 0 0 0
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+ -4.3285 2.8650 0.0000 H 0 0 0
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+ 14 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 18 29 1 0
+ 19 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5355-16-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ 0.6288 -0.1862 1.1386 C 0 0 0
+ -0.6864 -0.0358 1.8589 C 0 0 0
+ 1.1724 0.8907 0.4634 C 0 0 0
+ 1.2918 -1.3992 1.1592 C 0 0 0
+ -1.8183 -0.2073 0.8788 C 0 0 0
+ 2.3818 0.7543 -0.1990 C 0 0 0
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+ -2.5789 0.8895 0.4671 C 0 0 0
+ -2.1234 -1.4514 0.3631 C 0 0 0
+ 3.0465 -0.4681 -0.1826 C 0 0 0
+ 2.9178 1.8126 -0.8640 O 0 0 0
+ -3.5689 0.6991 -0.3989 N 0 0 0
+ -2.3051 2.1572 0.9539 N 0 0 0
+ -3.1245 -1.5689 -0.4971 N 0 0 0
+ 4.2337 -0.6070 -0.8313 O 0 0 0
+ 2.0130 2.9061 -0.6976 C 0 0 0
+ -3.8327 -0.5120 -0.8663 C 0 0 0
+ 4.6578 -1.9570 -0.6319 C 0 0 0
+ -4.8705 -0.6764 -1.7670 N 0 0 0
+ -0.2054 0.7499 0.0000 H 0 0 0
+ -1.1958 0.7318 0.0000 H 0 0 0
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+ 0.7760 -2.1625 0.0000 H 0 0 0
+ 2.9328 -2.3546 0.0000 H 0 0 0
+ -1.5135 -2.1418 0.0000 H 0 0 0
+ -1.4280 2.4390 0.0000 H 0 0 0
+ -2.9877 2.7758 0.0000 H 0 0 0
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+ 18 31 1 0
+ 18 32 1 0
+ 18 33 1 0
+ 19 34 1 0
+ 19 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98451-51-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 0.5138 0.3782 -0.1852 C 0 0 0
+ -0.4326 -0.6184 -0.0482 C 0 0 0
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+ 0.0806 1.8044 -0.4075 C 0 0 0
+ -0.0360 -1.9280 0.1505 C 0 0 0
+ -1.8729 -0.2842 -0.1137 N 0 3 0
+ 2.2602 -1.2533 0.0757 C 0 0 0
+ 2.8249 1.0691 -0.2613 N 0 0 0
+ -0.0758 2.4568 0.8542 O 0 0 0
+ 1.3089 -2.2447 0.2123 C 0 0 0
+ -2.5914 -0.4954 0.8469 O 0 0 0
+ -2.3398 0.2022 -1.1281 O 0 5 0
+ -0.9135 2.0779 0.0000 H 0 0 0
+ -0.6387 1.0658 0.0000 H 0 0 0
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+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+626-17-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.0001 -0.6790 -0.0004 C 0 0 0
+ -1.2051 0.0210 -0.0003 C 0 0 0
+ 1.2051 0.0211 -0.0003 C 0 0 0
+ -1.1975 1.4185 0.0000 C 0 0 0
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+ -0.0001 -1.7243 0.0000 H 0 0 0
+ -2.1006 1.9448 0.0000 H 0 0 0
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+ -0.0001 3.1508 0.0000 H 0 0 0
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+ 4 8 2 0
+ 5 9 3 0
+ 7 10 3 0
+ 6 8 1 0
+ 1 11 1 0
+ 4 12 1 0
+ 6 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+28322-02-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.0972 0.6300 -0.1617 C 0 0 0
+ -1.2670 -0.2794 -0.1012 C 0 0 0
+ -0.5138 1.9383 0.0651 C 0 0 0
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+ -2.0067 1.9080 0.2845 C 0 0 0
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+ -3.6392 -0.1680 0.2670 C 0 0 0
+ -2.5924 -2.2833 -0.1560 C 0 0 0
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+ -0.5062 -2.2344 0.0000 H 0 0 0
+ -1.9259 2.9362 0.0000 H 0 0 0
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+ -2.6500 -3.3130 0.0000 H 0 0 0
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+ -4.6514 -2.0001 0.0000 H 0 0 0
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+ 10 23 1 0
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+ 12 25 1 0
+ 13 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 16 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+22181-94-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 43 1 V2000
+ 3.0051 -0.5057 0.0003 S 0 0 0
+ 1.5053 0.5076 0.0012 C 0 0 0
+ 4.5893 0.2655 0.0012 C 0 0 0
+ 0.2751 -0.4022 0.0002 C 0 0 0
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+ -0.9926 0.4543 0.0009 C 0 0 0
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+ -3.4715 0.3881 0.0006 C 0 0 0
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+ -3.3860 1.5979 0.0018 O 0 0 0
+ -5.8972 0.6183 0.0006 C 0 0 0
+ -7.1088 -0.2778 -0.0003 C 0 0 0
+ -8.3397 0.2577 0.0001 O 0 0 0
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+ -10.1839 -1.3972 0.0000 H 0 0 0
+ -8.7972 -1.3676 0.0000 H 0 0 0
+ -10.1918 1.1137 0.0000 H 0 0 0
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+ -11.3578 -0.6121 0.0000 H 0 0 0
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+ 18 37 1 0
+ 22 38 1 0
+ 22 39 1 0
+ 23 40 1 0
+ 23 41 1 0
+ 23 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+104-28-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 36 1 V2000
+ -2.2151 -0.6923 0.1274 C 0 0 0
+ -3.3300 -1.4748 0.4517 C 0 0 0
+ -2.3881 0.6504 -0.2284 C 0 0 0
+ -0.8674 -1.2771 0.1664 C 0 0 0
+ -4.5894 -0.9208 0.4192 C 0 0 0
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+ -3.2294 -2.4895 0.0000 H 0 0 0
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+ -0.7633 -2.2915 0.0000 H 0 0 0
+ -5.4072 -1.5299 0.0000 H 0 0 0
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+ 18 34 1 0
+ 18 35 1 0
+ 18 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6341-85-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 16 1 V2000
+ 0.5631 0.2585 0.1220 C 0 0 0
+ -0.7716 -0.1895 0.7210 C 0 0 0
+ 1.8405 -0.3825 0.6680 C 0 0 0
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+ 5 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+821-95-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 32 1 V2000
+ 0.0472 -0.3973 0.1373 C 0 0 0
+ -1.2260 0.4394 -0.0036 C 0 0 0
+ 1.2699 0.5202 0.0746 C 0 0 0
+ -2.4487 -0.4782 0.0591 C 0 0 0
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+ 3.7659 0.6011 0.1529 C 0 0 0
+ -4.9447 -0.5591 -0.0191 C 0 0 0
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+ -0.4929 1.3158 0.0000 H 0 0 0
+ -2.0124 1.2684 0.0000 H 0 0 0
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+ 10 31 1 0
+ 11 32 1 0
+ 11 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5694-00-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ 0.6151 0.0552 -0.6980 C 0 0 0
+ -0.7751 0.0007 -0.1190 C 0 0 0
+ 1.5320 0.8317 0.2493 C 0 0 0
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+ -1.4493 1.1423 0.1238 N 0 0 0
+ -1.2874 -1.0704 0.1285 O 0 0 0
+ 0.3435 -0.8528 0.0000 H 0 0 0
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+ -0.9835 1.9677 0.0000 H 0 0 0
+ -2.3970 1.1330 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
+ 2 5 1 0
+ 2 6 2 0
+ 3 4 1 0
+ 1 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+539-21-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 27 1 V2000
+ -1.9143 -0.6873 0.0043 C 0 0 0
+ -1.2714 -2.0037 0.0026 C 0 0 0
+ -1.0957 0.5276 0.0043 C 0 0 0
+ -3.2310 -0.5959 0.0004 N 0 0 0
+ 0.0726 -2.0970 0.0010 C 0 0 0
+ 0.2483 0.4343 0.0028 C 0 0 0
+ -3.8458 0.6630 0.0021 N 0 0 0
+ 0.8911 -0.8820 0.0010 C 0 0 0
+ -5.2187 0.7583 -0.0020 C 0 0 0
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+ -5.8225 1.9947 -0.0004 N 0 0 0
+ -5.9472 -0.3230 -0.0075 N 0 0 0
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+ 4.3353 0.0951 -0.0012 C 0 0 0
+ 4.9267 -1.1159 -0.0024 N 0 0 0
+ 5.2919 1.5149 -0.0012 S 0 0 0
+ -1.8481 -2.8596 0.0000 H 0 0 0
+ -1.5486 1.4550 0.0000 H 0 0 0
+ 0.5255 -3.0244 0.0000 H 0 0 0
+ 0.8250 1.2902 0.0000 H 0 0 0
+ -3.2691 1.5189 0.0000 H 0 0 0
+ -5.2458 2.8506 0.0000 H 0 0 0
+ -6.8521 2.0662 0.0000 H 0 0 0
+ -6.5239 -1.1789 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 15 26 1 0
+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+123-42-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ 1.0960 -0.1489 0.0335 C 0 0 0
+ -0.1539 -0.9994 -0.2020 C 0 0 0
+ 1.1728 0.2471 1.5093 C 0 0 0
+ 2.3402 -0.9555 -0.3436 C 0 0 0
+ 1.0294 1.0290 -0.7729 O 0 0 0
+ -1.3826 -0.1418 -0.0417 C 0 0 0
+ -2.7496 -0.7761 -0.0423 C 0 0 0
+ -1.2718 1.0538 0.0874 O 0 0 0
+ -0.8961 -1.8276 0.0000 H 0 0 0
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+ 1.3845 1.3388 0.0000 H 0 0 0
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+ 1.7352 -1.8886 0.0000 H 0 0 0
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+ -3.2177 0.2327 0.0000 H 0 0 0
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+ 4 15 1 0
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+ 5 17 1 0
+ 7 18 1 0
+ 7 19 1 0
+ 7 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2912-62-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.9327 0.0065 0.2833 C 0 0 0
+ -0.4866 -0.4159 0.5631 C 0 0 0
+ 1.6868 0.5977 1.2793 C 0 0 0
+ 1.4822 -0.2025 -0.9680 C 0 0 0
+ -1.4208 0.3157 -0.3660 C 0 0 0
+ -0.6477 -2.1924 0.3010 Cl 0 0 0
+ 2.9889 0.9853 1.0226 C 0 0 0
+ 2.7839 0.1849 -1.2246 C 0 0 0
+ -1.3079 0.1856 -1.5615 O 0 0 0
+ -2.6592 1.3453 0.2819 Cl 0 0 0
+ 3.5364 0.7815 -0.2300 C 0 0 0
+ -0.3207 0.4584 0.0000 H 0 0 0
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+ 1.4492 -1.0918 0.0000 H 0 0 0
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+ 2 12 1 0
+ 3 13 1 0
+ 4 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+538-41-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 1.7514 0.3040 -0.0014 C 0 0 0
+ 0.4012 0.5050 -0.0016 N 0 0 0
+ 2.6234 1.3981 -0.0014 C 0 0 0
+ 2.2666 -0.9963 0.0046 C 0 0 0
+ -0.4012 -0.5050 -0.0016 N 0 0 0
+ 3.9841 1.1913 -0.0013 C 0 0 0
+ 3.6291 -1.1950 0.0047 C 0 0 0
+ -1.7514 -0.3040 -0.0017 C 0 0 0
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+ -2.2667 0.9963 0.0040 C 0 0 0
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+ -3.9841 -1.1913 -0.0014 C 0 0 0
+ -3.6291 1.1950 0.0043 C 0 0 0
+ -4.4931 0.1043 -0.0011 C 0 0 0
+ -5.8709 0.3094 -0.0008 N 0 0 0
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+ 16 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+67-45-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -0.8070 -0.0374 -0.0012 C 0 0 0
+ -1.9657 0.6619 -0.0003 O 0 0 0
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+ -1.1725 -1.4680 0.0021 C 0 0 0
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+ 7 19 1 0
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+ 16 22 1 0
+ 16 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1007-28-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -2.1159 -0.9560 -0.0004 N 0 0 0
+ -3.3779 -0.2119 0.0014 C 0 0 0
+ -0.9145 -0.2770 0.0012 C 0 0 0
+ -4.5499 -1.1954 -0.0009 C 0 0 0
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+ 11 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+105596-42-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 33 1 V2000
+ -0.1491 0.3445 0.1087 C 0 0 0
+ -1.4013 -0.4167 0.0635 C 0 0 0
+ -0.1293 1.7346 0.2421 C 0 0 0
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+ -2.7398 1.7028 0.2963 C 0 0 0
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+ 14 27 1 0
+ 16 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+72848-48-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.2874 0.4464 -0.0071 C 0 0 0
+ -0.9453 -0.9812 -0.0054 C 0 0 0
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+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106-24-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ 1.6817 -1.0532 0.2429 C 0 0 0
+ 0.2636 -1.2231 0.7239 C 0 0 0
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+ 11 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+122-62-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 80 79 1 V2000
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+ 30 80 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+21314-05-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.8322 -0.7283 0.1590 N 0 0 0
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+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+589-18-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.8603 -0.2019 -0.2601 C 0 0 0
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+ 9 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+994-05-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 0.0280 -0.4062 -0.0037 C 0 0 0
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+ 1.8934 -0.0876 0.0000 H 0 0 0
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+ 2 9 1 0
+ 4 10 1 0
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+ 4 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+ 7 20 1 0
+ 7 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95-50-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ 0.1417 0.6922 0.0028 C 0 0 0
+ 0.1417 -0.6922 0.0003 C 0 0 0
+ 1.3403 1.3831 0.0028 C 0 0 0
+ -1.3614 1.5607 -0.0015 Cl 0 0 0
+ 1.3402 -1.3832 -0.0021 C 0 0 0
+ -1.3615 -1.5607 0.0008 Cl 0 0 0
+ 2.5367 0.6913 0.0004 C 0 0 0
+ 2.5367 -0.6913 -0.0021 C 0 0 0
+ 1.3410 2.4207 0.0000 H 0 0 0
+ 1.3409 -2.4208 0.0000 H 0 0 0
+ 3.4354 1.2098 0.0000 H 0 0 0
+ 3.4355 -1.2098 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 5 8 2 0
+ 7 8 1 0
+ 3 9 1 0
+ 5 10 1 0
+ 7 11 1 0
+ 8 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1148-79-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ 1.1562 0.7314 -0.0035 C 0 0 0
+ 0.0001 0.0842 -0.0037 N 0 0 0
+ 1.1911 2.1250 -0.0006 C 0 0 0
+ 2.4268 -0.0350 -0.0002 C 0 0 0
+ -1.1563 0.7315 -0.0012 C 0 0 0
+ 0.0001 2.8322 0.0021 C 0 0 0
+ 2.3934 -1.4272 0.0027 C 0 0 0
+ 3.5851 0.6118 -0.0054 N 0 0 0
+ -1.1912 2.1247 0.0014 C 0 0 0
+ -2.4268 -0.0349 -0.0015 C 0 0 0
+ 3.5873 -2.1289 0.0058 C 0 0 0
+ 4.7347 -0.0306 -0.0027 C 0 0 0
+ -2.3934 -1.4272 -0.0045 C 0 0 0
+ -3.5852 0.6118 0.0065 N 0 0 0
+ 4.7756 -1.4135 0.0059 C 0 0 0
+ -3.5872 -2.1289 -0.0048 C 0 0 0
+ -4.7347 -0.0306 0.0065 C 0 0 0
+ -4.7756 -1.4135 -0.0021 C 0 0 0
+ 2.1002 2.6275 0.0000 H 0 0 0
+ 0.0001 3.8709 0.0000 H 0 0 0
+ 1.4857 -1.9322 0.0000 H 0 0 0
+ -2.1003 2.6272 0.0000 H 0 0 0
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+ -1.4857 -1.9322 0.0000 H 0 0 0
+ 5.6874 -1.9112 0.0000 H 0 0 0
+ -3.5926 -3.1676 0.0000 H 0 0 0
+ -5.6228 0.5082 0.0000 H 0 0 0
+ -5.6873 -1.9112 0.0000 H 0 0 0
+ 2 1 2 0
+ 3 1 1 0
+ 4 1 1 0
+ 5 2 1 0
+ 6 3 2 0
+ 7 4 2 0
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+ 11 7 1 0
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+ 14 10 1 0
+ 15 11 2 0
+ 16 13 1 0
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+ 6 20 1 0
+ 7 21 1 0
+ 9 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+612-83-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.7058 -0.2276 0.2666 C 0 0 0
+ -0.7058 0.2277 0.2665 C 0 0 0
+ 1.7185 0.6382 -0.1433 C 0 0 0
+ 1.0223 -1.5202 0.6822 C 0 0 0
+ -1.7185 -0.6381 -0.1435 C 0 0 0
+ -1.0223 1.5204 0.6819 C 0 0 0
+ 3.0309 0.2125 -0.1419 C 0 0 0
+ 2.3351 -1.9418 0.6821 C 0 0 0
+ -3.0309 -0.2124 -0.1423 C 0 0 0
+ -2.3351 1.9419 0.6816 C 0 0 0
+ 3.3432 -1.0793 0.2682 C 0 0 0
+ 4.2930 1.2895 -0.6527 Cl 0 0 0
+ -3.3432 1.0793 0.2680 C 0 0 0
+ -4.2929 -1.2896 -0.6527 Cl 0 0 0
+ 4.6725 -1.5089 0.2686 N 0 0 0
+ -4.6726 1.5086 0.2691 N 0 0 0
+ 1.5163 1.6523 0.0000 H 0 0 0
+ 0.2657 -2.2252 0.0000 H 0 0 0
+ -1.5163 -1.6522 0.0000 H 0 0 0
+ -0.2657 2.2254 0.0000 H 0 0 0
+ 2.5390 -2.9556 0.0000 H 0 0 0
+ -2.5391 2.9557 0.0000 H 0 0 0
+ 4.8891 -2.5201 0.0000 H 0 0 0
+ 5.4399 -0.8157 0.0000 H 0 0 0
+ -4.8894 2.5197 0.0000 H 0 0 0
+ -5.4398 0.8153 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 4 8 2 0
+ 5 9 1 0
+ 6 10 2 0
+ 7 11 2 0
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+ 11 15 1 0
+ 13 16 1 0
+ 8 11 1 0
+ 10 13 1 0
+ 3 17 1 0
+ 4 18 1 0
+ 5 19 1 0
+ 6 20 1 0
+ 8 21 1 0
+ 10 22 1 0
+ 15 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+114451-08-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -0.2258 -0.1908 -0.0124 C 0 0 0
+ -1.6615 -0.4554 -0.0292 C 0 0 0
+ 0.2094 1.1367 0.0544 C 0 0 0
+ 0.8704 -0.9709 -0.0428 N 0 0 0
+ -2.5612 0.6360 0.0225 C 0 0 0
+ -2.1695 -1.7591 -0.0955 C 0 0 0
+ 1.5880 1.0835 0.0558 N 0 0 0
+ -0.7178 2.1818 0.1040 C 0 0 0
+ 1.9399 -0.2273 -0.0057 C 0 0 0
+ -2.0533 1.9487 0.0888 C 0 0 0
+ -3.8780 0.4088 0.0075 N 0 0 0
+ -3.5284 -1.9234 -0.1075 C 0 0 0
+ 2.5019 2.2270 0.1145 C 0 0 0
+ 3.3303 -0.7351 -0.0223 N 0 3 0
+ -4.3601 -0.8096 -0.0545 C 0 0 0
+ 4.1293 -0.2964 -0.8301 O 0 0 0
+ 3.6753 -1.5917 0.7719 O 0 5 0
+ -1.5353 -2.5767 0.0000 H 0 0 0
+ -0.3765 3.1586 0.0000 H 0 0 0
+ -2.7097 2.7486 0.0000 H 0 0 0
+ -3.9357 -2.8746 0.0000 H 0 0 0
+ 3.3102 1.5810 0.0000 H 0 0 0
+ 3.1479 3.0353 0.0000 H 0 0 0
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+ -5.3858 -0.9461 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
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+ 3 7 1 0
+ 3 8 1 0
+ 4 9 2 0
+ 5 10 1 0
+ 5 11 1 0
+ 6 12 2 0
+ 7 13 1 0
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+ 6 18 1 0
+ 8 19 1 0
+ 10 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+51042-51-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ -2.0374 -0.5085 -0.0018 C 0 0 0
+ -3.0478 0.4570 -0.0008 C 0 0 0
+ -0.6216 -0.0986 -0.0009 C 0 0 0
+ -2.3757 -1.8640 0.0021 C 0 0 0
+ -4.3703 0.0660 -0.0012 C 0 0 0
+ 0.3464 -1.0287 -0.0019 C 0 0 0
+ -3.7029 -2.2401 0.0069 C 0 0 0
+ -4.6979 -1.2787 -0.0026 C 0 0 0
+ -5.4420 1.0870 0.0004 N 0 3 0
+ 1.7622 -0.6188 -0.0009 C 0 0 0
+ -6.6105 0.7433 0.0000 O 0 0 0
+ -5.1553 2.2708 0.0020 O 0 5 0
+ 2.7727 -1.5843 -0.0019 C 0 0 0
+ 2.1006 0.7367 -0.0048 C 0 0 0
+ 4.0951 -1.1933 -0.0010 C 0 0 0
+ 3.4277 1.1128 -0.0038 C 0 0 0
+ 4.4227 0.1513 0.0010 C 0 0 0
+ 5.8446 0.5630 0.0020 N 0 3 0
+ 6.1363 1.7455 0.0037 O 0 0 0
+ 6.7229 -0.2809 0.0011 O 0 5 0
+ -2.8035 1.4656 0.0000 H 0 0 0
+ -0.3731 0.9090 0.0000 H 0 0 0
+ -1.6304 -2.5861 0.0000 H 0 0 0
+ 0.0979 -2.0363 0.0000 H 0 0 0
+ -3.9557 -3.2466 0.0000 H 0 0 0
+ -5.6947 -1.5673 0.0000 H 0 0 0
+ 2.5285 -2.5929 0.0000 H 0 0 0
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+ 4.8465 -1.9091 0.0000 H 0 0 0
+ 3.6805 2.1193 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 2 0
+ 3 6 2 0
+ 4 7 1 0
+ 5 8 1 0
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+ 14 16 1 0
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+ 7 8 2 0
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+ 3 22 1 0
+ 4 23 1 0
+ 6 24 1 0
+ 7 25 1 0
+ 8 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+34331-95-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.4844 1.2045 0.4074 C 0 0 0
+ -0.1763 -0.0007 0.6391 C 0 0 0
+ 1.8679 1.2060 -0.0786 C 0 0 0
+ -0.1583 2.4419 0.6273 C 0 0 0
+ 0.4863 -1.2042 0.4059 C 0 0 0
+ -1.5980 -0.0023 1.1390 C 0 0 0
+ 2.5310 0.0022 -0.3109 C 0 0 0
+ 2.5068 2.4445 -0.3031 C 0 0 0
+ 0.5142 3.5972 0.3912 C 0 0 0
+ 1.8701 -1.2026 -0.0801 C 0 0 0
+ -0.1521 -2.4431 0.6303 C 0 0 0
+ -2.8310 -0.0020 -0.3923 Br 0 0 0
+ 3.9528 0.0037 -0.8104 C 0 0 0
+ 1.8324 3.5985 -0.0663 C 0 0 0
+ 2.5114 -2.4399 -0.3053 C 0 0 0
+ 0.5227 -3.5968 0.3933 C 0 0 0
+ 1.8392 -3.5953 -0.0691 C 0 0 0
+ -1.1888 2.4667 0.0000 H 0 0 0
+ -2.1132 -0.8951 0.0000 H 0 0 0
+ -1.0820 -0.8946 0.0000 H 0 0 0
+ 3.5372 2.4716 0.0000 H 0 0 0
+ 0.0000 4.4905 0.0000 H 0 0 0
+ -1.1825 -2.4706 0.0000 H 0 0 0
+ 3.9539 -1.0271 0.0000 H 0 0 0
+ 4.9836 0.0048 0.0000 H 0 0 0
+ 3.9517 1.0345 0.0000 H 0 0 0
+ 2.3450 4.4928 0.0000 H 0 0 0
+ 3.5419 -2.4650 0.0000 H 0 0 0
+ 0.0103 -4.4912 0.0000 H 0 0 0
+ 2.3536 -4.4885 0.0000 H 0 0 0
+ 1 2 1 0
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+ 11 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+65-85-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.1252 -0.0182 0.0033 C 0 0 0
+ 0.6000 -1.2116 0.0029 C 0 0 0
+ 0.5518 1.2027 0.0009 C 0 0 0
+ -1.6022 -0.0476 0.0000 C 0 0 0
+ 1.9788 -1.1770 0.0002 C 0 0 0
+ 1.9313 1.2228 -0.0018 C 0 0 0
+ -2.2988 1.1055 0.0004 O 0 0 0
+ -2.1885 -1.1114 -0.0030 O 0 0 0
+ 2.6436 0.0368 -0.0022 C 0 0 0
+ 0.1027 -2.1223 0.0000 H 0 0 0
+ 0.0187 2.0929 0.0000 H 0 0 0
+ 2.5188 -2.0630 0.0000 H 0 0 0
+ 2.4357 2.1295 0.0000 H 0 0 0
+ -2.8353 1.9936 0.0000 H 0 0 0
+ 3.6810 0.0574 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
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+ 2 5 2 0
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+ 5 9 1 0
+ 6 9 2 0
+ 2 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+94-70-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.1297 -0.0450 -0.0022 C 0 0 0
+ -0.9398 -0.9378 -0.0004 C 0 0 0
+ -0.1111 1.3189 -0.0020 C 0 0 0
+ 1.4073 -0.5117 0.0014 O 0 0 0
+ -2.2406 -0.4559 0.0017 C 0 0 0
+ -0.7024 -2.3172 -0.0011 N 0 0 0
+ -1.4105 1.7920 0.0000 C 0 0 0
+ 2.2646 0.6316 -0.0017 C 0 0 0
+ -2.4725 0.9067 0.0019 C 0 0 0
+ 3.7246 0.1741 0.0022 C 0 0 0
+ 0.6852 1.9872 0.0000 H 0 0 0
+ -3.0408 -1.1195 0.0000 H 0 0 0
+ -1.5015 -2.9822 0.0000 H 0 0 0
+ 0.2730 -2.6768 0.0000 H 0 0 0
+ -1.5893 2.8161 0.0000 H 0 0 0
+ 2.6856 1.5821 0.0000 H 0 0 0
+ 1.3677 1.1573 0.0000 H 0 0 0
+ -3.4477 1.2667 0.0000 H 0 0 0
+ 3.4137 -0.8179 0.0000 H 0 0 0
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+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1520-21-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -2.4834 0.4531 -0.0001 C 0 0 0
+ -3.2905 -0.5991 -0.0020 C 0 0 0
+ -1.0185 0.2604 -0.0008 C 0 0 0
+ -0.1676 1.3669 0.0013 C 0 0 0
+ -0.4825 -1.0289 0.0022 C 0 0 0
+ 1.1984 1.1840 0.0010 C 0 0 0
+ 0.8840 -1.2054 0.0020 C 0 0 0
+ 1.7291 -0.1010 -0.0013 C 0 0 0
+ 3.1126 -0.2829 -0.0020 N 0 0 0
+ -2.8827 1.4166 0.0000 H 0 0 0
+ -4.3246 -0.4631 0.0000 H 0 0 0
+ -2.8912 -1.5626 0.0000 H 0 0 0
+ -0.5652 2.3311 0.0000 H 0 0 0
+ -1.1159 -1.8575 0.0000 H 0 0 0
+ 1.8347 2.0104 0.0000 H 0 0 0
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+ 3.5119 -1.2464 0.0000 H 0 0 0
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+ 2 1 2 0
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+ 2 11 1 0
+ 2 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+95-69-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -1.2215 0.8139 0.0018 C 0 0 0
+ -1.7426 -0.4734 0.0004 C 0 0 0
+ 0.1467 1.0037 0.0017 C 0 0 0
+ -2.1479 2.0025 -0.0028 C 0 0 0
+ -0.8857 -1.5668 -0.0011 C 0 0 0
+ -3.1264 -0.6684 0.0010 N 0 0 0
+ 0.9978 -0.0871 0.0001 C 0 0 0
+ 0.4812 -1.3711 -0.0013 C 0 0 0
+ 2.7168 0.1552 0.0000 Cl 0 0 0
+ 0.5381 1.9690 0.0000 H 0 0 0
+ -1.3264 2.6428 0.0000 H 0 0 0
+ -2.7882 2.8240 0.0000 H 0 0 0
+ -2.9694 1.3622 0.0000 H 0 0 0
+ -1.2739 -2.5333 0.0000 H 0 0 0
+ -3.7680 0.1521 0.0000 H 0 0 0
+ -3.5162 -1.6343 0.0000 H 0 0 0
+ 1.1241 -2.1906 0.0000 H 0 0 0
+ 1 2 2 0
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+ 3 7 2 0
+ 5 8 2 0
+ 7 9 1 0
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+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88020-91-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ -0.1961 0.6039 -0.0663 C 0 0 0
+ -0.0055 -0.6741 -0.1172 C 0 0 0
+ 1.0728 1.3219 0.0453 C 0 0 0
+ -1.4840 1.2854 -0.1164 C 0 0 0
+ 1.4450 -0.9086 -0.0409 C 0 0 0
+ -1.2159 -1.5100 -0.2312 C 0 0 0
+ 2.0826 0.2525 0.0545 C 0 0 0
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+ -2.5602 0.5436 -0.2228 C 0 0 0
+ -1.4447 2.7558 -0.0419 C 0 0 0
+ 2.2261 -2.1596 -0.0554 C 0 0 0
+ -2.4004 -0.9264 -0.2741 C 0 0 0
+ 3.5505 0.2810 0.1455 C 0 0 0
+ -0.2679 3.3467 0.0620 C 0 0 0
+ 3.5371 -2.1292 0.0255 C 0 0 0
+ -3.6314 -1.7879 -0.3903 C 0 0 0
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+ -4.4770 -1.5651 0.7399 O 0 0 0
+ -1.1358 -2.6005 0.0000 H 0 0 0
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+ -3.5543 0.9989 0.0000 H 0 0 0
+ -2.3676 3.3423 0.0000 H 0 0 0
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+ -0.2437 4.4399 0.0000 H 0 0 0
+ 4.1064 -3.0628 0.0000 H 0 0 0
+ -4.1478 -2.7518 0.0000 H 0 0 0
+ -2.8137 -2.5138 0.0000 H 0 0 0
+ 5.3329 -0.8102 0.0000 H 0 0 0
+ -5.5344 -1.2865 0.0000 H 0 0 0
+ 1 2 2 0
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+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+98025-31-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ -2.8865 -0.7102 0.1840 C 0 0 2
+ -4.0897 0.1955 0.1284 C 0 0 0
+ -1.6113 0.1292 0.0832 C 0 0 0
+ -2.9369 -1.6605 -0.9350 N 0 0 0
+ -4.6017 0.7017 1.2613 O 0 0 0
+ -4.5936 0.4660 -0.9359 O 0 0 0
+ -0.1630 -0.9609 0.1501 S 0 0 0
+ 1.1255 0.2336 0.0174 C 0 0 0
+ 2.3907 -0.1542 0.0258 C 0 0 0
+ 0.7352 1.9192 -0.1242 Cl 0 0 0
+ 3.6602 1.0226 -0.1049 Cl 0 0 0
+ 2.7810 -1.8399 0.1674 Cl 0 0 0
+ -1.8933 -1.2799 0.0000 H 0 0 0
+ -0.8227 0.9594 0.0000 H 0 0 0
+ -2.3460 1.0074 0.0000 H 0 0 0
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+ 9 12 1 0
+ 1 13 1 0
+ 3 14 1 0
+ 3 15 1 0
+ 4 16 1 0
+ 4 17 1 0
+ 5 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+67411-86-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ 0.3817 0.1322 0.0026 C 0 0 0
+ -0.4693 -0.9890 0.0009 C 0 0 0
+ 1.8290 -0.0891 0.0018 C 0 0 0
+ -0.1574 1.4306 -0.0009 C 0 0 0
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+ -1.4938 1.6404 -0.0066 C 0 0 0
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+ -2.4025 0.5606 0.0031 C 0 0 0
+ -2.8187 -1.8351 -0.0012 C 0 0 0
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+ 0.0097 3.8224 -0.0027 O 0 0 0
+ -3.7885 0.7816 0.0032 C 0 0 0
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+ -4.8390 -2.3906 0.0000 H 0 0 0
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+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+71422-67-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 45 1 V2000
+ -1.6054 -1.2920 -0.1625 C 0 0 0
+ -2.8453 -1.7344 -0.5039 O 0 0 0
+ -1.1302 -1.4859 1.1269 C 0 0 0
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+ -5.6601 -2.3854 -1.1467 Cl 0 0 0
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+ -6.3237 2.4951 0.5968 C 0 0 0
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+ 34 43 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+580-22-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ -0.2560 0.5924 -0.0029 C 0 0 0
+ -0.5234 -0.7984 -0.0009 C 0 0 0
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+ -1.3329 1.4955 0.0003 C 0 0 0
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+ -2.6100 1.0242 0.0051 C 0 0 0
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+ -2.8706 -0.3441 -0.0025 C 0 0 0
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+ -2.0596 -2.2706 0.0000 H 0 0 0
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+ 10 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+69304-47-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 2.8260 -0.5596 0.3736 C 0 0 2
+ 1.4478 -1.0488 0.2867 N 0 0 0
+ 2.8173 0.8555 0.6620 O 0 0 0
+ 3.5020 -0.6762 -1.0106 C 0 0 0
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+ 0.4263 -0.1508 0.1641 C 0 0 0
+ 4.1004 1.3432 0.2132 C 0 0 1
+ 4.3597 0.6045 -1.1185 C 0 0 1
+ -0.0283 -2.8760 0.2591 N 0 0 0
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+ 16 31 1 0
+ 18 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2747-04-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ -0.2506 0.2070 -0.2605 C 0 0 0
+ -1.0259 -0.9671 -0.2614 C 0 0 0
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+ -5.1348 0.5080 0.3763 C 0 0 0
+ -6.6330 0.4824 0.2161 C 0 0 0
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+ 16 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+85-98-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 41 1 V2000
+ -1.0198 1.0633 -0.3000 N 0 0 0
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+ 0.0717 1.3398 0.4406 C 0 0 0
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+ 20 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+103-84-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 0.2329 0.3603 -0.2733 C 0 0 0
+ 0.6680 -0.9275 -0.5563 C 0 0 0
+ 1.1279 1.2989 0.2239 C 0 0 0
+ -1.1029 0.7135 -0.4940 N 0 0 0
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+ 9 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+544-16-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ -0.1675 -0.5868 0.0000 C 0 0 0
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+ 6 15 1 0
+ 6 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+563-04-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 49 1 V2000
+ 0.1683 -1.3288 -0.1610 P 0 0 0
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+ 23 40 1 0
+ 23 41 1 0
+ 23 42 1 0
+ 24 43 1 0
+ 25 44 1 0
+ 25 45 1 0
+ 25 46 1 0
+ 26 47 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+586-78-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.9399 0.0001 -0.0008 C 0 0 0
+ -3.4199 0.0001 -0.0009 N 0 3 0
+ -1.2490 1.1972 0.0011 C 0 0 0
+ -1.2488 -1.1975 0.0031 C 0 0 0
+ -4.0289 -1.0548 -0.0026 O 0 0 0
+ -4.0289 1.0549 0.0007 O 0 5 0
+ 0.1334 1.1977 0.0012 C 0 0 0
+ 0.1332 -1.1980 0.0032 C 0 0 0
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+ 2.7162 0.0000 -0.0005 Br 0 0 0
+ -1.7677 2.0951 0.0000 H 0 0 0
+ -1.7675 -2.0953 0.0000 H 0 0 0
+ 0.6516 2.0958 0.0000 H 0 0 0
+ 0.6514 -2.0961 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 4 8 2 0
+ 7 9 2 0
+ 9 10 1 0
+ 8 9 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+42373-04-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 45 1 V2000
+ -1.3994 0.7154 0.1854 C 0 0 0
+ -2.4739 1.5550 -0.1206 C 0 0 0
+ -0.2929 1.6000 0.5966 C 0 0 0
+ -1.3800 -0.6241 0.1234 N 0 0 0
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+ -2.0954 2.8499 0.0745 N 0 0 0
+ -0.7848 2.9117 0.5074 C 0 0 0
+ 1.0167 1.3710 1.0125 C 0 0 0
+ -0.3082 -1.2690 0.4385 N 0 0 0
+ -4.8812 1.0879 0.3084 C 0 0 0
+ -3.9909 0.7185 -1.9088 C 0 0 0
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+ -5.2365 0.3051 -2.3313 C 0 0 0
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+ -1.5604 -3.6989 -0.0839 S 0 0 0
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+ 25 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+155379-83-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -0.4963 -0.0222 0.0029 C 0 0 0
+ 0.2408 -1.1897 0.0016 C 0 0 0
+ 0.1500 1.2071 0.0022 C 0 0 0
+ -1.9751 -0.0807 -0.0012 N 0 3 0
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+ -0.4605 -2.5235 0.0028 C 0 0 0
+ 1.5373 1.2620 0.0002 C 0 0 0
+ -0.5974 2.3909 0.0031 N 0 0 0
+ -2.5864 -0.1077 1.0520 O 0 0 0
+ -2.5809 -0.1018 -1.0576 O 0 5 0
+ 2.2747 0.0941 -0.0010 C 0 0 0
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+ -1.3825 -2.0387 0.0000 H 0 0 0
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+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57470-96-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 54 1 V2000
+ -0.1468 -0.5215 -0.3210 C 0 0 0
+ -1.2889 -1.3381 -0.3267 C 0 0 0
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+ 25 53 1 0
+ 25 54 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+518-83-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.7620 0.6152 0.0741 C 0 0 0
+ -0.7741 -0.7948 0.0836 C 0 0 0
+ 0.5173 1.3351 0.1937 C 0 0 0
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+ -1.9619 2.6744 -0.0644 O 0 0 0
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+ 17 25 1 0
+ 18 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3524-68-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 38 1 V2000
+ 0.0000 -0.8041 -0.2821 C 0 0 0
+ -1.2493 -0.9632 0.5867 C 0 0 0
+ 0.0000 0.5839 -0.9259 C 0 0 0
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+ 21 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+634-90-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -0.8669 -0.0001 0.0018 C 0 0 0
+ -0.1746 -1.1987 0.0011 C 0 0 0
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+ -2.6029 0.0000 -0.0041 Cl 0 0 0
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+ 2 6 1 0
+ 3 7 2 0
+ 3 8 1 0
+ 5 9 2 0
+ 9 10 1 0
+ 7 9 1 0
+ 5 11 1 0
+ 7 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4651-67-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 66 69 1 V2000
+ -0.0892 -2.9562 -0.0914 C 0 0 0
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+ 28 66 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+159092-81-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.7761 -0.3321 0.0019 C 0 0 0
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+ 12 29 1 0
+ 14 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98644-23-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 45 1 V2000
+ 0.2995 -1.4995 0.0353 C 0 0 0
+ -0.8812 -0.7743 -0.4371 C 0 0 0
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+ 26 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+68641-49-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ 1.4719 -0.0173 0.0539 N 0 0 0
+ 0.0469 0.7429 0.3383 P 0 0 0
+ 1.7228 -1.3137 0.2826 C 0 0 0
+ 2.6811 0.6111 -0.4997 C 0 0 0
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+ 15 22 1 0
+ 15 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+107534-94-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 83 87 1 V2000
+ 6.6000 0.4949 -0.3403 C 0 0 1
+ 6.2293 -0.1111 1.0262 C 0 0 2
+ 7.9064 -0.1515 -0.8142 C 0 0 2
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+ 37 83 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+142-09-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 29 1 V2000
+ -1.1536 -0.2405 0.0000 O 0 0 0
+ -2.3593 0.3624 0.0000 C 0 0 0
+ 0.0581 0.5596 0.0000 C 0 0 0
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+ 12 29 1 0
+ 12 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5405-53-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 0.7419 -0.5879 -0.0011 C 0 0 0
+ -0.7420 -0.5880 -0.0007 C 0 0 0
+ 1.2055 0.7246 -0.0005 C 0 0 0
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+ -4.9185 0.2166 0.0001 N 0 3 0
+ 5.7160 -0.7038 -0.0008 O 0 0 0
+ 5.3169 1.3677 0.0001 O 0 5 0
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+ -5.3169 1.3676 0.0012 O 0 5 0
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+ 10 26 1 0
+ 11 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6943-00-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -1.9173 -2.2260 -0.3370 O 0 0 0
+ -2.3683 -1.1135 -0.1679 C 0 0 0
+ -1.6438 -0.0004 0.0006 N 0 0 0
+ -3.8393 -0.7620 -0.1203 C 0 0 0
+ -2.3683 1.1127 0.1695 C 0 0 0
+ -0.2414 -0.0003 0.0001 C 0 0 0
+ -3.8393 0.7624 0.1136 C 0 0 0
+ -1.9173 2.2252 0.3383 O 0 0 0
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+ 1.8348 1.0262 -0.6200 C 0 0 0
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+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+928-51-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 1.3868 -0.4385 0.0000 C 0 0 0
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+ 4 14 1 0
+ 5 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+548-93-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.5253 -0.3564 -0.0522 C 0 0 0
+ -0.4767 0.6202 0.0463 C 0 0 0
+ 1.9450 0.0359 -0.0474 C 0 0 0
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+ -1.1597 -2.0686 -0.1477 C 0 0 0
+ -2.1506 -1.1032 -0.0620 C 0 0 0
+ -2.7946 1.1754 0.1361 O 0 0 0
+ 0.9054 -2.4360 0.0000 H 0 0 0
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+ 3.6893 -0.6835 0.0000 H 0 0 0
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+ 9 10 2 0
+ 4 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+19406-51-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 1.1984 0.0829 0.0016 C 0 0 0
+ 0.0002 -0.6057 -0.0390 C 0 0 0
+ 1.2020 1.4616 0.0853 C 0 0 0
+ 2.4789 -0.6585 -0.0386 N 0 3 0
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+ -1.2022 1.4612 0.0879 C 0 0 0
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+ -3.2092 -0.5566 -1.0081 O 0 0 0
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+ 12 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+126-73-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 43 1 V2000
+ -0.0035 -0.6995 -0.2044 P 0 0 0
+ -1.3174 -0.8438 0.7148 O 0 0 0
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+ 17 44 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+542-56-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ -0.4701 -0.6873 -0.2128 C 0 0 0
+ -1.6918 0.0345 0.3594 C 0 0 0
+ 0.7345 0.0374 0.1509 O 0 0 0
+ -1.7587 1.4532 -0.2095 C 0 0 0
+ -2.9610 -0.7291 -0.0238 C 0 0 0
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+ -1.1516 -1.4983 0.0000 H 0 0 0
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+ -0.7844 0.5811 0.0000 H 0 0 0
+ -0.7006 1.5031 0.0000 H 0 0 0
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+ 1 9 1 0
+ 2 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+611-35-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -2.4716 0.9262 -0.0003 Cl 0 0 0
+ -1.1574 -0.2081 -0.0015 C 0 0 0
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+ 9 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+48134-75-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 0.3194 -0.0001 -0.0016 C 0 0 0
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+ 1.0377 1.1241 -0.4191 C 0 0 0
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+ 13 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+120-36-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 0.1886 -0.0303 0.7097 C 0 0 0
+ -0.5725 -1.0361 0.1302 C 0 0 0
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+ -0.3699 1.2201 0.9296 C 0 0 0
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+ 13 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1937-35-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 71 76 1 V2000
+ -7.6698 -0.6552 -0.1492 C 0 0 0
+ -9.0518 -0.9303 -0.0193 C 0 0 0
+ -6.7185 -1.7644 -0.0942 C 0 0 0
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+ 47 71 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105837-00-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.1479 0.1680 -0.0068 C 0 0 0
+ -1.1479 -1.3000 -0.0034 C 0 0 0
+ -0.0001 0.8368 -0.0067 N 0 0 0
+ -2.3864 0.8456 -0.0042 C 0 0 0
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+ 13 25 1 0
+ 17 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+191-07-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 42 1 V2000
+ -0.4799 1.3252 0.0022 C 0 0 0
+ -1.3878 0.2472 0.0018 C 0 0 0
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+ 19 31 1 0
+ 20 32 1 0
+ 21 33 1 0
+ 22 34 1 0
+ 23 35 1 0
+ 24 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+19246-18-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 0.1637 -0.8283 0.0151 C 0 0 0
+ -0.9427 -0.0743 0.1697 N 0 0 0
+ 1.5031 -0.3013 0.4614 C 0 0 2
+ 0.0805 -1.9330 -0.4785 O 0 0 0
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+ -3.3089 0.4425 0.0181 C 0 0 0
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+ -4.5885 0.1890 -0.2982 O 0 0 0
+ -3.0102 1.4958 0.5292 O 0 0 0
+ -0.8283 0.9461 0.0000 H 0 0 0
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+ -3.0562 -1.2159 0.0000 H 0 0 0
+ -1.7370 -1.4791 0.0000 H 0 0 0
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+ 6 16 1 0
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+ 9 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99-61-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.8776 0.1586 -0.0034 C 0 0 0
+ -0.1989 -0.7028 -0.0033 C 0 0 0
+ 0.6731 1.5276 -0.0009 C 0 0 0
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+ -3.7816 -0.6547 0.0013 O 0 0 0
+ -0.0441 -1.7291 0.0000 H 0 0 0
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+ -0.7568 3.0703 0.0000 H 0 0 0
+ -2.6611 1.5820 0.0000 H 0 0 0
+ -2.5046 -2.1295 0.0000 H 0 0 0
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+ 6 9 1 0
+ 2 12 1 0
+ 3 13 1 0
+ 6 14 1 0
+ 9 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3048-12-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -1.0735 0.5534 0.3695 C 0 0 0
+ -1.7419 -0.4923 -0.3388 O 0 0 0
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+ -3.0755 -0.2739 -0.1952 C 0 0 0
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+ 12 27 1 0
+ 14 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+124489-20-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 1.0172 0.3374 -0.0537 C 0 0 0
+ 1.3925 -0.9970 0.1270 C 0 0 0
+ 2.1824 1.0954 -0.1562 N 0 0 0
+ -0.3282 0.6675 -0.0933 C 0 0 0
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+ -3.2150 1.0775 0.6444 C 0 0 0
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+ -5.6001 -1.4473 0.0000 H 0 0 0
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+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2880-58-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -1.9739 -0.8996 -0.0001 O 0 0 0
+ -1.7312 -2.3079 -0.0020 C 0 0 0
+ -0.7634 -0.2941 -0.0014 C 0 0 0
+ -0.6724 1.1877 0.0001 C 0 0 0
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+ 5 14 1 0
+ 7 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+107673-64-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ -1.0137 0.8538 0.0027 C 0 0 0
+ -0.3098 -0.4156 0.0019 C 0 0 0
+ -0.1217 1.9254 0.0023 C 0 0 0
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+ -0.6783 3.1973 0.0027 C 0 0 0
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+ 21 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6548-29-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 82 83 1 V2000
+ -8.5798 4.6949 -0.4470 C 0 0 0
+ -9.6343 5.6392 -0.4817 C 0 0 0
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+ 52 81 1 0
+ 56 82 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+109-55-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ -0.4057 -0.6089 0.1628 C 0 0 0
+ -1.6052 0.0438 -0.3784 N 0 0 0
+ 0.8372 0.1769 -0.2598 C 0 0 0
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+ 7 20 1 0
+ 7 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6483-86-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -2.3352 -0.2653 -0.0161 C 0 0 0
+ -1.7947 -1.5635 -0.0221 C 0 0 0
+ -1.4388 0.9096 0.0073 C 0 0 0
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+ -4.0171 -2.4760 -0.0603 C 0 0 0
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+ 6 24 1 0
+ 9 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 17 28 1 0
+ 18 29 1 0
+ 21 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+334-22-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.0000 -0.7495 0.0000 N 0 0 0
+ -1.1786 0.1274 0.0000 C 0 0 0
+ 1.1786 0.1274 0.0000 C 0 0 0
+ -2.4488 -0.7255 0.0000 C 0 0 0
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+ 3 11 1 0
+ 3 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+696-54-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.0464 -0.2863 0.0029 C 0 0 0
+ 1.0080 -1.3033 0.0012 C 0 0 0
+ 0.4899 1.0416 0.0020 C 0 0 0
+ -1.3961 -0.6051 -0.0005 C 0 0 0
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+ 5 13 1 0
+ 6 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1877-73-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 0.8131 -0.5357 -0.5842 C 0 0 0
+ -0.2739 0.3139 -0.4935 C 0 0 0
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+ 7 8 2 0
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+ 3 16 1 0
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+ 8 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+24961-39-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ 1.4189 0.6469 -0.0694 C 0 0 0
+ 0.4234 -0.3298 -0.5147 C 0 0 0
+ 2.8173 0.2145 0.0682 C 0 0 0
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+ 20 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1675-54-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 52 1 V2000
+ 0.0336 2.7487 -0.2640 C 0 0 0
+ -0.1579 3.3152 -1.6723 C 0 0 0
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+ 24 49 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+140-49-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -2.0023 0.4148 -0.3914 C 0 0 0
+ -1.5122 -0.8745 -0.5800 C 0 0 0
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+ 12 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+54779-53-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 38 1 V2000
+ 0.2469 0.1326 0.0032 C 0 0 0
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+ 18 34 1 0
+ 20 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+139-65-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 1.3264 0.8544 0.0071 C 0 0 0
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+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2371-42-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 0.0469 -0.1671 -0.7941 C 0 0 2
+ -1.0860 -0.5530 0.2208 C 0 0 0
+ 1.2290 0.1117 0.1831 C 0 0 2
+ -0.4265 1.2525 -1.2311 C 0 0 0
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+ 12 31 1 0
+ 12 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+603-34-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ 0.0007 -0.0001 -0.0043 N 0 0 0
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+ -0.0372 -5.2006 0.0000 H 0 0 0
+ 1 2 1 0
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+ 14 29 1 0
+ 15 30 1 0
+ 16 31 1 0
+ 17 32 1 0
+ 18 33 1 0
+ 19 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+88741-67-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
+ -0.8694 0.7115 0.0024 C 0 0 0
+ -1.0643 -0.6879 0.0015 C 0 0 0
+ 0.4220 1.2763 0.0027 C 0 0 0
+ -1.9943 1.5711 -0.0031 C 0 0 0
+ 0.0985 -1.5857 0.0010 C 0 0 0
+ -2.3628 -1.1986 0.0007 C 0 0 0
+ 1.6088 0.3980 0.0013 C 0 0 0
+ 0.5627 2.5935 0.0033 N 0 0 0
+ -3.2908 1.0254 -0.0086 C 0 0 0
+ -1.7678 2.9576 -0.0023 C 0 0 0
+ 1.4508 -1.0016 0.0011 C 0 0 0
+ -0.0532 -2.7942 0.0009 O 0 0 0
+ -3.4647 -0.3278 0.0007 C 0 0 0
+ -2.5612 -2.5383 -0.0005 O 0 0 0
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+ -0.4692 3.4172 0.0035 C 0 0 0
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+ 6.1620 -0.4472 -0.0037 C 0 0 0
+ -4.1244 1.6592 0.0000 H 0 0 0
+ -2.5712 3.6292 0.0000 H 0 0 0
+ -2.7146 -3.5742 0.0000 H 0 0 0
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+ -0.2954 4.4498 0.0000 H 0 0 0
+ 2.4643 -2.8688 0.0000 H 0 0 0
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+ -4.8082 0.9287 0.0000 H 0 0 0
+ -6.2809 1.0840 0.0000 H 0 0 0
+ -6.4362 -0.3887 0.0000 H 0 0 0
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+ 17 29 1 0
+ 20 30 1 0
+ 21 31 1 0
+ 21 32 1 0
+ 21 33 1 0
+ 23 34 1 0
+ 23 35 1 0
+ 23 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+10474-14-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ -0.4851 -0.6725 0.1040 C 0 0 0
+ -1.7041 -1.2587 0.8190 C 0 0 0
+ 0.7836 -1.0341 0.8791 C 0 0 0
+ -0.3990 -1.2469 -1.3115 C 0 0 0
+ -0.6593 1.2834 0.0080 Br 0 0 0
+ -3.1990 -0.8326 -0.0944 Cl 0 0 0
+ 2.3499 -0.2808 -0.0398 Br 0 0 0
+ -2.2825 -2.1827 0.0000 H 0 0 0
+ -0.9772 -2.0711 0.0000 H 0 0 0
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+ -0.2374 -2.3250 0.0000 H 0 0 0
+ 0.6791 -1.0853 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+14691-88-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 32 1 V2000
+ -2.3096 -0.0024 0.1920 O 0 0 0
+ -0.9887 -0.0009 -0.4369 N 0 0 0
+ -0.3326 1.2371 -0.0921 C 0 0 0
+ -0.3300 -1.2376 -0.0923 C 0 0 0
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+ -0.5754 1.6137 1.3750 C 0 0 0
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+ -0.9488 -2.3655 -0.9507 C 0 0 0
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+ 1.8028 0.0009 0.2863 C 0 0 0
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+ -3.3483 -0.0036 0.0000 H 0 0 0
+ -0.0413 2.8632 0.0000 H 0 0 0
+ -1.4519 3.2730 0.0000 H 0 0 0
+ -1.8617 1.8624 0.0000 H 0 0 0
+ 0.2976 2.1766 0.0000 H 0 0 0
+ -1.1383 2.4867 0.0000 H 0 0 0
+ -1.4484 1.0508 0.0000 H 0 0 0
+ 2.1576 1.5561 0.0000 H 0 0 0
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+ -1.4450 -1.0561 0.0000 H 0 0 0
+ -1.1242 -2.4897 0.0000 H 0 0 0
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+ 9 25 1 0
+ 9 26 1 0
+ 9 27 1 0
+ 10 28 1 0
+ 10 29 1 0
+ 11 30 1 0
+ 12 31 1 0
+ 12 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121-00-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ 0.6319 -0.1359 -0.0033 C 0 0 0
+ -0.5049 -0.9203 -0.0032 C 0 0 0
+ 0.5205 1.2468 -0.0012 C 0 0 0
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+ -1.8694 1.0569 0.0011 C 0 0 0
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+ -3.9942 -0.2064 0.0018 C 0 0 0
+ -0.4214 -1.9570 0.0000 H 0 0 0
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+ -2.8090 1.5029 0.0000 H 0 0 0
+ -3.3454 0.6066 0.0000 H 0 0 0
+ -4.8072 0.4424 0.0000 H 0 0 0
+ -4.6430 -1.0194 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
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+ 9 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+ 10 25 1 0
+ 11 26 1 0
+ 13 27 1 0
+ 13 28 1 0
+ 13 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+24463-19-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 1.2040 0.0905 -0.2665 C 0 0 0
+ 0.0002 -0.5842 -0.4597 C 0 0 0
+ 1.2034 1.5000 0.1391 C 0 0 0
+ 2.4425 -0.5620 -0.4490 C 0 0 0
+ -1.2047 0.0891 -0.2650 C 0 0 0
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+ -2.4430 2.1498 0.3284 C 0 0 0
+ -3.5973 0.1228 -0.2544 C 0 0 0
+ -3.5978 1.4633 0.1313 C 0 0 0
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+ 7 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 11 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105735-71-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ 0.6320 0.1146 -0.0060 C 0 0 0
+ -0.5821 -0.6997 0.0220 C 0 0 0
+ 0.3468 1.3750 -0.0551 C 0 0 0
+ 1.9693 -0.4653 0.0254 C 0 0 0
+ -1.6702 0.2893 -0.0189 C 0 0 0
+ -0.4289 -1.9994 0.0727 C 0 0 0
+ -1.1194 1.4968 -0.0641 C 0 0 0
+ 1.4937 2.3025 -0.0873 C 0 0 0
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+ 2.0391 -1.9351 0.0873 C 0 0 0
+ -3.1343 0.1474 -0.0172 C 0 0 0
+ 0.9073 -2.6162 0.1000 C 0 0 0
+ -1.9924 2.6846 -0.1126 C 0 0 0
+ 2.7201 1.8118 -0.0652 C 0 0 0
+ 4.2604 -0.1110 0.0238 N 0 3 0
+ -3.9059 1.2116 -0.0606 C 0 0 0
+ -3.6913 -1.0869 0.0298 N 0 3 0
+ -3.2997 2.5531 -0.1109 C 0 0 0
+ 5.0684 0.3638 0.8017 O 0 0 0
+ 4.5947 -1.0076 -0.7298 O 0 5 0
+ -3.2976 -1.9617 -0.7207 O 0 0 0
+ -4.5857 -1.3217 0.8225 O 0 5 0
+ -1.2508 -2.5960 0.0000 H 0 0 0
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+ -3.8925 3.3777 0.0000 H 0 0 0
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+ 6 23 1 0
+ 8 24 1 0
+ 10 25 1 0
+ 12 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 16 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+52819-96-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ -0.3140 -0.4646 0.2900 C 0 0 0
+ -1.6715 -0.2131 0.3138 C 0 0 0
+ 0.5774 0.6017 0.0128 C 0 0 0
+ 0.1543 -1.7085 0.5586 O 0 0 0
+ -2.1681 1.0660 0.0917 C 0 0 0
+ -2.8584 -1.1208 0.5662 C 0 0 0
+ 1.9486 0.3020 -0.0849 C 0 0 0
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+ -1.2819 2.1231 -0.1385 C 0 0 0
+ -3.5272 1.0774 0.1253 O 0 0 0
+ -4.0042 -0.0898 0.8118 C 0 0 0
+ -3.2855 -1.7393 -0.7517 C 0 0 0
+ 2.3721 -1.0331 -0.0456 C 0 0 0
+ 3.1345 1.2009 -0.2303 C 0 0 2
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+ -5.0746 -0.6627 0.0365 O 0 0 0
+ -4.5434 -1.4143 -0.9534 C 0 0 0
+ 3.8111 -1.1279 -0.1452 C 0 0 0
+ 4.3654 0.2763 -0.2680 C 0 0 0
+ 3.2210 2.0630 0.9061 O 0 0 0
+ 0.1304 4.1087 -0.5326 C 0 0 0
+ 4.4610 -2.1529 -0.1326 O 0 0 0
+ -2.1095 -1.8342 0.0000 H 0 0 0
+ -1.6425 3.0925 0.0000 H 0 0 0
+ -4.7724 0.6028 0.0000 H 0 0 0
+ -2.9242 -2.7085 0.0000 H 0 0 0
+ 2.2324 1.7068 0.0000 H 0 0 0
+ -5.1310 -2.2655 0.0000 H 0 0 0
+ 5.2897 -0.1879 0.0000 H 0 0 0
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+ 0.9845 4.6920 0.0000 H 0 0 0
+ -0.4529 4.9628 0.0000 H 0 0 0
+ -0.7237 3.5254 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 2 0
+ 4 9 1 0
+ 5 10 2 0
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+ 6 13 1 0
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+ 20 24 2 0
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+ 15 29 1 0
+ 19 30 1 0
+ 21 31 1 0
+ 21 32 1 0
+ 22 33 1 0
+ 23 34 1 0
+ 23 35 1 0
+ 23 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1874-12-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -0.6384 0.0504 -0.0040 C 0 0 0
+ -1.7942 -0.6462 -0.0035 O 0 0 0
+ -0.9558 1.3935 -0.0012 C 0 0 0
+ 0.6661 -0.4983 -0.0016 C 0 0 0
+ -2.8285 0.2059 -0.0005 C 0 0 0
+ -2.3563 1.4726 0.0010 C 0 0 0
+ 1.7477 0.3222 -0.0024 C 0 0 0
+ -4.2582 -0.1782 0.0013 N 0 3 0
+ 3.0500 -0.2257 0.0000 C 0 0 0
+ -5.1200 0.6825 0.0041 O 0 0 0
+ -4.5727 -1.3549 0.0002 O 0 5 0
+ 4.1255 0.5902 -0.0008 O 0 0 0
+ 3.2022 -1.4332 0.0028 O 0 0 0
+ 5.2814 -0.2500 0.0021 C 0 0 0
+ 6.5421 0.6170 0.0013 C 0 0 0
+ -0.3017 2.1738 0.0000 H 0 0 0
+ 0.7935 -1.5085 0.0000 H 0 0 0
+ -2.9133 2.3250 0.0000 H 0 0 0
+ 1.6204 1.3324 0.0000 H 0 0 0
+ 4.5935 -1.0007 0.0000 H 0 0 0
+ 5.9495 -1.0184 0.0000 H 0 0 0
+ 7.1191 -0.2220 0.0000 H 0 0 0
+ 7.3811 1.1940 0.0000 H 0 0 0
+ 5.9651 1.4560 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
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+ 3 6 1 0
+ 4 7 2 0
+ 5 8 1 0
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+ 14 15 1 0
+ 5 6 2 0
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+ 4 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+ 14 20 1 0
+ 14 21 1 0
+ 15 22 1 0
+ 15 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111119-29-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -0.1670 -0.0005 -0.6445 N 0 0 0
+ -1.1245 -0.9785 -0.5749 C 0 0 0
+ -0.7243 1.1379 -0.1767 C 0 0 0
+ 1.2060 -0.1610 -1.1296 C 0 0 0
+ -2.2316 -0.4047 -0.0679 C 0 0 0
+ -1.9596 0.8884 0.1664 N 0 0 0
+ 0.0695 2.6768 -0.0528 Cl 0 0 0
+ 2.1224 -0.5187 0.0423 C 0 0 0
+ -3.5234 -1.0814 0.1858 N 0 3 0
+ 3.5193 -0.8512 -0.4858 C 0 0 0
+ 2.2038 0.5909 0.9391 O 0 0 0
+ -4.4587 -0.4542 0.6499 O 0 0 0
+ -3.6511 -2.2655 -0.0695 O 0 5 0
+ 4.3752 -1.1853 0.6087 O 0 0 0
+ 5.6577 -1.4841 0.0539 C 0 0 0
+ -0.9741 -1.9171 0.0000 H 0 0 0
+ 1.8948 0.4941 0.0000 H 0 0 0
+ 0.9052 0.7408 0.0000 H 0 0 0
+ 1.8388 -1.4260 0.0000 H 0 0 0
+ 4.2332 -0.2235 0.0000 H 0 0 0
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+ 2.2734 1.5390 0.0000 H 0 0 0
+ 5.4420 -2.4099 0.0000 H 0 0 0
+ 6.5835 -1.6998 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 4 18 1 0
+ 8 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+ 11 22 1 0
+ 15 23 1 0
+ 15 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+59363-17-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -0.1848 0.2273 0.6404 C 0 0 0
+ -1.6391 0.3679 1.0096 C 0 0 0
+ 0.5467 1.3426 0.2776 C 0 0 0
+ 0.4187 -1.0163 0.6702 C 0 0 0
+ -2.5012 0.2095 -0.2444 C 0 0 0
+ 1.8809 1.2144 -0.0608 C 0 0 0
+ 1.7524 -1.1457 0.3321 C 0 0 0
+ -3.9777 0.3522 0.1305 C 0 0 0
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+ -4.8399 0.1938 -1.1235 C 0 0 0
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+ 5 18 1 0
+ 6 19 1 0
+ 7 20 1 0
+ 8 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2050-92-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 33 1 V2000
+ 0.0000 -0.5230 0.0000 N 0 0 0
+ -1.1786 0.3539 0.0000 C 0 0 0
+ 1.1786 0.3539 0.0000 C 0 0 0
+ -2.4488 -0.4990 0.0000 C 0 0 0
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+ 10 29 1 0
+ 10 30 1 0
+ 10 31 1 0
+ 11 32 1 0
+ 11 33 1 0
+ 11 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2892-51-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ -0.7720 0.7446 0.0014 C 0 0 0
+ -0.7724 -0.7442 0.0005 C 0 0 0
+ 0.7023 0.6993 0.0007 C 0 0 0
+ -1.6184 1.6177 -0.0015 O 0 0 0
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+ 1 4 2 0
+ 2 5 1 0
+ 2 6 2 0
+ 3 7 1 0
+ 5 8 1 0
+ 3 5 2 0
+ 7 9 1 0
+ 8 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+349-95-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.5797 -0.0410 0.0609 C 0 0 0
+ 0.0446 -1.2705 -0.0346 C 0 0 0
+ 0.1717 1.1019 0.2625 C 0 0 0
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+ 6 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+ 12 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1248-18-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 44 1 V2000
+ 0.9522 -3.0449 0.0942 C 0 0 0
+ -0.1411 -2.1768 -0.0400 C 0 0 0
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+ -3.3287 1.6614 0.9776 C 0 0 0
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+ -2.8359 5.5150 -0.6694 C 0 0 0
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+ -0.9451 -4.7411 0.0000 H 0 0 0
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+ 21 35 1 0
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+ 27 41 1 0
+ 14 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+627-03-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ -0.1182 -0.7454 0.0000 C 0 0 0
+ -1.4178 0.0176 -0.0001 C 0 0 0
+ 0.9746 0.1753 0.0001 O 0 0 0
+ -2.5851 -0.6451 -0.0001 O 0 0 0
+ -1.4090 1.2258 -0.0001 O 0 0 0
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+ 1 8 1 0
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+ 7 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91-64-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -0.3170 0.5794 -0.0028 C 0 0 0
+ -0.5821 -0.8012 -0.0009 C 0 0 0
+ 0.9595 1.0189 -0.0021 O 0 0 0
+ -1.3779 1.4763 0.0003 C 0 0 0
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+ -2.6740 1.0053 0.0053 C 0 0 0
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+ -2.9318 -0.3581 -0.0025 C 0 0 0
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+ -2.1026 -2.2765 0.0000 H 0 0 0
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+ 8 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+18868-66-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
+ 0.3524 0.2090 -0.0494 C 0 0 0
+ -0.6143 -0.7781 -0.1432 C 0 0 0
+ 1.7830 -0.1287 -0.0759 C 0 0 0
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+ -2.3565 0.9800 0.0130 C 0 0 0
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+ 19 35 1 0
+ 20 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+65954-42-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.2328 -0.3588 -0.0116 C 0 0 0
+ -1.4454 0.1230 -0.0150 C 0 0 0
+ 0.9279 0.5505 -0.0523 C 0 0 0
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+ -1.6652 1.5809 -0.0595 C 0 0 0
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+ 18 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+115-11-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.0000 -0.0492 -0.0015 C 0 0 0
+ -1.3051 0.7042 0.0005 C 0 0 0
+ 1.3051 0.7042 0.0005 C 0 0 0
+ 0.0000 -1.3592 0.0006 C 0 0 0
+ -0.7400 1.6830 0.0000 H 0 0 0
+ -2.2839 1.2693 0.0000 H 0 0 0
+ -1.8701 -0.2746 0.0000 H 0 0 0
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+ -0.9788 -1.9243 0.0000 H 0 0 0
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+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+573-56-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 1.2006 -0.3916 0.0245 C 0 0 0
+ -0.0002 0.3032 -0.0003 C 0 0 0
+ 2.4832 0.3467 0.0543 N 0 3 0
+ 1.1979 -1.7728 0.0271 C 0 0 0
+ -1.2004 -0.3915 -0.0282 C 0 0 0
+ -0.0003 1.6622 0.0024 O 0 0 0
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+ -0.0001 -2.4632 0.0050 C 0 0 0
+ -2.4831 0.3466 -0.0551 N 0 3 0
+ -1.1975 -1.7732 -0.0312 C 0 0 0
+ -3.4129 -0.0225 0.6398 O 0 0 0
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+ 4 14 1 0
+ 6 15 1 0
+ 9 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+126-07-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 43 1 V2000
+ -1.3433 0.3924 0.3244 C 0 0 1
+ -0.8915 -1.0374 0.1306 C 0 0 0
+ -0.1542 1.1761 0.3976 O 0 0 0
+ -2.1898 0.8262 -0.8393 C 0 0 0
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+ -1.2955 -0.0159 2.7882 C 0 0 0
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+ 2.2880 0.7168 0.3045 C 0 0 0
+ -4.1908 0.1383 0.2926 C 0 0 0
+ -2.4058 1.7861 -3.0548 C 0 0 0
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+ 2.7647 2.3733 0.5105 Cl 0 0 0
+ -5.4008 0.0319 0.2770 O 0 0 0
+ 0.7990 -3.4007 -1.5535 C 0 0 0
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+ -1.8329 -0.8725 0.0000 H 0 0 0
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+ 17 35 1 0
+ 22 36 1 0
+ 22 37 1 0
+ 22 38 1 0
+ 24 39 1 0
+ 24 40 1 0
+ 24 41 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+193-98-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 28 1 V2000
+ 0.7742 0.0460 -0.0020 C 0 0 0
+ -0.6909 -0.0512 -0.0013 C 0 0 0
+ 1.3621 1.2181 -0.0009 C 0 0 0
+ 1.5451 -1.2115 0.0021 C 0 0 0
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+ -0.7439 2.4667 0.0020 C 0 0 0
+ -2.7895 1.1092 0.0012 C 0 0 0
+ -0.5266 -2.4649 -0.0039 C 0 0 0
+ -2.7711 -1.2072 -0.0007 C 0 0 0
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+ -3.4044 -0.0972 -0.0004 N 0 0 0
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+ -1.0680 -3.4227 0.0000 H 0 0 0
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+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+25148-26-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 1.2042 -0.1124 -0.3018 C 0 0 0
+ 0.0005 -0.7944 -0.4681 C 0 0 0
+ 1.2033 1.3120 0.0475 C 0 0 0
+ 2.4428 -0.7713 -0.4583 C 0 0 0
+ -1.2045 -0.1142 -0.3003 C 0 0 0
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+ -0.0013 1.9924 0.2144 C 0 0 0
+ 2.4408 1.9718 0.2088 C 0 0 0
+ 3.5969 -0.0770 -0.2887 C 0 0 0
+ -1.2053 1.3100 0.0490 C 0 0 0
+ -2.4422 -0.7735 -0.4614 C 0 0 0
+ 0.0028 -3.2462 0.6816 Cl 0 0 0
+ -0.0022 3.4559 0.5738 C 0 0 0
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+ -2.4436 1.9680 0.2109 C 0 0 0
+ -3.5971 -0.0810 -0.2911 C 0 0 0
+ -3.5979 1.2742 0.0413 C 0 0 0
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+ -2.4685 -1.8110 0.0000 H 0 0 0
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+ -1.0400 3.4553 0.0000 H 0 0 0
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+ -2.4710 3.0054 0.0000 H 0 0 0
+ -4.5000 -0.5927 0.0000 H 0 0 0
+ -4.5013 1.7849 0.0000 H 0 0 0
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+ 13 24 1 0
+ 13 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-52-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 6 1 V2000
+ -0.0326 0.0000 -0.0014 N 0 3 0
+ -1.4976 0.0001 0.0005 C 0 0 0
+ 0.5764 1.0548 0.0004 O 0 0 0
+ 0.5763 -1.0549 0.0004 O 0 5 0
+ -1.4975 0.9136 0.0000 H 0 0 0
+ -2.4111 0.0002 0.0000 H 0 0 0
+ -1.4977 -0.9134 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4444-68-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 27 1 V2000
+ -0.9517 -0.0032 0.0302 N 0 0 0
+ 0.3357 -0.0283 0.7373 C 0 0 0
+ -1.7114 -1.1715 0.4949 C 0 0 0
+ -1.6719 1.1852 0.5065 C 0 0 0
+ 1.4774 -0.0044 -0.2810 C 0 0 0
+ -2.1029 -2.0357 -0.7055 C 0 0 0
+ -1.9948 2.0954 -0.6802 C 0 0 0
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+ 3.9599 -0.0066 -0.5628 C 0 0 0
+ -0.1246 -0.8146 0.0000 H 0 0 0
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+ -2.6215 -1.2151 0.0000 H 0 0 0
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+ -2.9328 -1.6597 0.0000 H 0 0 0
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+ 7 21 1 0
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+ 8 24 1 0
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+ 9 26 1 0
+ 9 27 1 0
+ 9 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+113058-38-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 41 1 V2000
+ -0.3073 0.4931 -0.0041 C 0 0 0
+ -0.5654 -0.8997 -0.0032 C 0 0 0
+ 1.0850 0.9819 -0.0029 C 0 0 0
+ -1.3552 1.3983 -0.0004 C 0 0 0
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+ -1.8685 -1.3681 -0.0039 C 0 0 0
+ 2.1526 0.0676 -0.0008 C 0 0 0
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+ -2.6769 0.9349 0.0044 C 0 0 0
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+ 0.3179 -3.2282 0.0005 C 0 0 0
+ -2.9359 -0.4612 -0.0059 C 0 0 0
+ 3.4668 0.5396 0.0014 C 0 0 0
+ 2.6555 2.8012 -0.0008 C 0 0 0
+ -3.7586 1.8361 0.0089 C 0 0 0
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+ -4.2693 -0.9132 -0.0061 C 0 0 0
+ 3.7112 1.8940 0.0013 C 0 0 0
+ 2.9113 4.1358 -0.0013 O 0 0 0
+ -5.0324 1.3601 0.0140 C 0 0 0
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+ -5.2871 -0.0113 -0.0075 C 0 0 0
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+ -4.4764 -1.9393 0.0000 H 0 0 0
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+ -5.8341 2.0332 0.0000 H 0 0 0
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+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+ 23 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7300-59-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 32 1 V2000
+ -4.0874 0.0859 0.0176 C 0 0 0
+ -3.1894 0.9153 -0.6293 C 0 0 0
+ -3.6958 -1.1745 0.4296 C 0 0 0
+ -5.4689 0.5509 0.2749 N 0 3 0
+ -1.8981 0.4866 -0.8657 C 0 0 0
+ -2.4056 -1.6092 0.1960 C 0 0 0
+ -6.2608 -0.1784 0.8445 O 0 0 0
+ -5.8137 1.6629 -0.0830 O 0 5 0
+ -1.5017 -0.7790 -0.4532 C 0 0 0
+ -0.1939 -1.2162 -0.6909 N 0 0 0
+ 0.8509 -0.4820 -0.2599 C 0 0 0
+ 2.2565 -0.8843 -0.6254 C 0 0 0
+ 0.6600 0.5026 0.4222 O 0 0 0
+ 3.2466 0.1093 -0.0145 C 0 0 0
+ 4.6736 -0.2993 -0.3856 C 0 0 1
+ 5.6488 0.6794 0.2162 C 0 0 0
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+ -3.3993 1.8876 0.0000 H 0 0 0
+ -4.4074 -1.8694 0.0000 H 0 0 0
+ -1.1888 1.1839 0.0000 H 0 0 0
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+ 12 25 1 0
+ 12 26 1 0
+ 14 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 17 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+597-25-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ 0.9816 0.0219 -0.2072 P 0 0 0
+ -0.5781 0.2477 0.3833 N 0 0 0
+ 1.8154 1.3911 -0.0579 O 0 0 0
+ 1.7094 -1.1438 0.6315 O 0 0 0
+ 0.9177 -0.3636 -1.6346 O 0 0 0
+ -1.1733 -1.0877 0.5250 C 0 0 0
+ -1.3334 0.9358 -0.6720 C 0 0 0
+ 1.7531 1.7645 1.3201 C 0 0 0
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+ -2.6512 -0.9522 0.8937 C 0 0 0
+ -2.8074 1.0206 -0.2733 C 0 0 0
+ -3.3525 -0.2938 -0.1609 O 0 0 0
+ -1.3824 -2.1156 0.0000 H 0 0 0
+ -0.1744 -1.4077 0.0000 H 0 0 0
+ -0.4313 1.4710 0.0000 H 0 0 0
+ -1.5817 1.9549 0.0000 H 0 0 0
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+ -3.5645 -1.4681 0.0000 H 0 0 0
+ -2.4311 -1.9778 0.0000 H 0 0 0
+ -2.6306 2.0545 0.0000 H 0 0 0
+ -3.8151 1.3117 0.0000 H 0 0 0
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+ 9 21 1 0
+ 9 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+ 11 25 1 0
+ 11 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+497-56-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 1.0146 -0.3229 -0.0040 C 0 0 0
+ -0.2455 -0.8919 0.0212 C 0 0 0
+ 1.1527 1.0510 -0.0375 C 0 0 0
+ 2.2164 -1.1867 0.0111 N 0 3 0
+ -1.3700 -0.0877 0.0129 C 0 0 0
+ 0.0257 1.8604 -0.0458 C 0 0 0
+ 2.5262 1.6705 -0.0644 C 0 0 0
+ 2.4689 -1.8957 -0.9465 O 0 0 0
+ 2.9530 -1.1885 0.9812 O 0 5 0
+ -1.2372 1.2872 -0.0201 C 0 0 0
+ -2.7173 -0.7001 0.0400 N 0 3 0
+ 0.1589 3.2125 -0.0783 O 0 0 0
+ -3.7083 0.0080 0.0327 O 0 0 0
+ -2.8349 -1.9120 0.0695 O 0 5 0
+ -0.3473 -1.9233 0.0000 H 0 0 0
+ 2.9523 0.7257 0.0000 H 0 0 0
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+ -2.0804 1.8898 0.0000 H 0 0 0
+ 0.2605 4.2439 0.0000 H 0 0 0
+ 1 2 1 0
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+ 6 10 2 0
+ 2 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 7 18 1 0
+ 10 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+120-72-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ 0.2161 0.7252 -0.0026 C 0 0 0
+ 0.2468 -0.6811 -0.0004 C 0 0 0
+ 1.6148 1.1605 -0.0014 C 0 0 0
+ -1.0089 1.3953 -0.0001 C 0 0 0
+ 1.5709 -1.0586 0.0018 N 0 0 0
+ -0.9510 -1.3890 -0.0005 C 0 0 0
+ 2.3710 0.0514 0.0012 C 0 0 0
+ -2.1731 0.6803 0.0044 C 0 0 0
+ -2.1482 -0.7078 -0.0027 C 0 0 0
+ 1.9561 2.1399 0.0000 H 0 0 0
+ -1.0349 2.4321 0.0000 H 0 0 0
+ 1.9112 -2.0384 0.0000 H 0 0 0
+ -0.9425 -2.4261 0.0000 H 0 0 0
+ 3.4081 0.0378 0.0000 H 0 0 0
+ -3.0828 1.1785 0.0000 H 0 0 0
+ -3.0401 -1.2372 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
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+ 3 7 2 0
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+ 8 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4457-41-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 3.5506 0.0061 0.0180 C 0 0 0
+ 2.5045 1.0386 -0.1302 C 0 0 0
+ 4.8999 0.3636 -0.0240 C 0 0 0
+ 3.1947 -1.3307 0.2065 C 0 0 0
+ 1.2039 0.6904 -0.0891 O 0 0 0
+ 2.8172 2.2015 -0.2890 O 0 0 0
+ 5.8714 -0.6055 0.1150 C 0 0 0
+ 4.1768 -2.2898 0.3442 C 0 0 0
+ 0.1757 1.7052 -0.2348 C 0 0 0
+ 5.5117 -1.9295 0.2958 C 0 0 0
+ -1.1832 1.0588 -0.1529 C 0 0 0
+ -2.0709 1.4387 0.8366 C 0 0 0
+ -1.5442 0.0903 -1.0705 C 0 0 0
+ -3.3172 0.8459 0.9118 C 0 0 0
+ -2.7909 -0.5027 -0.9953 C 0 0 0
+ -3.6762 -0.1270 -0.0026 C 0 0 0
+ -5.0109 -0.7619 0.0778 N 0 3 0
+ -5.3271 -1.6190 -0.7277 O 0 0 0
+ -5.7929 -0.4272 0.9496 O 0 5 0
+ 5.1671 1.3577 0.0000 H 0 0 0
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+ 3.9172 -3.2859 0.0000 H 0 0 0
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+ -0.3711 2.5773 0.0000 H 0 0 0
+ 6.2390 -2.6580 0.0000 H 0 0 0
+ -2.0913 2.4679 0.0000 H 0 0 0
+ -0.7853 -0.6051 0.0000 H 0 0 0
+ -4.0772 1.5401 0.0000 H 0 0 0
+ -2.7690 -1.5318 0.0000 H 0 0 0
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+ 12 27 1 0
+ 13 28 1 0
+ 14 29 1 0
+ 15 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5875-25-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ -0.5327 0.7132 -0.3901 C 0 0 0
+ -1.6250 -0.2740 -0.0685 C 0 0 0
+ -0.7020 1.9618 0.4778 C 0 0 0
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+ 5 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+102791-32-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+85-68-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 44 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+98-15-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
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+ 10 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78411-56-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55256-49-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 37 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+68247-85-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+190196 1 V2000
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+102190 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-09-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ 1.2694 0.0763 -0.2480 C 0 0 0
+ 0.0326 -0.1647 0.6198 C 0 0 0
+ 2.2051 1.0588 0.4593 C 0 0 0
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+ 7 21 1 0
+ 7 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13177-25-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ -0.8629 0.2119 0.0020 C 0 0 0
+ -0.1267 -0.8511 0.0014 C 0 0 0
+ -0.0418 1.4218 0.0012 C 0 0 0
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+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3375-84-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -0.1081 -0.3942 -0.2936 N 0 0 0
+ -1.0809 -1.3825 0.1968 C 0 0 0
+ -0.6442 0.8296 -0.1915 C 0 0 0
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+ 11 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6850-22-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.8929 0.5155 -0.0041 C 0 0 0
+ -1.2436 -0.9134 -0.0023 C 0 0 0
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+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+555-84-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.7608 -0.0357 -0.0011 C 0 0 0
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+ 16 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88-44-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 1.5857 -0.2840 -0.0007 S 0 0 0
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+ 12 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5343-65-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 0.5626 -1.2783 0.1051 N 0 0 0
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+ 12 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+86853-97-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ 0.7411 0.4983 -0.0030 C 0 0 0
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+ 21 33 1 0
+ 22 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+84-88-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -0.4928 -0.4405 0.0055 C 0 0 0
+ -1.8352 0.0119 0.0014 C 0 0 0
+ 0.5554 0.4944 0.0027 C 0 0 0
+ -0.2396 -1.8249 0.0064 C 0 0 0
+ -2.0903 1.3995 -0.0049 C 0 0 0
+ -2.8355 -0.8732 0.0032 N 0 0 0
+ 0.2721 1.8263 -0.0039 C 0 0 0
+ 2.2299 -0.0539 0.0083 S 0 0 0
+ -1.3086 -2.6756 0.0033 C 0 0 0
+ -1.0449 2.2783 -0.0070 C 0 0 0
+ -3.3687 1.8589 -0.0094 O 0 0 0
+ -2.6040 -2.1636 0.0086 C 0 0 0
+ 3.1115 1.1746 -0.1647 O 0 0 0
+ 2.4776 -0.5244 1.3261 O 0 0 0
+ 2.3908 -0.8152 -1.1807 O 0 0 0
+ 0.7290 -2.1882 0.0000 H 0 0 0
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+ -1.1562 -3.6988 0.0000 H 0 0 0
+ -1.2344 3.2953 0.0000 H 0 0 0
+ -4.3422 2.2087 0.0000 H 0 0 0
+ -3.4045 -2.8188 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 9 12 2 0
+ 4 16 1 0
+ 7 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+51-17-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 16 1 V2000
+ 0.2164 0.7112 -0.0025 C 0 0 0
+ 0.2266 -0.6938 -0.0004 C 0 0 0
+ 1.5404 1.1019 -0.0014 N 0 0 0
+ -0.9930 1.3931 0.0000 C 0 0 0
+ 1.5285 -1.0797 0.0018 N 0 0 0
+ -0.9850 -1.3901 -0.0006 C 0 0 0
+ 2.2961 -0.0292 0.0013 C 0 0 0
+ -2.1759 0.6853 0.0044 C 0 0 0
+ -2.1652 -0.7024 -0.0027 C 0 0 0
+ 1.8927 2.0747 0.0000 H 0 0 0
+ -1.0064 2.4276 0.0000 H 0 0 0
+ -0.9881 -2.4247 0.0000 H 0 0 0
+ 3.3305 -0.0509 0.0000 H 0 0 0
+ -3.0779 1.1921 0.0000 H 0 0 0
+ -3.0602 -1.2214 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 4 8 2 0
+ 6 9 2 0
+ 5 7 2 0
+ 8 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106-30-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ 1.5977 -0.1301 -0.0009 C 0 0 0
+ 0.3431 0.7047 0.0008 C 0 0 0
+ 2.8004 0.4660 0.0001 O 0 0 0
+ 1.5211 -1.3359 0.0018 O 0 0 0
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+ 8 22 1 0
+ 9 23 1 0
+ 9 24 1 0
+ 10 25 1 0
+ 10 26 1 0
+ 11 27 1 0
+ 11 28 1 0
+ 11 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+529-49-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.0541 0.8928 0.2272 C 0 0 0
+ -1.0418 -0.5081 0.1297 C 0 0 0
+ 0.0291 1.6254 0.5030 O 0 0 0
+ -2.2707 1.5507 0.0440 C 0 0 0
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+ -3.4303 0.8356 -0.1965 C 0 0 0
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+ 0.3540 -2.3991 0.4404 O 0 0 0
+ -3.4144 -0.5536 -0.2572 C 0 0 0
+ -2.1917 -2.5867 -0.1382 O 0 0 0
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+ -4.6003 1.4994 -0.3758 O 0 0 0
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+ 3.5763 1.4061 -0.1436 C 0 0 0
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+ -2.3000 2.5812 0.0000 H 0 0 0
+ -4.3023 -1.0775 0.0000 H 0 0 0
+ -2.1697 -3.6174 0.0000 H 0 0 0
+ 2.1901 2.9443 0.0000 H 0 0 0
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+ 3 7 1 0
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+ 4 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+ 18 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64091-91-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ 2.4511 0.1961 0.0046 C 0 0 0
+ 1.0240 0.5456 0.0869 C 0 0 0
+ 3.4336 1.1968 0.0294 C 0 0 0
+ 2.8519 -1.1400 -0.0938 C 0 0 0
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+ 4.1287 -1.4512 -0.1673 N 0 0 0
+ -1.4121 0.0880 0.1582 C 0 0 0
+ 5.0734 -0.5297 -0.1521 C 0 0 0
+ -2.4726 -1.0145 0.1301 C 0 0 0
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+ -4.4380 -0.0750 -0.8471 N 0 0 0
+ -4.4186 -0.1951 1.5373 C 0 0 0
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+ -2.2353 0.7164 0.0000 H 0 0 0
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+ -1.6494 -1.6429 0.0000 H 0 0 0
+ -4.0722 0.7809 0.0000 H 0 0 0
+ -5.3946 0.1513 0.0000 H 0 0 0
+ -4.7650 -1.1711 0.0000 H 0 0 0
+ 1 2 1 0
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+ 9 21 1 0
+ 9 22 1 0
+ 10 23 1 0
+ 11 24 1 0
+ 11 25 1 0
+ 14 26 1 0
+ 14 27 1 0
+ 14 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+66-71-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ 0.7340 -0.3514 -0.0015 C 0 0 0
+ -0.7340 -0.3514 -0.0010 C 0 0 0
+ 1.4083 0.8894 -0.0006 C 0 0 0
+ 1.4242 -1.4877 0.0027 N 0 0 0
+ -1.4083 0.8895 0.0004 C 0 0 0
+ -1.4242 -1.4877 -0.0014 N 0 0 0
+ 0.6745 2.0971 0.0012 C 0 0 0
+ 2.8132 0.8962 -0.0011 C 0 0 0
+ 2.7381 -1.4899 0.0027 C 0 0 0
+ -0.6745 2.0971 0.0008 C 0 0 0
+ -2.8132 0.8963 0.0009 C 0 0 0
+ -2.7381 -1.4899 -0.0005 C 0 0 0
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+ 3.2459 -2.4004 0.0000 H 0 0 0
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+ -3.2459 -2.4004 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
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+ 7 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+ 10 18 1 0
+ 11 19 1 0
+ 12 20 1 0
+ 13 21 1 0
+ 14 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+32828-84-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -2.3591 0.7346 0.0469 C 0 0 0
+ -3.1800 -0.2448 0.6311 C 0 0 0
+ -1.0879 0.4161 -0.4602 C 0 0 0
+ -2.8253 2.0705 -0.0378 C 0 0 0
+ -2.7065 -1.6723 0.7262 C 0 0 0
+ -4.4052 0.1008 1.1115 C 0 0 0
+ -0.5744 -0.9986 -0.3844 C 0 0 0
+ -0.3214 1.3909 -1.0201 C 0 0 0
+ -4.0985 2.3889 0.4650 C 0 0 0
+ -2.0056 3.0503 -0.6233 C 0 0 0
+ -1.7564 -1.9703 -0.4364 C 0 0 0
+ -4.8612 1.4157 1.0335 C 0 0 0
+ -0.7780 2.7055 -1.0989 C 0 0 0
+ -1.2620 -3.3490 -0.3237 N 0 0 0
+ -0.3611 -3.5689 -1.4630 C 0 0 0
+ -0.4320 -3.4022 0.8872 C 0 0 0
+ 11.2561 0.5050 0.3389 Cl 0 0 0
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+ -2.2926 3.9776 0.0000 H 0 0 0
+ -2.4288 -2.6704 0.0000 H 0 0 0
+ -5.8186 1.5756 0.0000 H 0 0 0
+ -0.1127 3.4123 0.0000 H 0 0 0
+ -0.5913 -4.5119 0.0000 H 0 0 0
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+ 16 32 1 0
+ 16 33 1 0
+ 16 34 1 0
+ 17 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3351-30-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ 0.5679 0.6909 0.0018 C 0 0 0
+ -0.3194 -0.4021 0.0008 C 0 0 0
+ 2.0069 0.4226 0.0012 C 0 0 0
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+ -4.0284 -0.8774 0.0007 C 0 0 0
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+ -3.9248 2.4704 0.0000 H 0 0 0
+ -4.7328 -1.6595 0.0000 H 0 0 0
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+ 17 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+759-73-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 0.2941 0.2139 0.2843 N 0 0 0
+ -0.5859 -0.7745 0.0291 C 0 0 0
+ 1.6291 -0.1077 0.7949 C 0 0 0
+ -0.0372 1.4427 0.0739 N 0 0 0
+ -1.6164 -0.9929 0.8698 N 0 0 0
+ -0.4503 -1.4685 -0.9587 O 0 0 0
+ 2.6119 -0.2061 -0.3736 C 0 0 0
+ -1.1029 1.7042 -0.4547 O 0 0 0
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+ 2 6 2 0
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+ 4 8 2 0
+ 3 9 1 0
+ 3 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17309-86-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 37 1 V2000
+ -4.0747 0.7575 -0.0019 C 0 0 0
+ -4.5117 -0.5824 -0.0018 C 0 0 0
+ -2.7075 1.0423 -0.0013 C 0 0 0
+ -5.2801 1.5819 0.0033 C 0 0 0
+ -3.5752 -1.6166 -0.0016 C 0 0 0
+ -5.8808 -0.5495 -0.0020 N 0 0 0
+ -1.7922 -0.0047 -0.0007 C 0 0 0
+ -6.3077 0.7821 0.0060 N 0 0 0
+ -2.2429 -1.3348 -0.0015 C 0 0 0
+ -0.4519 0.2612 -0.0001 N 0 0 0
+ 0.3982 -0.7091 0.0005 N 0 0 0
+ 1.7370 -0.4435 0.0010 C 0 0 0
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+ 2.1893 0.8805 -0.0048 C 0 0 0
+ 4.0099 -1.2222 0.0018 C 0 0 0
+ 3.5401 1.1443 -0.0047 C 0 0 0
+ 4.4559 0.0959 0.0012 C 0 0 0
+ 5.8221 0.3670 0.0013 N 0 0 0
+ 6.2937 1.7540 0.0008 C 0 0 0
+ 6.7875 -0.7349 0.0020 C 0 0 0
+ -2.3755 2.0325 0.0000 H 0 0 0
+ -5.3122 2.6257 0.0000 H 0 0 0
+ -3.8970 -2.6101 0.0000 H 0 0 0
+ -6.5064 -1.3857 0.0000 H 0 0 0
+ -1.5494 -2.1156 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 19 30 1 0
+ 19 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 20 34 1 0
+ 20 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+32588-76-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
+ -3.9589 0.7053 -0.2784 C 0 0 0
+ -3.9589 -0.7053 -0.2793 C 0 0 0
+ -2.5475 1.1093 -0.4391 C 0 0 0
+ -5.1533 1.3950 -0.1368 C 0 0 0
+ -2.5475 -1.1091 -0.4404 C 0 0 0
+ -5.1540 -1.3952 -0.1441 C 0 0 0
+ -1.7913 0.0002 -0.5259 N 0 0 0
+ -2.1380 2.2519 -0.4851 O 0 0 0
+ -6.3422 0.6914 0.0033 C 0 0 0
+ -5.1631 3.2860 -0.1339 Br 0 0 0
+ -2.1379 -2.2517 -0.4874 O 0 0 0
+ -6.3435 -0.6918 -0.0088 C 0 0 0
+ -5.1637 -3.2862 -0.1435 Br 0 0 0
+ -0.3358 0.0003 -0.6923 C 0 0 0
+ -7.9722 1.6305 0.1965 Br 0 0 0
+ -7.9744 -1.6311 0.1750 Br 0 0 0
+ 0.3347 -0.0002 0.6830 C 0 0 0
+ 1.7902 -0.0001 0.5166 N 0 0 0
+ 2.5464 1.1092 0.4306 C 0 0 0
+ 2.5471 -1.1093 0.4355 C 0 0 0
+ 3.9579 0.7053 0.2700 C 0 0 0
+ 2.1367 2.2517 0.4766 O 0 0 0
+ 3.9583 -0.7052 0.2732 C 0 0 0
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+ 5.1529 1.3952 0.1345 C 0 0 0
+ 5.1537 -1.3950 0.1403 C 0 0 0
+ 6.3425 0.6918 -0.0004 C 0 0 0
+ 5.1626 3.2862 0.1328 Br 0 0 0
+ 6.3428 -0.6914 0.0019 C 0 0 0
+ 5.1647 -3.2859 0.1483 Br 0 0 0
+ 7.9732 1.6311 -0.1860 Br 0 0 0
+ 7.9742 -1.6305 -0.1788 Br 0 0 0
+ 0.1833 0.8985 0.0000 H 0 0 0
+ -0.8543 0.8988 0.0000 H 0 0 0
+ -0.1844 -0.8984 0.0000 H 0 0 0
+ 0.8532 -0.8987 0.0000 H 0 0 0
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+ 14 33 1 0
+ 14 34 1 0
+ 17 35 1 0
+ 17 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2719-05-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 40 1 V2000
+ -0.0035 -2.0575 -0.1836 C 0 0 0
+ -1.2242 -1.1740 -0.2005 C 0 0 0
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+ -2.7956 0.1644 -1.4141 C 0 0 0
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+ -7.0358 1.6196 -0.0016 C 0 0 0
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+ -6.5032 2.3919 0.0000 H 0 0 0
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+ 14 32 1 0
+ 15 33 1 0
+ 18 34 1 0
+ 18 35 1 0
+ 18 36 1 0
+ 20 37 1 0
+ 20 38 1 0
+ 20 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+620-22-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.7810 0.0781 0.0032 C 0 0 0
+ 0.2025 -0.9128 0.0024 C 0 0 0
+ -0.4074 1.4237 0.0014 C 0 0 0
+ -2.1665 -0.2837 0.0000 C 0 0 0
+ 1.5356 -0.5572 -0.0002 C 0 0 0
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+ -3.2656 -0.5707 -0.0026 N 0 0 0
+ 1.8986 0.7778 -0.0016 C 0 0 0
+ 2.5986 -1.6253 -0.0010 C 0 0 0
+ -0.0686 -1.9146 0.0000 H 0 0 0
+ -1.1336 2.1651 0.0000 H 0 0 0
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+ 1.8630 -2.3574 0.0000 H 0 0 0
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+ 6 8 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 6 12 1 0
+ 8 13 1 0
+ 9 14 1 0
+ 9 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+530-50-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 1.2093 -0.3544 -0.0029 C 0 0 0
+ -0.0001 -1.0538 -0.0087 N 0 0 0
+ 1.8135 -0.0186 1.2020 C 0 0 0
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+ -1.8121 -0.0159 1.2021 C 0 0 0
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+ -3.6074 1.0264 0.0087 C 0 0 0
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+ 9 21 1 0
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+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1030-27-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
+ 2.3379 1.0138 -0.0039 C 0 0 0
+ 1.0208 0.4918 -0.0036 C 0 0 0
+ 2.5154 2.2184 -0.0005 O 0 0 0
+ 3.4975 0.0952 -0.0020 C 0 0 0
+ -0.0401 1.3322 0.0003 C 0 0 0
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+ 3.2975 -1.2865 0.0058 C 0 0 0
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+ -3.7726 1.1517 0.0049 C 0 0 0
+ -2.8828 -1.0932 -0.0087 C 0 0 0
+ -3.9732 -0.2264 0.0011 C 0 0 0
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+ -6.4143 0.1710 0.0056 C 0 0 0
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+ 18 31 1 0
+ 18 32 1 0
+ 18 33 1 0
+ 19 34 1 0
+ 19 35 1 0
+ 19 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13394-86-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 1.3113 -0.1883 0.1097 C 0 0 0
+ -0.1661 -0.1051 0.2141 C 0 0 0
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+ -2.1345 0.3256 1.5191 C 0 0 0
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+ -2.9256 0.0494 0.4095 C 0 0 0
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+ 14 28 1 0
+ 15 29 1 0
+ 15 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+9003-39-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.4104 0.0489 0.0388 N 0 0 0
+ -0.7145 -0.6869 0.0288 C 0 0 0
+ 0.1097 1.4811 0.1493 C 0 0 0
+ 1.6958 -0.4801 -0.0397 C 0 0 0
+ -1.9261 0.2137 0.1256 C 0 0 0
+ -0.7525 -1.8968 -0.0474 O 0 0 0
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+ 5 12 1 0
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+ 7 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+148193-29-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ 1.1545 -0.0897 0.0289 C 0 0 0
+ -0.1551 0.3477 0.0917 C 0 0 0
+ 2.2424 0.8081 -0.0664 C 0 0 0
+ 1.9608 -1.6687 0.0423 S 0 0 0
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+ -2.3856 0.2105 0.2291 C 0 0 0
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+ -3.5788 -0.7415 0.3330 C 0 0 0
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+ -1.7338 1.0303 0.0000 H 0 0 0
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+ -3.3302 -1.7589 0.0000 H 0 0 0
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+ 13 22 1 0
+ 13 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+29761-21-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 58 59 1 V2000
+ -1.8345 -0.9672 0.2237 P 0 0 0
+ -3.0075 -2.0678 0.2914 O 0 0 0
+ -2.0327 0.1021 1.4109 O 0 0 0
+ -0.4070 -1.6934 0.3883 O 0 0 0
+ -1.8861 -0.2707 -1.0812 O 0 0 0
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+ -2.1151 1.3265 0.8270 C 0 0 0
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+ -4.4615 -1.2250 -1.3923 C 0 0 0
+ -5.0388 -1.0051 0.9284 C 0 0 0
+ -3.2971 1.7301 0.2227 C 0 0 0
+ -1.0195 2.1772 0.8392 C 0 0 0
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+ 9.9203 -1.5240 0.0000 H 0 0 0
+ 10.4731 -0.2194 0.0000 H 0 0 0
+ 1 2 1 0
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+ 3 7 1 0
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+ 26 53 1 0
+ 26 54 1 0
+ 26 55 1 0
+ 27 56 1 0
+ 27 57 1 0
+ 27 58 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16169-16-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -1.0094 -0.0285 0.0037 C 0 0 0
+ -0.4467 -1.2920 0.0033 C 0 0 0
+ -0.1998 1.0923 0.0025 C 0 0 0
+ -2.4816 0.1241 -0.0006 N 0 3 0
+ 0.9264 -1.4379 0.0016 C 0 0 0
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+ -2.9786 1.2360 -0.0002 O 0 0 0
+ -3.1961 -0.8624 -0.0046 O 0 5 0
+ 1.7429 -0.3138 0.0003 C 0 0 0
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+ -1.0569 -2.1309 0.0000 H 0 0 0
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+ 1.3478 -2.3858 0.0000 H 0 0 0
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+ 6 9 2 0
+ 2 12 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+25917-90-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -0.9795 0.1554 0.0129 C 0 0 0
+ -0.3607 -1.0841 -0.0731 C 0 0 0
+ -0.2176 1.3062 0.0930 C 0 0 0
+ -2.4569 0.2455 0.0128 N 0 3 0
+ 1.0255 -1.1701 -0.0793 C 0 0 0
+ -1.1342 -2.2481 -0.1541 N 0 0 0
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+ -3.0247 0.9371 -0.8136 O 0 0 0
+ -3.1047 -0.3718 0.8390 O 0 5 0
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+ -0.6825 2.2362 0.0000 H 0 0 0
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+ 3 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+ 13 20 1 0
+ 13 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98-51-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 27 1 V2000
+ 1.9623 0.0000 -0.0006 C 0 0 0
+ 0.4553 -0.0001 -0.0009 C 0 0 0
+ 2.4722 1.4425 -0.0039 C 0 0 0
+ 2.4720 -0.7183 1.2505 C 0 0 0
+ 2.4725 -0.7243 -1.2480 C 0 0 0
+ -0.2358 -1.1970 0.0018 C 0 0 0
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+ 7 22 1 0
+ 8 23 1 0
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+ 11 26 1 0
+ 11 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+47165-04-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ -1.9418 0.2705 0.0616 C 0 0 0
+ -1.8327 -1.0969 -0.2617 C 0 0 0
+ -0.6605 0.7666 0.1809 N 0 0 0
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+ 20 35 1 0
+ 21 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3475-63-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 0.5296 -0.5604 0.1503 C 0 0 0
+ -0.7844 -0.3393 -0.0521 N 0 0 0
+ 1.4278 0.4002 -0.1443 N 0 0 0
+ 0.9041 -1.6243 0.6033 O 0 0 0
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+ 8 18 1 0
+ 8 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+14129-84-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.0439 -0.3330 -0.0383 C 0 0 0
+ -1.2660 0.4109 0.0052 C 0 0 0
+ 1.2021 0.3454 -0.0193 C 0 0 0
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+ 1 4 1 0
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+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 4 9 2 0
+ 2 10 1 0
+ 4 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4376-20-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 42 1 V2000
+ -2.0292 0.6611 0.4714 C 0 0 0
+ -3.1392 -0.0620 -0.0057 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+108-45-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.0002 -1.0001 0.0000 C 0 0 0
+ -1.2009 -0.3048 -0.0002 C 0 0 0
+ 1.2009 -0.3046 0.0002 C 0 0 0
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+ 8 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+51787-42-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ 0.7846 0.0342 0.0030 C 0 0 0
+ 0.4259 -1.3387 -0.0002 C 0 0 0
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+ 21 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57470-78-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 60 60 1 V2000
+ 0.2642 0.6258 0.2517 C 0 0 0
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+ 27 60 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91575-28-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ 0.3892 0.8501 1.3566 C 0 0 0
+ -0.9308 1.4183 1.8101 C 0 0 0
+ 1.2270 1.6054 0.5569 C 0 0 0
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+ 14 29 1 0
+ 18 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+ 19 33 1 0
+ 19 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2437-56-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 38 1 V2000
+ 0.0211 -0.4730 -0.0271 C 0 0 0
+ -1.2093 0.4342 -0.0906 C 0 0 0
+ 1.2878 0.3765 -0.1482 C 0 0 0
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+ 12 37 1 0
+ 13 38 1 0
+ 13 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+102-08-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 1.9580 0.4091 -0.5041 C 0 0 0
+ 0.6345 0.1471 -0.8731 N 0 0 0
+ 2.9679 -0.4747 -0.8610 C 0 0 0
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+ -2.3680 -0.3530 -0.3200 C 0 0 0
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+ 12 24 1 0
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+ 14 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+60516-11-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 34 1 V2000
+ 0.9368 1.0692 -0.1011 C 0 0 0
+ -0.2531 1.7971 0.0070 N 0 0 0
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+ 11 28 1 0
+ 12 29 1 0
+ 13 30 1 0
+ 17 31 1 0
+ 17 32 1 0
+ 17 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+19881-18-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 1.5012 1.3927 0.0471 C 0 0 0
+ 0.4309 2.2280 0.0587 O 0 0 0
+ 2.0182 0.9411 -1.1598 C 0 0 0
+ 2.0848 0.9929 1.2423 C 0 0 0
+ -0.8177 1.7235 0.0210 C 0 0 0
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+ -3.4053 0.6780 -0.0581 C 0 0 0
+ 5.3565 -1.5745 1.0600 O 0 0 0
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+ -5.0133 -2.5819 0.0616 S 0 0 0
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+ 11 26 1 0
+ 12 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3077-12-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ 1.3728 0.0197 -0.0039 N 0 0 0
+ 2.1179 -0.9815 -0.7711 C 0 0 0
+ 2.0924 1.0441 0.7570 C 0 0 0
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+ -2.1073 0.3655 -1.1327 C 0 0 0
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+ -2.3694 1.3001 0.0000 H 0 0 0
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+ 14 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+83053-57-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 40 1 V2000
+ 0.4498 -0.1261 0.0024 C 0 0 0
+ -0.3025 -1.3215 0.0006 C 0 0 0
+ 1.9118 -0.2131 0.0017 C 0 0 0
+ -0.2091 1.1122 -0.0011 C 0 0 0
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+ 0.5089 2.2655 0.0013 O 0 0 0
+ -2.3433 -0.0329 0.0021 C 0 0 0
+ -2.7273 -2.3730 -0.0014 C 0 0 0
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+ 20 35 1 0
+ 20 36 1 0
+ 20 37 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97136-66-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ 1.9304 0.3025 -0.0014 C 0 0 0
+ 0.4732 0.5226 -0.0014 C 0 0 0
+ 2.8052 1.3925 -0.0014 C 0 0 0
+ 2.4441 -0.9969 0.0045 C 0 0 0
+ -0.3645 -0.5271 -0.0014 C 0 0 0
+ 4.1675 1.1788 -0.0014 C 0 0 0
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+ -2.6947 -1.3984 -0.0013 C 0 0 0
+ -2.3334 0.9940 0.0044 C 0 0 0
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+ -3.6957 1.1956 0.0043 C 0 0 0
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+ -2.3160 -2.3706 0.0000 H 0 0 0
+ -1.6844 1.8110 0.0000 H 0 0 0
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+ -4.7087 -2.0027 0.0000 H 0 0 0
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+ -6.3220 1.2867 0.0000 H 0 0 0
+ -6.5919 -0.5003 0.0000 H 0 0 0
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+ 13 28 1 0
+ 14 29 1 0
+ 16 30 1 0
+ 16 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+120812-51-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 44 1 V2000
+ 0.1046 -0.9391 -0.0142 C 0 0 0
+ -0.9415 -0.0010 -0.0007 C 0 0 0
+ 1.4397 -0.4883 -0.0069 C 0 0 0
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+ -2.2823 -0.4464 -0.0065 C 0 0 0
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+ -1.6891 2.2964 0.0321 C 0 0 0
+ -3.3054 0.5053 0.0083 C 0 0 0
+ -2.5527 -1.8363 -0.0280 C 0 0 0
+ 3.1765 1.3084 0.0375 C 0 0 0
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+ 3.8821 -0.9897 -0.0139 N 0 3 0
+ 0.9602 3.2965 0.0213 C 0 0 0
+ -2.9976 1.8520 0.0277 C 0 0 0
+ -4.7205 0.0700 0.0029 N 0 3 0
+ 3.3471 2.7667 -0.3792 C 0 0 0
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+ 4.4648 -0.8286 1.0435 O 0 5 0
+ 2.3862 3.6181 0.4602 C 0 0 0
+ -5.5162 0.5949 -0.7554 O 0 0 0
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+ -0.0904 3.3309 0.0000 H 0 0 0
+ -3.7781 2.5562 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 21 37 1 0
+ 21 38 1 0
+ 24 39 1 0
+ 24 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+623-17-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 1.1424 0.3307 0.1178 C 0 0 0
+ -0.2872 0.7548 0.3352 C 0 0 0
+ 2.0565 0.9924 -0.6145 C 0 0 0
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+ -2.5087 -0.1120 -0.0806 C 0 0 0
+ -3.4345 -1.1801 -0.6031 C 0 0 0
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+ 2 11 1 0
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+ 3 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 9 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13360-61-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 44 1 V2000
+ 0.0336 -0.4111 0.1054 C 0 0 0
+ -1.2290 0.4467 -0.0002 C 0 0 0
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+ 15 44 1 0
+ 15 45 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+96-91-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 0.9644 -0.3572 -0.0032 C 0 0 0
+ -0.3157 -0.8803 0.0299 C 0 0 0
+ 1.1514 1.0140 -0.0486 C 0 0 0
+ 2.1347 -1.2633 0.0160 N 0 3 0
+ -1.4112 -0.0377 0.0178 C 0 0 0
+ 0.0474 1.8643 -0.0608 C 0 0 0
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+ -2.7785 -0.6038 0.0529 N 0 3 0
+ 0.2304 3.2512 -0.1061 N 0 0 0
+ -3.7449 0.1375 0.0423 O 0 0 0
+ -2.9371 -1.8107 0.0923 O 0 5 0
+ -0.4541 -1.9079 0.0000 H 0 0 0
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+ 6 10 2 0
+ 2 15 1 0
+ 7 16 1 0
+ 10 17 1 0
+ 12 18 1 0
+ 12 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88-99-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.1754 0.7808 0.0575 C 0 0 0
+ 0.5429 -0.5754 -0.0291 C 0 0 0
+ 1.1647 1.7594 0.1078 C 0 0 0
+ -1.2521 1.1640 0.0887 C 0 0 0
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+ -0.1435 -2.9250 -0.0424 O 0 0 0
+ -1.6682 -1.3167 -0.1632 O 0 0 0
+ 0.9012 2.7615 0.0000 H 0 0 0
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+ -2.4394 2.6458 0.0000 H 0 0 0
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+ 6 12 2 0
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+ 5 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 10 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+81-63-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.9379 0.7402 0.0117 C 0 0 0
+ -0.9373 -0.7407 -0.0091 C 0 0 0
+ 0.2877 1.4458 -0.0695 C 0 0 0
+ -2.1279 1.4134 0.1684 C 0 0 0
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+ -3.4065 0.6506 0.3904 C 0 0 0
+ -2.1487 2.7730 0.1229 N 0 0 0
+ 1.5623 -0.7022 0.0425 C 0 0 0
+ 0.2906 -2.6601 0.1782 O 0 0 0
+ -3.4035 -0.6520 -0.4021 C 0 0 0
+ -2.1471 -2.7739 -0.1238 N 0 0 0
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+ -3.7726 1.6251 0.0000 H 0 0 0
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+ -1.2552 3.3072 0.0000 H 0 0 0
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+ 13 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1192-62-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 0.0206 0.0354 -0.0013 C 0 0 0
+ -1.3922 0.0038 -0.0004 C 0 0 0
+ 0.8093 1.1687 -0.0001 C 0 0 0
+ 0.8407 -1.0372 0.0024 O 0 0 0
+ -2.1163 -1.3178 -0.0020 C 0 0 0
+ -2.0228 1.0416 0.0016 O 0 0 0
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+ -3.0153 -0.8252 0.0000 H 0 0 0
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+ 4 8 1 0
+ 7 8 2 0
+ 3 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+684-93-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.2211 -0.2579 -0.0012 N 0 0 0
+ -1.0672 0.1380 -0.0003 C 0 0 0
+ 1.1658 0.6204 0.0000 N 0 0 0
+ 0.5486 -1.6859 0.0026 C 0 0 0
+ -1.3685 1.4516 0.0018 N 0 0 0
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+ 2 5 1 0
+ 2 6 2 0
+ 3 7 2 0
+ 4 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+202-98-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 35 1 V2000
+ -0.3363 -0.2437 -0.0003 C 0 0 0
+ -1.7528 -0.0583 -0.0009 C 0 0 0
+ 0.5236 0.8498 0.0017 C 0 0 0
+ -0.0081 -1.5963 0.0039 C 0 0 0
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+ -0.0569 2.1285 0.0052 C 0 0 0
+ -1.3369 -2.3282 0.0053 C 0 0 0
+ 1.3075 -1.9015 0.0049 C 0 0 0
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+ 18 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+104-04-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -1.0999 0.4418 -0.3583 C 0 0 0
+ -0.5463 -0.8104 -0.5922 C 0 0 0
+ -0.2835 1.4983 0.0226 C 0 0 0
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+ -1.1623 -1.6260 0.0000 H 0 0 0
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+ 2 14 1 0
+ 3 15 1 0
+ 4 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+71400-34-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.1777 0.1326 -0.0060 C 0 0 0
+ -1.1777 -1.2588 -0.0032 C 0 0 0
+ 0.0000 0.8131 -0.0054 O 0 0 0
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+ -3.5747 0.1279 0.0014 C 0 0 0
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+ -4.8576 0.8664 0.0038 N 0 3 0
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+ 3.5747 0.1279 0.0014 C 0 0 0
+ -5.9116 0.2561 0.0083 O 0 0 0
+ -4.8591 2.0844 0.0013 O 0 5 0
+ 3.5746 -1.2541 0.0042 C 0 0 0
+ 4.8576 0.8664 0.0011 N 0 3 0
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+ 4.8592 2.0844 -0.0018 O 0 5 0
+ -2.3809 1.8601 0.0000 H 0 0 0
+ -2.3809 -2.9863 0.0000 H 0 0 0
+ -4.4738 -1.7718 0.0000 H 0 0 0
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+ 11 24 1 0
+ 13 25 1 0
+ 17 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+56602-33-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 43 1 V2000
+ 1.6729 0.1209 -0.0203 P 0 3 0
+ 0.3367 1.0002 -0.2034 O 0 0 0
+ 1.8486 -0.3020 1.5992 N 0 0 0
+ 1.5591 -1.2739 -0.9552 N 0 0 0
+ 3.0077 1.0195 -0.5135 N 0 0 0
+ -0.7585 0.1111 -0.0802 N 0 0 0
+ 0.8919 0.5169 2.3556 C 0 0 0
+ 1.4011 -1.6958 1.7225 C 0 0 0
+ 0.8877 -0.8911 -2.2045 C 0 0 0
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+ -0.6956 -1.2819 0.0735 N 0 0 0
+ -2.7955 -0.7661 0.0529 C 0 0 0
+ -2.7899 1.6396 -0.2141 C 0 0 0
+ -1.8883 -1.7585 0.1473 N 0 0 0
+ -4.1965 -0.7429 0.0752 C 0 0 0
+ -4.1563 1.6354 -0.1894 C 0 0 0
+ -4.8569 0.4447 -0.0448 C 0 0 0
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+ 19 41 1 0
+ 20 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+126-98-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.5801 -0.0592 -0.0016 C 0 0 0
+ -0.8500 0.0138 -0.0004 C 0 0 0
+ 1.3992 1.2057 0.0007 C 0 0 0
+ 1.1858 -1.2439 0.0008 C 0 0 0
+ -1.9845 0.0717 0.0005 N 0 0 0
+ 2.2687 0.6426 0.0000 H 0 0 0
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+ 0.5297 1.7688 0.0000 H 0 0 0
+ 0.6228 -2.1135 0.0000 H 0 0 0
+ 2.2204 -1.2967 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 3 0
+ 3 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+67-21-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ 1.6005 -0.4025 -0.5158 C 0 0 1
+ 0.3947 0.2960 0.1159 C 0 0 0
+ 2.8707 0.2242 -0.0010 C 0 0 0
+ 1.5804 -1.8285 -0.1633 N 0 0 0
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+ 10 22 1 0
+ 10 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1596-84-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ 0.7284 -0.2225 -0.0156 C 0 0 0
+ -0.6098 0.4701 0.0076 C 0 0 0
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+ 8 19 1 0
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+ 9 22 1 0
+ 10 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1646-75-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 0.3652 -0.7191 0.0000 C 0 0 0
+ -1.1418 -0.7157 0.0000 C 0 0 0
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+ 8 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+104775-36-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 53 1 V2000
+ -6.9808 -0.5143 -0.4056 C 0 0 0
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+ 27 52 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+88-14-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ 0.1125 0.0633 -0.0013 C 0 0 0
+ -1.3522 0.0621 -0.0003 C 0 0 0
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+ 7 11 1 0
+ 8 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+84-58-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.4569 0.6909 0.0024 C 0 0 0
+ -1.4569 -0.6909 0.0012 C 0 0 0
+ -0.1665 1.4207 0.0022 C 0 0 0
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+ 7 13 1 0
+ 10 14 1 0
+ 7 10 2 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+52101-40-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ 0.7536 0.2854 0.0183 C 0 0 0
+ -0.7132 0.2849 -0.0218 C 0 0 0
+ 1.1220 1.6237 0.0303 C 0 0 0
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+ 23 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+529-19-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.3967 0.3084 0.0030 C 0 0 0
+ 0.2016 -0.9530 0.0010 C 0 0 0
+ 0.4028 1.4534 0.0023 C 0 0 0
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+ 7 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+58430-01-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ 0.9123 0.0995 0.0033 C 0 0 0
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+ 21 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+11056-06-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+362372 1 V2000
+ -22.8707 2.8951 -4.1159 C 0 0 0
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+194362 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2922-54-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 13 1 V2000
+ -0.2556 -1.0286 0.2775 C 0 0 0
+ -1.3214 0.0182 0.4757 C 0 0 0
+ 0.9084 -0.9349 0.9393 O 0 0 0
+ -0.4508 -1.9549 -0.4733 O 0 0 0
+ -2.5375 -0.3223 -0.3880 C 0 0 0
+ -3.6033 0.7246 -0.1898 C 0 0 0
+ -3.4076 1.6598 0.5743 O 0 0 0
+ -4.6643 0.6392 -0.7931 O 0 0 0
+ 9.3310 0.7289 -0.2637 Na 0 3 0
+ -0.6089 0.5275 0.0000 H 0 0 0
+ -1.6998 0.8080 0.0000 H 0 0 0
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+ -3.2500 -0.8316 0.0000 H 0 0 0
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+ 6 7 2 0
+ 6 8 1 0
+ 2 10 1 0
+ 2 11 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2782-91-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ -0.0034 -0.1161 -0.0036 C 0 0 0
+ -1.1419 0.5955 -0.1218 N 0 0 0
+ 1.1772 0.5191 0.1345 N 0 0 0
+ -0.0577 -1.8272 -0.0219 S 0 0 0
+ -2.1922 0.4709 0.8919 C 0 0 0
+ -1.3290 1.4937 -1.2639 C 0 0 0
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+ -2.0987 -0.3168 0.0000 H 0 0 0
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+ 7 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+109875-50-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 0.8316 -0.1111 0.0178 C 0 0 0
+ -0.6456 -0.0529 0.0083 C 0 0 0
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+ -2.6870 1.0713 0.5888 C 0 0 0
+ 3.5473 -0.2334 0.0381 C 0 0 0
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+ 3.4264 -2.5942 0.4819 N 0 0 0
+ -3.4126 0.0557 -0.0086 C 0 0 0
+ 4.8576 0.0585 -0.0169 N 0 0 0
+ 4.9844 1.3469 -0.2530 C 0 0 0
+ -4.8917 0.1140 -0.0181 N 0 3 0
+ -5.4673 1.0565 0.4955 O 0 0 0
+ -5.5331 -0.7806 -0.5394 O 0 5 0
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+ 6 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 13 25 1 0
+ 13 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5221-17-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ -0.6594 0.8778 -0.4862 C 0 0 0
+ -1.8038 1.8218 -0.2212 C 0 0 0
+ 0.5529 1.2997 0.3466 C 0 0 0
+ -1.1896 -0.9498 0.0075 Br 0 0 0
+ -2.8424 1.4004 0.2284 O 0 0 0
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+ -1.6352 2.9216 0.0000 H 0 0 0
+ 1.4046 2.0156 0.0000 H 0 0 0
+ 0.0030 2.2669 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+602-60-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.0002 -0.7172 -0.0025 C 0 0 0
+ -1.2046 -0.0160 -0.0013 C 0 0 0
+ 1.2042 -0.0158 -0.0015 C 0 0 0
+ 0.0005 -2.1989 0.0014 N 0 3 0
+ -1.2047 1.4506 0.0009 C 0 0 0
+ -2.4423 -0.6940 -0.0027 C 0 0 0
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+ -2.4423 2.1288 0.0016 C 0 0 0
+ -3.5972 0.0200 -0.0019 C 0 0 0
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+ 8 19 1 0
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+ 12 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+ 17 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92-69-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ 0.2555 -0.0001 -0.0019 C 0 0 0
+ -1.2281 0.0002 -0.0019 C 0 0 0
+ 0.9539 1.1344 -0.4108 C 0 0 0
+ 0.9536 -1.1333 0.4126 C 0 0 0
+ -1.9276 -1.1328 -0.4123 C 0 0 0
+ -1.9273 1.1318 0.4141 C 0 0 0
+ 2.3331 1.1313 -0.4093 C 0 0 0
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+ -3.3073 1.1266 0.4120 C 0 0 0
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+ 6 17 1 0
+ 7 18 1 0
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+ 9 20 1 0
+ 10 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+695-99-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -2.1580 -0.9845 -0.0004 Cl 0 0 0
+ -0.5655 -0.2935 -0.0019 C 0 0 0
+ -0.3964 1.1758 0.0000 C 0 0 0
+ 0.5131 -1.0922 0.0007 C 0 0 0
+ -1.3714 1.8996 0.0027 O 0 0 0
+ 0.9592 1.7623 -0.0008 C 0 0 0
+ 1.8658 -0.5047 -0.0001 C 0 0 0
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+ 2 1 1 0
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+ 6 3 1 0
+ 7 4 1 0
+ 8 6 2 0
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+ 7 8 1 0
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+ 6 11 1 0
+ 8 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+122-57-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.8454 0.2585 -0.0009 C 0 0 0
+ -0.5882 0.5846 0.0000 C 0 0 0
+ 1.7998 1.2822 0.0004 C 0 0 0
+ 1.2630 -1.0769 0.0028 C 0 0 0
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+ 0.5609 -1.8419 0.0000 H 0 0 0
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+ 9 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+16757-80-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.3791 -0.3568 -0.0014 C 0 0 0
+ -1.7460 -0.0269 -0.0011 C 0 0 0
+ 0.5867 0.6653 -0.0002 C 0 0 0
+ 0.0284 -1.7626 0.0032 C 0 0 0
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+ 0.1775 2.0120 0.0017 C 0 0 0
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+ -1.0072 -2.7964 0.0079 C 0 0 0
+ -1.1394 2.3380 0.0001 C 0 0 0
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+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+27758-60-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ -0.0001 -1.2717 0.0101 N 0 0 0
+ 1.2095 -0.5725 0.0065 C 0 0 0
+ -1.2104 -0.5737 0.0031 C 0 0 0
+ 0.0006 -2.6376 0.0149 N 0 0 0
+ 1.7938 -0.1861 1.2059 C 0 0 0
+ 1.8335 -0.2670 -1.1968 C 0 0 0
+ -1.8281 -0.2388 1.2018 C 0 0 0
+ -1.7962 -0.2081 -1.2022 C 0 0 0
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+ -3.0242 0.4510 1.1912 C 0 0 0
+ -2.9927 0.4817 -1.2055 C 0 0 0
+ 3.6056 0.8114 -0.0008 C 0 0 0
+ -3.6075 0.8084 -0.0109 C 0 0 0
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+ -4.9133 1.5608 -0.0185 C 0 0 0
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+ -5.8009 2.0722 0.0000 H 0 0 0
+ -5.4247 0.6732 0.0000 H 0 0 0
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+ 15 27 1 0
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+ 16 30 1 0
+ 16 31 1 0
+ 16 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+104-40-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 40 1 V2000
+ 2.6691 -0.6593 -0.0123 C 0 0 0
+ 3.2894 -0.3790 1.1914 C 0 0 0
+ 3.2918 -0.3397 -1.2045 C 0 0 0
+ 1.3147 -1.3199 -0.0246 C 0 0 0
+ 4.5333 0.2213 1.2053 C 0 0 0
+ 4.5361 0.2608 -1.1960 C 0 0 0
+ 0.2238 -0.2472 -0.0046 C 0 0 0
+ 5.1604 0.5431 0.0101 C 0 0 0
+ -1.1512 -0.9180 -0.0171 C 0 0 0
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+ -2.2421 0.1547 0.0028 C 0 0 0
+ -3.6172 -0.5160 -0.0097 C 0 0 0
+ -4.7080 0.5567 0.0103 C 0 0 0
+ -6.0831 -0.1140 -0.0022 C 0 0 0
+ -7.1739 0.9587 0.0177 C 0 0 0
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+ -6.2887 1.6752 0.0000 H 0 0 0
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+ -9.0483 1.3114 0.0000 H 0 0 0
+ -9.5725 -0.2114 0.0000 H 0 0 0
+ -8.0497 -0.7356 0.0000 H 0 0 0
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+ 16 39 1 0
+ 16 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+83621-06-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 50 1 V2000
+ -2.7661 2.4054 0.2178 C 0 0 0
+ -3.8190 1.3702 0.1530 C 0 0 0
+ -2.3494 3.0560 -0.9463 C 0 0 0
+ -2.1881 2.7413 1.4429 C 0 0 0
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+ 25 48 1 0
+ 29 49 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+14667-55-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.6653 0.7897 0.0019 C 0 0 0
+ -1.1054 -0.5223 0.0007 C 0 0 0
+ 0.6297 1.0521 0.0016 N 0 0 0
+ -1.6630 1.9191 -0.0027 C 0 0 0
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+ 8 16 1 0
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+ 9 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+823-86-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -2.8632 0.4638 -0.0003 N 0 0 0
+ -3.7031 -0.6763 -0.0024 O 0 0 0
+ -1.4744 0.3085 -0.0005 C 0 0 0
+ -0.6495 1.4257 0.0015 C 0 0 0
+ -0.9164 -0.9637 0.0031 C 0 0 0
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+ -3.2805 1.4181 0.0000 H 0 0 0
+ -4.3209 -1.5149 0.0000 H 0 0 0
+ -1.0653 2.3807 0.0000 H 0 0 0
+ -1.5328 -1.8033 0.0000 H 0 0 0
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+ 9 8 1 0
+ 7 8 1 0
+ 1 10 1 0
+ 2 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+79455-30-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 38 1 V2000
+ 3.3394 0.2345 -0.0733 C 0 0 0
+ 2.6430 -1.0205 -0.4278 C 0 0 0
+ 4.6357 0.4855 -0.5394 C 0 0 0
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+ -0.6846 -2.5043 0.3153 C 0 0 0
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+ -1.4054 -3.8031 -0.0516 C 0 0 0
+ -2.3976 -0.7958 0.6054 C 0 0 0
+ -3.1772 0.3578 0.1084 C 0 0 0
+ -2.6046 -1.2344 1.7200 O 0 0 0
+ -4.1569 0.9541 0.9116 C 0 0 0
+ -2.9451 0.8742 -1.1668 C 0 0 0
+ -4.8581 2.0313 0.3995 C 0 0 0
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+ 12 30 1 0
+ 13 31 1 0
+ 13 32 1 0
+ 13 33 1 0
+ 17 34 1 0
+ 18 35 1 0
+ 19 36 1 0
+ 21 37 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+606-35-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -1.0414 -0.0098 0.0861 C 0 0 0
+ -0.3375 -1.2055 0.0740 C 0 0 0
+ -0.3559 1.1960 0.0762 C 0 0 0
+ -2.4003 -0.0201 0.1020 O 0 0 0
+ 1.0435 -1.1923 0.0521 C 0 0 0
+ -1.0659 -2.4940 0.0850 N 0 3 0
+ 1.0255 1.2038 0.0543 C 0 0 0
+ -1.1038 2.4734 0.0886 N 0 3 0
+ -2.8296 0.0163 -1.2605 C 0 0 0
+ 1.7246 0.0112 0.0423 C 0 0 0
+ -0.7023 -3.4052 -0.6368 O 0 0 0
+ -2.0288 -2.6431 0.8158 O 0 5 0
+ -0.7593 3.3879 -0.6384 O 0 0 0
+ -2.0637 2.6099 0.8259 O 0 5 0
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+ 3.8055 1.0819 0.0106 O 0 0 0
+ 3.8215 -1.0277 0.0091 O 0 5 0
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+ 15 16 2 0
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+ 7 10 2 0
+ 5 18 1 0
+ 7 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+316-49-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.0472 -0.1508 -0.0023 C 0 0 0
+ -1.4641 -0.5431 -0.0018 C 0 0 0
+ 0.2856 1.2749 -0.0007 C 0 0 0
+ 0.9553 -1.1060 0.0013 C 0 0 0
+ -2.4569 0.4588 0.0003 C 0 0 0
+ -1.8361 -1.8885 -0.0030 C 0 0 0
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+ -2.0832 1.8697 0.0014 C 0 0 0
+ -3.8075 0.0826 0.0008 C 0 0 0
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+ -4.1477 -1.2387 -0.0007 C 0 0 0
+ -4.8835 1.1377 0.0036 C 0 0 0
+ 3.9897 1.0980 -0.0023 C 0 0 0
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+ -1.1031 -2.6379 0.0000 H 0 0 0
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+ 16 28 1 0
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+ 16 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+125-33-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 0.5145 0.0563 0.4137 C 0 0 0
+ -0.9405 0.0573 0.0212 C 0 0 0
+ 1.1882 -1.1461 -0.1813 C 0 0 0
+ 1.1622 1.3181 -0.0784 C 0 0 0
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+ -1.4411 -0.9522 -0.7799 C 0 0 0
+ -1.7757 1.0644 0.4667 C 0 0 0
+ 2.4109 -1.0844 -0.7180 N 0 0 0
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+ 2.3858 1.3273 -0.6164 N 0 0 0
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+ -0.1821 -1.1916 2.4630 C 0 0 0
+ -2.7755 -0.9512 -1.1399 C 0 0 0
+ -3.1106 1.0654 0.1065 C 0 0 0
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+ -0.9943 -0.6384 0.0000 H 0 0 0
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+ 12 23 1 0
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+ 12 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105-39-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ -0.1747 0.0040 -0.0007 C 0 0 0
+ -1.4309 0.4770 0.0004 O 0 0 0
+ 0.9903 0.9600 0.0015 C 0 0 0
+ 0.0220 -1.1881 0.0016 O 0 0 0
+ -2.5534 -0.4441 -0.0017 C 0 0 0
+ 2.5332 0.0271 -0.0006 Cl 0 0 0
+ -3.8626 0.3476 0.0001 C 0 0 0
+ 1.6681 1.8386 0.0000 H 0 0 0
+ 0.1939 1.7328 0.0000 H 0 0 0
+ -3.2312 -1.3227 0.0000 H 0 0 0
+ -1.7571 -1.2169 0.0000 H 0 0 0
+ -3.2884 1.2971 0.0000 H 0 0 0
+ -4.8121 0.9218 0.0000 H 0 0 0
+ -4.4368 -0.6019 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 3 6 1 0
+ 5 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+ 7 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+583-78-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.6222 0.9198 0.0019 C 0 0 0
+ -1.2260 -0.3302 0.0006 C 0 0 0
+ 0.7611 1.0192 0.0017 C 0 0 0
+ -1.3855 2.0444 -0.0022 O 0 0 0
+ -0.4476 -1.4728 -0.0010 C 0 0 0
+ -2.9573 -0.4586 0.0003 Cl 0 0 0
+ 1.5354 -0.1263 0.0002 C 0 0 0
+ 0.9310 -1.3713 -0.0012 C 0 0 0
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+ 1.2148 1.9528 0.0000 H 0 0 0
+ -1.9684 2.9032 0.0000 H 0 0 0
+ -0.8987 -2.4076 0.0000 H 0 0 0
+ 1.5138 -2.2302 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 5 8 2 0
+ 7 9 1 0
+ 7 8 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 8 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+25082-33-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ -0.2956 -0.0514 -0.0020 C 0 0 0
+ -1.7326 -0.3544 -0.0017 C 0 0 0
+ 0.1227 1.3522 0.0003 C 0 0 0
+ 0.6476 -1.0650 0.0013 C 0 0 0
+ -2.6617 0.7096 0.0009 C 0 0 0
+ -2.2061 -1.6658 -0.0033 C 0 0 0
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+ -0.8947 2.4023 0.0028 C 0 0 0
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+ -2.2064 2.0929 0.0031 C 0 0 0
+ -4.0286 0.3902 0.0017 C 0 0 0
+ -3.5020 -1.8983 -0.0025 N 0 0 0
+ 2.4305 0.6586 -0.0033 C 0 0 0
+ 2.9955 -1.7496 0.0055 C 0 0 0
+ -4.3974 -0.9246 -0.0001 C 0 0 0
+ 3.8096 0.9515 -0.0036 C 0 0 0
+ 4.3087 -1.4000 0.0062 C 0 0 0
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+ 0.3432 -2.0675 0.0000 H 0 0 0
+ -1.5304 -2.4665 0.0000 H 0 0 0
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+ -0.6003 3.4078 0.0000 H 0 0 0
+ -2.9146 2.8650 0.0000 H 0 0 0
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+ -5.4163 -1.1686 0.0000 H 0 0 0
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+ 8 22 1 0
+ 10 23 1 0
+ 11 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1120-71-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.5526 -0.0954 0.0653 S 0 0 0
+ 0.7398 -1.2750 0.6202 C 0 0 0
+ 0.2880 0.9418 -0.7093 O 0 0 0
+ -1.3798 -0.6553 -0.9454 O 0 0 0
+ -1.0762 0.6619 1.1477 O 0 0 0
+ 2.0120 -0.6078 0.0243 C 0 0 0
+ 1.6116 0.8739 -0.1435 C 0 0 0
+ -0.0163 -1.9315 0.0000 H 0 0 0
+ 1.3044 -2.1020 0.0000 H 0 0 0
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+ 2.9570 -0.2768 0.0000 H 0 0 0
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+ 1.5578 1.8737 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 1 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 6 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 6 10 1 0
+ 6 11 1 0
+ 7 12 1 0
+ 7 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4543-63-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 1.7099 -0.1024 -0.0560 C 0 0 0
+ 0.4872 0.3774 -0.3581 N 0 0 0
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+ 1.8499 -1.2779 0.2240 O 0 0 0
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+ 6 14 1 0
+ 6 15 1 0
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+ 10 18 1 0
+ 10 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+74339-99-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 44 1 V2000
+ 0.3079 0.0118 0.0024 C 0 0 0
+ -0.8222 -0.7889 0.0009 C 0 0 0
+ -0.0477 1.4219 0.0038 C 0 0 0
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+ 25 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55256-55-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 56 1 V2000
+ 3.0125 0.1677 -0.1146 C 0 0 0
+ 2.2945 -0.9756 0.1664 C 0 0 0
+ 4.4998 0.4288 -0.2264 C 0 0 1
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+ 30 52 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13177-31-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ 1.5318 -0.0610 0.0157 C 0 0 0
+ 0.2550 -0.7735 0.0109 C 0 0 0
+ 1.3512 1.2193 -0.0036 C 0 0 0
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+ -2.1859 2.6935 -0.0622 C 0 0 0
+ -2.5463 -1.7894 -0.7883 O 0 0 0
+ -3.7946 -1.0850 0.7596 O 0 5 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111901-39-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 42 1 V2000
+ -0.9485 -0.2093 0.0888 C 0 0 0
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+ 22 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+580-17-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ -0.2840 0.6531 -0.0028 C 0 0 0
+ -0.4945 -0.7486 -0.0009 C 0 0 0
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+ 11 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112965-21-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 70 73 1 V2000
+ -0.0631 -1.8565 -1.2229 C 0 0 2
+ -0.9772 -2.2687 -0.0343 C 0 0 1
+ 1.3390 -1.9671 -0.7026 C 0 0 0
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+ 30 70 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2498-76-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.0984 0.1197 -0.0020 C 0 0 0
+ -1.5594 -0.0443 -0.0012 C 0 0 0
+ 0.4550 1.4750 -0.0005 C 0 0 0
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+ -0.0667 3.5913 0.0000 H 0 0 0
+ -2.4202 3.2738 0.0000 H 0 0 0
+ -4.3983 1.7859 0.0000 H 0 0 0
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+ 14 26 1 0
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+ 16 28 1 0
+ 16 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5910-89-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.5564 0.6919 0.0019 C 0 0 0
+ -0.5565 -0.6919 0.0007 C 0 0 0
+ 0.5878 1.3525 0.0014 N 0 0 0
+ -1.8615 1.4455 -0.0027 C 0 0 0
+ 0.5878 -1.3525 -0.0008 N 0 0 0
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+ -1.3543 2.3239 0.0000 H 0 0 0
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+ -2.3688 -0.5671 0.0000 H 0 0 0
+ -2.7399 -1.9528 0.0000 H 0 0 0
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+ 4 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97-41-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 34 1 V2000
+ 1.0053 -0.2391 -0.1306 C 0 0 0
+ -0.1893 0.1420 0.7461 C 0 0 0
+ 0.3487 1.1340 -0.2871 C 0 0 0
+ 2.2772 -0.0999 0.6654 C 0 0 0
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+ -0.4940 1.3754 -1.5410 C 0 0 0
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+ 13 30 1 0
+ 13 31 1 0
+ 14 32 1 0
+ 14 33 1 0
+ 14 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+604-75-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ 1.4627 -3.8689 0.3751 Cl 0 0 0
+ 0.3057 -2.6374 -0.0231 C 0 0 0
+ 0.5835 -1.3176 0.2517 C 0 0 0
+ -0.8953 -2.9828 -0.6229 C 0 0 0
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+ 11 24 1 0
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+ 13 26 1 0
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+ 17 29 1 0
+ 18 30 1 0
+ 20 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+74-97-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 5 4 1 V2000
+ -0.6629 -0.9597 0.0000 C 0 0 0
+ -2.0622 0.1773 0.0000 Cl 0 0 0
+ 1.0146 0.0656 0.0000 Br 0 0 0
+ -1.6725 -1.9488 0.0000 H 0 0 0
+ 0.2058 -2.0746 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3083-23-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ 0.2013 0.0010 0.0952 C 0 0 0
+ -0.8535 0.0059 1.2035 C 0 0 0
+ 1.6328 -0.9546 0.6321 Cl 0 0 0
+ -0.4940 -0.7428 -1.3929 Cl 0 0 0
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+ -2.0499 -0.6119 0.7251 O 0 0 0
+ -0.6029 -1.0360 0.0000 H 0 0 0
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+ -3.1210 1.0167 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 6 7 1 0
+ 2 8 1 0
+ 6 9 1 0
+ 6 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+107-35-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.9329 0.0000 -0.6840 C 0 0 0
+ -0.7194 0.0000 0.0648 S 0 0 0
+ 1.9928 0.0000 0.4194 C 0 0 0
+ -1.6469 0.0000 -1.1419 O 0 0 0
+ -1.0122 -1.2434 0.6872 O 0 0 0
+ -1.0122 1.2434 0.6872 O 0 0 0
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+ 3 7 1 0
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+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+23491-44-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 61 1 V2000
+ 0.7834 0.2192 0.1595 C 0 0 0
+ -0.6322 0.6451 0.1372 C 0 0 0
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+ 32 56 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2902-96-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.1862 -0.8494 -0.3483 C 0 0 0
+ -0.8959 0.0788 -0.0109 N 0 3 0
+ 1.3640 -0.0682 -0.9342 C 0 0 0
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+ 4 12 1 0
+ 4 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+57775-29-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 46 1 V2000
+ 2.0903 0.6141 0.0389 C 0 0 0
+ 2.8232 -0.6647 0.0438 C 0 0 0
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+ 22 44 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+818-61-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 1.0264 -0.1222 0.0213 C 0 0 0
+ -0.2662 0.1768 0.2597 O 0 0 0
+ 2.0600 0.9111 0.1747 C 0 0 0
+ 1.3376 -1.2476 -0.3157 O 0 0 0
+ -1.2874 -0.8441 0.1081 C 0 0 0
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+ -2.6576 -0.2476 0.4364 C 0 0 0
+ -2.9312 0.8358 -0.4543 O 0 0 0
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+ 6 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2160-93-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 29 1 V2000
+ 0.0910 -0.0577 -0.0551 N 0 0 0
+ 1.5346 -0.2254 0.1585 C 0 0 0
+ -0.0705 1.0729 -0.9790 C 0 0 0
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+ -2.1631 2.3104 0.0000 H 0 0 0
+ -1.7723 1.0584 0.0000 H 0 0 0
+ -1.8271 -2.8682 0.0000 H 0 0 0
+ -0.5500 -2.7166 0.0000 H 0 0 0
+ -0.6922 3.4267 0.0000 H 0 0 0
+ -3.3538 -0.9290 0.0000 H 0 0 0
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+ 8 25 1 0
+ 8 26 1 0
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+ 9 28 1 0
+ 10 29 1 0
+ 11 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+64431-93-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 48 1 V2000
+ -1.9803 0.0594 0.0084 C 0 0 0
+ -1.8303 -1.3333 -0.1494 C 0 0 0
+ -0.7143 0.6032 0.0698 N 0 0 0
+ -3.2522 0.6083 0.0760 C 0 0 0
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+ -2.9639 -2.1522 -0.2423 C 0 0 0
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+ -6.7629 -0.0711 -0.7254 N 0 0 0
+ -6.0365 1.3184 0.8708 N 0 0 0
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+ -7.9569 0.7234 -0.3920 C 0 0 0
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+ 5.8989 0.2659 0.0306 C 0 0 0
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+ 22 40 1 0
+ 24 41 1 0
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+ 25 43 1 0
+ 25 44 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+528-75-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.7413 0.4495 0.0080 C 0 0 0
+ -1.1405 -0.8902 -0.0413 C 0 0 0
+ 0.6006 0.7646 0.0348 C 0 0 0
+ -1.7569 1.5262 0.0253 N 0 3 0
+ -0.1734 -1.8999 -0.0631 C 0 0 0
+ -2.5708 -1.2352 -0.0706 C 0 0 0
+ 1.5519 -0.2408 0.0130 C 0 0 0
+ -1.6470 2.4790 -0.7254 O 0 0 0
+ -2.7023 1.4594 0.7903 O 0 5 0
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+ -2.9134 -2.3975 -0.1134 O 0 0 0
+ 2.9905 0.1062 0.0415 N 0 3 0
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+ 3.3346 1.2738 0.0840 O 0 5 0
+ 0.8979 1.7567 0.0000 H 0 0 0
+ -0.4617 -2.8946 0.0000 H 0 0 0
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+ 7 12 1 0
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+ 12 14 1 0
+ 7 10 2 0
+ 3 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+71-36-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ -0.1337 -0.3464 0.0000 C 0 0 0
+ -1.3863 0.5322 0.0000 C 0 0 0
+ 1.1121 0.5417 0.0000 C 0 0 0
+ -2.6322 -0.3559 0.0000 C 0 0 0
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+ -0.8946 -1.2053 0.0000 H 0 0 0
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+ -3.2983 0.5785 0.0000 H 0 0 0
+ -3.5666 -1.0220 0.0000 H 0 0 0
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+ 2 8 1 0
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+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+482-44-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ 0.3903 0.5068 -0.4565 C 0 0 0
+ 0.6420 -0.8312 -0.1866 C 0 0 0
+ 1.3810 1.4587 -0.2408 C 0 0 0
+ -0.8243 0.8866 -0.9376 O 0 0 0
+ 1.9027 -1.2252 0.3064 C 0 0 0
+ -0.3171 -1.7627 -0.3934 O 0 0 0
+ 2.6394 1.0619 0.2517 C 0 0 0
+ 1.4234 2.7972 -0.4079 O 0 0 0
+ -1.6456 1.1748 0.1957 C 0 0 0
+ 2.9000 -0.2748 0.5245 C 0 0 0
+ 2.1455 -2.6444 0.5848 C 0 0 0
+ -0.0992 -3.0619 -0.1401 C 0 0 0
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+ -3.0128 1.6039 -0.2710 C 0 0 0
+ 1.1389 -3.5248 0.3544 C 0 0 0
+ -0.9937 -3.8633 -0.3418 O 0 0 0
+ -4.0842 1.1090 0.2976 C 0 0 0
+ -5.0621 0.2991 -0.5141 C 0 0 0
+ -4.3389 1.3495 1.7633 C 0 0 0
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+ -1.8506 2.1444 0.0000 H 0 0 0
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+ 19 29 1 0
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+ 20 32 1 0
+ 20 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+36536-46-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -1.0780 -0.0420 0.5203 C 0 0 0
+ -0.1525 -1.1300 -0.0617 C 0 0 0
+ -0.0913 0.8914 -0.0352 O 0 0 0
+ -2.3653 0.0268 -0.3037 C 0 0 0
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+ -1.4296 0.9150 0.0000 H 0 0 0
+ -0.9071 -1.8156 0.0000 H 0 0 0
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+ -2.3109 1.0449 0.0000 H 0 0 0
+ -3.3834 0.0812 0.0000 H 0 0 0
+ -2.4197 -0.9913 0.0000 H 0 0 0
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+ 5 6 2 0
+ 3 5 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+478-08-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.3068 0.4115 0.1072 C 0 0 0
+ -0.1393 -0.9864 0.0549 C 0 0 0
+ 0.8681 1.2969 0.0798 C 0 0 0
+ -1.5956 0.9528 0.1912 C 0 0 0
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+ -1.1317 -2.8507 0.0000 H 0 0 0
+ -1.8976 3.3306 0.0000 H 0 0 0
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+ 19 29 1 0
+ 20 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+159092-76-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 1.2703 0.1548 0.0135 C 0 0 0
+ 0.2816 -0.9269 -0.0164 C 0 0 0
+ 0.8130 1.4918 0.0326 C 0 0 0
+ 2.6414 -0.1079 0.0291 C 0 0 0
+ -1.0915 -0.5915 -0.0249 C 0 0 0
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+ -1.4848 0.7670 -0.0052 C 0 0 0
+ -2.0455 -1.6180 -0.0535 C 0 0 0
+ -0.2881 -3.2459 -0.0650 C 0 0 0
+ -1.0398 3.1672 0.0440 N 0 3 0
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+ -1.6388 -2.9202 -0.0725 C 0 0 0
+ -3.4891 -1.2904 -0.0624 N 0 3 0
+ -1.9051 3.5110 0.8292 O 0 0 0
+ -0.5567 3.9797 -0.7241 O 0 5 0
+ -4.2500 -1.8713 0.6907 O 0 0 0
+ -3.9159 -0.4400 -0.8227 O 0 5 0
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+ -2.4999 1.0041 0.0000 H 0 0 0
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+ 15 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+24140-30-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 51 52 1 V2000
+ -1.5971 0.9279 0.0997 C 0 0 0
+ -2.9499 0.7597 0.1700 N 0 0 0
+ -1.0584 2.2118 -0.0415 C 0 0 0
+ -0.7492 -0.1834 0.1748 C 0 0 0
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+ -4.9514 -0.5214 -0.1981 C 0 0 0
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+ -5.5382 -1.7002 -0.6734 C 0 0 0
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+ -6.9028 -1.8648 -0.6002 C 0 0 0
+ -7.1199 0.3071 0.4229 C 0 0 0
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+ -9.0434 -1.0301 0.0142 O 0 0 0
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+ -9.5761 0.1530 0.6131 C 0 0 0
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+ 7.9599 -1.1970 -0.0845 C 0 0 0
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+ -1.6763 3.0264 0.0000 H 0 0 0
+ -1.1454 -1.1259 0.0000 H 0 0 0
+ -2.9029 -1.1740 0.0000 H 0 0 0
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+ 25 47 1 0
+ 25 48 1 0
+ 26 49 1 0
+ 26 50 1 0
+ 26 51 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+120-12-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -1.2042 0.7334 -0.0028 C 0 0 0
+ -1.2042 -0.7333 -0.0016 C 0 0 0
+ -0.0002 1.4347 -0.0028 C 0 0 0
+ -2.4424 1.4115 0.0018 C 0 0 0
+ -0.0002 -1.4346 0.0001 C 0 0 0
+ -2.4424 -1.4115 -0.0017 C 0 0 0
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+ -3.5969 0.6976 0.0073 C 0 0 0
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+ -3.5969 -0.6977 -0.0030 C 0 0 0
+ 2.4422 1.4113 -0.0010 C 0 0 0
+ 2.4421 -1.4114 0.0020 C 0 0 0
+ 3.5971 0.6974 0.0006 C 0 0 0
+ 3.5970 -0.6975 0.0020 C 0 0 0
+ -0.0003 2.4805 0.0000 H 0 0 0
+ -2.4700 2.4570 0.0000 H 0 0 0
+ -0.0003 -2.4804 0.0000 H 0 0 0
+ -2.4699 -2.4570 0.0000 H 0 0 0
+ -4.5104 1.2068 0.0000 H 0 0 0
+ -4.5104 -1.2069 0.0000 H 0 0 0
+ 2.4697 2.4568 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 8 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1421-63-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ 0.1475 0.0664 0.2406 C 0 0 0
+ -0.3617 -1.2379 0.1149 C 0 0 0
+ 1.5776 0.2782 0.4759 C 0 0 0
+ -0.7189 1.1640 0.1340 C 0 0 0
+ -1.7141 -1.4301 -0.1073 C 0 0 0
+ 0.4703 -2.3052 0.2106 O 0 0 0
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+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 14 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+155798-37-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 65 68 1 V2000
+ 6.1935 -1.0189 0.0736 C 0 0 0
+ 5.5476 0.0741 -0.5380 C 0 0 0
+ 7.2144 -0.7794 1.0306 C 0 0 0
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+ 32 65 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+77191-36-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
+ 2.0957 -0.0102 0.4299 C 0 0 0
+ 0.9145 0.0222 1.1794 N 0 0 0
+ 2.7611 1.1711 0.1283 C 0 0 0
+ 2.6081 -1.2238 -0.0090 C 0 0 0
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+ 16 34 1 0
+ 18 35 1 0
+ 18 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+104485-01-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 61 63 1 V2000
+ 4.9198 0.0078 0.0765 C 0 0 2
+ 3.6798 -0.8780 -0.0599 C 0 0 2
+ 4.7107 1.2600 -0.6628 N 0 0 0
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+ 27 61 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4463-22-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 1.0992 -0.0875 0.0705 C 0 0 0
+ 2.5774 0.0172 0.0022 C 0 0 0
+ 0.3696 0.8206 0.8365 C 0 0 0
+ 0.4371 -1.0904 -0.6357 C 0 0 0
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+ -1.6616 -0.2825 0.1973 C 0 0 0
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+ -3.0549 -0.3809 0.2613 N 0 0 0
+ -3.8244 0.5300 -0.3669 C 0 0 0
+ -3.6575 -1.4376 0.9861 O 0 0 0
+ -4.3610 1.7156 0.3929 C 0 0 0
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+ 15 27 1 0
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+ 16 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+537-92-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -0.0725 0.5547 -0.2923 C 0 0 0
+ 0.5816 -0.6656 -0.3979 C 0 0 0
+ 0.6344 1.6874 0.0904 C 0 0 0
+ -1.4397 0.6442 -0.5765 N 0 0 0
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+ -2.3148 -0.1565 0.0634 C 0 0 0
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+ 2.6431 -2.0735 -0.2360 C 0 0 0
+ -3.7690 -0.1515 -0.3320 C 0 0 0
+ -1.9320 -0.8810 0.9576 O 0 0 0
+ 0.0335 -1.5200 0.0000 H 0 0 0
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+ -3.7655 0.8636 0.0000 H 0 0 0
+ -4.7841 -0.1480 0.0000 H 0 0 0
+ -3.7725 -1.1666 0.0000 H 0 0 0
+ 1 2 2 0
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+ 9 17 1 0
+ 9 18 1 0
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+ 10 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+96918-15-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 33 1 V2000
+ -0.1144 -0.2366 -0.0018 C 0 0 0
+ -1.4913 0.0528 -0.0014 C 0 0 0
+ 0.8184 0.8236 -0.0004 C 0 0 0
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+ -3.7993 -0.6826 -0.0014 C 0 0 0
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+ 18 28 1 0
+ 19 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+125974-08-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 0.1520 0.8233 0.2306 C 0 0 0
+ 0.2200 -0.4949 0.0572 C 0 0 0
+ 1.5702 1.3206 0.3850 C 0 0 0
+ -1.1006 1.6606 0.2607 C 0 0 0
+ 1.6230 -0.9204 0.0862 C 0 0 0
+ -1.1419 -1.5475 -0.1685 Cl 0 0 0
+ 2.4221 0.1456 0.2791 O 0 0 0
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+ -2.5387 0.5996 0.0222 Cl 0 0 0
+ 2.0074 -2.0660 -0.0438 O 0 0 0
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+ 1 2 2 0
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+ 3 8 1 0
+ 4 9 1 0
+ 5 10 2 0
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+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7364-25-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ -2.3016 -1.3376 0.0005 O 0 0 0
+ -1.5479 -0.3833 0.0014 C 0 0 0
+ -0.0750 -0.4321 0.0005 C 0 0 0
+ -1.9036 0.9173 -0.0024 N 0 0 0
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+ 4 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+ 9 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+93535-04-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 2.4245 0.3612 -0.0015 C 0 0 0
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+ 14 27 1 0
+ 15 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+41934-47-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ -0.5030 0.0844 0.0070 C 0 0 0
+ 0.2436 -1.1047 -0.0951 C 0 0 0
+ -1.9646 0.0063 0.0020 C 0 0 0
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+ 20 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+535-11-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ -0.9416 0.9478 -0.1991 C 0 0 0
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+ 8 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+148193-35-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -1.1331 0.9737 0.0191 C 0 0 0
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+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5836-85-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ 0.4634 0.1071 0.0023 C 0 0 0
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+ 19 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+135086-94-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 40 1 V2000
+ -2.9212 -0.5722 -0.0006 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+22008-60-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 42 1 V2000
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+ 22 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+96346-61-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 72 76 1 V2000
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+ 33 72 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1456-28-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 0.8506 -0.4647 -0.2453 N 0 0 0
+ -0.3246 -1.3508 -0.1863 C 0 0 0
+ 0.6742 0.8560 -0.8733 C 0 0 0
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+ 9 18 1 0
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+ 10 21 1 0
+ 10 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3029-19-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ -0.0008 -0.3092 -0.0020 C 0 0 0
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+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146795-48-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -0.5047 -0.2377 0.1385 C 0 0 0
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+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+26328-53-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 1.5226 1.4033 0.0741 C 0 0 0
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+ 12 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+129-44-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -1.4256 0.2947 0.0395 C 0 0 0
+ -1.0070 -1.0508 0.0387 C 0 0 0
+ -0.4295 1.3697 0.1928 C 0 0 0
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+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99-56-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.7736 0.1219 0.0035 C 0 0 0
+ 0.0770 -0.9682 0.0031 C 0 0 0
+ -0.2593 1.4052 0.0017 C 0 0 0
+ -2.2390 -0.0858 -0.0003 N 0 3 0
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+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+119-47-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 57 58 1 V2000
+ -1.1065 -0.5388 1.0112 C 0 0 0
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+ 25 57 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+90243-66-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 54 1 V2000
+ -3.1464 0.7618 0.7098 N 0 0 0
+ -3.4919 1.7454 -0.3270 C 0 0 1
+ -2.0468 -0.0174 0.7181 C 0 0 0
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+ 28 51 1 0
+ 28 52 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3070-86-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 38 1 V2000
+ -0.0019 2.0495 -0.0097 O 0 0 0
+ -1.0850 1.2355 0.1020 C 0 0 0
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+ 20 37 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3060-89-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -0.7070 -0.1726 0.4987 C 0 0 0
+ -2.0926 -0.2286 0.6891 N 0 0 0
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+ 14 23 1 0
+ 14 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+530-75-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ -2.0363 -0.0188 0.8862 C 0 0 0
+ -2.8827 0.2326 -0.2025 C 0 0 0
+ -0.8290 0.5953 0.9670 O 0 0 0
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+ 21 33 1 0
+ 21 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+25155-23-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 58 1 V2000
+ -0.0201 -0.0234 -0.0266 P 0 0 0
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+ 29 56 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+585-08-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 28 1 V2000
+ 0.7681 -1.9601 -0.3417 C 0 0 0
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+ 1.4758 -0.6357 -0.1814 C 0 0 0
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+ 14 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+63390-12-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.3278 0.2494 0.1478 C 0 0 0
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+ -5.2353 1.1605 0.5529 N 0 0 0
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+ 17 25 1 0
+ 17 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+62613-82-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.1032 0.3405 -0.6883 N 0 0 0
+ 0.9572 -0.7091 -1.2566 C 0 0 0
+ 0.8040 1.1579 0.1163 C 0 0 0
+ -1.3280 0.4828 -0.9672 C 0 0 0
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+ -2.1177 -0.3094 0.0426 C 0 0 0
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+ 9 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4698-96-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -1.3403 0.2257 -0.0312 C 0 0 0
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+ 15 29 1 0
+ 16 30 1 0
+ 16 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13889-92-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.3534 -0.4662 0.0000 S 0 0 0
+ -1.1212 0.4037 -0.0001 C 0 0 0
+ 1.9293 0.4242 0.0001 C 0 0 0
+ -1.1098 1.6175 -0.0001 O 0 0 0
+ -2.6326 -0.4502 -0.0002 Cl 0 0 0
+ 3.0828 -0.5809 0.0003 C 0 0 0
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+ 7 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2212-99-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 40 1 V2000
+ -0.1068 0.9801 0.4481 C 0 0 0
+ -1.3383 0.0618 0.7160 C 0 0 0
+ -0.4647 0.5446 1.8661 C 0 0 0
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+ -2.5259 0.9013 0.2446 C 0 0 0
+ 1.1696 -1.1172 0.3217 C 0 0 0
+ 2.4153 0.8913 -0.1318 C 0 0 0
+ -2.0079 2.1701 -0.2245 O 0 0 0
+ -0.0261 3.2072 -0.4461 O 0 0 0
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+ -2.3945 -3.2627 -0.4538 O 0 0 0
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+ -0.3539 -0.4846 0.0000 H 0 0 0
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+ 15 30 1 0
+ 15 31 1 0
+ 18 32 1 0
+ 18 33 1 0
+ 18 34 1 0
+ 19 35 1 0
+ 19 36 1 0
+ 19 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+62-55-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 0.4677 -0.0042 0.0016 C 0 0 0
+ 1.2365 -1.3003 -0.0005 C 0 0 0
+ 1.1278 1.1709 -0.0005 N 0 0 0
+ -1.1312 -0.0230 -0.0002 S 0 0 0
+ 0.2644 -1.8769 0.0000 H 0 0 0
+ 1.8131 -2.2724 0.0000 H 0 0 0
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+ 2.2579 1.1842 0.0000 H 0 0 0
+ 0.5512 2.1430 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13925-00-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.5491 0.0064 -0.2815 C 0 0 0
+ 0.1712 -1.1698 -0.1676 C 0 0 0
+ 0.0592 1.1703 -0.1367 N 0 0 0
+ -2.0262 -0.0403 -0.5769 C 0 0 0
+ 1.4673 -1.1286 0.0860 N 0 0 0
+ 1.3555 1.2113 0.1170 C 0 0 0
+ -2.8077 -0.0917 0.7374 C 0 0 0
+ 2.0756 0.0356 0.2309 C 0 0 0
+ -0.2965 -2.0367 0.0000 H 0 0 0
+ -1.5708 0.8332 0.0000 H 0 0 0
+ -2.5643 0.7848 0.0000 H 0 0 0
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+ -2.8723 0.8912 0.0000 H 0 0 0
+ -3.7906 -0.1563 0.0000 H 0 0 0
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+ 2 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7132-67-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.8508 0.3728 -0.0041 C 0 0 0
+ -0.6985 -1.0380 -0.0029 C 0 0 0
+ 0.2875 1.2043 -0.0033 C 0 0 0
+ -2.1409 0.9334 -0.0003 C 0 0 0
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+ -1.8542 -1.8481 -0.0038 C 0 0 0
+ 1.5505 0.5843 -0.0012 C 0 0 0
+ 0.1673 2.5784 -0.0040 N 0 0 0
+ -3.2335 0.1165 0.0045 C 0 0 0
+ 1.6232 -0.8785 0.0005 C 0 0 0
+ -3.0852 -1.2749 -0.0059 C 0 0 0
+ 2.7406 1.3296 -0.0001 C 0 0 0
+ -4.4796 0.6601 0.0086 O 0 0 0
+ 2.8940 -1.4869 0.0036 C 0 0 0
+ 3.9367 0.6803 0.0019 C 0 0 0
+ 4.0101 -0.7106 0.0049 C 0 0 0
+ -2.2621 1.9734 0.0000 H 0 0 0
+ -1.7624 -2.8911 0.0000 H 0 0 0
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+ -0.7816 3.0209 0.0000 H 0 0 0
+ -3.9370 -1.8838 0.0000 H 0 0 0
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+ -5.4393 1.0788 0.0000 H 0 0 0
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+ 4.9505 -1.1709 0.0000 H 0 0 0
+ 1 2 1 0
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+ 8 19 1 0
+ 8 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6375-16-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -0.4316 0.5484 -0.3300 C 0 0 0
+ 0.2001 -0.6820 -0.4367 C 0 0 0
+ 0.3029 1.6777 0.0105 C 0 0 0
+ -1.8059 0.6532 -0.5708 N 0 0 0
+ 1.5647 -0.7807 -0.2026 C 0 0 0
+ 1.6608 1.5763 0.2429 C 0 0 0
+ -2.6707 -0.1240 0.1108 C 0 0 0
+ 2.2933 0.3523 0.1376 C 0 0 0
+ 2.2046 -2.0178 -0.3085 N 0 0 0
+ -4.1369 -0.1043 -0.2369 C 0 0 0
+ -2.2689 -0.8393 1.0041 O 0 0 0
+ 3.7748 0.2462 0.3924 C 0 0 0
+ -0.3679 -1.5409 0.0000 H 0 0 0
+ -0.1541 2.6005 0.0000 H 0 0 0
+ -2.1376 1.6280 0.0000 H 0 0 0
+ 2.2287 2.4353 0.0000 H 0 0 0
+ 1.6491 -2.8848 0.0000 H 0 0 0
+ 3.2332 -2.0654 0.0000 H 0 0 0
+ -4.1231 0.9253 0.0000 H 0 0 0
+ -5.1665 -0.0905 0.0000 H 0 0 0
+ -4.1507 -1.1339 0.0000 H 0 0 0
+ 3.7012 -0.7809 0.0000 H 0 0 0
+ 4.8019 0.1726 0.0000 H 0 0 0
+ 3.8484 1.2733 0.0000 H 0 0 0
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+ 4 7 1 0
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+ 9 17 1 0
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+ 10 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+84174-21-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.1101 0.5909 0.5427 C 0 0 0
+ -1.2752 1.0491 0.9195 C 0 0 0
+ 1.0356 1.5040 0.0733 C 0 0 0
+ 0.4561 -0.7415 0.6721 C 0 0 0
+ -2.2567 0.4143 0.0364 N 0 0 0
+ 2.3065 1.0849 -0.2726 C 0 0 0
+ 1.7259 -1.1628 0.3269 C 0 0 0
+ -2.6788 -0.7775 0.2922 N 0 0 0
+ -2.7587 1.1330 -1.1374 C 0 0 0
+ 2.6523 -0.2499 -0.1489 C 0 0 0
+ -3.4948 -1.3053 -0.4421 O 0 0 0
+ 3.8942 -0.6606 -0.4867 F 0 0 0
+ -0.7679 1.8855 0.0000 H 0 0 0
+ -1.9769 1.7308 0.0000 H 0 0 0
+ 0.8125 2.4565 0.0000 H 0 0 0
+ -0.2582 -1.4099 0.0000 H 0 0 0
+ 3.0204 1.7538 0.0000 H 0 0 0
+ 1.9478 -2.1155 0.0000 H 0 0 0
+ -1.9567 1.6932 0.0000 H 0 0 0
+ -3.3189 1.9350 0.0000 H 0 0 0
+ -3.5607 0.5728 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
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+ 2 14 1 0
+ 3 15 1 0
+ 4 16 1 0
+ 6 17 1 0
+ 7 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+65002-17-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ 1.4981 0.0734 0.2229 C 0 0 2
+ 0.1004 0.0116 -0.2117 N 0 0 0
+ 2.1233 1.3507 -0.2761 C 0 0 0
+ 2.2622 -1.1242 -0.3452 C 0 0 0
+ -0.8710 0.5266 0.5678 C 0 0 0
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+ 1.5097 -2.6616 0.2554 S 0 0 0
+ -2.3088 0.4630 0.1209 C 0 0 0
+ -0.5880 1.0412 1.6290 O 0 0 0
+ -3.2210 0.3855 1.3467 C 0 0 0
+ -2.6472 1.7167 -0.6882 C 0 0 0
+ -2.5566 -1.0080 -0.9113 S 0 0 0
+ 2.5134 0.1307 0.0000 H 0 0 0
+ -0.1232 -0.9805 0.0000 H 0 0 0
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+ -3.3071 1.3988 0.0000 H 0 0 0
+ -4.2343 0.2994 0.0000 H 0 0 0
+ -3.1349 -0.6278 0.0000 H 0 0 0
+ -1.6654 1.9817 0.0000 H 0 0 0
+ -2.9122 2.6985 0.0000 H 0 0 0
+ -3.6290 1.4517 0.0000 H 0 0 0
+ -2.7255 -2.0108 0.0000 H 0 0 0
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+ 11 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 12 24 1 0
+ 12 25 1 0
+ 13 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5802-60-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 2.2664 0.1605 0.4418 C 0 0 0
+ 1.0983 0.9175 1.0192 C 0 0 0
+ 3.4740 0.8019 0.2402 C 0 0 0
+ 2.1319 -1.1772 0.1191 C 0 0 0
+ 0.0057 0.9547 0.0379 N 0 0 0
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+ -1.2143 1.3045 0.7775 C 0 0 0
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+ -3.5857 -1.6273 0.5914 C 0 0 0
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+ -1.7279 -1.2882 0.0000 H 0 0 0
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+ -3.4683 -2.5779 0.0000 H 0 0 0
+ -5.0253 0.4417 0.0000 H 0 0 0
+ -5.2549 -1.6983 0.0000 H 0 0 0
+ 1 2 1 0
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+ 9 25 1 0
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+ 10 27 1 0
+ 12 28 1 0
+ 13 29 1 0
+ 14 30 1 0
+ 15 31 1 0
+ 16 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+114607-46-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -1.5909 -0.7126 0.0227 C 0 0 0
+ -2.7121 0.2500 -0.0651 C 0 0 0
+ -0.2910 -0.2991 -0.2616 C 0 0 0
+ -1.8318 -2.0354 0.3961 C 0 0 0
+ -3.9516 0.0011 -0.5553 N 0 0 0
+ -2.6959 1.5075 0.3231 N 0 0 0
+ 0.7548 -1.2064 -0.1768 C 0 0 0
+ -0.7851 -2.9313 0.4779 C 0 0 0
+ -4.6499 1.2144 -0.4253 N 0 0 0
+ -3.8346 2.0600 0.1054 N 0 0 0
+ 0.5039 -2.5232 0.1909 C 0 0 0
+ 2.0602 -0.7969 -0.4614 N 0 0 0
+ 2.5950 0.2527 0.1934 C 0 0 0
+ 3.9401 0.7701 -0.1978 C 0 0 0
+ 1.9834 0.7774 1.1011 O 0 0 0
+ 4.4740 1.8180 0.4559 O 0 0 0
+ 4.5511 0.2459 -1.1046 O 0 0 0
+ -0.0877 0.6871 0.0000 H 0 0 0
+ -2.7806 -2.3725 0.0000 H 0 0 0
+ -4.3669 -0.9161 0.0000 H 0 0 0
+ -0.9858 -3.9180 0.0000 H 0 0 0
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+ 4 19 1 0
+ 5 20 1 0
+ 8 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 16 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+839-90-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 33 1 V2000
+ -2.2422 -1.8110 -0.6386 C 0 0 0
+ -3.1669 -1.7615 0.5793 C 0 0 0
+ -1.0714 -0.9640 -0.3976 N 0 0 0
+ -3.5907 -0.4149 0.8012 O 0 0 0
+ 0.0303 -1.4850 0.1778 C 0 0 0
+ -1.0941 0.3349 -0.7564 C 0 0 0
+ 0.0526 -2.6574 0.4968 O 0 0 0
+ 1.1075 -0.7059 0.3992 N 0 0 0
+ -2.0856 0.8035 -1.2798 O 0 0 0
+ -0.0172 1.1143 -0.5343 N 0 0 0
+ 2.3053 -1.2723 1.0243 C 0 0 0
+ 1.0827 0.5945 0.0459 C 0 0 0
+ -0.0420 2.5263 -0.9238 C 0 0 0
+ 3.2389 -1.8139 -0.0602 C 0 0 0
+ 2.0538 1.2971 0.2458 O 0 0 0
+ -0.5713 3.3671 0.2397 C 0 0 0
+ 3.6167 -0.7512 -0.9376 O 0 0 0
+ 0.2815 3.2009 1.3742 O 0 0 0
+ -2.5558 -2.6687 0.0000 H 0 0 0
+ -1.5138 -2.3618 0.0000 H 0 0 0
+ -4.0645 -1.9299 0.0000 H 0 0 0
+ -3.1067 -2.6727 0.0000 H 0 0 0
+ -3.8648 0.4562 0.0000 H 0 0 0
+ 3.0841 -0.7954 0.0000 H 0 0 0
+ 2.2561 -0.3604 0.0000 H 0 0 0
+ 0.8235 2.2350 0.0000 H 0 0 0
+ 0.5228 3.2439 0.0000 H 0 0 0
+ 2.8300 -2.6304 0.0000 H 0 0 0
+ 4.0790 -2.1720 0.0000 H 0 0 0
+ -0.6251 4.2787 0.0000 H 0 0 0
+ -1.4409 3.0882 0.0000 H 0 0 0
+ 3.9226 0.1093 0.0000 H 0 0 0
+ 1.1778 3.0262 0.0000 H 0 0 0
+ 2 1 1 0
+ 3 1 1 0
+ 4 2 1 0
+ 5 3 1 0
+ 6 3 1 0
+ 7 5 2 0
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+ 9 6 2 0
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+ 13 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 14 29 1 0
+ 16 30 1 0
+ 16 31 1 0
+ 17 32 1 0
+ 18 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106-91-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -1.2222 -0.3952 0.0131 C 0 0 0
+ -2.4859 0.3536 -0.0291 C 0 0 0
+ -0.0542 0.2614 0.1603 O 0 0 0
+ -1.2306 -1.6070 -0.0797 O 0 0 0
+ -2.4760 1.8557 0.0922 C 0 0 0
+ -3.6390 -0.2946 -0.1744 C 0 0 0
+ 1.1944 -0.4786 0.2020 C 0 0 0
+ 2.3600 0.4974 0.3746 C 0 0 0
+ 3.6757 -0.2824 0.4186 C 0 0 0
+ 3.2314 0.4029 -0.7540 O 0 0 0
+ -1.4293 1.8488 0.0000 H 0 0 0
+ -2.4691 2.9024 0.0000 H 0 0 0
+ -3.5227 1.8626 0.0000 H 0 0 0
+ -4.5394 0.2391 0.0000 H 0 0 0
+ -3.6510 -1.3413 0.0000 H 0 0 0
+ 0.5627 -1.3132 0.0000 H 0 0 0
+ 1.9525 -1.2003 0.0000 H 0 0 0
+ 2.0561 1.4991 0.0000 H 0 0 0
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+ 4.7005 -0.0692 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
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+ 2 6 2 0
+ 3 7 1 0
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+ 5 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5989-27-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ -0.6818 0.0620 -0.4013 C 0 0 1
+ -2.1590 0.0080 -0.1081 C 0 0 0
+ -0.0347 1.1729 0.4353 C 0 0 0
+ -0.0366 -1.2713 -0.0172 C 0 0 0
+ -2.6395 -0.2652 1.2938 C 0 0 0
+ -3.0255 0.1987 -1.0720 C 0 0 0
+ 1.4238 1.3218 -0.0030 C 0 0 0
+ 1.4588 -1.1484 -0.0433 C 0 0 0
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+ 3.6005 -0.0579 -0.0514 C 0 0 0
+ 0.4215 0.0196 0.0000 H 0 0 0
+ 0.0843 2.2706 0.0000 H 0 0 0
+ -1.0835 1.5178 0.0000 H 0 0 0
+ -1.0819 -1.6268 0.0000 H 0 0 0
+ 0.1880 -2.3523 0.0000 H 0 0 0
+ -3.1852 0.6946 0.0000 H 0 0 0
+ -3.5993 -0.8109 0.0000 H 0 0 0
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+ 6 19 1 0
+ 6 20 1 0
+ 7 21 1 0
+ 7 22 1 0
+ 8 23 1 0
+ 10 24 1 0
+ 10 25 1 0
+ 10 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+84434-42-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -0.9378 -0.0802 -0.0010 C 0 0 0
+ -1.9202 0.9272 0.0003 C 0 0 0
+ 0.3821 0.2523 0.0002 N 0 0 0
+ -1.3236 -1.4254 0.0022 C 0 0 0
+ -3.2606 0.5793 -0.0005 C 0 0 0
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+ -2.6584 -1.7576 0.0067 C 0 0 0
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+ -0.6012 -2.1738 0.0000 H 0 0 0
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+ -2.2744 3.0102 0.0000 H 0 0 0
+ -2.9431 -2.7581 0.0000 H 0 0 0
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+ 10 24 1 0
+ 12 25 1 0
+ 12 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+82414-02-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 1.3787 -0.2271 -0.0031 C 0 0 0
+ 0.0444 -0.6820 -0.0026 C 0 0 0
+ 1.6388 1.1584 -0.0010 C 0 0 0
+ 2.3894 -1.1027 0.0002 N 0 0 0
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+ -2.3887 -0.2382 -0.0001 N 0 3 0
+ -3.3009 0.5690 0.0021 O 0 0 0
+ -2.6317 -1.4317 -0.0022 O 0 5 0
+ -0.1600 -1.6977 0.0000 H 0 0 0
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+ 5 9 2 0
+ 5 10 1 0
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+ 10 12 1 0
+ 6 9 1 0
+ 2 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+10387-13-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.6932 -1.2039 0.2413 C 0 0 0
+ -0.6927 -1.2049 -0.2378 C 0 0 0
+ 1.3555 0.0011 0.4696 C 0 0 0
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+ -1.3355 2.4414 -0.4621 C 0 0 0
+ -3.9041 -0.0016 0.4491 Cl 0 0 0
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+ -0.6615 3.5965 -0.2297 C 0 0 0
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+ -1.1703 -4.4919 0.0000 H 0 0 0
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+ -1.1753 4.4904 0.0000 H 0 0 0
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+ 9 23 1 0
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+ 11 25 1 0
+ 12 26 1 0
+ 13 27 1 0
+ 15 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+82-68-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.2459 -0.0001 0.0025 C 0 0 0
+ -0.5546 -1.1980 0.0021 C 0 0 0
+ -0.5543 1.1982 0.0022 C 0 0 0
+ -2.7260 0.0000 -0.0028 N 0 3 0
+ 0.8300 -1.1986 0.0008 C 0 0 0
+ -1.4231 -2.7011 0.0026 Cl 0 0 0
+ 0.8299 1.1987 0.0013 C 0 0 0
+ -1.4227 2.7013 0.0022 Cl 0 0 0
+ -3.3388 -0.0026 1.0498 O 0 0 0
+ -3.3312 0.0026 -1.0598 O 0 5 0
+ 1.5223 -0.0002 0.0004 C 0 0 0
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+ 3 8 1 0
+ 4 9 2 0
+ 4 10 1 0
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+ 5 12 1 0
+ 7 13 1 0
+ 11 14 1 0
+ 7 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+15625-89-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 40 1 V2000
+ 0.0000 -0.8425 -0.3046 C 0 0 0
+ -1.2493 -1.0114 0.5624 C 0 0 0
+ 0.0000 0.5526 -0.9328 C 0 0 0
+ 1.2492 -1.0114 0.5624 C 0 0 0
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+ -0.0001 -3.2949 -0.7823 C 0 0 0
+ -3.6591 -0.9589 0.2932 C 0 0 0
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+ -4.8589 -0.7966 -0.5396 C 0 0 0
+ -3.7707 -1.1903 1.4811 O 0 0 0
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+ -6.0677 -0.9031 0.0070 C 0 0 0
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+ -1.7386 -1.7775 0.0000 H 0 0 0
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+ 21 40 1 0
+ 21 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+587-04-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -2.4421 -1.0869 -0.0003 C 0 0 0
+ -3.5546 -0.6046 0.0006 O 0 0 0
+ -1.2600 -0.2101 0.0010 C 0 0 0
+ 0.0244 -0.7626 0.0000 C 0 0 0
+ -1.4159 1.1799 -0.0026 C 0 0 0
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+ -0.3041 1.9951 -0.0014 C 0 0 0
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+ 0.9646 1.4418 0.0034 C 0 0 0
+ -2.3234 -2.1187 0.0000 H 0 0 0
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+ 7 9 1 0
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+ 5 12 1 0
+ 7 13 1 0
+ 9 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91-59-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.2803 0.6222 -0.0029 C 0 0 0
+ -0.5138 -0.7759 -0.0009 C 0 0 0
+ 1.0397 1.1016 -0.0023 C 0 0 0
+ -1.3752 1.5042 0.0004 C 0 0 0
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+ 6 15 1 0
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+ 9 17 1 0
+ 10 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121-47-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.0894 0.2249 -0.0299 C 0 0 0
+ 1.0101 -0.8046 -0.0226 C 0 0 0
+ 0.5189 1.5389 -0.0044 C 0 0 0
+ -1.6345 -0.1365 -0.0792 S 0 0 0
+ 2.3689 -0.5187 0.0103 C 0 0 0
+ 1.8713 1.8271 0.0284 C 0 0 0
+ -2.1164 -0.2524 1.3599 O 0 0 0
+ -2.2583 1.0280 -0.6026 O 0 0 0
+ -1.7395 -1.4431 -0.6279 O 0 0 0
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+ 0.6870 -1.7898 0.0000 H 0 0 0
+ -0.1744 2.3098 0.0000 H 0 0 0
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+ -3.1245 -0.4948 0.0000 H 0 0 0
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+ 6 10 2 0
+ 2 12 1 0
+ 3 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+543-67-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.7723 -0.4661 0.0000 C 0 0 0
+ -0.5002 0.2333 0.0000 O 0 0 0
+ 1.9140 0.5524 0.0000 C 0 0 0
+ -1.5419 -0.3978 0.0000 N 0 0 0
+ 3.2549 -0.1846 0.0000 C 0 0 0
+ -2.6093 0.1889 0.0000 O 0 0 0
+ 0.1432 -1.3551 0.0000 H 0 0 0
+ 1.5845 -1.1916 0.0000 H 0 0 0
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+ 3 5 1 0
+ 4 6 2 0
+ 1 7 1 0
+ 1 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4648-33-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 1.3248 -0.3415 0.0074 C 0 0 0
+ 2.1426 -1.4750 0.0065 C 0 0 0
+ 1.9045 0.9298 0.0045 C 0 0 0
+ -0.1418 -0.4866 0.0052 C 0 0 0
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+ -4.7722 -1.8898 0.0000 H 0 0 0
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+ 16 29 1 0
+ 19 30 1 0
+ 19 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6377-12-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ 1.0059 -0.4624 -0.0011 C 0 0 0
+ -0.4524 -0.2434 -0.0005 C 0 0 0
+ 1.6001 0.8082 -0.0004 C 0 0 0
+ 1.8031 -1.6048 0.0029 C 0 0 0
+ -0.6465 1.1458 0.0005 C 0 0 0
+ -1.5492 -1.1017 -0.0008 C 0 0 0
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+ -2.8308 -0.5781 0.0000 C 0 0 0
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+ -3.0214 0.8006 0.0002 C 0 0 0
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+ -1.4056 -2.1354 0.0000 H 0 0 0
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+ -2.0937 2.6880 0.0000 H 0 0 0
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+ -3.9898 1.1896 0.0000 H 0 0 0
+ -4.9029 -1.0426 0.0000 H 0 0 0
+ -3.7944 -2.4704 0.0000 H 0 0 0
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+ 12 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+645-49-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 1.8852 0.2415 -0.0019 C 0 0 0
+ 0.4360 0.5103 -0.0018 C 0 0 0
+ 2.7957 1.3012 -0.0019 C 0 0 0
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+ 13 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+54965-24-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 78 79 1 V2000
+ -7.8927 -1.9461 -0.1861 C 0 0 0
+ -9.2105 -2.1151 -0.4556 C 0 0 0
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+ 40 78 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+85-44-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 16 1 V2000
+ -0.2856 0.7050 -0.0019 C 0 0 0
+ -0.2856 -0.7050 -0.0012 C 0 0 0
+ 1.1344 1.1106 -0.0006 C 0 0 0
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+ -2.6829 -0.6913 -0.0038 C 0 0 0
+ -1.4947 2.4334 0.0000 H 0 0 0
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+ 5 7 1 0
+ 9 11 1 0
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+ 6 13 1 0
+ 9 14 1 0
+ 11 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+134-20-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 0.1863 0.1867 -0.1107 C 0 0 0
+ 0.9991 -0.9251 0.1622 C 0 0 0
+ 0.7714 1.4457 -0.2741 C 0 0 0
+ -1.2730 0.0264 -0.2302 C 0 0 0
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+ 0.4313 -2.1812 0.3272 N 0 0 0
+ 2.1371 1.5877 -0.1667 C 0 0 0
+ -2.0939 0.6752 0.6192 O 0 0 0
+ -1.7368 -0.6908 -1.0946 O 0 0 0
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+ -3.5325 0.5173 0.5015 C 0 0 0
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+ 11 18 1 0
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+ 11 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+114-26-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ -0.2664 -0.8109 0.4486 C 0 0 0
+ -1.1545 -0.0752 -0.3301 C 0 0 0
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+ 15 29 1 0
+ 15 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121808-62-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -1.0443 -0.6269 0.2188 N 0 0 0
+ -1.4952 0.5679 -0.4746 C 0 0 2
+ 0.2652 -0.8911 0.3975 C 0 0 0
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+ 15 27 1 0
+ 15 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+18691-97-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ -1.8987 0.7077 -0.0024 C 0 0 0
+ -1.9768 -0.7036 -0.0016 C 0 0 0
+ -0.6509 1.2247 -0.0019 N 0 0 0
+ -3.1312 1.4011 0.0021 C 0 0 0
+ -0.2644 -1.1771 -0.0003 S 0 0 0
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+ 15 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+84-64-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 47 1 V2000
+ -1.1578 -0.5719 0.4048 C 0 0 0
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+ 22 45 1 0
+ 22 46 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+133591-33-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.3570 -0.0699 0.0000 C 0 0 0
+ -1.7564 -0.5339 0.0174 C 0 0 0
+ -0.4029 1.3317 -0.0307 C 0 0 0
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+ -0.2862 3.5366 0.0000 H 0 0 0
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+ 12 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 14 28 1 0
+ 14 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109-86-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.1728 -0.7486 -0.2518 C 0 0 0
+ -1.2716 -0.6477 0.2427 C 0 0 0
+ 0.9436 0.3163 0.3087 O 0 0 0
+ -1.8267 0.6057 -0.1608 O 0 0 0
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+ -0.0840 -1.7322 0.0000 H 0 0 0
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+ -2.2553 -0.9038 0.0000 H 0 0 0
+ -1.1777 -1.6599 0.0000 H 0 0 0
+ -2.2383 1.5352 0.0000 H 0 0 0
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+ 1 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+102-50-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 1.1579 -0.2604 -0.0022 C 0 0 0
+ 0.1289 -1.1902 -0.0017 C 0 0 0
+ 0.8680 1.0962 -0.0016 C 0 0 0
+ 2.4519 -0.6789 0.0024 O 0 0 0
+ -1.1856 -0.7660 -0.0005 C 0 0 0
+ -0.4456 1.5219 -0.0004 C 0 0 0
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+ -1.4767 0.5915 0.0001 C 0 0 0
+ -2.3036 -1.7765 0.0005 C 0 0 0
+ -2.8082 1.0221 0.0017 N 0 0 0
+ 0.3472 -2.2079 0.0000 H 0 0 0
+ 1.6409 1.7934 0.0000 H 0 0 0
+ -0.6629 2.5398 0.0000 H 0 0 0
+ 4.1214 -0.0972 0.0000 H 0 0 0
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+ -3.0015 -1.0043 0.0000 H 0 0 0
+ -3.0758 -2.4744 0.0000 H 0 0 0
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+ -3.5807 0.3246 0.0000 H 0 0 0
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+ 7 15 1 0
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+ 9 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3234-28-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 43 1 V2000
+ -6.2008 0.3885 -0.3548 C 0 0 0
+ -7.4539 -0.4753 -0.1988 C 0 0 0
+ -6.9926 0.3970 0.8348 O 0 0 0
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+ -5.8564 1.4704 0.0000 H 0 0 0
+ -8.5807 -0.3359 0.0000 H 0 0 0
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+ 15 42 1 0
+ 15 43 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+205-99-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ 0.1547 0.5828 -0.0039 C 0 0 0
+ 0.4205 -0.8442 -0.0035 C 0 0 0
+ 1.3395 1.3170 -0.0013 C 0 0 0
+ -1.1205 1.1397 -0.0011 C 0 0 0
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+ -3.5676 0.6503 0.0063 C 0 0 0
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+ -3.0524 -2.0875 -0.0025 C 0 0 0
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+ -4.5925 -0.2533 0.0119 C 0 0 0
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+ -2.8745 -3.1163 0.0000 H 0 0 0
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+ -5.1274 -2.2941 0.0000 H 0 0 0
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+ 15 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+107-05-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 1.3365 0.0118 -0.4613 C 0 0 0
+ 0.2037 -0.7950 0.1190 C 0 0 0
+ 2.3692 0.3207 0.2831 C 0 0 0
+ -1.3244 0.1567 0.0201 Cl 0 0 0
+ 0.8783 0.9488 0.0000 H 0 0 0
+ -0.4592 -1.6003 0.0000 H 0 0 0
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+ 3.1277 -0.3953 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
+ 2 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+16238-56-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
+ 1.3702 -0.4519 0.1137 C 0 0 0
+ 0.3141 0.4712 0.5330 C 0 0 0
+ 2.7408 0.0619 -0.0237 C 0 0 0
+ 1.0802 -1.7816 -0.1415 C 0 0 0
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+ -2.8901 1.8028 -0.4798 Br 0 0 0
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+ 17 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+ 21 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96-31-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.0000 0.0247 -0.0009 C 0 0 0
+ -1.1672 0.6986 0.0009 N 0 0 0
+ 1.1672 0.6986 0.0008 N 0 0 0
+ 0.0000 -1.1911 0.0009 O 0 0 0
+ -2.4359 -0.0339 -0.0010 C 0 0 0
+ 2.4359 -0.0339 -0.0012 C 0 0 0
+ -1.1672 1.7094 0.0000 H 0 0 0
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+ -2.9413 0.8415 0.0000 H 0 0 0
+ -3.3113 -0.5393 0.0000 H 0 0 0
+ -1.9305 -0.9093 0.0000 H 0 0 0
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+ 2 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1785-51-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 29 1 V2000
+ 0.7213 -0.1718 -0.0019 C 0 0 0
+ -0.6779 0.2857 -0.0008 C 0 0 0
+ 1.7022 0.6989 -0.0008 C 0 0 0
+ 0.9850 -1.6220 0.0021 C 0 0 0
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+ -0.9651 1.5649 0.0003 C 0 0 0
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+ -0.0239 -2.4626 0.0067 C 0 0 0
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+ -3.1415 -0.2732 -0.0007 C 0 0 0
+ -1.4226 -2.0075 -0.0029 C 0 0 0
+ 0.1382 2.5459 0.0006 C 0 0 0
+ -2.3620 2.0226 0.0019 C 0 0 0
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+ 4.0068 1.0085 -0.0001 O 0 0 0
+ -3.3746 1.1872 0.0012 C 0 0 0
+ -4.0605 -1.0542 -0.0018 O 0 0 0
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+ 0.1845 -3.5459 0.0000 H 0 0 0
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+ -2.2291 -2.7601 0.0000 H 0 0 0
+ -0.0876 3.6257 0.0000 H 0 0 0
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+ 8 19 1 0
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+ 10 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 17 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+918-00-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.0950 -0.0105 0.0000 C 0 0 0
+ -1.4108 0.0498 0.0000 C 0 0 0
+ 0.7635 1.6640 0.0000 Cl 0 0 0
+ 0.6615 -0.8838 1.4721 Cl 0 0 0
+ 0.6615 -0.8838 -1.4721 Cl 0 0 0
+ -2.2159 -1.2241 0.0000 C 0 0 0
+ -1.9723 1.1189 0.0000 O 0 0 0
+ -3.0764 -0.6803 0.0000 H 0 0 0
+ -2.7597 -2.0846 0.0000 H 0 0 0
+ -1.3554 -1.7679 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 2 0
+ 6 8 1 0
+ 6 9 1 0
+ 6 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+528-45-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.4199 0.5022 -0.0340 C 0 0 0
+ -0.8424 -0.8113 0.0725 C 0 0 0
+ 0.9273 0.7959 -0.0684 C 0 0 0
+ -1.4160 1.5939 -0.1174 N 0 3 0
+ 0.0818 -1.8382 0.1458 C 0 0 0
+ -2.2898 -1.1189 0.1088 N 0 3 0
+ 1.8656 -0.2358 0.0047 C 0 0 0
+ -2.4150 1.4558 -0.8003 O 0 0 0
+ -1.2366 2.6302 0.4968 O 0 5 0
+ 1.4324 -1.5585 0.1125 C 0 0 0
+ -2.7281 -2.0618 -0.5255 O 0 0 0
+ -3.0425 -0.4291 0.7730 O 0 5 0
+ 3.3102 0.0712 -0.0321 C 0 0 0
+ 4.2128 -0.9263 0.0386 O 0 0 0
+ 3.6841 1.2231 -0.1260 O 0 0 0
+ 1.2419 1.7813 0.0000 H 0 0 0
+ -0.2405 -2.8211 0.0000 H 0 0 0
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+ 7 13 1 0
+ 13 14 1 0
+ 13 15 2 0
+ 7 10 2 0
+ 3 16 1 0
+ 5 17 1 0
+ 10 18 1 0
+ 14 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+101-70-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 1.1811 1.0379 0.0443 C 0 0 0
+ -0.0208 1.7356 0.2079 N 0 0 0
+ 1.7080 0.8498 -1.2272 C 0 0 0
+ 1.8509 0.5380 1.1533 C 0 0 0
+ -1.2408 1.0537 0.1381 C 0 0 0
+ 2.8942 0.1617 -1.3877 C 0 0 0
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+ -2.4345 1.7632 0.1401 C 0 0 0
+ -1.2584 -0.3332 0.0608 C 0 0 0
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+ -3.6381 1.0893 0.0711 C 0 0 0
+ -2.4626 -1.0051 -0.0081 C 0 0 0
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+ -3.6548 -0.2957 -0.0002 C 0 0 0
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+ 15 27 1 0
+ 15 28 1 0
+ 15 29 1 0
+ 17 30 1 0
+ 17 31 1 0
+ 17 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+20268-51-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ 0.8047 0.5167 0.0036 C 0 0 0
+ 0.0907 -0.7613 0.0013 C 0 0 0
+ 2.2748 0.5020 0.0022 C 0 0 0
+ 0.1055 1.7119 0.0013 C 0 0 0
+ -1.2993 -0.7844 0.0020 C 0 0 0
+ 0.8564 -2.0068 -0.0022 C 0 0 0
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+ -2.0103 0.4182 0.0049 C 0 0 0
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+ -5.1251 1.6255 0.0000 H 0 0 0
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+ 12 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+ 19 30 1 0
+ 20 31 1 0
+ 21 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+524-89-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 30 1 V2000
+ -0.0817 0.4090 -0.1428 C 0 0 0
+ -0.1432 -0.9990 0.0135 C 0 0 0
+ 1.1788 1.0375 -0.2095 C 0 0 0
+ -1.2688 1.1554 -0.2230 C 0 0 0
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+ -3.7493 1.0115 -0.1961 O 0 0 0
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+ -1.2291 2.1784 0.0000 H 0 0 0
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+ 6 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+ 17 25 1 0
+ 18 26 1 0
+ 18 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105596-43-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 33 1 V2000
+ 0.2468 -0.6020 0.0449 C 0 0 0
+ -0.9355 0.1401 0.0888 C 0 0 0
+ 1.5676 0.0341 0.0615 C 0 0 0
+ 0.1748 -2.0132 -0.0118 C 0 0 0
+ -0.8775 1.6479 0.1555 C 0 0 0
+ -2.1434 -0.4941 0.0720 C 0 0 0
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+ 2.7168 -0.7888 0.0132 C 0 0 0
+ -1.0809 -2.6367 -0.0210 C 0 0 0
+ 1.3625 -2.7796 -0.0589 C 0 0 0
+ 0.5073 2.3147 0.1738 C 0 0 0
+ -0.2501 2.1489 -1.0266 O 0 0 0
+ -2.2157 -1.8811 0.0113 C 0 0 0
+ -3.3898 0.3030 0.1194 N 0 3 0
+ 2.9725 1.9695 0.1369 C 0 0 0
+ 2.5765 -2.1947 -0.0499 C 0 0 0
+ 3.9871 -0.1956 0.0290 C 0 0 0
+ -3.5258 1.1711 0.9629 O 0 0 0
+ -4.2794 0.0908 -0.6850 O 0 5 0
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+ -1.8118 2.1198 0.0000 H 0 0 0
+ -1.1471 -3.6813 0.0000 H 0 0 0
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+ 9 22 1 0
+ 10 23 1 0
+ 11 24 1 0
+ 13 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 20 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57564-91-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 37 1 V2000
+ -1.3554 0.0858 -0.0041 C 0 0 1
+ -2.5290 0.9580 0.3605 C 0 0 0
+ -0.1440 0.6046 0.6359 N 0 0 0
+ -1.6137 -1.3437 0.4761 C 0 0 0
+ -3.7562 0.6708 -0.1171 N 0 0 0
+ -2.3693 1.9183 1.0838 O 0 0 0
+ 1.0561 0.4306 0.0478 C 0 0 0
+ -0.2041 -2.3912 0.0381 S 0 0 0
+ -4.8971 1.5186 0.2375 C 0 0 0
+ 2.3023 0.9643 0.7061 C 0 0 0
+ 1.1333 -0.1553 -1.0113 O 0 0 0
+ -0.2105 -3.9051 0.4147 N 0 0 0
+ -6.1432 0.9850 -0.4209 C 0 0 0
+ 3.5185 0.6350 -0.1618 C 0 0 0
+ 0.7381 -4.6100 0.1200 O 0 0 0
+ -7.3186 1.6064 -0.2362 O 0 0 0
+ -6.0843 -0.0022 -1.1150 O 0 0 0
+ 4.7837 1.1768 0.5066 C 0 0 1
+ 5.9817 0.8524 -0.3482 C 0 0 0
+ 4.6712 2.6335 0.6595 N 0 0 0
+ 6.6469 -0.2985 -0.1624 O 0 0 0
+ 6.3433 1.6284 -1.2008 O 0 0 0
+ -0.5755 -0.5352 0.0000 H 0 0 0
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+ -2.5562 -1.0186 0.0000 H 0 0 0
+ -2.0791 -2.2254 0.0000 H 0 0 0
+ -3.9588 -0.3054 0.0000 H 0 0 0
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+ -5.4437 2.3524 0.0000 H 0 0 0
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+ 20 36 1 0
+ 20 37 1 0
+ 21 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+40277-05-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ 0.5226 0.6963 0.0762 P 0 0 0
+ -0.6385 -0.4870 0.3665 N 0 0 0
+ 1.9852 0.3432 0.8221 N 0 0 0
+ 1.0903 0.6306 -1.4241 O 0 0 0
+ 0.0293 2.0465 0.4285 O 0 0 0
+ -1.8580 -0.0626 -0.3339 C 0 0 0
+ -0.1717 -1.7092 -0.3016 C 0 0 0
+ 2.8578 1.5085 0.6447 C 0 0 0
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+ -2.8787 0.4498 0.6843 C 0 0 0
+ 0.2198 -2.7481 0.7512 C 0 0 0
+ 3.1885 1.6794 -0.8395 C 0 0 0
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+ -4.3755 0.9707 -0.1752 Cl 0 0 0
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+ -2.0597 1.0412 0.0000 H 0 0 0
+ -3.0249 1.4493 0.0000 H 0 0 0
+ -0.7772 -2.5854 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 12 28 1 0
+ 12 29 1 0
+ 13 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2516-93-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ -0.0804 -0.1845 0.0000 O 0 0 0
+ -1.1757 0.7334 0.0000 C 0 0 0
+ 1.1148 0.5987 0.0000 C 0 0 0
+ -2.4733 -0.0329 0.0000 C 0 0 0
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+ -2.4613 -1.2411 0.0000 O 0 0 0
+ -3.6423 0.6267 0.0000 O 0 0 0
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+ 5 14 1 0
+ 5 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+27093-62-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 41 1 V2000
+ 0.7317 0.4855 -0.0029 C 0 0 0
+ -0.7317 0.4855 -0.0011 C 0 0 0
+ 1.1331 1.8244 -0.0014 C 0 0 0
+ 1.7479 -0.5604 -0.0004 C 0 0 0
+ -1.1330 1.8244 0.0015 C 0 0 0
+ -1.7479 -0.5604 -0.0014 C 0 0 0
+ 0.0000 2.6124 0.0012 N 0 0 0
+ 2.4987 2.1427 -0.0027 C 0 0 0
+ 3.1129 -0.1834 -0.0036 C 0 0 0
+ 1.4069 -1.9179 0.0055 C 0 0 0
+ -2.4987 2.1427 0.0033 C 0 0 0
+ -3.1129 -0.1834 0.0010 C 0 0 0
+ -1.4069 -1.9179 -0.0044 C 0 0 0
+ 0.0000 4.0774 0.0034 C 0 0 0
+ 3.4550 1.1827 -0.0053 C 0 0 0
+ 4.1004 -1.1813 -0.0012 C 0 0 0
+ 2.3915 -2.8614 0.0080 C 0 0 0
+ -3.4550 1.1827 0.0027 C 0 0 0
+ -4.1004 -1.1813 0.0007 C 0 0 0
+ -2.3915 -2.8613 -0.0051 C 0 0 0
+ 3.7339 -2.4934 0.0041 C 0 0 0
+ -3.7340 -2.4934 -0.0019 C 0 0 0
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+ -1.0498 4.0774 0.0000 H 0 0 0
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+ -5.1165 -0.9176 0.0000 H 0 0 0
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+ 15 30 1 0
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+ 17 32 1 0
+ 18 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+ 21 36 1 0
+ 22 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+23250-39-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -0.4180 0.2671 -0.0053 C 0 0 0
+ -0.1851 -1.1333 -0.0035 C 0 0 0
+ 0.6789 1.1516 -0.0040 C 0 0 0
+ -1.7368 0.7529 -0.0024 C 0 0 0
+ 1.0563 -1.6170 -0.0002 N 0 0 0
+ -1.2916 -2.0072 -0.0047 C 0 0 0
+ 1.9721 0.5931 -0.0010 C 0 0 0
+ 0.4927 2.5175 -0.0061 N 0 0 0
+ -2.7782 -0.1241 0.0020 C 0 0 0
+ 2.1224 -0.8189 0.0011 C 0 0 0
+ -2.5531 -1.5018 -0.0077 C 0 0 0
+ 3.1131 1.4138 0.0005 C 0 0 0
+ -4.4063 0.4784 0.0061 Cl 0 0 0
+ 3.4227 -1.3644 0.0046 C 0 0 0
+ 4.3502 0.8477 0.0034 C 0 0 0
+ 4.5024 -0.5390 0.0064 C 0 0 0
+ -1.9181 1.7877 0.0000 H 0 0 0
+ -1.1411 -3.0469 0.0000 H 0 0 0
+ 1.3232 3.1608 0.0000 H 0 0 0
+ -0.4797 2.9151 0.0000 H 0 0 0
+ -3.3727 -2.1590 0.0000 H 0 0 0
+ 3.0112 2.4594 0.0000 H 0 0 0
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+ 8 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+95-51-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 0.3200 0.9466 0.0017 C 0 0 0
+ -0.2969 -0.2989 0.0001 C 0 0 0
+ 1.7062 1.0312 0.0019 C 0 0 0
+ -0.4528 2.1110 -0.0026 N 0 0 0
+ 0.4708 -1.4481 -0.0014 C 0 0 0
+ -2.0293 -0.4108 0.0005 Cl 0 0 0
+ 2.4672 -0.1214 0.0004 C 0 0 0
+ 1.8507 -1.3593 -0.0012 C 0 0 0
+ 2.1706 1.9611 0.0000 H 0 0 0
+ 0.0098 3.0418 0.0000 H 0 0 0
+ -1.4902 2.0462 0.0000 H 0 0 0
+ 0.0105 -2.3800 0.0000 H 0 0 0
+ 3.5047 -0.0583 0.0000 H 0 0 0
+ 2.4259 -2.2250 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 5 8 2 0
+ 7 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91-95-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 0.7344 -0.1031 0.1125 C 0 0 0
+ -0.7344 0.1031 0.1125 C 0 0 0
+ 1.5831 0.9239 -0.2976 C 0 0 0
+ 1.2676 -1.3221 0.5279 C 0 0 0
+ -1.5831 -0.9240 -0.2976 C 0 0 0
+ -1.2676 1.3221 0.5279 C 0 0 0
+ 2.9535 0.7280 -0.2964 C 0 0 0
+ 2.6343 -1.5150 0.5283 C 0 0 0
+ -2.9535 -0.7280 -0.2964 C 0 0 0
+ -2.6343 1.5150 0.5282 C 0 0 0
+ 3.4815 -0.4966 0.1151 C 0 0 0
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+ -3.4815 0.4966 0.1152 C 0 0 0
+ -3.8090 -1.7572 -0.7081 N 0 0 0
+ 4.8667 -0.6957 0.1167 N 0 0 0
+ -4.8667 0.6957 0.1167 N 0 0 0
+ 1.2210 1.8601 0.0000 H 0 0 0
+ 0.6607 -2.1216 0.0000 H 0 0 0
+ -1.2210 -1.8602 0.0000 H 0 0 0
+ -0.6607 2.1216 0.0000 H 0 0 0
+ 2.9957 -2.4514 0.0000 H 0 0 0
+ -2.9957 2.4514 0.0000 H 0 0 0
+ 4.7983 1.5875 0.0000 H 0 0 0
+ 3.4613 2.6988 0.0000 H 0 0 0
+ -4.7983 -1.5875 0.0000 H 0 0 0
+ -3.4613 -2.6988 0.0000 H 0 0 0
+ 5.2398 -1.6275 0.0000 H 0 0 0
+ 5.4871 0.0933 0.0000 H 0 0 0
+ -5.2398 1.6275 0.0000 H 0 0 0
+ -5.4871 -0.0933 0.0000 H 0 0 0
+ 1 2 1 0
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+ 12 23 1 0
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+ 14 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+87-59-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.0241 -0.7362 -0.0014 C 0 0 0
+ -1.2300 -0.0626 -0.0006 C 0 0 0
+ 1.1678 -0.0233 -0.0009 C 0 0 0
+ -0.0018 -2.2431 0.0035 C 0 0 0
+ -1.2514 1.3199 0.0007 C 0 0 0
+ -2.5238 -0.8353 -0.0016 C 0 0 0
+ 1.1427 1.3658 0.0005 C 0 0 0
+ 2.3890 -0.7013 -0.0012 N 0 0 0
+ -0.0663 2.0329 0.0012 C 0 0 0
+ -1.0433 -2.2585 0.0000 H 0 0 0
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+ 1.0397 -2.2277 0.0000 H 0 0 0
+ -2.1621 1.8255 0.0000 H 0 0 0
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+ -3.4181 -1.3694 0.0000 H 0 0 0
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+ -0.0858 3.0743 0.0000 H 0 0 0
+ 1 2 1 0
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+ 5 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+39081-15-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 41 1 V2000
+ -0.1086 0.5401 -0.0044 C 0 0 0
+ 0.0716 -0.8649 -0.0031 C 0 0 0
+ 1.0673 1.4309 -0.0033 C 0 0 0
+ -1.3837 1.0813 -0.0010 C 0 0 0
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+ 0.8999 2.8166 -0.0042 C 0 0 0
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+ 1.6247 -2.8118 0.0012 C 0 0 0
+ -2.3197 -1.1714 -0.0061 C 0 0 0
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+ 2.0035 3.6411 -0.0026 C 0 0 0
+ -3.8089 0.7655 0.0065 C 0 0 0
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+ 3.2825 3.1046 -0.0001 C 0 0 0
+ -4.8788 -0.0829 0.0103 C 0 0 0
+ -4.0030 2.1095 0.0063 O 0 0 0
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+ -4.6975 -1.4644 -0.0081 C 0 0 0
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+ -3.3334 -3.0497 0.0000 H 0 0 0
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+ -5.5343 -2.0933 0.0000 H 0 0 0
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+ 16 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+ 23 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109-01-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -1.0318 0.0001 -0.3684 N 0 0 0
+ -0.3556 -1.1792 0.1861 C 0 0 0
+ -0.3556 1.1792 0.1864 C 0 0 0
+ -2.3958 0.0000 0.1770 C 0 0 0
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+ -1.3144 -1.5260 0.0000 H 0 0 0
+ -0.1796 -2.1834 0.0000 H 0 0 0
+ -0.1795 2.1834 0.0000 H 0 0 0
+ -1.3143 1.5261 0.0000 H 0 0 0
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+ -3.4154 -0.0001 0.0000 H 0 0 0
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+ 4 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+105-45-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.7514 0.1433 -0.0007 C 0 0 0
+ -0.4862 1.0031 0.0006 C 0 0 0
+ 1.9658 0.7150 -0.0001 O 0 0 0
+ 0.6505 -1.0608 0.0028 O 0 0 0
+ -1.7094 0.1228 -0.0004 C 0 0 0
+ 3.1583 -0.1135 -0.0013 C 0 0 0
+ -3.0833 0.7420 0.0007 C 0 0 0
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+ -1.2182 1.8095 0.0000 H 0 0 0
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+ 4.0527 -0.7349 0.0000 H 0 0 0
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+ -3.5308 -0.2509 0.0000 H 0 0 0
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+ 2 9 1 0
+ 2 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+126572-78-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.1747 0.6660 0.4600 C 0 0 0
+ 0.7882 -0.4095 -0.0296 C 0 0 0
+ -1.3260 0.7787 0.3813 C 0 0 0
+ 0.9806 1.7679 1.0984 C 0 0 0
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+ 2.8521 0.1388 -0.9603 O 0 0 0
+ -1.3574 1.7544 0.0000 H 0 0 0
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+ 3.6242 -1.8613 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
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+ 2 5 1 0
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+ 3 7 1 0
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+ 4 9 1 0
+ 5 10 1 0
+ 5 11 2 0
+ 3 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 9 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+136-35-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 2.3738 0.4377 -0.0012 C 0 0 0
+ 1.1685 1.1438 -0.0006 N 0 0 0
+ 3.5825 1.1233 -0.0019 C 0 0 0
+ 2.3669 -0.9515 0.0046 C 0 0 0
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+ -2.3666 -0.9709 -0.0046 C 0 0 0
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+ 6 19 1 0
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+ 9 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+151-67-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 1.2651 0.5904 -0.0208 C 0 0 0
+ 0.2031 -0.3469 -0.5989 C 0 0 0
+ 1.0300 1.8946 -0.4693 F 0 0 0
+ 1.2034 0.5596 1.3765 F 0 0 0
+ 2.5330 0.1742 -0.4409 F 0 0 0
+ 0.5060 -2.0276 -0.0208 Cl 0 0 0
+ -1.5786 0.2380 -0.0085 Br 0 0 0
+ 1.1775 -0.6858 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+145438-97-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ -0.0463 0.8989 0.3102 C 0 0 0
+ -1.3135 0.5578 -0.1442 C 0 0 0
+ 0.0723 2.2643 0.1174 N 0 0 0
+ 0.9254 0.0273 0.8641 C 0 0 0
+ -1.8969 1.6805 -0.5791 N 0 0 0
+ -1.8727 -0.7152 -0.1466 N 0 0 0
+ -1.0816 2.6910 -0.4264 C 0 0 0
+ 1.2368 3.0906 0.4449 C 0 0 0
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+ 1.0080 -0.1032 2.0710 O 0 0 0
+ -1.2394 -1.6989 0.3970 N 0 0 0
+ -3.1810 -0.9394 -0.7664 C 0 0 0
+ 1.7424 -0.4394 -1.2176 N 0 0 0
+ 2.6787 -1.6467 0.6170 C 0 0 0
+ -1.7292 -2.8140 0.3949 O 0 0 0
+ 2.5660 -0.9759 -1.9369 O 0 0 0
+ -1.3370 3.6178 0.0000 H 0 0 0
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+ -3.3434 0.0081 0.0000 H 0 0 0
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+ 14 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-83-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ 0.4164 0.0000 0.0000 C 0 0 0
+ -0.8328 -0.7255 -0.5040 C 0 0 0
+ 0.4164 0.0127 1.5299 C 0 0 0
+ 1.6657 -0.7255 -0.5040 C 0 0 0
+ 0.4164 1.4382 -0.5220 C 0 0 0
+ -2.0821 0.0000 0.0000 C 0 0 0
+ -1.5299 -1.5549 0.0000 H 0 0 0
+ -0.1357 -1.5549 0.0000 H 0 0 0
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+ 0.4164 2.5216 0.0000 H 0 0 0
+ -0.6670 1.4382 0.0000 H 0 0 0
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+ 6 19 1 0
+ 6 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2453-44-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 40 1 V2000
+ -1.1608 1.4987 0.1019 C 0 0 0
+ -2.2556 0.5318 0.0302 C 0 0 0
+ -1.4040 2.6882 0.1912 O 0 0 0
+ 0.2408 1.0313 0.0721 C 0 0 0
+ -3.5367 0.9586 0.0631 C 0 0 0
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+ 0.5206 -0.3351 -0.0188 C 0 0 0
+ -4.6380 -0.0140 -0.0090 C 0 0 0
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+ -5.9661 0.4239 0.0247 C 0 0 0
+ -4.3626 -1.3816 -0.1175 C 0 0 0
+ 2.8706 0.1543 0.0171 C 0 0 0
+ -6.9927 -0.4942 -0.0433 C 0 0 0
+ -5.4003 -2.2866 -0.1845 C 0 0 0
+ 4.2768 -0.3145 -0.0128 C 0 0 0
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+ 6.5423 -0.0481 -0.7615 C 0 0 0
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+ -7.9758 -0.1704 0.0000 H 0 0 0
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+ 2 1 1 0
+ 3 1 2 0
+ 4 1 1 0
+ 5 2 2 0
+ 6 4 2 0
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+ 15 32 1 0
+ 17 33 1 0
+ 18 34 1 0
+ 19 35 1 0
+ 20 36 1 0
+ 21 37 1 0
+ 22 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+108-21-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ 1.2273 0.1025 -0.2298 C 0 0 0
+ 0.0289 -0.5744 0.2326 O 0 0 0
+ 1.7074 1.0803 0.8446 C 0 0 0
+ 2.3221 -0.9302 -0.5054 C 0 0 0
+ -1.1796 -0.0494 -0.0238 C 0 0 0
+ -2.4235 -0.7520 0.4561 C 0 0 0
+ -1.2702 0.9863 -0.6393 O 0 0 0
+ 0.4926 0.7959 0.0000 H 0 0 0
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+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+39515-41-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 51 1 V2000
+ 4.1618 -0.1712 0.0481 C 0 0 0
+ 3.7032 -1.2790 0.9985 C 0 0 0
+ 4.3321 -1.6389 -0.3491 C 0 0 0
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+ -1.6492 1.2670 -0.3266 C 0 0 0
+ -0.2560 1.4368 1.6135 C 0 0 0
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+ -2.6248 1.1956 1.8672 C 0 0 0
+ -4.2087 -0.3097 -0.2356 C 0 0 0
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+ -2.7858 2.1121 0.0000 H 0 0 0
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+ -2.3802 -0.9264 0.0000 H 0 0 0
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+ 25 48 1 0
+ 26 49 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13171-00-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 43 1 V2000
+ 1.1966 0.2798 -0.0187 C 0 0 0
+ 0.7305 -1.0176 -0.0172 C 0 0 0
+ 0.2869 1.3450 -0.0077 C 0 0 0
+ 2.7100 0.2822 -0.0268 C 0 0 0
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+ -1.0864 1.0872 0.0048 C 0 0 0
+ 0.7765 2.7329 -0.0089 C 0 0 0
+ 3.1179 -1.1411 0.4095 C 0 0 0
+ 1.6590 -3.1192 0.9638 C 0 0 0
+ 2.1066 -2.5430 -1.4386 C 0 0 0
+ -1.5376 -0.2160 0.0074 C 0 0 0
+ 0.7553 3.5383 -1.2825 C 0 0 0
+ 1.1970 3.2283 1.0148 O 0 0 0
+ -3.0177 -0.4993 0.0210 C 0 0 0
+ -3.7897 0.8216 0.0319 C 0 0 0
+ -3.3951 -1.3003 -1.2267 C 0 0 0
+ -3.3708 -1.3068 1.2716 C 0 0 0
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+ -4.3363 -0.8569 0.0000 H 0 0 0
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+ -2.4539 -1.7437 0.0000 H 0 0 0
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+ -2.4176 -1.7236 0.0000 H 0 0 0
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+ 18 41 1 0
+ 18 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+116539-70-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 35 1 V2000
+ -1.2206 0.5373 0.1455 C 0 0 0
+ -2.0360 -0.4401 0.7061 C 0 0 0
+ 0.1841 0.7042 0.6649 C 0 0 0
+ -1.6621 1.3617 -0.8847 C 0 0 0
+ -3.3110 -0.6244 0.2661 C 0 0 0
+ 1.1797 0.4705 -0.4731 C 0 0 0
+ 0.3484 2.0281 1.1771 O 0 0 0
+ -2.9214 1.2403 -1.3867 C 0 0 0
+ -3.8206 0.2278 -0.8166 C 0 0 0
+ -4.0369 -1.5055 0.7753 N 0 3 0
+ 2.5454 0.6328 0.0318 N 0 0 0
+ -4.9563 0.0923 -1.2372 O 0 0 0
+ -4.6897 -2.2977 1.2331 N 0 5 0
+ 3.2682 -0.5209 0.5728 C 0 0 0
+ 3.1114 1.7915 -0.0001 N 0 0 0
+ 4.0401 -1.2127 -0.5526 C 0 0 0
+ 4.2468 1.9265 0.4197 O 0 0 0
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+ 5.5668 -3.1093 -1.1130 C 0 0 0
+ -1.5732 -1.2684 0.0000 H 0 0 0
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+ -1.2143 2.1982 0.0000 H 0 0 0
+ 0.6147 -0.2918 0.0000 H 0 0 0
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+ -3.3514 2.0861 0.0000 H 0 0 0
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+ 6.2734 -3.7426 0.0000 H 0 0 0
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+ 18 31 1 0
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+ 19 33 1 0
+ 19 34 1 0
+ 19 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+24191-98-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 43 1 V2000
+ 0.5716 0.3283 -0.0497 C 0 0 0
+ -0.7285 -0.1616 -0.1874 C 0 0 0
+ 0.8006 1.6985 0.0617 C 0 0 0
+ 1.7066 -0.6252 -0.0294 C 0 0 0
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+ 3.0034 -0.1996 -0.2962 C 0 0 0
+ -1.5619 2.0829 -0.1157 C 0 0 0
+ -3.1982 0.2397 -0.4490 C 0 0 1
+ 0.0532 -2.4094 0.5746 C 0 0 0
+ -2.3136 -1.9589 0.2019 N 0 0 0
+ 0.1950 3.8512 0.1658 O 0 0 0
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+ 4.0398 -1.1122 -0.2771 C 0 0 0
+ -3.2517 -1.2630 -0.6784 C 0 0 0
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+ -2.5168 -3.3972 -0.0172 C 0 0 0
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+ -3.5429 -3.2522 0.0000 H 0 0 0
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+ -1.4907 -3.5422 0.0000 H 0 0 0
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+ 22 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6441-91-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 45 1 V2000
+ -0.2675 0.1764 -1.0147 N 0 0 0
+ -1.2714 0.5461 -0.2939 N 0 0 0
+ 0.8461 0.9506 -1.0756 C 0 0 0
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+ -2.5066 -1.3608 -1.0552 C 0 0 0
+ 3.2822 1.2640 -0.7411 C 0 0 0
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+ -0.4432 2.7960 -1.9461 N 0 0 0
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+ -3.4587 1.7466 1.3486 S 0 0 0
+ -4.7070 -0.4824 0.3910 C 0 0 0
+ -3.6777 -2.0885 -1.0671 C 0 0 0
+ 4.5352 0.7655 -0.3456 C 0 0 0
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+ -4.5116 1.6649 2.2994 O 0 0 0
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+ -1.2410 2.2026 0.0000 H 0 0 0
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+ -5.5640 0.0217 0.0000 H 0 0 0
+ -3.5894 -3.0789 0.0000 H 0 0 0
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+ 0.4118 -2.3089 0.0000 H 0 0 0
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+ -4.1386 3.8363 0.0000 H 0 0 0
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+ 2 1 2 0
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+ 6 3 1 0
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+ 22 42 1 0
+ 31 43 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+290-37-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ 0.6919 -1.1443 0.0000 C 0 0 0
+ -0.6919 -1.1443 0.0000 C 0 0 0
+ 1.3525 -0.0001 0.0000 N 0 0 0
+ -1.3525 -0.0001 0.0000 N 0 0 0
+ 0.6917 1.1444 0.0000 C 0 0 0
+ -0.6917 1.1444 0.0000 C 0 0 0
+ 1.1875 -2.0027 0.0000 H 0 0 0
+ -1.1875 -2.0027 0.0000 H 0 0 0
+ 1.1873 2.0028 0.0000 H 0 0 0
+ -1.1873 2.0028 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 2 4 2 0
+ 3 5 1 0
+ 4 6 1 0
+ 5 6 2 0
+ 1 7 1 0
+ 2 8 1 0
+ 5 9 1 0
+ 6 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+98-46-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.8361 0.3545 -0.0037 C 0 0 0
+ -0.3294 -0.3893 -0.0031 C 0 0 0
+ 0.7746 1.7352 -0.0021 C 0 0 0
+ 2.1734 -0.3403 0.0003 C 0 0 0
+ -1.5559 0.2478 -0.0010 C 0 0 0
+ -0.4523 2.3726 0.0000 C 0 0 0
+ 3.1953 0.6152 -0.0011 F 0 0 0
+ 2.2815 -1.1371 1.1451 F 0 0 0
+ 2.2848 -1.1439 -1.1394 F 0 0 0
+ -1.6173 1.6290 0.0006 C 0 0 0
+ -2.8036 -0.5485 0.0001 N 0 3 0
+ -3.8844 0.0130 0.0020 O 0 0 0
+ -2.7494 -1.7653 -0.0009 O 0 5 0
+ -0.2833 -1.4248 0.0000 H 0 0 0
+ 1.6484 2.2929 0.0000 H 0 0 0
+ -0.4984 3.4081 0.0000 H 0 0 0
+ -2.5371 2.1069 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
+ 4 7 1 0
+ 4 8 1 0
+ 4 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+ 11 12 2 0
+ 11 13 1 0
+ 6 10 2 0
+ 2 14 1 0
+ 3 15 1 0
+ 6 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2486-04-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.5546 -1.8927 0.2060 N 0 3 0
+ 1.4997 -1.9250 0.9736 O 0 5 0
+ 0.2706 -2.8774 -0.4521 O 0 0 0
+ -0.2526 -0.6586 0.0774 C 0 0 0
+ 0.3775 0.5758 -0.0645 C 0 0 0
+ -1.6311 -0.7293 0.0924 C 0 0 0
+ -0.3886 1.7337 -0.1850 C 0 0 0
+ 1.8590 0.6575 -0.0869 C 0 0 0
+ -2.3865 0.4229 -0.0276 C 0 0 0
+ -1.7660 1.6520 -0.1631 C 0 0 0
+ 2.5319 1.4152 0.8691 C 0 0 0
+ 2.5825 -0.0281 -1.0609 C 0 0 0
+ -3.8644 0.3409 -0.0109 N 0 3 0
+ 3.9102 1.4876 0.8435 C 0 0 0
+ 3.9601 0.0514 -1.0770 C 0 0 0
+ -4.5318 1.3542 -0.1164 O 0 0 0
+ -4.4130 -0.7400 0.1083 O 0 5 0
+ 4.6229 0.8099 -0.1287 C 0 0 0
+ -2.0987 -1.6507 0.0000 H 0 0 0
+ 0.0734 2.6580 0.0000 H 0 0 0
+ -2.3334 2.5156 0.0000 H 0 0 0
+ 2.0838 2.3463 0.0000 H 0 0 0
+ 2.2278 -0.9986 0.0000 H 0 0 0
+ 4.2683 2.4569 0.0000 H 0 0 0
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+ 10 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 18 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+52-28-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 51 54 1 V2000
+ -3.2081 -0.6642 -1.0229 C 0 0 2
+ -4.1557 -0.1060 0.0098 C 0 0 0
+ -2.1684 -1.4881 -0.2996 C 0 0 2
+ -2.7497 0.6205 -1.6997 C 0 0 1
+ -4.0048 -1.5934 -1.9439 C 0 0 0
+ -4.6082 1.1145 -0.4765 C 0 0 0
+ -4.4582 -0.6500 1.2343 C 0 0 0
+ -2.8895 -2.5048 0.5721 C 0 0 1
+ -1.1641 -0.6599 0.4120 C 0 0 0
+ -4.0056 1.3927 -1.6555 O 0 0 0
+ -1.8254 1.4202 -0.7745 C 0 0 2
+ -4.6574 -2.6523 -1.0413 C 0 0 0
+ -5.5271 1.8218 0.3043 C 0 0 0
+ -3.7806 -1.9151 1.6509 C 0 0 0
+ -5.3715 0.0583 1.9950 C 0 0 0
+ -3.6531 -3.4106 -0.2969 N 0 0 0
+ -1.0150 0.6029 0.1634 C 0 0 0
+ -2.5966 2.3692 -0.0351 O 0 0 0
+ -5.8883 1.2552 1.5255 C 0 0 0
+ -6.0449 3.0096 -0.1088 O 0 0 0
+ -4.3857 -4.3264 0.5876 C 0 0 0
+ -6.9376 3.4499 0.9164 C 0 0 0
+ 11.3963 0.1868 0.0802 P 0 0 0
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+ -1.4942 -2.1150 0.0000 H 0 0 0
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+ -4.3553 -0.7421 0.0000 H 0 0 0
+ -4.9224 -1.5190 0.0000 H 0 0 0
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+ 22 47 1 0
+ 22 48 1 0
+ 24 49 1 0
+ 25 50 1 0
+ 26 51 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+554-14-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+88266-67-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+272283 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+475-38-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
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+ -2.6428 -1.2598 0.0011 O 0 0 0
+ 1.2065 3.3654 0.0000 H 0 0 0
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+ -1.2065 3.3654 0.0000 H 0 0 0
+ -3.7987 1.2686 0.0000 H 0 0 0
+ -1.1863 -3.4190 0.0000 H 0 0 0
+ 1 2 2 0
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+ 7 11 1 0
+ 9 13 2 0
+ 7 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+ 11 18 1 0
+ 12 19 1 0
+ 13 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+74340-04-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 47 1 V2000
+ 0.5644 0.2411 -0.0561 C 0 0 0
+ -0.8200 0.4133 -0.1021 C 0 0 0
+ 1.2481 1.5172 0.0399 C 0 0 0
+ 1.2131 -0.9909 -0.0912 C 0 0 0
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+ -2.2415 2.6166 -0.0389 C 0 0 0
+ -0.9626 -1.9932 -0.2334 C 0 0 0
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+ 0.2056 3.9255 0.1277 C 0 0 0
+ 3.3307 0.2895 0.0605 C 0 0 0
+ 3.4286 -2.1399 -0.0603 C 0 0 0
+ -2.1899 3.9925 0.0380 C 0 0 0
+ -1.8137 -3.2009 -0.3279 C 0 0 0
+ -3.7023 -1.8419 0.4844 C 0 0 1
+ -3.5145 -0.6637 -1.6148 O 0 0 0
+ -0.9710 4.6455 0.1205 C 0 0 0
+ 4.7356 0.3137 0.1221 C 0 0 0
+ 4.7920 -2.0777 0.0000 C 0 0 0
+ -3.0939 -3.1299 0.0039 C 0 0 0
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+ 22 38 1 0
+ 23 39 1 0
+ 24 40 1 0
+ 25 41 1 0
+ 26 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+484-29-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ 1.3658 -0.2769 -0.1304 C 0 0 0
+ 0.1961 -1.0259 -0.2143 C 0 0 0
+ 1.3009 1.1230 0.0431 C 0 0 0
+ 2.7968 -0.6025 -0.1873 C 0 0 0
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+ 0.1355 1.7369 0.1274 N 0 0 0
+ 2.5731 1.5715 0.0891 O 0 0 0
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+ -1.0204 1.0704 0.0540 C 0 0 0
+ -2.2559 -1.0191 -0.1956 C 0 0 0
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+ -3.4220 -0.3227 -0.1012 C 0 0 0
+ -3.4153 1.0604 0.0707 C 0 0 0
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+ -2.2710 -2.0377 0.0000 H 0 0 0
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+ 9 17 1 0
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+ 12 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+509-93-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ -1.5978 0.2052 1.8602 C 0 0 0
+ -0.9963 0.4727 0.4791 C 0 0 0
+ 0.4717 0.3034 0.5436 C 0 0 0
+ -1.6701 -0.4379 -0.5486 C 0 0 0
+ -1.4761 1.8230 -0.0227 C 0 0 0
+ 0.9704 -0.9906 -0.1113 C 0 0 0
+ 1.3033 1.3122 -0.0850 O 0 0 0
+ -1.8123 -1.8695 -0.1178 C 0 0 0
+ -2.9694 0.2680 -0.8382 C 0 0 0
+ -0.8854 2.8827 -0.0073 O 0 0 0
+ -2.8326 1.5403 -0.5345 C 0 0 0
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+ -1.5077 -2.7907 -1.3007 C 0 0 0
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+ -2.0075 1.1265 0.0000 H 0 0 0
+ -2.5191 -0.2045 0.0000 H 0 0 0
+ -1.1881 -0.7161 0.0000 H 0 0 0
+ 0.0946 1.2386 0.0000 H 0 0 0
+ -0.7293 -0.8007 0.0000 H 0 0 0
+ -0.0378 -1.0096 0.0000 H 0 0 0
+ -2.8145 -1.9804 0.0000 H 0 0 0
+ -3.8624 -0.2003 0.0000 H 0 0 0
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+ 0.4694 -3.1997 0.0000 H 0 0 0
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+ -2.4651 -3.1073 0.0000 H 0 0 0
+ -1.1911 -3.7481 0.0000 H 0 0 0
+ -0.5503 -2.4741 0.0000 H 0 0 0
+ -1.6298 -2.9627 0.0000 H 0 0 0
+ -0.5172 -3.1683 0.0000 H 0 0 0
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+ 15 31 1 0
+ 15 32 1 0
+ 16 33 1 0
+ 16 34 1 0
+ 17 35 1 0
+ 17 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+88-75-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.0892 0.2833 0.0358 C 0 0 0
+ 0.5888 -0.9187 -0.1050 C 0 0 0
+ 0.6182 1.4622 0.1721 C 0 0 0
+ -1.5691 0.3035 0.0337 N 0 3 0
+ 1.9762 -0.9336 -0.1084 C 0 0 0
+ -0.1048 -2.0797 -0.2388 O 0 0 0
+ 2.0005 1.4447 0.1684 C 0 0 0
+ -2.1655 1.1646 -0.5879 O 0 0 0
+ -2.1906 -0.5409 0.6537 O 0 5 0
+ 2.6788 0.2477 0.0283 C 0 0 0
+ 0.1157 2.3630 0.0000 H 0 0 0
+ 2.4813 -1.8330 0.0000 H 0 0 0
+ -0.6338 -2.9652 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 4 9 1 0
+ 5 10 2 0
+ 7 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 10 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+634-91-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 0.0009 -2.1717 0.0032 Cl 0 0 0
+ 0.0003 -0.4357 0.0031 C 0 0 0
+ 1.1996 0.2559 0.0004 C 0 0 0
+ -1.1999 0.2553 0.0000 C 0 0 0
+ 2.7022 -0.6135 -0.0029 Cl 0 0 0
+ 1.2016 1.6384 -0.0002 C 0 0 0
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+ -1.2028 1.6374 -0.0006 C 0 0 0
+ -0.0007 2.3334 0.0020 C 0 0 0
+ -0.0012 3.7307 0.0019 N 0 0 0
+ 2.1042 2.1583 0.0000 H 0 0 0
+ -2.1058 2.1567 0.0000 H 0 0 0
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+ -0.9035 4.2512 0.0000 H 0 0 0
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+ 8 4 2 0
+ 9 6 2 0
+ 10 9 1 0
+ 8 9 1 0
+ 6 11 1 0
+ 8 12 1 0
+ 10 13 1 0
+ 10 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+90-30-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.3911 -0.9712 0.5825 C 0 0 0
+ -1.2737 0.1036 0.3407 C 0 0 0
+ 0.8348 -0.7477 1.2060 N 0 0 0
+ -0.7559 -2.2454 0.2012 C 0 0 0
+ -2.5150 -0.1476 -0.2942 C 0 0 0
+ -0.9446 1.4151 0.7167 C 0 0 0
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+ -1.9801 -2.4799 -0.4168 C 0 0 0
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+ -3.3939 0.9228 -0.5350 C 0 0 0
+ -1.8201 2.4276 0.4673 C 0 0 0
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+ 1.7830 -0.0428 -0.8992 C 0 0 0
+ -3.0417 2.1817 -0.1563 C 0 0 0
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+ -0.1251 -2.9354 0.0000 H 0 0 0
+ -0.0351 1.6315 0.0000 H 0 0 0
+ -2.2909 -3.3616 0.0000 H 0 0 0
+ -3.7563 -1.6717 0.0000 H 0 0 0
+ -4.3087 0.7304 0.0000 H 0 0 0
+ -1.5175 3.3121 0.0000 H 0 0 0
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+ 13 26 1 0
+ 14 27 1 0
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+ 16 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+885-82-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 2.7423 -1.1587 0.1816 N 0 3 0
+ 2.6358 -2.2341 -0.3802 O 0 5 0
+ 3.7161 -0.9282 0.8760 O 0 0 0
+ 1.6914 -0.1296 0.0156 C 0 0 0
+ 0.3612 -0.4872 0.0784 C 0 0 0
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+ -0.6279 0.4825 -0.0776 C 0 0 0
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+ -2.0601 0.1009 -0.0110 C 0 0 0
+ -2.9749 0.9286 0.6366 C 0 0 0
+ -2.4963 -1.0841 -0.6010 C 0 0 0
+ -4.3062 0.5685 0.6955 C 0 0 0
+ -3.8295 -1.4342 -0.5360 C 0 0 0
+ -4.7325 -0.6114 0.1132 C 0 0 0
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+ -1.8022 -1.8482 0.0000 H 0 0 0
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+ 10 20 1 0
+ 12 21 1 0
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+ 14 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+35089-70-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 29 1 V2000
+ -0.6138 -1.2978 -0.1900 N 0 0 0
+ -1.7140 -0.5067 0.1014 C 0 0 0
+ 0.5390 -0.7215 -0.8865 C 0 0 0
+ -0.6028 -2.5402 0.1568 N 0 0 0
+ -1.7948 0.7701 -0.4012 N 0 0 0
+ -2.6697 -0.9724 0.8503 N 0 0 0
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+ 0.3640 -3.2355 -0.0993 O 0 0 0
+ -2.8915 1.5809 -0.0808 N 0 3 0
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+ -3.9421 1.0738 0.2694 O 0 0 0
+ -2.7944 2.7929 -0.1526 O 0 5 0
+ 3.9087 0.6031 0.4234 C 0 0 0
+ 5.1127 1.2050 -0.3040 C 0 0 0
+ 6.1956 1.5664 0.7146 C 0 0 0
+ 0.6807 0.1894 0.0000 H 0 0 0
+ -0.2055 -0.1778 0.0000 H 0 0 0
+ -0.9852 1.2110 0.0000 H 0 0 0
+ -3.4984 -1.3762 0.0000 H 0 0 0
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+ 15 28 1 0
+ 15 29 1 0
+ 15 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+110-21-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 1.7053 0.0429 -0.0014 C 0 0 0
+ 0.5747 -0.4015 0.5823 N 0 0 0
+ 1.7303 1.2581 -0.5838 N 0 0 0
+ 2.7042 -0.6504 0.0017 O 0 0 0
+ -0.5746 0.3997 0.5837 N 0 0 0
+ -1.7057 -0.0435 0.0002 C 0 0 0
+ -1.7313 -1.2575 -0.5846 N 0 0 0
+ -2.7031 0.6518 0.0014 O 0 0 0
+ 0.4682 -1.3068 0.0000 H 0 0 0
+ 2.5290 1.6976 0.0000 H 0 0 0
+ 0.9504 1.7300 0.0000 H 0 0 0
+ -0.4676 1.3050 0.0000 H 0 0 0
+ -2.5302 -1.6966 0.0000 H 0 0 0
+ -0.9516 -1.7298 0.0000 H 0 0 0
+ 1 2 1 0
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+ 6 7 1 0
+ 6 8 2 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1528-74-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.7420 0.0001 -0.0013 C 0 0 0
+ -0.7420 0.0002 -0.0014 C 0 0 0
+ 1.4412 1.1333 -0.4107 C 0 0 0
+ 1.4411 -1.1317 0.4138 C 0 0 0
+ -1.4411 -1.1332 -0.4108 C 0 0 0
+ -1.4412 1.1320 0.4134 C 0 0 0
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+ -2.8215 -1.1277 -0.4085 C 0 0 0
+ -2.8212 1.1264 0.4117 C 0 0 0
+ 3.5104 -0.0002 -0.0011 C 0 0 0
+ -3.5104 0.0001 -0.0008 C 0 0 0
+ 4.9906 -0.0003 -0.0010 N 0 3 0
+ -4.9906 0.0002 -0.0009 N 0 3 0
+ 5.5995 -0.9924 0.3574 O 0 0 0
+ 5.5997 0.9917 -0.3594 O 0 5 0
+ -5.5996 0.9922 0.3577 O 0 0 0
+ -5.5997 -0.9917 -0.3597 O 0 5 0
+ 0.9568 2.0056 0.0000 H 0 0 0
+ 0.9568 -2.0041 0.0000 H 0 0 0
+ -0.9566 -2.0054 0.0000 H 0 0 0
+ -0.9570 2.0044 0.0000 H 0 0 0
+ 3.3116 1.9969 0.0000 H 0 0 0
+ 3.3106 -1.9958 0.0000 H 0 0 0
+ -3.3114 -1.9969 0.0000 H 0 0 0
+ -3.3108 1.9958 0.0000 H 0 0 0
+ 1 2 1 0
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+ 6 22 1 0
+ 7 23 1 0
+ 8 24 1 0
+ 9 25 1 0
+ 10 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+131-14-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -1.1574 0.8858 0.0747 C 0 0 0
+ -1.3646 -0.5079 0.0738 C 0 0 0
+ 0.2094 1.4204 0.2296 C 0 0 0
+ -2.2416 1.7487 -0.0762 C 0 0 0
+ -0.2094 -1.4208 0.2277 C 0 0 0
+ -2.6482 -1.0140 -0.0722 C 0 0 0
+ 1.3645 0.5079 0.0732 C 0 0 0
+ 0.3846 2.5964 0.4823 O 0 0 0
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+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121-17-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 2.7726 -0.0652 -0.0006 C 0 0 0
+ 1.3078 0.2891 -0.0011 C 0 0 0
+ 3.5360 1.1071 -0.0013 F 0 0 0
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+ 9 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+80214-83-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+134136 1 V2000
+ 0.7318 1.9398 1.2282 C 0 0 2
+ 0.8720 0.9762 2.4579 C 0 0 1
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+92433-40-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -1.0536 -0.3074 0.0669 C 0 0 0
+ -2.5320 -0.2581 -0.0489 C 0 0 0
+ -0.5665 0.9703 0.3310 C 0 0 0
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+ -0.5226 -2.3437 0.0000 H 0 0 0
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+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2481-94-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 39 1 V2000
+ -2.7951 0.0387 -0.0339 C 0 0 0
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+ -2.2621 1.0804 -0.7873 C 0 0 0
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+ 1 2 1 0
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+ 19 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+75-17-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 6 5 1 V2000
+ -0.1835 -0.4400 0.0000 N 0 0 0
+ -1.2409 0.2806 0.0000 C 0 0 0
+ 1.0921 0.1746 0.0000 O 0 0 0
+ -1.1656 1.2886 0.0000 H 0 0 0
+ -2.1515 -0.1582 0.0000 H 0 0 0
+ 2.0027 0.6134 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 2 4 1 0
+ 2 5 1 0
+ 3 6 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+211-91-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ 0.5798 -0.7421 0.0029 C 0 0 0
+ -0.4645 0.1975 0.0025 C 0 0 0
+ 1.8788 -0.2323 0.0012 C 0 0 0
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+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+611-36-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.4549 0.9046 -0.0024 C 0 0 0
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+ 1.7328 1.6564 0.0003 C 0 0 0
+ -2.7254 0.1476 0.0061 C 0 0 0
+ 2.2376 0.3621 0.0007 C 0 0 0
+ 1.8310 -1.9875 0.0021 O 0 0 0
+ -2.2939 -1.1769 -0.0041 C 0 0 0
+ -2.1723 2.1595 0.0000 H 0 0 0
+ -0.6544 -2.4703 0.0000 H 0 0 0
+ 2.3957 2.4574 0.0000 H 0 0 0
+ -3.7445 0.3536 0.0000 H 0 0 0
+ 3.2650 0.2024 0.0000 H 0 0 0
+ 2.1865 -2.9646 0.0000 H 0 0 0
+ -2.9946 -1.9451 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
+ 2 5 2 0
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+ 5 10 1 0
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+ 8 11 1 0
+ 4 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13132-28-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ 0.9244 -0.0015 -0.0017 C 0 0 0
+ -0.3665 -0.6878 -0.0013 C 0 0 0
+ 0.6722 1.4385 -0.0001 C 0 0 0
+ 2.0831 -0.5675 0.0016 C 0 0 0
+ -1.3701 0.3832 0.0002 C 0 0 0
+ -0.3331 -2.0021 -0.0020 C 0 0 0
+ -0.7895 1.5719 0.0009 C 0 0 0
+ 1.7294 2.2201 -0.0003 C 0 0 0
+ 2.1207 -2.0383 0.0062 C 0 0 0
+ 3.2664 0.3068 0.0000 C 0 0 0
+ -2.7101 0.1817 0.0004 N 0 3 0
+ 0.9715 -2.6954 -0.0030 C 0 0 0
+ 3.0782 1.6172 -0.0022 C 0 0 0
+ -3.4692 1.1342 0.0017 O 0 0 0
+ -3.1554 -0.9519 -0.0008 O 0 5 0
+ -1.1975 -2.5367 0.0000 H 0 0 0
+ -1.2880 2.4575 0.0000 H 0 0 0
+ 1.6197 3.2305 0.0000 H 0 0 0
+ 3.0062 -2.5370 0.0000 H 0 0 0
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+ 0.9872 -3.7116 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 10 13 2 0
+ 6 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1805-02-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 0.5307 0.6002 0.0019 C 0 0 0
+ 0.2567 -0.7771 0.0005 C 0 0 0
+ 1.9129 0.7179 0.0014 N 0 0 0
+ -0.5110 1.5153 -0.0016 C 0 0 0
+ -1.0699 -1.2155 0.0002 C 0 0 0
+ 1.4525 -1.4230 -0.0008 N 0 0 0
+ 2.4263 -0.5470 -0.0003 C 0 0 0
+ 2.6788 1.9667 0.0024 C 0 0 0
+ -1.8168 1.0713 -0.0064 C 0 0 0
+ -2.0966 -0.2916 0.0013 C 0 0 0
+ 3.7702 -0.8565 -0.0013 N 0 0 0
+ -3.3883 -0.7166 0.0006 O 0 0 0
+ -4.2082 0.4539 0.0021 C 0 0 0
+ -0.3083 2.5332 0.0000 H 0 0 0
+ -1.2830 -2.2313 0.0000 H 0 0 0
+ 3.5636 1.4241 0.0000 H 0 0 0
+ 3.2214 2.8515 0.0000 H 0 0 0
+ 1.7940 2.5093 0.0000 H 0 0 0
+ -2.5952 1.7578 0.0000 H 0 0 0
+ 4.0742 -1.8489 0.0000 H 0 0 0
+ 4.4776 -0.0970 0.0000 H 0 0 0
+ -3.3581 1.0494 0.0000 H 0 0 0
+ -4.8037 1.3040 0.0000 H 0 0 0
+ -5.0583 -0.1416 0.0000 H 0 0 0
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+ 3 8 1 0
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+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+ 13 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+140-31-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ 0.0774 -0.2934 0.3590 N 0 0 0
+ -0.8509 -1.2994 -0.1714 C 0 0 0
+ -0.3132 0.9962 -0.2238 C 0 0 0
+ 1.4043 -0.6165 -0.1820 C 0 0 0
+ -2.2793 -0.9552 0.2523 C 0 0 0
+ -1.7415 1.3405 0.1999 C 0 0 0
+ 2.4264 0.3986 0.3336 C 0 0 0
+ -2.6698 0.3344 -0.3305 N 0 0 0
+ 3.7533 0.0754 -0.2074 N 0 0 0
+ -1.2564 -2.2426 0.0000 H 0 0 0
+ 0.0103 -1.8583 0.0000 H 0 0 0
+ 0.7064 1.1163 0.0000 H 0 0 0
+ -0.2520 2.0210 0.0000 H 0 0 0
+ 0.9836 -1.5530 0.0000 H 0 0 0
+ 2.2484 -1.2008 0.0000 H 0 0 0
+ -3.2989 -1.0752 0.0000 H 0 0 0
+ -2.3405 -1.9800 0.0000 H 0 0 0
+ -1.3359 2.2836 0.0000 H 0 0 0
+ -2.6027 1.8994 0.0000 H 0 0 0
+ 2.8471 1.3351 0.0000 H 0 0 0
+ 1.5823 0.9830 0.0000 H 0 0 0
+ -3.6704 0.5640 0.0000 H 0 0 0
+ 4.0416 -0.9099 0.0000 H 0 0 0
+ 4.4625 0.8178 0.0000 H 0 0 0
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+ 5 17 1 0
+ 6 18 1 0
+ 6 19 1 0
+ 7 20 1 0
+ 7 21 1 0
+ 8 22 1 0
+ 9 23 1 0
+ 9 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+486-25-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ 0.7431 -0.7114 -0.0013 C 0 0 0
+ -0.7431 -0.7112 -0.0005 C 0 0 0
+ 1.1921 0.6199 -0.0011 C 0 0 0
+ 1.6688 -1.7450 0.0029 C 0 0 0
+ -1.1919 0.6197 0.0003 C 0 0 0
+ -1.6690 -1.7451 -0.0011 C 0 0 0
+ 0.0000 1.5005 0.0000 C 0 0 0
+ 2.5551 0.8912 -0.0011 C 0 0 0
+ 3.0258 -1.4610 0.0014 C 0 0 0
+ -2.5553 0.8911 0.0009 C 0 0 0
+ -3.0256 -1.4612 -0.0009 C 0 0 0
+ -0.0001 2.7148 0.0009 O 0 0 0
+ 3.4665 -0.1522 -0.0013 C 0 0 0
+ -3.4664 -0.1519 0.0005 C 0 0 0
+ 1.3443 -2.7339 0.0000 H 0 0 0
+ -1.3445 -2.7340 0.0000 H 0 0 0
+ 2.8906 1.8764 0.0000 H 0 0 0
+ 3.7169 -2.2392 0.0000 H 0 0 0
+ -2.8907 1.8763 0.0000 H 0 0 0
+ -3.7167 -2.2394 0.0000 H 0 0 0
+ 4.4872 0.0511 0.0000 H 0 0 0
+ -4.4871 0.0514 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 5 2 0
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+ 3 7 1 0
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+ 4 15 1 0
+ 6 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 13 21 1 0
+ 14 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+54150-69-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ -2.1974 -1.1605 -0.0012 C 0 0 0
+ -3.1655 -0.2343 -0.3505 C 0 0 0
+ -1.0058 -0.7335 0.5811 C 0 0 0
+ -2.4116 -2.4854 -0.2211 O 0 0 0
+ -2.9475 1.1163 -0.1203 C 0 0 0
+ -0.7925 0.6172 0.8093 C 0 0 0
+ -0.0236 -1.6691 0.9364 N 0 0 0
+ -3.7063 -2.6016 -0.8145 C 0 0 0
+ -1.7613 1.5396 0.4593 C 0 0 0
+ -3.8982 2.0260 -0.4638 O 0 0 0
+ -3.3875 3.3120 -0.1068 C 0 0 0
+ 9.2819 0.2385 -0.2156 Cl 0 0 0
+ -4.1181 -0.5540 0.0000 H 0 0 0
+ 0.1592 0.9396 0.0000 H 0 0 0
+ -0.2600 -2.6457 0.0000 H 0 0 0
+ 0.9404 -1.3855 0.0000 H 0 0 0
+ -3.7961 -1.6008 0.0000 H 0 0 0
+ -4.7071 -2.6914 0.0000 H 0 0 0
+ -3.6165 -3.6024 0.0000 H 0 0 0
+ -1.5528 2.5226 0.0000 H 0 0 0
+ -2.4536 2.9411 0.0000 H 0 0 0
+ -3.0166 4.2459 0.0000 H 0 0 0
+ -4.3214 3.6829 0.0000 H 0 0 0
+ 10.2868 0.2385 0.0000 H 0 0 0
+ 1 2 2 0
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+ 2 5 1 0
+ 3 6 2 0
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+ 5 10 1 0
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+ 8 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+ 11 21 1 0
+ 11 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+120-37-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -0.4098 -0.2287 0.0027 C 0 0 0
+ 0.2151 -1.4695 0.0004 C 0 0 0
+ 0.3536 0.9309 0.0025 C 0 0 0
+ -1.8042 -0.1480 -0.0007 N 0 0 0
+ 1.5944 -1.5490 -0.0015 C 0 0 0
+ -0.6119 -2.7293 0.0006 C 0 0 0
+ 1.7367 0.8467 0.0000 C 0 0 0
+ -2.4622 1.1610 0.0016 C 0 0 0
+ 2.3556 -0.3959 -0.0017 C 0 0 0
+ 2.4869 1.9798 -0.0006 O 0 0 0
+ -3.9800 0.9687 -0.0030 C 0 0 0
+ -0.1123 1.8621 0.0000 H 0 0 0
+ -2.3761 -1.0182 0.0000 H 0 0 0
+ 2.0612 -2.4797 0.0000 H 0 0 0
+ -1.4823 -2.1579 0.0000 H 0 0 0
+ -1.1833 -3.5997 0.0000 H 0 0 0
+ 0.2585 -3.3007 0.0000 H 0 0 0
+ -1.4850 1.5205 0.0000 H 0 0 0
+ -2.7090 2.1726 0.0000 H 0 0 0
+ 3.3949 -0.4590 0.0000 H 0 0 0
+ 3.0617 2.8480 0.0000 H 0 0 0
+ -4.1109 2.0017 0.0000 H 0 0 0
+ -5.0130 0.8378 0.0000 H 0 0 0
+ -3.8491 -0.0643 0.0000 H 0 0 0
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+ 6 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 11 22 1 0
+ 11 23 1 0
+ 11 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2223-82-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 30 1 V2000
+ 0.0000 -0.3883 0.0000 C 0 0 0
+ -1.2492 0.4950 0.0000 C 0 0 0
+ 1.2492 0.4950 0.0000 C 0 0 0
+ 0.0000 -1.2717 1.2493 C 0 0 0
+ 0.0000 -1.2717 -1.2492 C 0 0 0
+ -2.4348 -0.3433 0.0000 O 0 0 0
+ 2.4348 -0.3433 0.0000 O 0 0 0
+ -3.6591 0.2207 0.0000 C 0 0 0
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+ -4.8589 -0.6278 0.0000 C 0 0 0
+ -3.7706 1.4309 0.0000 O 0 0 0
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+ 3.7706 1.4309 0.0000 O 0 0 0
+ -6.0677 -0.0709 0.0000 C 0 0 0
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+ -0.5759 1.2492 0.0000 H 0 0 0
+ -1.9224 1.2492 0.0000 H 0 0 0
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+ -1.0110 -1.2717 0.0000 H 0 0 0
+ 0.0000 -2.2827 0.0000 H 0 0 0
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+ -1.0110 -1.2717 0.0000 H 0 0 0
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+ -4.7661 -1.6345 0.0000 H 0 0 0
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+ -6.1605 0.9358 0.0000 H 0 0 0
+ -6.8932 -0.6546 0.0000 H 0 0 0
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+ 5 24 1 0
+ 5 25 1 0
+ 10 26 1 0
+ 12 27 1 0
+ 14 28 1 0
+ 14 29 1 0
+ 15 30 1 0
+ 15 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2322-45-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ 0.6738 0.1321 -0.6571 N 0 0 0
+ -0.1035 -0.8546 -0.1686 C 0 0 0
+ 2.0285 0.1917 -0.3117 C 0 0 0
+ -1.5886 -0.8401 -0.4236 C 0 0 0
+ 0.3924 -1.7542 0.4763 O 0 0 0
+ 2.7991 1.2785 -0.7028 C 0 0 0
+ 2.6037 -0.8334 0.4282 C 0 0 0
+ -2.3678 0.7979 0.3347 Br 0 0 0
+ -1.8476 -0.8776 -1.9311 C 0 0 0
+ -2.2311 -2.0627 0.2348 C 0 0 0
+ 4.1360 1.3345 -0.3598 C 0 0 0
+ 3.9408 -0.7714 0.7679 C 0 0 0
+ 4.7069 0.3099 0.3722 C 0 0 0
+ 0.2179 1.0213 0.0000 H 0 0 0
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+ 2.1189 -1.7071 0.0000 H 0 0 0
+ -1.9908 0.1113 0.0000 H 0 0 0
+ -2.8365 -1.0208 0.0000 H 0 0 0
+ -1.7044 -1.8665 0.0000 H 0 0 0
+ -3.1156 -1.5979 0.0000 H 0 0 0
+ -2.6959 -2.9472 0.0000 H 0 0 0
+ -1.3466 -2.5275 0.0000 H 0 0 0
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+ 9 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+70951-83-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -1.1205 0.1305 -0.1035 C 0 0 0
+ -1.5767 -1.1527 -0.0589 C 0 0 0
+ 0.2573 0.3906 -0.0800 C 0 0 0
+ -2.0955 1.2762 -0.1651 C 0 0 2
+ -3.0486 -1.4507 -0.1015 C 0 0 1
+ -0.6754 -2.2143 0.0236 C 0 0 0
+ 1.1625 -0.6911 -0.0015 C 0 0 0
+ 0.7475 1.7165 -0.1333 C 0 0 0
+ -3.2920 0.9733 0.7310 C 0 0 1
+ -2.5409 1.4507 -1.5116 O 0 0 0
+ -3.9701 -0.3200 0.3117 C 0 0 1
+ -3.7488 -0.6546 -1.0597 O 0 0 0
+ 0.6706 -1.9962 0.0526 C 0 0 0
+ 2.6000 -0.4074 0.0192 C 0 0 0
+ 2.0699 1.9780 -0.1135 C 0 0 0
+ -2.8557 0.8643 2.0874 O 0 0 0
+ 3.0263 0.9388 -0.0381 C 0 0 0
+ 3.5469 -1.4306 0.0931 C 0 0 0
+ 4.3994 1.2222 -0.0201 C 0 0 0
+ 4.8772 -1.1218 0.1088 C 0 0 0
+ 5.3006 0.2009 0.0516 C 0 0 0
+ -1.4884 2.1274 0.0000 H 0 0 0
+ -3.3823 -2.4416 0.0000 H 0 0 0
+ -1.0370 -3.1954 0.0000 H 0 0 0
+ 0.0692 2.5122 0.0000 H 0 0 0
+ -3.9396 1.7942 0.0000 H 0 0 0
+ -3.5144 1.8321 0.0000 H 0 0 0
+ -5.0143 -0.3730 0.0000 H 0 0 0
+ 1.3325 -2.8056 0.0000 H 0 0 0
+ 2.3947 2.9719 0.0000 H 0 0 0
+ -1.8413 0.6109 0.0000 H 0 0 0
+ 3.2399 -2.4301 0.0000 H 0 0 0
+ 4.7304 2.2140 0.0000 H 0 0 0
+ 5.5857 -1.8907 0.0000 H 0 0 0
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+ 11 28 1 0
+ 13 29 1 0
+ 15 30 1 0
+ 16 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+107673-65-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ -0.1459 0.0025 -0.0010 C 0 0 0
+ -1.1465 0.9756 -0.0035 C 0 0 0
+ 1.1803 0.4647 0.0016 C 0 0 0
+ -0.8363 -1.2848 0.0037 C 0 0 0
+ -2.4171 0.3800 -0.0072 C 0 0 0
+ -0.9228 2.3565 -0.0025 C 0 0 0
+ 1.4402 1.8615 0.0066 C 0 0 0
+ 2.3027 -0.4748 -0.0022 C 0 0 0
+ -2.1796 -1.0634 0.0032 C 0 0 0
+ -3.5080 1.2410 -0.0110 C 0 0 0
+ 0.4024 2.8035 0.0035 C 0 0 0
+ -2.0582 3.1906 -0.0080 C 0 0 0
+ 2.8259 2.3319 0.0148 C 0 0 0
+ 3.6240 0.0243 0.0045 C 0 0 0
+ 2.0869 -1.8565 -0.0133 C 0 0 0
+ -3.2265 -2.1101 0.0072 N 0 3 0
+ -3.3016 2.6186 -0.0108 C 0 0 0
+ 3.8563 1.4645 0.0145 C 0 0 0
+ 4.6971 -0.8763 0.0011 C 0 0 0
+ 3.1540 -2.7087 -0.0171 C 0 0 0
+ -2.9114 -3.2866 0.0119 O 0 0 0
+ -4.4030 -1.7947 0.0059 O 0 5 0
+ 4.4545 -2.2196 -0.0093 C 0 0 0
+ -0.3728 -2.2260 0.0000 H 0 0 0
+ -4.4835 0.8548 0.0000 H 0 0 0
+ 0.6169 3.8305 0.0000 H 0 0 0
+ -1.9522 4.2344 0.0000 H 0 0 0
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+ -4.1405 3.2487 0.0000 H 0 0 0
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+ 5.6838 -0.5195 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 13 28 1 0
+ 15 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 23 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+766-40-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ 0.7165 0.1071 -0.1743 C 0 0 0
+ -0.5220 -0.3715 -0.0381 C 0 0 0
+ 0.5919 1.6028 -0.3488 C 0 0 0
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+ 8 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3771-19-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 47 1 V2000
+ -2.4410 -1.0897 -0.6230 C 0 0 0
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+ 22 45 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+22755-15-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.5502 -0.3643 -0.1454 C 0 0 0
+ -1.7379 0.1596 -0.0123 C 0 0 0
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+ 19 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+89459-25-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 43 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+710-25-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 0.2118 0.0889 -0.0034 C 0 0 0
+ -0.9240 -0.6397 -0.0027 O 0 0 0
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+ 12 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+28860-95-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ 2.0956 0.4246 0.3948 C 0 0 1
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+ 15 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+51483-39-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.0000 0.8026 -0.1162 C 0 0 0
+ -1.2492 1.3751 0.5565 C 0 0 0
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+ 3 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+134-09-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 46 1 V2000
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+ 20 45 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+79-94-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 34 1 V2000
+ 0.2685 -1.1640 -1.8178 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2381-40-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 38 1 V2000
+ 0.6390 0.0916 0.0036 C 0 0 0
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+ 20 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+87-10-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 1.1937 -0.2719 0.2268 C 0 0 0
+ -0.2650 -0.4364 0.3725 C 0 0 0
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+ 8 22 1 0
+ 11 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+ 17 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+603-35-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ 0.0001 -0.0009 0.0047 P 0 0 0
+ -1.6136 -0.9456 -0.0124 C 0 0 0
+ 1.6249 -0.9262 0.0332 C 0 0 0
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+ 18 33 1 0
+ 19 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+31688-71-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ -0.2784 0.0014 -0.4326 C 0 0 0
+ 0.4014 -1.2042 -0.2680 C 0 0 0
+ 0.4052 1.2045 -0.2676 C 0 0 0
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+ 19 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2461-15-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 35 1 V2000
+ 3.7127 0.0330 -0.1211 C 0 0 0
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+ 13 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88741-68-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ -0.7190 0.8633 -0.0191 C 0 0 0
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+ 24 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+43210-67-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ -0.7233 -0.5970 -0.2238 C 0 0 0
+ -0.8199 -1.6359 0.7165 C 0 0 0
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+ 21 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+19686-73-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 1.7013 0.0786 -0.3410 C 0 0 0
+ 0.5830 0.8572 0.3549 C 0 0 0
+ 3.0466 0.7451 -0.0460 C 0 0 0
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+ 2 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2213-00-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 42 1 V2000
+ -0.6841 0.5354 0.6457 C 0 0 2
+ -1.0640 -0.8813 0.2693 C 0 0 2
+ 0.7779 0.8648 0.7424 C 0 0 1
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+ 17 32 1 0
+ 17 33 1 0
+ 17 34 1 0
+ 19 35 1 0
+ 19 36 1 0
+ 19 37 1 0
+ 20 38 1 0
+ 20 39 1 0
+ 20 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+144280-50-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 0.7377 0.4102 -0.0026 C 0 0 0
+ -0.7377 0.4102 -0.0011 C 0 0 0
+ 1.1171 1.7596 -0.0007 C 0 0 0
+ 1.7047 -0.5895 -0.0002 C 0 0 0
+ -1.1171 1.7596 0.0016 C 0 0 0
+ -1.7047 -0.5895 -0.0018 C 0 0 0
+ 0.0000 2.5197 0.0017 O 0 0 0
+ 2.4687 2.0836 -0.0015 C 0 0 0
+ 3.0410 -0.2487 -0.0018 C 0 0 0
+ -2.4687 2.0836 0.0031 C 0 0 0
+ -3.0410 -0.2487 0.0001 C 0 0 0
+ 3.4191 1.0846 -0.0042 C 0 0 0
+ 4.0736 -1.3092 0.0012 N 0 3 0
+ -3.4191 1.0846 0.0020 C 0 0 0
+ -4.0736 -1.3092 -0.0006 N 0 3 0
+ 5.2542 -1.0097 -0.0002 O 0 0 0
+ 3.7427 -2.4814 0.0050 O 0 5 0
+ -5.2542 -1.0097 0.0011 O 0 0 0
+ -3.7427 -2.4814 -0.0030 O 0 5 0
+ 1.4213 -1.5895 0.0000 H 0 0 0
+ -1.4213 -1.5895 0.0000 H 0 0 0
+ 2.7635 3.0803 0.0000 H 0 0 0
+ -2.7635 3.0803 0.0000 H 0 0 0
+ 4.4282 1.3338 0.0000 H 0 0 0
+ -4.4282 1.3338 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
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+ 4 9 2 0
+ 5 10 1 0
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+ 8 12 2 0
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+ 15 18 2 0
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+ 9 12 1 0
+ 11 14 1 0
+ 4 20 1 0
+ 6 21 1 0
+ 8 22 1 0
+ 10 23 1 0
+ 12 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+86-30-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -0.0693 -0.8112 -0.0018 N 0 0 0
+ -1.2968 -0.1417 0.0019 C 0 0 0
+ 1.1242 -0.0829 -0.0172 C 0 0 0
+ -0.0379 -2.1007 0.0145 N 0 0 0
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+ -1.3369 1.2380 0.1591 C 0 0 0
+ 1.6858 0.3076 -1.2263 C 0 0 0
+ 1.7482 0.2568 1.1770 C 0 0 0
+ 1.0286 -2.6828 0.1000 O 0 0 0
+ -3.6902 -0.1913 -0.1415 C 0 0 0
+ -2.5512 1.8960 0.1627 C 0 0 0
+ 2.8649 1.0268 -1.2379 C 0 0 0
+ 2.9267 0.9759 1.1580 C 0 0 0
+ -3.7261 1.1831 0.0100 C 0 0 0
+ 3.4861 1.3582 -0.0479 C 0 0 0
+ -2.4587 -1.8885 0.0000 H 0 0 0
+ -0.4570 1.7795 0.0000 H 0 0 0
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+ 2.2644 -0.6382 0.0000 H 0 0 0
+ -4.5724 -0.7291 0.0000 H 0 0 0
+ -2.5764 2.9289 0.0000 H 0 0 0
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+ 3.4874 0.1081 0.0000 H 0 0 0
+ -4.6330 1.6781 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
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+ 7 18 1 0
+ 8 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2164-08-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 37 1 V2000
+ -0.2182 -0.4608 -0.0113 N 0 0 0
+ -1.6829 -0.4704 0.0140 C 0 0 0
+ 0.4457 0.7112 -0.0497 C 0 0 0
+ 0.4612 -1.6225 0.0094 C 0 0 0
+ -2.1764 0.2765 1.2547 C 0 0 0
+ -2.2192 0.2180 -1.2427 C 0 0 0
+ 1.8631 0.7109 -0.0738 C 0 0 0
+ -0.1676 1.7632 -0.0640 O 0 0 0
+ 1.8051 -1.6369 -0.0132 N 0 0 0
+ -0.1491 -2.6734 0.0496 O 0 0 0
+ -3.7062 0.2665 1.2812 C 0 0 0
+ -3.7490 0.2080 -1.2162 C 0 0 0
+ 2.5196 -0.4671 -0.0581 C 0 0 0
+ 2.8453 1.8605 -0.1162 C 0 0 0
+ -4.2425 0.9550 0.0245 C 0 0 0
+ 4.0147 -0.2338 -0.0888 C 0 0 0
+ 4.1973 1.2471 0.3094 C 0 0 0
+ -2.1239 -1.3806 0.0000 H 0 0 0
+ -1.2415 0.6624 0.0000 H 0 0 0
+ -2.3763 1.2680 0.0000 H 0 0 0
+ -1.3056 0.6519 0.0000 H 0 0 0
+ -2.4448 1.2039 0.0000 H 0 0 0
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+ -4.6198 -0.1674 0.0000 H 0 0 0
+ -3.4806 -0.7195 0.0000 H 0 0 0
+ -4.6840 -0.1778 0.0000 H 0 0 0
+ -3.5491 -0.7835 0.0000 H 0 0 0
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+ -3.8380 1.8820 0.0000 H 0 0 0
+ -5.2502 0.8679 0.0000 H 0 0 0
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+ 14 28 1 0
+ 14 29 1 0
+ 15 30 1 0
+ 15 31 1 0
+ 16 32 1 0
+ 16 33 1 0
+ 17 34 1 0
+ 17 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+109875-45-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 46 1 V2000
+ 2.3132 -0.7919 0.0148 N 0 0 0
+ 0.9934 -1.1686 0.0282 C 0 0 0
+ 2.8226 0.5797 -0.0587 C 0 0 2
+ 3.0628 -1.9281 0.0884 C 0 0 0
+ 0.9921 -2.5723 0.1073 C 0 0 0
+ -0.1650 -0.5217 -0.0144 N 0 0 0
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+ 3.1276 1.0927 1.3662 C 0 0 0
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+ -0.2471 -3.2375 0.1374 C 0 0 0
+ -1.3097 -1.1867 0.0169 C 0 0 0
+ 4.7523 1.7988 -0.3059 C 0 0 1
+ 4.4263 1.9132 1.1998 C 0 0 1
+ -1.3577 -2.5127 0.0901 N 0 0 0
+ -0.3067 -4.6180 0.2144 N 0 0 0
+ -2.5814 -0.4258 -0.0323 C 0 0 0
+ 6.2645 1.6577 -0.4910 C 0 0 0
+ 4.1717 3.2801 1.5295 O 0 0 0
+ -3.8016 -1.0995 -0.0008 C 0 0 0
+ -2.5616 0.9659 -0.1043 C 0 0 0
+ 6.5586 1.4621 -1.8756 O 0 0 0
+ -4.9818 -0.3862 -0.0469 C 0 0 0
+ -3.7485 1.6689 -0.1499 C 0 0 0
+ -4.9560 0.9949 -0.1242 C 0 0 0
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+ -5.8875 -0.8860 0.0000 H 0 0 0
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+ 18 38 1 0
+ 19 39 1 0
+ 20 40 1 0
+ 21 41 1 0
+ 22 42 1 0
+ 23 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+87-29-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ -2.8196 -0.0347 -0.2507 C 0 0 0
+ -3.7587 -0.1128 0.7901 C 0 0 0
+ -1.9083 1.1189 -0.3417 C 0 0 0
+ -2.7512 -1.0615 -1.1969 C 0 0 0
+ -4.6128 -1.2065 0.8644 C 0 0 0
+ -3.8334 0.8968 1.7401 N 0 0 0
+ -0.5760 0.9332 -0.2595 O 0 0 0
+ -2.3577 2.2380 -0.4908 O 0 0 0
+ -3.6025 -2.1401 -1.1028 C 0 0 0
+ -4.5363 -2.2086 -0.0805 C 0 0 0
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+ 4.4541 0.7540 -0.0151 C 0 0 0
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+ -1.7666 -1.3670 0.0000 H 0 0 0
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+ -4.7618 1.3450 0.0000 H 0 0 0
+ -3.1192 -3.0507 0.0000 H 0 0 0
+ -5.2088 -2.9900 0.0000 H 0 0 0
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+ -0.5549 2.6118 0.0000 H 0 0 0
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+ 13 29 1 0
+ 15 30 1 0
+ 16 31 1 0
+ 17 32 1 0
+ 18 33 1 0
+ 19 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+113163-24-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 29 1 V2000
+ -0.5133 -0.1393 0.0221 C 0 0 0
+ -1.3755 -1.3615 -0.0019 C 0 0 0
+ 0.8897 -0.2924 -0.0154 C 0 0 0
+ -1.0372 1.1132 0.0843 C 0 0 0
+ -2.7919 -1.1546 -0.4700 C 0 0 0
+ -2.4594 -1.2131 0.9181 O 0 0 0
+ 1.7173 0.8543 0.0269 C 0 0 0
+ 1.4396 -1.5090 -0.0898 N 0 0 0
+ -2.5368 1.2798 0.0935 C 0 0 0
+ -0.2210 2.2424 0.1326 C 0 0 0
+ -3.1371 0.2617 -0.8745 C 0 0 0
+ 1.1348 2.1297 0.1058 C 0 0 0
+ 3.1153 0.6899 -0.0109 C 0 0 0
+ 2.7405 -1.6666 -0.1248 C 0 0 0
+ 3.6121 -0.5802 -0.0861 C 0 0 0
+ -0.9589 -2.3196 0.0000 H 0 0 0
+ -3.5063 -1.9170 0.0000 H 0 0 0
+ -2.2769 2.2918 0.0000 H 0 0 0
+ -3.5023 1.6790 0.0000 H 0 0 0
+ -0.6575 3.1916 0.0000 H 0 0 0
+ -3.8657 1.0105 0.0000 H 0 0 0
+ -4.0513 -0.2441 0.0000 H 0 0 0
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+ 11 21 1 0
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+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+81593-13-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 46 1 V2000
+ 0.2098 0.9332 0.5495 C 0 0 0
+ 0.0758 -0.5728 0.8216 C 0 0 0
+ -0.3584 0.0196 -0.4507 N 0 0 0
+ 1.5414 1.4476 0.0567 C 0 0 0
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+ -2.0309 0.1845 -0.3616 P 0 0 0
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+ -2.4901 0.1701 1.1815 O 0 0 0
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+ -4.1424 -0.8094 -1.0810 C 0 0 0
+ -2.8879 1.5036 1.5065 C 0 0 0
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+ -4.8728 -1.9402 -1.8082 C 0 0 0
+ -3.3944 1.5473 2.9496 C 0 0 0
+ -0.4404 1.7186 0.0000 H 0 0 0
+ -0.6428 -1.2961 0.0000 H 0 0 0
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+ -5.0668 -0.3792 0.0000 H 0 0 0
+ -1.8820 1.6707 0.0000 H 0 0 0
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+ -5.7293 -1.3870 0.0000 H 0 0 0
+ -5.4260 -2.7967 0.0000 H 0 0 0
+ -4.0163 -2.4934 0.0000 H 0 0 0
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+ -3.4820 0.5314 0.0000 H 0 0 0
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+ 23 42 1 0
+ 23 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+15980-15-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 1.0565 -1.1562 0.3308 C 0 0 0
+ -0.3058 -1.3825 -0.3327 C 0 0 0
+ 1.6798 -0.0003 -0.2186 O 0 0 0
+ -1.4012 0.0003 0.1105 S 0 0 0
+ 1.0570 1.1558 0.3308 C 0 0 0
+ -0.3053 1.3826 -0.3327 C 0 0 0
+ 0.9995 -2.1904 0.0000 H 0 0 0
+ 2.0534 -1.4373 0.0000 H 0 0 0
+ -1.2140 -1.8804 0.0000 H 0 0 0
+ 0.0328 -2.3613 0.0000 H 0 0 0
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+ 0.0337 2.3613 0.0000 H 0 0 0
+ -1.2133 1.8809 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 2 4 1 0
+ 3 5 1 0
+ 4 6 1 0
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+ 1 7 1 0
+ 1 8 1 0
+ 2 9 1 0
+ 2 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+101-59-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 0.4296 -1.2383 -0.0022 C 0 0 0
+ -1.1119 -2.0916 -0.0131 S 0 0 0
+ 0.9973 -0.8406 1.2027 C 0 0 0
+ 1.0836 -0.9663 -1.1977 C 0 0 0
+ -2.2200 -0.7216 -0.0150 C 0 0 0
+ 2.2052 -0.1722 1.2073 C 0 0 0
+ 2.2916 -0.2973 -1.1853 C 0 0 0
+ -3.5815 -0.9292 0.1657 C 0 0 0
+ -1.7313 0.5670 -0.1914 C 0 0 0
+ 2.8506 0.1019 0.0149 C 0 0 0
+ -4.4496 0.1446 0.1646 C 0 0 0
+ -2.5995 1.6402 -0.1924 C 0 0 0
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+ -3.9616 1.4319 -0.0170 C 0 0 0
+ 4.7152 1.0610 -1.0250 O 0 0 0
+ 4.6418 1.1667 1.0807 O 0 5 0
+ -4.8418 2.5202 -0.0185 N 0 0 0
+ 0.4498 0.0360 0.0000 H 0 0 0
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+ 2.8432 -1.1713 0.0000 H 0 0 0
+ -3.9551 -1.8929 0.0000 H 0 0 0
+ -0.7108 0.7305 0.0000 H 0 0 0
+ -5.4701 -0.0188 0.0000 H 0 0 0
+ -2.2263 2.6040 0.0000 H 0 0 0
+ -4.4708 3.4849 0.0000 H 0 0 0
+ -5.8627 2.3591 0.0000 H 0 0 0
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+ 8 22 1 0
+ 9 23 1 0
+ 11 24 1 0
+ 12 25 1 0
+ 17 26 1 0
+ 17 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106636-48-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -0.6649 0.3837 0.0469 C 0 0 0
+ -1.4654 -0.6979 -0.0766 C 0 0 0
+ 0.8184 0.3765 0.0446 C 0 0 0
+ -1.4567 1.4768 0.1674 N 0 0 0
+ -2.7857 -0.2518 -0.0239 N 0 0 0
+ -1.0208 -2.1037 -0.2390 N 0 3 0
+ 1.5219 1.3824 -0.6162 C 0 0 0
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+ -2.7069 1.0966 0.1214 C 0 0 0
+ -4.1070 -0.8726 -0.0939 C 0 0 0
+ -0.8397 -2.5602 -1.3536 O 0 0 0
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+ -4.3759 1.7059 0.1852 S 0 0 0
+ -5.2756 0.1188 0.0212 C 0 0 0
+ 3.5870 0.3636 0.0410 C 0 0 0
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+ 5.6733 -0.5290 0.6155 O 0 0 0
+ 5.6800 1.2367 -0.5390 O 0 5 0
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+ 7 21 1 0
+ 8 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 16 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+113058-39-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 41 1 V2000
+ -0.5028 0.6814 -0.0041 C 0 0 0
+ -0.5556 -0.7343 -0.0032 C 0 0 0
+ 0.8036 1.3672 -0.0030 C 0 0 0
+ -1.6713 1.4244 -0.0003 C 0 0 0
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+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+ 23 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+614-47-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 2.4079 0.2088 -0.0012 C 0 0 0
+ 1.1502 0.9871 -0.0005 C 0 0 0
+ 3.6393 0.8663 -0.0017 C 0 0 0
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+ -2.5823 0.3095 0.0013 C 0 0 0
+ -3.7740 1.0420 0.0020 C 0 0 0
+ -2.6293 -1.0889 -0.0046 C 0 0 0
+ -4.9846 0.3818 0.0020 C 0 0 0
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+ -1.7492 -1.6392 0.0000 H 0 0 0
+ -5.8698 0.9239 0.0000 H 0 0 0
+ -3.8841 -2.7712 0.0000 H 0 0 0
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+ 10 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+636-21-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ -2.7645 0.8546 -0.2014 C 0 0 0
+ -3.5952 -0.1149 0.3466 C 0 0 0
+ -1.5624 0.4883 -0.7737 C 0 0 0
+ -3.1778 2.3036 -0.1769 C 0 0 0
+ -3.2131 -1.4498 0.3167 C 0 0 0
+ -4.8120 0.2521 0.9258 N 0 0 0
+ -1.1850 -0.8419 -0.8018 C 0 0 0
+ -2.0093 -1.8093 -0.2573 C 0 0 0
+ 7.8330 0.0933 0.1585 Cl 0 0 0
+ -0.8804 1.1573 0.0000 H 0 0 0
+ -2.2591 2.5657 0.0000 H 0 0 0
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+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+962-32-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 35 1 V2000
+ -0.8898 -2.2502 -0.3085 C 0 0 0
+ -2.3598 -1.8074 -0.2928 C 0 0 0
+ 0.1748 -1.1836 -0.1899 C 0 0 0
+ -1.6814 -2.2589 0.8811 O 0 0 0
+ -2.6568 -0.3328 -0.1616 C 0 0 0
+ -0.1944 0.1650 -0.0712 C 0 0 0
+ 1.4823 -1.5550 -0.2009 C 0 0 0
+ -1.6179 0.5848 -0.0581 C 0 0 0
+ -3.9688 0.0971 -0.1456 C 0 0 0
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+ -1.9168 1.9452 0.0621 C 0 0 0
+ -4.2566 1.4444 -0.0260 C 0 0 0
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+ 3.8510 -0.9437 -0.1021 C 0 0 0
+ -3.2295 2.3655 0.0780 C 0 0 0
+ 3.1501 1.7512 0.1378 C 0 0 0
+ 4.8050 0.0220 0.0045 C 0 0 0
+ 4.4553 1.3652 0.1255 C 0 0 0
+ -0.4857 -3.2095 0.0000 H 0 0 0
+ -3.2241 -2.3876 0.0000 H 0 0 0
+ 1.7339 -2.5651 0.0000 H 0 0 0
+ -4.7429 -0.5989 0.0000 H 0 0 0
+ 0.5113 2.1489 0.0000 H 0 0 0
+ -1.1471 2.6460 0.0000 H 0 0 0
+ -5.2465 1.7666 0.0000 H 0 0 0
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+ 13 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+71382-44-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ -0.8923 -2.2749 -0.2907 C 0 0 0
+ -2.3646 -1.8398 -0.2755 C 0 0 0
+ 0.1667 -1.2020 -0.1791 C 0 0 0
+ -1.6874 -2.2999 0.9442 N 0 0 0
+ -2.6693 -0.3662 -0.1518 C 0 0 0
+ -0.2095 0.1452 -0.0672 C 0 0 0
+ 1.4762 -1.5664 -0.1897 C 0 0 0
+ -1.6352 0.5575 -0.0545 C 0 0 0
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+ -1.9412 1.9169 0.0589 C 0 0 0
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+ -3.2562 2.3302 0.0742 C 0 0 0
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+ 4.4340 1.3711 0.1184 C 0 0 0
+ -0.4754 -3.2297 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 13 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+56258-32-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 46 1 V2000
+ -1.3186 0.2508 0.1014 C 0 0 0
+ -0.6064 -1.0430 0.3754 C 0 0 0
+ -0.5903 1.4194 -0.0873 C 0 0 0
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+ -3.3618 1.5208 -0.2190 C 0 0 0
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+ -2.8129 -2.1985 0.6348 C 0 0 0
+ -1.6762 -2.1375 -1.4964 O 0 0 0
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+ -2.6162 2.6731 -0.4229 C 0 0 0
+ -4.7234 -0.8550 0.2669 O 0 0 0
+ -4.7150 1.5679 -0.2895 O 0 0 0
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+ 0.2206 -2.0003 0.0000 H 0 0 0
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+ -3.0941 3.5894 0.0000 H 0 0 0
+ -5.7478 1.6038 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 2 5 1 0
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+ 17 37 1 0
+ 19 38 1 0
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+ 22 41 1 0
+ 26 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+645-12-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 1.1276 0.2159 -0.0029 C 0 0 0
+ 0.0152 -0.5479 -0.0029 O 0 0 0
+ 0.7403 1.5263 -0.0005 C 0 0 0
+ 2.5080 -0.2737 0.0002 C 0 0 0
+ -1.0662 0.2420 -0.0005 C 0 0 0
+ -0.6628 1.5321 0.0011 C 0 0 0
+ 3.5342 0.6018 -0.0002 O 0 0 0
+ 2.7290 -1.4697 0.0033 O 0 0 0
+ -2.4720 -0.2215 0.0004 N 0 3 0
+ -3.3806 0.5896 0.0026 O 0 0 0
+ -2.7201 -1.4139 -0.0012 O 0 5 0
+ 1.3477 2.3358 0.0000 H 0 0 0
+ -1.2605 2.3488 0.0000 H 0 0 0
+ 4.3041 1.2586 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
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+ 4 8 2 0
+ 5 9 1 0
+ 9 10 2 0
+ 9 11 1 0
+ 5 6 2 0
+ 3 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7195-43-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ 1.2034 -0.2128 -0.0627 C 0 0 0
+ 0.0001 0.4870 0.0001 C 0 0 0
+ 2.4841 0.5209 -0.1264 C 0 0 0
+ 1.1962 -1.6104 -0.0595 C 0 0 0
+ -1.2035 -0.2132 0.0604 C 0 0 0
+ 3.6465 -0.1572 -0.1870 O 0 0 0
+ 2.4890 1.7356 -0.1240 O 0 0 0
+ 0.0007 -2.2976 0.0057 C 0 0 0
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+ -1.1961 -1.6104 0.0575 C 0 0 0
+ 4.9053 0.5639 -0.2496 C 0 0 0
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+ -2.4891 1.7350 0.1288 O 0 0 0
+ 6.0627 -0.4349 -0.3107 C 0 0 0
+ -4.9054 0.5630 0.2502 C 0 0 0
+ 7.3890 0.3250 -0.3767 C 0 0 0
+ 6.9025 -0.2612 0.8323 O 0 0 0
+ -6.0628 -0.4360 0.3077 C 0 0 0
+ -7.3891 0.3236 0.3764 C 0 0 0
+ -6.9026 -0.2582 -0.8347 O 0 0 0
+ 0.0000 1.5312 0.0000 H 0 0 0
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+ 5.6722 1.2725 0.0000 H 0 0 0
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+ 15 29 1 0
+ 16 30 1 0
+ 16 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 19 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+72273-04-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 83 87 1 V2000
+ 6.6763 0.6386 -0.4834 C 0 0 2
+ 5.8515 -0.3843 0.3038 C 0 0 1
+ 8.1354 0.5429 -0.0421 C 0 0 1
+ 6.1435 2.0447 -0.2011 C 0 0 0
+ 4.3877 -0.2995 -0.1327 C 0 0 2
+ 6.3832 -1.7940 0.0453 C 0 0 0
+ 8.6584 -0.8623 -0.3430 C 0 0 2
+ 9.0004 1.5560 -0.7935 C 0 0 0
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+ 3.8534 1.1068 0.1462 C 0 0 1
+ 3.5621 -1.3232 0.6492 C 0 0 0
+ 4.2840 -0.5970 -1.6299 C 0 0 0
+ 7.8550 -1.8815 0.4617 C 0 0 0
+ 10.0797 -0.9451 -0.0491 N 0 0 0
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+ 37 82 1 0
+ 37 83 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13088-34-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ 1.0467 0.0399 0.0028 C 0 0 0
+ 2.1901 -1.2663 0.0018 Cl 0 0 0
+ 1.6062 1.6833 -0.0025 Cl 0 0 0
+ -0.2772 -0.2222 0.0020 C 0 0 0
+ -1.2728 0.7000 0.0025 O 0 0 0
+ -0.8711 -1.5078 -0.0058 C 0 0 0
+ -2.4576 0.0619 0.0014 C 0 0 0
+ -2.2171 -1.3276 -0.0038 C 0 0 0
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+ -0.3806 -2.4004 0.0000 H 0 0 0
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+ 5 4 1 0
+ 6 4 1 0
+ 7 5 1 0
+ 8 6 2 0
+ 9 7 2 0
+ 7 8 1 0
+ 6 10 1 0
+ 8 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+10353-98-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ 0.9594 0.0340 -0.0018 C 0 0 0
+ -0.4124 0.5393 -0.0009 C 0 0 0
+ 1.8652 1.1816 -0.0002 C 0 0 0
+ 1.3094 -1.2071 0.0011 C 0 0 0
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+ 7 17 1 0
+ 8 18 1 0
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+ 10 20 1 0
+ 11 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+77314-23-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.0859 -0.1779 0.0027 C 0 0 0
+ -1.3001 -0.4319 0.0018 C 0 0 0
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+ -3.9998 -0.8050 -0.0018 C 0 0 0
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+ 1.1802 -2.0562 0.0000 H 0 0 0
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+ 13 22 1 0
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+ 15 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+520-18-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -2.0454 0.4529 0.0095 C 0 0 0
+ -1.4706 -0.8295 -0.0269 C 0 0 0
+ -1.1532 1.6226 0.0449 C 0 0 0
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+ 19 30 1 0
+ 21 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+28164-57-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 45 1 V2000
+ 0.5286 -0.0417 0.4131 C 0 0 0
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+ 26 41 1 0
+ 27 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3296-90-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 0.0000 0.0000 0.1671 C 0 0 0
+ 0.0000 -1.2492 -0.7162 C 0 0 0
+ 0.0000 1.2492 -0.7162 C 0 0 0
+ -1.2493 0.0000 1.0505 C 0 0 0
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+ 0.0000 -2.4160 0.1089 O 0 0 0
+ 0.0000 2.4160 0.1089 O 0 0 0
+ -2.8544 0.0000 -0.0847 Br 0 0 0
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+ -0.8114 -0.7807 0.0000 H 0 0 0
+ -0.8114 -1.7176 0.0000 H 0 0 0
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+ 4 14 1 0
+ 4 15 1 0
+ 5 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+116208-67-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ -1.5825 0.1905 0.0051 C 0 0 0
+ -0.8707 -1.0136 0.0075 C 0 0 0
+ -0.7342 1.3030 0.0050 C 0 0 0
+ -2.9778 0.2732 -0.0024 C 0 0 0
+ 0.5609 -0.6503 0.0070 C 0 0 0
+ -1.6142 -2.1821 0.0087 C 0 0 0
+ 0.6448 0.7741 0.0056 C 0 0 0
+ -1.3359 2.5498 0.0032 C 0 0 0
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+ -2.7263 2.6484 0.0002 C 0 0 0
+ -5.0490 -0.9315 -0.0143 F 0 0 0
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+ 13 27 1 0
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+ 18 29 1 0
+ 19 30 1 0
+ 20 31 1 0
+ 21 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4823-47-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 2.7285 -0.0530 -0.0010 C 0 0 0
+ 1.5621 0.6227 0.0006 O 0 0 0
+ 4.0022 0.6799 0.0003 C 0 0 0
+ 2.7267 -1.2683 0.0014 O 0 0 0
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+ 5.1538 0.0128 -0.0013 C 0 0 0
+ -0.8579 0.8945 0.0016 C 0 0 0
+ -2.5619 -0.0861 -0.0002 Br 0 0 0
+ 4.0038 1.7689 0.0000 H 0 0 0
+ -0.4942 -0.8428 0.0000 H 0 0 0
+ 0.9499 -0.9779 0.0000 H 0 0 0
+ 5.1522 -1.0762 0.0000 H 0 0 0
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+ -1.5043 1.7709 0.0000 H 0 0 0
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+ 3 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+102791-33-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 30 1 V2000
+ -0.0583 -0.2687 -0.0700 C 0 0 0
+ -1.2587 0.5581 -0.0588 C 0 0 0
+ 1.2014 0.3643 -0.0254 C 0 0 0
+ -0.1791 -1.6647 -0.1403 C 0 0 0
+ -2.5180 -0.0788 -0.0120 C 0 0 0
+ -1.1456 1.9591 -0.0878 C 0 0 0
+ 2.3453 -0.4408 0.0246 C 0 0 0
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+ -1.4075 -2.2222 -0.2915 O 0 0 0
+ 0.9714 -2.4273 -0.0787 C 0 0 0
+ -2.5201 -1.5488 0.0993 C 0 0 0
+ -3.6622 0.6997 -0.0562 C 0 0 0
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+ -2.3240 2.7156 -0.1255 C 0 0 0
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+ 3.6885 0.1774 0.0942 N 0 3 0
+ -3.4906 -2.1416 0.5294 O 0 0 0
+ -3.5498 2.0832 -0.1167 C 0 0 0
+ 4.5864 -0.2349 -0.6181 O 0 0 0
+ 3.8959 1.0985 0.8638 O 0 5 0
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+ 8 21 1 0
+ 10 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 18 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+506-87-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 11 1 V2000
+ -4.4880 0.0459 0.0157 C 0 0 0
+ -5.2668 -0.9407 0.4953 O 0 0 0
+ -3.3845 -0.2527 -0.6936 O 0 0 0
+ -4.7838 1.2060 0.2188 O 0 0 0
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+ -2.5178 -0.4872 0.0000 H 0 0 0
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+ 2 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+89-25-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ 0.5236 -0.0094 -0.0010 N 0 0 0
+ -0.8690 0.1315 0.0202 C 0 0 0
+ 1.4232 1.0338 0.1961 N 0 0 0
+ 1.1696 -1.1758 -0.2094 C 0 0 0
+ -1.4648 1.2430 -0.5612 C 0 0 0
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+ -2.8392 1.3788 -0.5390 C 0 0 0
+ -3.0316 -0.7013 0.6364 C 0 0 0
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+ -3.6216 0.4096 0.0611 C 0 0 0
+ -0.9004 2.0885 0.0000 H 0 0 0
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+ 10 18 1 0
+ 11 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+19727-83-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -1.2427 0.5674 0.0029 C 0 0 0
+ -1.6282 -0.7639 0.0016 C 0 0 0
+ 0.1190 0.8786 0.0023 C 0 0 0
+ -2.3455 1.4229 -0.0008 N 0 0 0
+ -0.6794 -1.7683 -0.0001 C 0 0 0
+ -3.1391 -0.8269 0.0019 C 0 0 0
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+ -2.2939 2.4611 0.0000 H 0 0 0
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+ -4.1556 -1.0444 0.0000 H 0 0 0
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+ 6 16 1 0
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+ 8 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92279-99-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 48 1 V2000
+ 2.0543 0.7070 -0.5688 C 0 0 0
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+ 23 45 1 0
+ 23 46 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98-16-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.0996 0.1984 0.0035 C 0 0 0
+ 0.8434 -0.8108 0.0026 C 0 0 0
+ 0.3016 1.5216 0.0021 C 0 0 0
+ -1.5674 -0.1430 -0.0002 C 0 0 0
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+ -1.8744 -0.8941 1.1395 F 0 0 0
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+ 10 15 1 0
+ 11 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+34433-31-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 40 1 V2000
+ -6.2777 0.6658 -0.4849 N 0 3 0
+ -7.3567 1.4875 -0.4202 C 0 0 0
+ -5.1200 0.9261 0.3743 C 0 0 0
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+ 22 40 1 0
+ 23 41 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+107-11-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.6985 0.0612 -0.4585 C 0 0 0
+ -0.5369 -0.6142 0.0788 C 0 0 0
+ 1.7696 0.1585 0.2894 C 0 0 0
+ -1.6554 0.3382 0.0774 N 0 0 0
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+ -1.3140 -1.3291 0.0000 H 0 0 0
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+ 2 6 1 0
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+ 3 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5709-67-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -1.0148 0.7188 -0.0024 C 0 0 0
+ -0.9870 -0.6860 -0.0009 C 0 0 0
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+ -2.2587 2.4190 0.0000 H 0 0 0
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+ 8 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1169-60-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ 0.3941 1.0256 0.0568 C 0 0 0
+ -0.5882 0.0138 0.0753 C 0 0 0
+ 1.8060 0.6354 0.0018 C 0 0 0
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+ -2.3076 1.7256 0.1623 C 0 0 0
+ -2.9973 -0.6581 0.1521 C 0 0 0
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+ -1.2464 -2.3917 0.0595 N 0 3 0
+ 3.4811 -1.1250 -0.0869 C 0 0 0
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+ -1.4396 4.0762 0.1507 O 0 0 0
+ -0.1624 4.5656 -0.2981 C 0 0 0
+ -3.9269 -0.7010 -0.8235 O 0 0 0
+ -3.0205 -1.4770 1.0502 O 0 0 0
+ -1.3795 -3.0992 1.0419 O 0 0 0
+ -1.9719 -2.5479 -0.9064 O 0 5 0
+ 4.4633 -0.1566 -0.1038 C 0 0 0
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+ 26 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17526-17-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ 0.2074 0.2822 0.2399 C 0 0 0
+ 0.5066 -1.0852 0.0800 C 0 0 0
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+ -5.5241 0.8118 -0.2454 C 0 0 0
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+ 17 29 1 0
+ 18 30 1 0
+ 20 31 1 0
+ 21 32 1 0
+ 21 33 1 0
+ 22 34 1 0
+ 22 35 1 0
+ 22 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13177-26-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ -0.6109 0.3712 0.0018 C 0 0 0
+ -0.1515 -0.8375 0.0010 C 0 0 0
+ 0.4769 1.3484 0.0013 C 0 0 0
+ -2.0164 0.7585 -0.0026 C 0 0 0
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+ -2.4400 -1.6031 0.0023 C 0 0 0
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+ -1.2670 3.0385 0.0020 C 0 0 0
+ 3.6244 -1.4935 -0.0022 C 0 0 0
+ -3.3572 -2.6005 0.0028 N 0 0 0
+ 4.0363 -0.0793 -0.0001 C 0 0 0
+ -0.8433 -2.9665 0.0000 H 0 0 0
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+ -3.9811 0.0314 0.0000 H 0 0 0
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+ 11 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5598-13-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -2.2458 0.1844 -0.0095 P 0 0 0
+ -1.3965 -1.1827 -0.0520 O 0 0 0
+ -2.0196 0.9995 -1.3794 O 0 0 0
+ -3.8096 -0.1603 0.1579 O 0 0 0
+ -1.6808 1.2223 1.4314 S 0 0 0
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+ -4.4789 1.0746 0.4207 C 0 0 0
+ 0.8892 -1.8166 0.0606 C 0 0 0
+ 0.2506 0.4461 -0.1006 N 0 0 0
+ 2.2238 -1.4453 0.0817 C 0 0 0
+ 0.4411 -3.4916 0.1468 Cl 0 0 0
+ 1.5132 0.8321 -0.0829 C 0 0 0
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+ -3.2606 0.3384 0.0000 H 0 0 0
+ -2.5100 -0.9254 0.0000 H 0 0 0
+ -1.2462 -0.1748 0.0000 H 0 0 0
+ -3.5651 1.5699 0.0000 H 0 0 0
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+ -5.3927 0.5793 0.0000 H 0 0 0
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+ 7 17 1 0
+ 7 18 1 0
+ 7 19 1 0
+ 8 20 1 0
+ 8 21 1 0
+ 8 22 1 0
+ 11 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+17070-45-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 48 1 V2000
+ 1.1879 -0.3078 0.7250 C 0 0 0
+ 1.6680 -1.5444 0.2468 C 0 0 0
+ 1.9581 0.8390 0.4618 C 0 0 0
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+ -7.8290 0.0481 0.0000 H 0 0 0
+ -6.8244 -0.1072 0.0000 H 0 0 0
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+ 22 42 1 0
+ 23 43 1 0
+ 23 44 1 0
+ 24 45 1 0
+ 24 46 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1222-05-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 47 1 V2000
+ -0.7930 0.7836 -0.0161 C 0 0 0
+ -0.6604 -0.5865 -0.1413 C 0 0 0
+ 0.3375 1.5805 0.0453 C 0 0 0
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+ -3.5793 0.7803 0.0000 H 0 0 0
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+ 2 6 1 0
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+ 19 43 1 0
+ 19 44 1 0
+ 19 45 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+88-45-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 1.6132 -0.2988 -0.0006 S 0 0 0
+ -0.1123 0.0578 0.0013 C 0 0 0
+ 1.7649 -1.8131 0.0184 O 0 0 0
+ 2.0928 0.1213 -1.2705 O 0 0 0
+ 2.1024 0.1540 1.2543 O 0 0 0
+ -0.5488 1.3758 -0.0011 C 0 0 0
+ -1.0307 -0.9738 -0.0006 C 0 0 0
+ -1.9088 1.6569 0.0005 C 0 0 0
+ 0.3821 2.4215 -0.0045 N 0 0 0
+ -2.3904 -0.6927 0.0010 C 0 0 0
+ -2.8269 0.6257 0.0044 C 0 0 0
+ -3.3213 -1.7384 -0.0013 N 0 0 0
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+ -3.8468 0.8365 0.0000 H 0 0 0
+ -4.3412 -1.5276 0.0000 H 0 0 0
+ -2.9939 -2.7270 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 3 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 9 17 1 0
+ 11 18 1 0
+ 12 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+51-18-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 30 1 V2000
+ -1.4203 0.6074 -0.1405 C 0 0 0
+ -2.7303 1.0357 -0.2121 N 0 0 0
+ -0.4468 1.4821 0.0940 N 0 0 0
+ -1.1324 -0.6803 -0.3005 N 0 0 0
+ -3.5495 -0.1542 -0.4784 C 0 0 0
+ -3.4338 0.4349 0.9289 C 0 0 0
+ 0.8149 1.0695 0.1629 C 0 0 0
+ 0.1296 -1.0930 -0.2315 C 0 0 0
+ 1.8254 1.9775 0.4063 N 0 0 0
+ 1.1034 -0.2176 -0.0031 N 0 0 0
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+ 3.0819 1.2165 0.4217 C 0 0 0
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+ 0.9486 -2.9091 0.8905 C 0 0 0
+ -4.5205 -0.3443 0.0000 H 0 0 0
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+ 13 22 1 0
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+ 15 26 1 0
+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+66552-77-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ -0.6583 0.7334 -0.0036 C 0 0 0
+ -0.6584 -0.7333 -0.0021 C 0 0 0
+ 0.5458 1.4346 -0.0031 C 0 0 0
+ -1.8965 1.4115 0.0003 C 0 0 0
+ 0.5458 -1.4345 -0.0001 C 0 0 0
+ -1.8965 -1.4115 -0.0022 C 0 0 0
+ 1.7503 0.7333 -0.0012 C 0 0 0
+ 0.5458 2.9416 -0.0052 C 0 0 0
+ -3.0510 0.6977 0.0054 C 0 0 0
+ 1.7503 -0.7332 0.0003 C 0 0 0
+ 0.5458 -2.9415 0.0019 C 0 0 0
+ -3.0510 -0.6977 -0.0036 C 0 0 0
+ 2.9884 1.4114 0.0004 C 0 0 0
+ -4.3673 1.4314 0.0095 C 0 0 0
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+ -4.3673 -1.4315 -0.0037 C 0 0 0
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+ -1.9242 2.4637 0.0000 H 0 0 0
+ -1.9242 -2.4637 0.0000 H 0 0 0
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+ -0.5068 2.9416 0.0000 H 0 0 0
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+ -3.8548 2.3508 0.0000 H 0 0 0
+ -5.2867 1.9439 0.0000 H 0 0 0
+ -4.8798 0.5120 0.0000 H 0 0 0
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+ -4.8798 -0.5121 0.0000 H 0 0 0
+ -5.2867 -1.9440 0.0000 H 0 0 0
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+ 17 35 1 0
+ 18 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+90-00-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.4188 -0.4013 0.2668 C 0 0 0
+ 0.0642 0.8827 0.0614 C 0 0 0
+ 0.4445 -1.4789 0.2182 C 0 0 0
+ -1.8829 -0.6201 0.5489 C 0 0 0
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+ -0.7831 1.9442 0.1082 O 0 0 0
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+ -2.6390 -0.7766 -0.7720 C 0 0 0
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+ -1.4230 2.7458 0.0000 H 0 0 0
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+ -2.8469 0.2278 0.0000 H 0 0 0
+ -3.6434 -0.9845 0.0000 H 0 0 0
+ -2.4311 -1.7810 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 4 12 1 0
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+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+123-68-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ 0.5667 -0.5438 0.0000 C 0 0 0
+ -0.6456 0.3515 0.0000 C 0 0 0
+ 1.8338 0.3136 0.0000 C 0 0 0
+ -1.8760 -0.1849 0.0000 O 0 0 0
+ -0.5099 1.5521 0.0000 O 0 0 0
+ 3.0646 -0.5953 0.0000 C 0 0 0
+ -3.0440 0.6777 0.0000 C 0 0 0
+ 4.3318 0.2621 0.0000 C 0 0 0
+ -4.2922 -0.1668 0.0000 C 0 0 0
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+ -5.1350 -2.1069 0.0000 H 0 0 0
+ -3.1823 -1.9675 0.0000 H 0 0 0
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+ 9 22 1 0
+ 10 23 1 0
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+ 10 25 1 0
+ 11 26 1 0
+ 11 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+24400-01-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 49 1 V2000
+ 1.2824 0.7564 -0.1141 C 0 0 0
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+ 25 46 1 0
+ 25 47 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5679-89-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -1.8974 -1.2267 0.1318 C 0 0 0
+ -2.3885 0.0445 -0.1427 C 0 0 0
+ -0.5236 -1.4646 0.1121 N 0 0 0
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+ -0.1034 0.5527 0.7997 O 0 5 0
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+ 18 32 1 0
+ 21 33 1 0
+ 21 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2517-98-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 45 1 V2000
+ 1.3108 -0.3097 0.0620 C 0 0 0
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+ -5.2330 1.8544 0.0000 H 0 0 0
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+ 23 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1875-48-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -1.2784 -2.2516 0.0020 O 0 0 0
+ -0.8664 -1.1092 0.0029 C 0 0 0
+ 0.5553 -0.7047 0.0013 C 0 0 0
+ -1.6276 0.0000 -0.0003 N 0 0 0
+ 0.5553 0.7048 0.0032 C 0 0 0
+ 1.7575 -1.3938 -0.0019 C 0 0 0
+ -2.9936 -0.0001 -0.0055 N 0 0 0
+ -0.8665 1.1092 0.0019 C 0 0 0
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+ -1.2785 2.2516 -0.0001 O 0 0 0
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+ -3.5131 -0.9001 0.0000 H 0 0 0
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+ 2 1 2 0
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+ 7 14 1 0
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+ 9 16 1 0
+ 10 17 1 0
+ 12 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3351-31-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ 0.1857 0.4279 0.0021 C 0 0 0
+ -0.7361 -0.6361 0.0010 C 0 0 0
+ 1.6158 0.1135 0.0014 C 0 0 0
+ -0.2682 1.7581 -0.0019 C 0 0 0
+ -2.1657 -0.3216 0.0011 C 0 0 0
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+ 18 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1122-62-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.1852 -0.0079 0.0033 C 0 0 0
+ 0.5070 -1.2196 0.0029 C 0 0 0
+ 0.4742 1.1459 0.0009 N 0 0 0
+ -1.6607 -0.0077 0.0001 C 0 0 0
+ 1.8925 -1.2028 0.0001 C 0 0 0
+ 1.7880 1.1889 -0.0018 C 0 0 0
+ -2.4141 1.2975 0.0004 C 0 0 0
+ -2.2669 -1.0574 -0.0029 O 0 0 0
+ 2.5392 0.0235 -0.0022 C 0 0 0
+ -0.0095 -2.1220 0.0000 H 0 0 0
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+ -1.5136 1.8173 0.0000 H 0 0 0
+ -2.9339 2.1980 0.0000 H 0 0 0
+ -3.3146 0.7777 0.0000 H 0 0 0
+ 3.5780 0.0689 0.0000 H 0 0 0
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+ 6 9 2 0
+ 2 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+117760-92-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
+ -0.3978 0.9327 0.1052 C 0 0 0
+ -1.1053 -0.2904 0.0398 C 0 0 0
+ 0.9988 0.9097 0.1624 C 0 0 0
+ -1.1077 2.1569 0.1178 C 0 0 0
+ -2.5694 -0.2529 -0.0177 C 0 0 0
+ -0.4098 -1.5028 0.0314 C 0 0 0
+ 1.6672 -0.3074 0.1535 C 0 0 0
+ 1.7880 2.1895 0.2342 C 0 0 2
+ -2.4545 2.1899 0.0697 C 0 0 0
+ -3.2187 1.0021 -0.0068 C 0 0 0
+ -3.3268 -1.4245 -0.0821 C 0 0 0
+ 0.9520 -1.5105 0.0872 C 0 0 0
+ 3.1447 -0.3143 0.2142 C 0 0 0
+ 3.1006 2.0331 -0.5314 C 0 0 1
+ 2.0678 2.5007 1.6005 O 0 0 0
+ -4.6190 1.0470 -0.0614 C 0 0 0
+ -4.6893 -1.3471 -0.1339 C 0 0 0
+ 1.6805 -2.7990 0.0777 N 0 3 0
+ 3.8172 0.7829 -0.1025 C 0 0 0
+ 2.8299 1.9698 -1.9331 O 0 0 0
+ -5.3317 -0.1144 -0.1239 C 0 0 0
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+ -0.5740 3.0576 0.0000 H 0 0 0
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+ -5.1156 1.9687 0.0000 H 0 0 0
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+ 15 31 1 0
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+ 17 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+ 21 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6795-16-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 42 1 V2000
+ -0.1858 -0.3144 -0.1035 C 0 0 0
+ -1.5565 -0.3195 0.1358 C 0 0 0
+ 0.4720 0.9260 -0.1370 C 0 0 0
+ 0.4307 -1.4820 -0.3170 O 0 0 0
+ -2.2685 0.8578 0.2990 C 0 0 0
+ -2.5359 -1.4665 0.2819 C 0 0 1
+ -0.2403 2.1212 0.0090 C 0 0 0
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+ -3.5903 0.6096 0.5048 O 0 0 0
+ -1.6025 2.0849 0.2312 C 0 0 0
+ -3.7698 -0.7555 0.9126 C 0 0 1
+ -3.0237 -1.8806 -1.1222 C 0 0 0
+ 0.4053 3.3120 -0.0679 O 0 0 0
+ 2.5706 -0.3892 -0.0837 C 0 0 0
+ 2.5705 1.9278 -0.6028 O 0 0 0
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+ -4.9012 -1.2948 0.1964 O 0 0 0
+ -4.4812 -1.3735 -1.1824 C 0 0 0
+ -0.5808 4.3293 0.1187 C 0 0 0
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+ 20 35 1 0
+ 22 36 1 0
+ 23 37 1 0
+ 24 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+85721-33-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 45 1 V2000
+ 0.4762 0.5251 -0.0861 C 0 0 0
+ 1.5478 1.3908 -0.1485 N 0 0 0
+ 0.6892 -0.8626 0.0034 C 0 0 0
+ -0.8258 1.0118 -0.1050 C 0 0 0
+ 1.2836 2.8289 -0.2405 C 0 0 0
+ 2.8201 0.9723 -0.1281 C 0 0 0
+ 2.0735 -1.3633 0.0286 C 0 0 0
+ -0.3962 -1.7402 0.0670 C 0 0 0
+ -1.8919 0.1297 -0.0417 C 0 0 0
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+ 3.1526 -0.3641 -0.0426 C 0 0 0
+ 2.3162 -2.5554 0.1055 O 0 0 0
+ -1.6699 -1.2477 0.0421 C 0 0 0
+ -3.1956 0.6193 -0.0603 N 0 0 0
+ 4.5609 -0.7833 -0.0224 C 0 0 0
+ -2.7199 -2.0955 0.1032 F 0 0 0
+ -3.8481 0.1284 1.1598 C 0 0 0
+ -3.8717 -0.0240 -1.1936 C 0 0 0
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+ -5.3245 0.5260 1.1489 C 0 0 0
+ -5.3482 0.3736 -1.2045 C 0 0 0
+ -6.0007 -0.1173 0.0156 N 0 0 0
+ -0.9973 2.0307 0.0000 H 0 0 0
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+ -0.2362 -2.7609 0.0000 H 0 0 0
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+ -6.1606 1.1330 0.0000 H 0 0 0
+ -4.8675 1.2881 0.0000 H 0 0 0
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+ 19 35 1 0
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+ 20 37 1 0
+ 22 38 1 0
+ 22 39 1 0
+ 23 40 1 0
+ 23 41 1 0
+ 24 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+34256-82-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 38 1 V2000
+ 0.8937 0.7023 -0.0334 C 0 0 0
+ -0.0165 -0.3229 0.2469 N 0 0 0
+ 0.9351 1.8346 0.7693 C 0 0 0
+ 1.7615 0.5870 -1.1117 C 0 0 0
+ -1.2461 -0.3017 -0.3045 C 0 0 0
+ 0.3673 -1.4192 1.1396 C 0 0 0
+ 1.8347 2.8449 0.4899 C 0 0 0
+ -0.0008 1.9613 1.9437 C 0 0 0
+ 2.6585 1.6005 -1.3856 C 0 0 0
+ 1.7239 -0.6427 -1.9820 C 0 0 0
+ -2.4675 -0.2849 0.5782 C 0 0 0
+ -1.3697 -0.2962 -1.5110 O 0 0 0
+ 0.8981 -2.4984 0.3677 O 0 0 0
+ 2.6933 2.7296 -0.5876 C 0 0 0
+ -1.2953 2.6410 1.4931 C 0 0 0
+ -3.9500 -0.2583 -0.4477 Cl 0 0 0
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+ -0.5320 -1.2863 0.0000 H 0 0 0
+ -0.1684 -2.1536 0.0000 H 0 0 0
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+ -2.9350 -1.0646 0.0000 H 0 0 0
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+ -0.8727 3.4459 0.0000 H 0 0 0
+ -2.1002 3.0636 0.0000 H 0 0 0
+ -1.7179 1.8361 0.0000 H 0 0 0
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+ 17 34 1 0
+ 17 35 1 0
+ 18 36 1 0
+ 18 37 1 0
+ 18 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2210-79-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.7423 0.1511 0.0676 C 0 0 0
+ -1.9103 0.8943 -0.0180 C 0 0 0
+ 0.4590 0.7796 0.1622 O 0 0 0
+ -0.8028 -1.2351 0.0624 C 0 0 0
+ -3.1303 0.2530 -0.1142 C 0 0 0
+ -1.8487 2.4000 -0.0068 C 0 0 0
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+ -2.0254 -1.8714 -0.0281 C 0 0 0
+ -3.1875 -1.1282 -0.1250 C 0 0 0
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+ 3.9058 -0.6929 0.4184 C 0 0 0
+ 3.6299 0.0237 -0.7867 O 0 0 0
+ 0.0716 -1.7922 0.0000 H 0 0 0
+ -4.0065 0.8073 0.0000 H 0 0 0
+ -0.8128 2.3576 0.0000 H 0 0 0
+ -1.8063 3.4359 0.0000 H 0 0 0
+ -2.8846 2.4424 0.0000 H 0 0 0
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+ -2.0716 -2.9072 0.0000 H 0 0 0
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+ 6 17 1 0
+ 7 18 1 0
+ 7 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 11 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+60-35-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ -0.0164 0.0133 -0.0015 C 0 0 0
+ -1.4679 0.4184 0.0004 C 0 0 0
+ 0.9465 0.9563 0.0004 N 0 0 0
+ 0.2853 -1.1614 0.0004 O 0 0 0
+ -1.1962 1.3920 0.0000 H 0 0 0
+ -2.4415 0.6901 0.0000 H 0 0 0
+ -1.7396 -0.5552 0.0000 H 0 0 0
+ 1.9201 0.6845 0.0000 H 0 0 0
+ 0.6951 1.9353 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+122-88-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.1907 -0.5082 0.0040 C 0 0 0
+ 0.7305 -1.5456 0.0029 C 0 0 0
+ 0.2490 0.8073 0.0030 C 0 0 0
+ -1.5223 -0.7806 0.0005 O 0 0 0
+ 2.0833 -1.2668 0.0008 C 0 0 0
+ 1.6030 1.0822 0.0009 C 0 0 0
+ -2.2012 0.4768 0.0027 C 0 0 0
+ 2.5200 0.0464 -0.0002 C 0 0 0
+ -3.6901 0.2439 -0.0011 C 0 0 0
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+ -4.5328 1.2886 0.0002 O 0 0 0
+ -4.1252 -0.8833 -0.0053 O 0 0 0
+ 0.4034 -2.5304 0.0000 H 0 0 0
+ -0.4386 1.5846 0.0000 H 0 0 0
+ 2.7726 -2.0425 0.0000 H 0 0 0
+ 1.9323 2.0663 0.0000 H 0 0 0
+ -1.2382 0.8634 0.0000 H 0 0 0
+ -2.4765 1.4774 0.0000 H 0 0 0
+ -5.1843 2.0963 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
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+ 6 8 2 0
+ 2 13 1 0
+ 3 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 7 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+611-06-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.7876 0.6343 0.0032 C 0 0 0
+ -0.2872 -0.6554 0.0014 C 0 0 0
+ 0.0782 1.7120 0.0034 C 0 0 0
+ -2.2504 0.8604 -0.0012 N 0 3 0
+ 1.0802 -0.8665 -0.0003 C 0 0 0
+ -1.3746 -2.0086 0.0018 Cl 0 0 0
+ 1.4441 1.5017 0.0017 C 0 0 0
+ -2.6911 1.9958 0.0004 O 0 0 0
+ -3.0133 -0.0890 -0.0064 O 0 5 0
+ 1.9459 0.2121 -0.0002 C 0 0 0
+ 3.6617 -0.0519 -0.0017 Cl 0 0 0
+ -0.2976 2.6791 0.0000 H 0 0 0
+ 1.4560 -1.8336 0.0000 H 0 0 0
+ 2.0935 2.3109 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 4 8 2 0
+ 4 9 1 0
+ 5 10 2 0
+ 10 11 1 0
+ 7 10 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+90-19-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 37 1 V2000
+ -1.5151 0.6270 0.1066 C 0 0 0
+ -2.0549 -0.6616 -0.0494 C 0 0 0
+ -0.1779 0.7895 0.1891 O 0 0 0
+ -2.3675 1.7183 0.1798 C 0 0 0
+ -1.1329 -1.8065 -0.1186 C 0 0 0
+ -3.4421 -0.8393 -0.1355 C 0 0 0
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+ -3.7388 1.5344 0.0993 C 0 0 0
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+ -4.2750 0.2615 -0.0658 C 0 0 0
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+ -5.9008 2.1093 0.0607 C 0 0 0
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+ 17 29 1 0
+ 18 30 1 0
+ 18 31 1 0
+ 18 32 1 0
+ 20 33 1 0
+ 22 34 1 0
+ 23 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+95-76-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.0468 0.5994 0.0028 C 0 0 0
+ -0.3875 -0.7428 0.0004 C 0 0 0
+ 1.2834 0.9756 0.0026 C 0 0 0
+ -1.2908 1.8102 -0.0013 Cl 0 0 0
+ 0.6019 -1.7102 -0.0017 C 0 0 0
+ -2.0588 -1.2126 0.0005 Cl 0 0 0
+ 2.2775 0.0061 0.0001 C 0 0 0
+ 1.9322 -1.3395 -0.0018 C 0 0 0
+ 3.6230 0.3834 -0.0001 N 0 0 0
+ 1.5397 1.9850 0.0000 H 0 0 0
+ 0.3430 -2.7190 0.0000 H 0 0 0
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+ 4.3679 -0.3444 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 2 5 1 0
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+ 5 8 2 0
+ 7 9 1 0
+ 7 8 1 0
+ 3 10 1 0
+ 5 11 1 0
+ 8 12 1 0
+ 9 13 1 0
+ 9 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+626-60-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ -0.3784 -0.0261 0.0030 C 0 0 0
+ 0.2915 -1.2410 0.0015 C 0 0 0
+ 0.3546 1.1473 0.0020 C 0 0 0
+ -2.1137 0.0212 -0.0011 Cl 0 0 0
+ 1.6780 -1.2298 -0.0009 C 0 0 0
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+ -0.2325 -2.1366 0.0000 H 0 0 0
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+ 1 2 2 0
+ 1 3 1 0
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+ 2 5 1 0
+ 3 6 2 0
+ 5 7 2 0
+ 6 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 5 10 1 0
+ 7 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+129-20-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 46 1 V2000
+ 0.0485 0.6845 -0.2977 N 0 0 0
+ -0.4473 -0.6155 -0.3407 N 0 0 0
+ 1.3917 1.0069 -0.0631 C 0 0 0
+ -0.9204 1.5939 -0.5149 C 0 0 0
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+ -2.1997 0.8108 -0.7252 C 0 0 0
+ -0.7940 2.8000 -0.5371 O 0 0 0
+ 0.1916 -2.5196 1.0007 C 0 0 0
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+ -2.4790 -1.6157 -0.6782 O 0 0 0
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+ 3.2640 1.1403 1.4294 C 0 0 0
+ -3.1959 1.1540 0.3842 C 0 0 0
+ 0.9642 -3.6502 1.1822 C 0 0 0
+ 2.0195 -3.2761 -0.9370 C 0 0 0
+ 4.0457 1.6448 0.4006 C 0 0 0
+ -4.5917 0.6726 -0.0169 C 0 0 0
+ 1.8788 -4.0267 0.2161 C 0 0 0
+ 5.3491 1.9580 0.6284 O 0 0 0
+ -5.5879 1.0158 1.0925 C 0 0 0
+ -6.9837 0.5344 0.6915 C 0 0 0
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+ 1.8957 -0.1720 0.0000 H 0 0 0
+ -2.3077 1.7999 0.0000 H 0 0 0
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+ -2.6065 1.9555 0.0000 H 0 0 0
+ -3.7856 1.9553 0.0000 H 0 0 0
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+ -5.1811 -0.1289 0.0000 H 0 0 0
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+ -4.9985 1.8173 0.0000 H 0 0 0
+ -6.1776 1.8171 0.0000 H 0 0 0
+ -7.3081 1.4750 0.0000 H 0 0 0
+ -7.9243 0.2100 0.0000 H 0 0 0
+ -6.6593 -0.4062 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 5 1 0
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+ 3 8 2 0
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+ 20 37 1 0
+ 21 38 1 0
+ 22 39 1 0
+ 23 40 1 0
+ 23 41 1 0
+ 24 42 1 0
+ 24 43 1 0
+ 24 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+461-72-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ 1.1523 -0.1070 -0.0017 C 0 0 0
+ 0.0450 -0.8751 -0.0014 N 0 0 0
+ 0.6572 1.3257 -0.0005 C 0 0 0
+ 2.3047 -0.4835 0.0016 O 0 0 0
+ -1.0693 -0.1345 -0.0001 C 0 0 0
+ -0.8092 1.1853 0.0005 N 0 0 0
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+ 0.0550 -1.8839 0.0000 H 0 0 0
+ 1.6338 1.5789 0.0000 H 0 0 0
+ 0.4820 2.3193 0.0000 H 0 0 0
+ -1.4864 1.9332 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 3 6 1 0
+ 5 7 2 0
+ 5 6 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 6 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+53693-66-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 60 62 1 V2000
+ -1.3876 -0.0016 -0.0019 C 0 0 0
+ -2.8702 -0.0015 -0.0019 C 0 0 0
+ -0.6902 -0.0118 -1.2096 C 0 0 0
+ -0.6901 0.0144 1.2062 C 0 0 0
+ -3.5685 -0.7649 0.9328 C 0 0 0
+ -3.5685 0.7667 -0.9333 C 0 0 0
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+ -4.9471 -0.7629 0.9311 C 0 0 0
+ -4.9467 0.7656 -0.9311 C 0 0 0
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+ -7.0367 -0.0002 -0.0012 N 0 0 0
+ 3.5653 0.7795 0.9202 C 0 0 0
+ 3.5657 -0.7837 -0.9195 C 0 0 0
+ -7.7696 -0.7672 -1.0115 C 0 0 0
+ -7.7687 0.7673 1.0094 C 0 0 0
+ 4.9435 0.7780 0.9187 C 0 0 0
+ 4.9443 -0.7820 -0.9172 C 0 0 0
+ -7.7868 -2.2452 -0.6163 C 0 0 0
+ -7.7615 2.2492 0.6285 C 0 0 0
+ 5.6380 0.0000 -0.0009 C 0 0 0
+ 7.0337 0.0001 -0.0006 N 0 0 0
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+ 7.7659 -0.7512 1.0220 C 0 0 0
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+ 7.7856 -2.2348 0.6485 C 0 0 0
+ -0.6959 -0.8073 0.0000 H 0 0 0
+ -0.6993 0.8099 0.0000 H 0 0 0
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+ -8.1751 -0.0828 0.0000 H 0 0 0
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+ 28 59 1 0
+ 28 60 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+581-28-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -0.8791 0.5972 -0.0048 C 0 0 0
+ -0.7264 -0.8614 -0.0024 C 0 0 0
+ 0.2575 1.4108 -0.0045 C 0 0 0
+ -2.1737 1.1511 -0.0015 C 0 0 0
+ 0.4803 -1.4172 0.0001 N 0 0 0
+ -1.8905 -1.6605 -0.0022 C 0 0 0
+ 1.5065 0.7857 -0.0019 C 0 0 0
+ -3.2583 0.3224 0.0039 C 0 0 0
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+ -3.1121 -1.0710 -0.0043 C 0 0 0
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+ -4.5406 0.8750 0.0076 N 0 0 0
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+ 3.8954 0.8887 0.0020 C 0 0 0
+ 3.9722 -0.5041 0.0041 C 0 0 0
+ 0.1752 2.4551 0.0000 H 0 0 0
+ -2.3033 2.1906 0.0000 H 0 0 0
+ -1.8110 -2.7050 0.0000 H 0 0 0
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+ 6 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+89-61-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.4116 0.4126 0.0031 C 0 0 0
+ -0.7704 -0.9233 0.0011 C 0 0 0
+ 0.9237 0.7696 0.0026 C 0 0 0
+ -1.4576 1.4599 -0.0004 N 0 3 0
+ 0.2075 -1.9024 -0.0015 C 0 0 0
+ -2.4475 -1.3717 0.0011 Cl 0 0 0
+ 1.9013 -0.2091 0.0001 C 0 0 0
+ -1.1417 2.6362 0.0014 O 0 0 0
+ -2.6343 1.1453 -0.0050 O 0 5 0
+ 1.5424 -1.5455 -0.0019 C 0 0 0
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+ 1.1928 1.7716 0.0000 H 0 0 0
+ -0.0616 -2.9044 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 4 8 2 0
+ 4 9 1 0
+ 5 10 2 0
+ 7 11 1 0
+ 7 10 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 10 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+16169-17-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 0.4425 -0.6160 -0.0572 C 0 0 0
+ -1.0173 -0.3553 -0.0401 C 0 0 0
+ 1.3481 0.4465 0.0485 C 0 0 0
+ 0.9191 -1.9192 -0.1726 C 0 0 0
+ -1.7896 -0.7715 1.0427 C 0 0 0
+ -1.6213 0.3121 -1.1046 C 0 0 0
+ 2.7119 0.1922 0.0315 C 0 0 0
+ 0.8812 1.7551 0.1699 N 0 0 0
+ 2.2789 -2.1570 -0.1880 C 0 0 0
+ -3.1477 -0.5257 1.0534 C 0 0 0
+ -2.9799 0.5523 -1.0831 C 0 0 0
+ 3.1723 -1.1049 -0.0893 C 0 0 0
+ 1.7997 2.8275 0.2766 O 0 0 0
+ -3.7425 0.1322 -0.0079 C 0 0 0
+ 0.2549 -2.7132 0.0000 H 0 0 0
+ -1.6271 -1.7939 0.0000 H 0 0 0
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+ -0.1367 1.9432 0.0000 H 0 0 0
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+ -4.7634 0.3034 0.0000 H 0 0 0
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+ 9 20 1 0
+ 10 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+94-96-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 27 1 V2000
+ 0.9718 0.0569 -0.2338 C 0 0 0
+ -0.3913 0.5905 0.2113 C 0 0 0
+ 2.0629 1.0558 0.1570 C 0 0 0
+ 1.2414 -1.2857 0.4484 C 0 0 0
+ -1.5006 -0.1947 -0.4914 C 0 0 0
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+ 2.1435 -2.0535 -0.3509 O 0 0 0
+ -2.8637 0.3389 -0.0462 C 0 0 0
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+ -2.0481 -1.0545 0.0000 H 0 0 0
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+ 2.9197 -2.7142 0.0000 H 0 0 0
+ -2.3162 1.1987 0.0000 H 0 0 0
+ -3.6019 1.0418 0.0000 H 0 0 0
+ -4.5619 0.3857 0.0000 H 0 0 0
+ -4.8050 -1.0352 0.0000 H 0 0 0
+ -3.3841 -1.2783 0.0000 H 0 0 0
+ 1 2 1 0
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+ 10 27 1 0
+ 10 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+63655-40-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ 0.7561 0.8596 0.0028 C 0 0 0
+ 0.4640 -0.5161 -0.0003 C 0 0 0
+ 2.1354 0.9594 0.0029 N 0 0 0
+ -0.2735 1.7920 -0.0001 C 0 0 0
+ -0.8647 -0.9367 -0.0008 C 0 0 0
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+ -1.8845 0.0116 0.0018 C 0 0 0
+ 3.9753 -0.6357 -0.0007 N 0 0 0
+ -3.2528 -0.4108 0.0013 C 0 0 0
+ -4.3382 -0.7458 0.0009 N 0 0 0
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+ -0.0534 2.8055 0.0000 H 0 0 0
+ -1.0923 -1.9486 0.0000 H 0 0 0
+ -2.3388 2.0793 0.0000 H 0 0 0
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+ 8 16 1 0
+ 10 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+101021-43-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 41 1 V2000
+ 0.3674 -0.9059 0.0021 C 0 0 0
+ -1.0749 -0.6591 0.0015 C 0 0 0
+ 1.5453 -0.0460 0.0012 C 0 0 0
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+ -3.3082 0.4037 0.0005 C 0 0 0
+ -1.3323 1.8235 0.0000 C 0 0 0
+ -3.0965 -1.9930 0.0030 C 0 0 0
+ 2.9336 -2.0520 0.0037 C 0 0 0
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+ -3.8763 -0.8849 0.0014 C 0 0 0
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+ 22 35 1 0
+ 22 36 1 0
+ 22 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+56980-94-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 44 1 V2000
+ -1.7600 0.1475 -0.0505 C 0 0 0
+ -3.0460 -0.4155 -0.0670 C 0 0 0
+ -1.6110 1.5242 0.0235 C 0 0 0
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+ -5.1211 2.6281 0.1234 N 0 0 0
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+ 1.7856 -1.5225 1.0008 O 0 0 0
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+ 5.3272 0.4056 -0.1030 C 0 0 0
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+ 5.2702 1.2222 1.1897 C 0 0 0
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+ -0.6510 1.9469 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 20 43 1 0
+ 20 44 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+931-97-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.5614 0.5173 0.0000 C 0 0 0
+ 0.3041 0.6936 1.2493 C 0 0 0
+ 0.3041 0.6937 -1.2492 C 0 0 0
+ -1.1542 -0.8301 0.0000 C 0 0 0
+ -1.6028 1.4958 0.0001 O 0 0 0
+ 1.4191 -0.3542 1.2492 C 0 0 0
+ 1.4191 -0.3541 -1.2492 C 0 0 0
+ -1.6117 -1.8699 -0.0001 N 0 0 0
+ 2.2846 -0.1777 0.0000 C 0 0 0
+ 1.0018 1.1826 0.0000 H 0 0 0
+ -0.0325 1.4763 0.0000 H 0 0 0
+ 1.0018 1.1827 0.0000 H 0 0 0
+ -0.0325 1.4764 0.0000 H 0 0 0
+ -2.2237 2.0792 0.0000 H 0 0 0
+ 0.7214 -0.8432 0.0000 H 0 0 0
+ 1.7558 -1.1368 0.0000 H 0 0 0
+ 0.7214 -0.8431 0.0000 H 0 0 0
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+ 2.8494 -0.8156 0.0000 H 0 0 0
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+ 3 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 7 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+59229-75-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.8944 0.0001 0.0037 C 0 0 0
+ -0.2050 -1.1974 0.0029 C 0 0 0
+ -0.2053 1.1973 0.0024 C 0 0 0
+ -2.3744 0.0000 -0.0003 N 0 3 0
+ 1.1845 -1.2010 0.0009 C 0 0 0
+ 1.1847 1.2008 0.0004 C 0 0 0
+ -2.9834 1.0549 0.0003 O 0 0 0
+ -2.9834 -1.0548 -0.0043 O 0 5 0
+ 1.8800 0.0001 -0.0004 C 0 0 0
+ 1.8805 -2.4119 0.0006 N 0 0 0
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+ 3.3870 0.0001 -0.0032 C 0 0 0
+ -0.7275 -2.0984 0.0000 H 0 0 0
+ -0.7278 2.0983 0.0000 H 0 0 0
+ 1.3580 -3.3129 0.0000 H 0 0 0
+ 2.9220 -2.4139 0.0000 H 0 0 0
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+ 12 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91575-29-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 40 1 V2000
+ 3.2970 0.1152 0.3503 C 0 0 0
+ 2.8457 -0.8950 -0.4911 C 0 0 0
+ 2.6810 1.3589 0.3289 C 0 0 0
+ 4.3666 -0.1230 1.2213 N 0 0 0
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+ 1.6218 1.5892 -0.5278 C 0 0 0
+ 5.4266 0.7094 1.2302 C 0 0 0
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+ 6.5162 0.5310 2.2558 C 0 0 0
+ 5.5036 1.6020 0.4126 O 0 0 0
+ 0.0195 0.8382 -2.2969 C 0 0 0
+ -1.2727 0.4913 -1.6034 C 0 0 0
+ -1.9463 1.4562 -0.8767 C 0 0 0
+ -1.7850 -0.7892 -1.6997 C 0 0 0
+ -3.1316 1.1412 -0.2401 C 0 0 0
+ -2.9696 -1.1109 -1.0657 C 0 0 0
+ -3.6462 -0.1469 -0.3310 C 0 0 0
+ -3.9767 2.3524 0.6724 Cl 0 0 0
+ -4.8463 -0.4698 0.3129 N 0 0 0
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+ 17 35 1 0
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+ 22 38 1 0
+ 22 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+134-81-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 1.8395 0.1944 -0.1719 C 0 0 0
+ 0.5477 0.5062 -0.8104 C 0 0 0
+ 2.8692 1.1411 -0.1697 C 0 0 0
+ 2.0398 -1.0477 0.4401 C 0 0 0
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+ -4.0744 -0.8421 0.4294 C 0 0 0
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+ 11 21 1 0
+ 12 22 1 0
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+ 15 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+930-22-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ -0.1880 0.0306 -0.5530 C 0 0 0
+ -1.2034 -0.8702 0.1530 C 0 0 0
+ -1.3585 0.5486 0.0822 O 0 0 0
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+ 4 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+224-53-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -1.1581 0.2652 -0.0024 C 0 0 0
+ -2.4250 -0.4790 -0.0019 C 0 0 0
+ -1.1985 1.6821 0.0014 C 0 0 0
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+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17831-71-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 42 1 V2000
+ 6.0746 -0.8208 -0.1898 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+304-28-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 39 1 V2000
+ 0.7429 -0.4953 -0.2285 C 0 0 0
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+ 20 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78-84-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.5297 0.0000 -0.3199 C 0 0 0
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+ 1 6 1 0
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+ 3 8 1 0
+ 3 9 1 0
+ 3 10 1 0
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+ 4 12 1 0
+ 4 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+132742-03-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ 0.5872 -0.6411 0.0344 C 0 0 0
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+ 4.9228 -0.1873 0.2377 C 0 0 0
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+ -5.0279 1.2523 0.6829 O 0 0 0
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+ 23 35 1 0
+ 23 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+86-00-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 0.5246 -0.7672 -0.0104 C 0 0 0
+ -0.9460 -0.5691 -0.0147 C 0 0 0
+ 1.3783 0.3336 0.0119 C 0 0 0
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+ -3.0198 -0.3632 1.1766 C 0 0 0
+ 3.2683 -1.1367 -0.0025 C 0 0 0
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+ -3.6898 -0.2006 -0.0228 C 0 0 0
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+ 15 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+93106-60-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 51 1 V2000
+ 1.0261 0.5217 -0.0698 C 0 0 0
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+ -5.6163 1.0085 0.0000 H 0 0 0
+ -6.2959 1.2643 0.0000 H 0 0 0
+ -7.6039 1.0498 0.0000 H 0 0 0
+ -8.2621 0.5368 0.0000 H 0 0 0
+ -8.4136 -0.9161 0.0000 H 0 0 0
+ -6.9607 -1.0676 0.0000 H 0 0 0
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+ 23 43 1 0
+ 25 44 1 0
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+ 26 46 1 0
+ 26 47 1 0
+ 26 48 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+934-73-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.8554 0.1422 0.1550 C 0 0 0
+ -2.6125 0.2315 0.2521 S 0 0 0
+ -0.0900 1.2578 0.4396 C 0 0 0
+ -0.2427 -1.0448 -0.2001 C 0 0 0
+ -2.9968 0.7338 -1.4480 C 0 0 0
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+ 1.9019 0.0017 0.0034 C 0 0 0
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+ -0.5448 2.1769 0.0000 H 0 0 0
+ -0.7985 -1.9066 0.0000 H 0 0 0
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+ -3.6199 1.5483 0.0000 H 0 0 0
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+ 8 9 2 0
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+ 4 12 1 0
+ 5 13 1 0
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+ 5 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+52278-77-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 0.7558 -0.6678 0.4746 C 0 0 2
+ -0.6610 -0.3588 0.2665 N 0 0 0
+ 1.5076 0.5616 0.5711 O 0 0 0
+ 1.3176 -1.3766 -0.7778 C 0 0 0
+ -1.5883 -1.3175 0.4437 C 0 0 0
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+ 2.8670 0.2033 0.2404 C 0 0 1
+ 2.7384 -0.7903 -0.9354 C 0 0 1
+ -2.8832 -1.0658 0.2618 N 0 0 0
+ -1.2364 -2.4375 0.7767 O 0 0 0
+ -2.3501 1.1747 -0.2904 C 0 0 0
+ 3.6238 1.4489 -0.2250 C 0 0 0
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+ -3.2955 0.1414 -0.1004 C 0 0 0
+ -2.7531 2.4226 -0.6570 O 0 0 0
+ 3.6649 2.4054 0.8359 O 0 0 0
+ -4.6372 0.3881 -0.2851 N 0 0 0
+ 0.2245 -1.5197 0.0000 H 0 0 0
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+ -0.3550 1.6418 0.0000 H 0 0 0
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+ -4.9737 1.3340 0.0000 H 0 0 0
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+ 8 23 1 0
+ 12 24 1 0
+ 12 25 1 0
+ 13 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+76-03-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.1386 -0.0254 0.0000 C 0 0 0
+ -1.3167 0.3658 0.0000 C 0 0 0
+ 0.4984 -1.0022 1.4722 Cl 0 0 0
+ 0.4984 -1.0022 -1.4721 Cl 0 0 0
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+ -2.2666 -0.5826 0.0000 O 0 0 0
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+ -2.9434 -1.2584 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 2 0
+ 6 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+612-22-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 0.3759 -1.9802 0.4167 C 0 0 0
+ 0.9409 -2.4217 -0.9349 C 0 0 0
+ -0.5509 -0.8091 0.2154 C 0 0 0
+ -0.0332 0.4624 0.0558 C 0 0 0
+ -1.9188 -1.0075 0.1846 C 0 0 0
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+ -0.8835 1.5368 -0.1293 C 0 0 0
+ -2.7689 0.0666 0.0000 C 0 0 0
+ 2.0682 0.3993 1.0840 O 0 0 0
+ 2.0001 1.1225 -0.8966 O 0 5 0
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+ -0.6277 -2.2101 0.0000 H 0 0 0
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+ 2 16 1 0
+ 5 17 1 0
+ 7 18 1 0
+ 8 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+834-28-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ 2.5979 0.1636 -0.4971 C 0 0 0
+ 1.1884 0.1720 -1.0302 C 0 0 0
+ 3.3907 -0.9573 -0.6572 C 0 0 0
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+ -2.1758 -0.7593 0.3245 C 0 0 0
+ -3.4660 -0.7517 -0.1634 N 0 0 0
+ -1.9411 -1.1683 1.5387 N 0 0 0
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+ -3.7413 1.4627 0.4822 N 0 0 0
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+ 9 25 1 0
+ 11 26 1 0
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+ 14 28 1 0
+ 14 29 1 0
+ 15 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+28622-66-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.0521 -0.3682 -0.0647 C 0 0 0
+ -1.3620 -0.3803 -0.0427 C 0 0 0
+ 0.7300 0.8326 0.0827 C 0 0 0
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+ 16 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+493-52-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -2.2900 -0.6177 -0.0018 C 0 0 0
+ -3.3099 0.3566 -0.0011 C 0 0 0
+ -0.9786 -0.2397 -0.0008 N 0 0 0
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+ -4.6448 -0.0460 -0.0017 C 0 0 0
+ -2.9668 1.7910 0.0007 C 0 0 0
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+ -3.9592 -2.3469 0.0069 C 0 0 0
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+ 20 34 1 0
+ 20 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+147-47-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -0.6968 0.5784 0.0432 C 0 0 0
+ -0.4809 -0.7897 0.2746 C 0 0 0
+ 0.4587 1.4961 0.0880 C 0 0 0
+ -1.9829 1.0405 -0.2158 C 0 0 0
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+ -1.5442 -1.6726 0.2442 C 0 0 0
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+ 0.2408 2.9837 0.1921 C 0 0 0
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+ 13 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+120812-52-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 44 1 V2000
+ 0.7027 -1.4164 -0.0003 C 0 0 0
+ -0.7025 -1.4164 -0.0033 C 0 0 0
+ 1.3957 -0.1891 0.0035 C 0 0 0
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+ -1.3953 -0.1893 -0.0051 C 0 0 0
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+ 0.6738 1.0399 0.0047 C 0 0 0
+ 2.7933 -0.2053 0.0063 C 0 0 0
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+ -2.8002 -2.6180 -0.0071 C 0 0 0
+ -0.6764 -3.8587 -0.0054 C 0 0 0
+ 1.4883 2.3084 0.0253 C 0 0 0
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+ -1.4887 2.3080 -0.0264 C 0 0 0
+ -3.4705 -1.4095 -0.0082 C 0 0 0
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+ -0.6470 3.5038 0.4106 C 0 0 0
+ -3.8531 1.5963 1.0471 O 0 0 0
+ -3.8643 1.5884 -1.0625 O 0 5 0
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+ 21 37 1 0
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+ 24 39 1 0
+ 24 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2540-82-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ 2.2877 -0.0413 0.0853 P 0 0 0
+ 0.5440 0.9175 -0.6458 S 0 0 0
+ 3.5774 0.5204 -0.6978 O 0 0 0
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+ 8 21 1 0
+ 8 22 1 0
+ 10 23 1 0
+ 12 24 1 0
+ 12 25 1 0
+ 13 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+81-64-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.9284 0.7055 0.0481 C 0 0 0
+ -0.9286 -0.7055 0.0473 C 0 0 0
+ 0.3445 1.4356 0.1917 C 0 0 0
+ -2.1323 1.3968 -0.0928 C 0 0 0
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+ 0.3460 -2.6260 0.4389 O 0 0 0
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+ -2.1431 -2.7523 -0.0907 O 0 0 0
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+ 13 21 1 0
+ 14 22 1 0
+ 15 23 1 0
+ 16 24 1 0
+ 17 25 1 0
+ 18 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+94-11-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ -0.7311 0.1427 0.0243 C 0 0 0
+ -1.8114 1.0151 0.0226 C 0 0 0
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+ -0.9482 -1.2265 0.0026 C 0 0 0
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+ 16 26 1 0
+ 16 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+110-46-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 1.0282 -0.5992 -0.1104 C 0 0 0
+ -0.1160 0.3126 0.3374 C 0 0 0
+ 2.3630 0.0015 0.3350 C 0 0 0
+ -1.3828 -0.2574 -0.0853 O 0 0 0
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+ 2 12 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+ 5 16 1 0
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+ 6 18 1 0
+ 6 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+93957-55-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 57 58 1 V2000
+ -2.9037 -0.0964 0.1675 C 0 0 0
+ -3.6757 -1.2231 0.7098 C 0 0 0
+ -1.7461 -0.6333 -0.3623 C 0 0 0
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+ 30 57 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+637-92-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 0.4286 -0.6388 0.0000 O 0 0 0
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+ 7 20 1 0
+ 7 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1120-36-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 41 1 V2000
+ 0.5931 -0.3808 -0.1038 C 0 0 0
+ -0.6499 0.5077 -0.0234 C 0 0 0
+ 1.8479 0.4846 0.0287 C 0 0 0
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+ 14 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+476-60-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -0.8647 0.7327 -0.0025 C 0 0 0
+ -0.8647 -0.7327 -0.0016 C 0 0 0
+ 0.3431 1.4364 -0.0023 C 0 0 0
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+ 17 27 1 0
+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+491-92-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 53 1 V2000
+ 1.2287 0.2930 -0.1859 C 0 0 0
+ 2.5033 0.6995 0.2695 C 0 0 0
+ 0.9921 -1.0359 -0.4537 C 0 0 0
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+ -4.8084 -0.0074 2.9261 C 0 0 0
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+ 23 52 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+124-18-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 31 1 V2000
+ 0.6341 -0.4280 0.0000 C 0 0 0
+ -0.6341 0.4280 0.0000 C 0 0 0
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+ -1.8638 -0.4823 0.0000 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1825-21-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.0019 -1.4850 0.1394 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+33100-27-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 35 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+140-56-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5408-55-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+85068-73-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+643-22-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+174175 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1640-39-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 1.5587 1.4755 -1.2591 C 0 0 0
+ 1.1230 0.7225 -0.0005 C 0 0 0
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+ 12 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+475-80-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ 0.9167 0.2518 0.0259 C 0 0 0
+ -0.4690 -0.0094 0.0066 C 0 0 0
+ 1.3815 1.5743 0.0206 C 0 0 0
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+ 23 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+334-48-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 31 1 V2000
+ 0.5476 -0.6280 0.0000 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+123-38-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.7054 -0.6138 -0.0774 C 0 0 0
+ -0.5346 0.0521 0.4613 C 0 0 0
+ 1.8609 0.3891 -0.0840 C 0 0 0
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+ 1 3 1 0
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+ 1 5 1 0
+ 1 6 1 0
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+ 3 9 1 0
+ 3 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+125579-40-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 88 89 1 V2000
+ -4.5046 0.0931 -0.9911 C 0 0 0
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+ 42 88 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+19780-11-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 45 1 V2000
+ 3.6653 0.0388 0.5101 C 0 0 0
+ 3.8663 -1.1727 -0.4232 C 0 0 0
+ 5.0542 0.3032 1.0495 C 0 0 0
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+ 19 45 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1629-58-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.0160 0.0479 -0.0009 C 0 0 0
+ -1.2446 0.8737 0.0011 C 0 0 0
+ 1.3218 0.7066 0.0008 C 0 0 0
+ -0.0524 -1.1635 0.0010 O 0 0 0
+ -2.4617 -0.0535 -0.0013 C 0 0 0
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+ 3 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2206-89-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 1.7984 -0.0541 -0.0011 C 0 0 0
+ 0.6131 0.5879 0.0006 O 0 0 0
+ 3.0505 0.7149 0.0004 C 0 0 0
+ 1.8314 -1.2690 0.0013 O 0 0 0
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+ 5 10 1 0
+ 5 11 1 0
+ 6 12 1 0
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+ 7 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+127072-60-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 29 1 V2000
+ -0.8440 -0.1839 -0.4263 C 0 0 0
+ -2.0901 -0.0587 0.2380 C 0 0 0
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+ 13 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+128-95-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -0.9629 0.7062 0.0461 C 0 0 0
+ -0.9630 -0.7062 0.0450 C 0 0 0
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+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+83-79-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 51 55 1 V2000
+ -1.8511 0.0565 0.3529 C 0 0 0
+ -3.2254 0.0870 0.1968 C 0 0 0
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+ 29 51 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+111070-55-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ -0.4931 0.1943 -0.0041 C 0 0 0
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+ 15 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+42135-22-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -0.1087 -0.1579 -0.0029 C 0 0 0
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+ 13 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2940-63-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ 0.8156 -0.3190 -0.0033 C 0 0 0
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+ 14 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4016-14-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -1.6573 -0.0999 -0.5511 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+93793-83-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 55 55 1 V2000
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+ 26 55 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95-46-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 1.0329 0.9910 0.0018 C 0 0 0
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+ 3 7 2 0
+ 5 8 2 0
+ 7 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16757-81-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.0806 -0.1222 -0.0013 C 0 0 0
+ -1.4370 0.2486 -0.0010 C 0 0 0
+ 0.9158 0.8702 0.0000 C 0 0 0
+ 0.2843 -1.5397 0.0031 C 0 0 0
+ -2.4434 -0.7428 -0.0019 C 0 0 0
+ -1.7827 1.6197 0.0007 C 0 0 0
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+ -0.7820 -2.5419 0.0077 C 0 0 0
+ -3.7819 -0.3446 -0.0015 C 0 0 0
+ -2.0766 -2.1567 -0.0027 C 0 0 0
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+ -5.1249 1.2826 0.0000 H 0 0 0
+ -5.6007 -0.6187 0.0000 H 0 0 0
+ -5.6383 -2.1097 0.0000 H 0 0 0
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+ 18 30 1 0
+ 18 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+71382-50-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 39 1 V2000
+ -0.2051 0.1002 0.0772 C 0 0 0
+ -1.6220 -0.2715 0.0730 C 0 0 0
+ 0.2129 1.4414 0.1700 C 0 0 0
+ 0.7550 -0.9273 -0.0090 C 0 0 0
+ -2.6432 0.6793 0.1596 C 0 0 0
+ -1.9662 -1.6415 -0.0225 C 0 0 0
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+ 0.3538 -2.2722 -0.0965 C 0 0 0
+ -2.3024 2.1470 0.2617 C 0 0 0
+ -3.9490 0.2873 0.1518 C 0 0 0
+ -0.9522 -2.6189 -0.1123 C 0 0 0
+ -3.3194 -2.0139 -0.0274 C 0 0 0
+ -1.6148 2.5720 -0.9649 N 0 0 0
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+ 3.1734 -1.5446 -0.0879 C 0 0 0
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+ 15 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 21 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+59863-59-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -1.0332 0.3039 0.4648 C 0 0 0
+ -0.4899 -0.6924 -0.5804 C 0 0 0
+ -0.0126 1.4622 0.4795 C 0 0 0
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+ 0.8115 -0.0489 -1.1057 C 0 0 0
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+ 2.4464 1.0740 0.4008 N 0 0 0
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+ -1.7234 -0.4829 0.0000 H 0 0 0
+ -1.4654 -1.0716 0.0000 H 0 0 0
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+ 2 5 1 0
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+ 8 9 2 0
+ 5 7 1 0
+ 1 10 1 0
+ 2 11 1 0
+ 3 12 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+54-85-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.2036 0.0977 -0.0010 C 0 0 0
+ -1.2666 0.2803 -0.0002 C 0 0 0
+ 1.0642 1.1993 0.0004 C 0 0 0
+ 0.7688 -1.1813 0.0028 C 0 0 0
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+ 0.6866 2.1578 0.0000 H 0 0 0
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+ -1.6779 -1.7439 0.0000 H 0 0 0
+ 3.0710 1.7889 0.0000 H 0 0 0
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+ -3.8361 0.3222 0.0000 H 0 0 0
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+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+491-26-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 0.6831 -0.2697 0.3450 C 0 0 0
+ -0.7746 -0.4550 0.6796 C 0 0 1
+ 1.6360 -0.2377 1.3519 C 0 0 0
+ 1.0875 -0.1353 -0.9694 C 0 0 0
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+ -1.2922 -1.7706 0.0610 C 0 0 0
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+ 12 26 1 0
+ 13 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+92078-92-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.5960 -0.3925 0.0000 N 0 0 0
+ -0.3586 0.3989 0.0000 N 0 0 0
+ 1.9696 0.1168 0.0000 C 0 0 0
+ -1.6863 -0.0933 0.0000 O 0 0 0
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+ -2.6821 -0.4625 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 2 4 1 0
+ 3 5 1 0
+ 3 6 1 0
+ 3 7 1 0
+ 4 8 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+90147-18-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 27 1 V2000
+ -1.0753 0.0580 -0.0041 C 0 0 0
+ -2.2257 -0.6476 -0.0035 O 0 0 0
+ -1.4030 1.3985 -0.0012 C 0 0 0
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+ 16 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+10125-76-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -0.1521 0.0841 -0.0287 C 0 0 0
+ -1.6294 0.0022 -0.0049 C 0 0 0
+ 0.4736 1.2769 -0.4098 C 0 0 0
+ 0.6132 -1.0295 0.3354 C 0 0 0
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+ -3.7604 0.9965 0.4836 C 0 0 0
+ 2.6109 0.2372 -0.0732 C 0 0 0
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+ -0.0767 2.1279 0.0000 H 0 0 0
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+ 12 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+56211-40-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 45 1 V2000
+ -0.1328 -1.4356 0.1570 C 0 0 0
+ 0.6475 -1.1367 -0.9597 C 0 0 0
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+ 24 43 1 0
+ 24 44 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+54854-14-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 63 66 1 V2000
+ 0.0909 -0.3668 0.7743 C 0 0 0
+ -1.2020 0.2887 0.5466 C 0 0 0
+ 1.2565 0.3628 0.4764 C 0 0 0
+ 0.1661 -1.7411 1.3032 C 0 0 0
+ -1.2337 1.6045 0.0457 C 0 0 0
+ -2.3980 -0.3875 0.8242 C 0 0 0
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+ 33 63 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+70644-19-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.5934 -0.2698 -0.0016 C 0 0 0
+ -1.9404 0.1340 -0.0013 C 0 0 0
+ 0.4266 0.6983 0.0001 C 0 0 0
+ -0.2629 -1.6956 0.0025 C 0 0 0
+ -2.2524 1.5131 0.0002 C 0 0 0
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+ -2.6381 -2.2550 -0.0025 C 0 0 0
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+ 18 31 1 0
+ 20 32 1 0
+ 21 33 1 0
+ 21 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13177-32-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ -1.9275 -0.0212 0.0025 C 0 0 0
+ -0.9082 -1.0696 0.0034 C 0 0 0
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+ 4.0300 -0.2982 -0.0016 N 0 3 0
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+ -0.6200 -3.0931 0.0000 H 0 0 0
+ -1.9480 3.2869 0.0000 H 0 0 0
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+ -5.2273 0.5512 0.0000 H 0 0 0
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+ 14 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+129-09-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 54 1 V2000
+ -1.4496 0.0869 -0.3127 C 0 0 0
+ -2.8115 0.2140 -0.1592 C 0 0 0
+ -0.6960 1.2863 -0.3120 C 0 0 0
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+ -8.7706 -1.5123 0.3540 C 0 0 0
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+ -9.6322 -0.4434 0.5247 C 0 0 0
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+ 34 48 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+111901-41-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 42 1 V2000
+ -1.1485 -0.4094 0.0959 C 0 0 0
+ -2.0915 -1.5765 0.1280 C 0 0 2
+ 0.2366 -0.6450 0.0512 C 0 0 0
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+ 22 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5845-67-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ -0.1327 0.3353 0.3636 C 0 0 1
+ 0.1283 -1.1266 0.1589 C 0 0 0
+ 1.0369 1.1341 0.0235 N 0 0 0
+ -1.3160 0.7685 -0.5041 C 0 0 0
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+ -2.6202 0.2872 0.1349 C 0 0 0
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+ -3.2887 1.4516 0.8684 C 0 0 0
+ -3.5590 -0.2360 -0.9540 C 0 0 0
+ -0.2570 1.3317 0.0000 H 0 0 0
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+ 12 25 1 0
+ 12 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+141691-41-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ 0.6024 0.6480 0.0019 C 0 0 0
+ 0.1898 -0.6965 -0.0003 C 0 0 0
+ 1.9851 0.6253 0.0018 N 0 0 0
+ -0.3407 1.6678 -0.0015 C 0 0 0
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+ -2.1028 0.0369 0.0017 C 0 0 0
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+ -3.5031 -0.2628 0.0017 C 0 0 0
+ -4.6140 -0.5005 0.0017 N 0 0 0
+ -0.0311 2.6601 0.0000 H 0 0 0
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+ 11 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+580-18-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.3202 0.6455 -0.0028 C 0 0 0
+ -0.5469 -0.7536 -0.0009 C 0 0 0
+ 1.0030 1.1234 -0.0024 C 0 0 0
+ -1.4144 1.5257 0.0007 C 0 0 0
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+ -1.8689 -1.2312 -0.0014 C 0 0 0
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+ -2.6807 1.0253 0.0058 C 0 0 0
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+ -2.9058 -0.3496 -0.0036 C 0 0 0
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+ -1.2590 2.5502 0.0000 H 0 0 0
+ -2.0534 -2.2509 0.0000 H 0 0 0
+ -3.4875 1.6756 0.0000 H 0 0 0
+ 2.5032 -1.8451 0.0000 H 0 0 0
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+ 4 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6926-44-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.3832 0.4592 -0.8319 C 0 0 0
+ -1.3165 0.4070 0.3794 C 0 0 0
+ 1.0279 0.1662 -0.3917 C 0 0 0
+ -2.6883 0.6919 -0.0485 N 0 0 0
+ 1.4923 -1.1356 -0.3810 C 0 0 0
+ 1.8599 1.2001 -0.0040 C 0 0 0
+ -3.4971 -0.0721 0.1117 N 0 3 0
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+ -4.3059 -0.8360 0.2719 N 0 5 0
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+ -0.8532 1.3348 0.0000 H 0 0 0
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+ 9 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2498-77-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.2569 0.0862 -0.0018 C 0 0 0
+ -1.7008 -0.1906 -0.0010 C 0 0 0
+ 0.1898 1.4804 -0.0006 C 0 0 0
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+ -0.8075 2.5495 0.0015 C 0 0 0
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+ -3.9861 0.6222 0.0018 C 0 0 0
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+ 0.3403 -1.9434 0.0000 H 0 0 0
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+ -0.4944 3.5499 0.0000 H 0 0 0
+ -2.8163 3.0508 0.0000 H 0 0 0
+ -4.6729 1.4141 0.0000 H 0 0 0
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+ 13 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88-51-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 2.3790 -0.1498 0.0000 S 0 0 0
+ 0.6211 -0.0292 0.0009 C 0 0 0
+ 2.7336 -1.6298 0.0195 O 0 0 0
+ 2.7983 0.3310 -1.2698 O 0 0 0
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+ -2.1423 0.1593 0.0014 C 0 0 0
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+ 9 17 1 0
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+ 12 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5116-24-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 0.9046 -0.8433 0.4563 C 0 0 2
+ -0.5316 -0.6129 0.2817 N 0 0 0
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+ 15 29 1 0
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+ 16 31 1 0
+ 18 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+83435-67-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 67 68 1 V2000
+ -2.2845 2.0839 0.0619 C 0 0 0
+ -2.3805 1.3186 1.3074 N 0 0 0
+ -3.5489 2.9529 -0.1068 C 0 0 0
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+ 34 67 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+102-81-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 34 1 V2000
+ -0.0546 0.4622 -0.3425 N 0 0 0
+ -1.2881 -0.1427 -0.8625 C 0 0 0
+ 1.0630 -0.3036 -0.9102 C 0 0 0
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+ 12 34 1 0
+ 12 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+213-46-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ 0.7310 -0.7663 -0.0009 C 0 0 0
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+ 1.4060 0.4710 -0.0003 C 0 0 0
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+ 21 35 1 0
+ 22 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7673-09-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 1.5892 -0.7240 -0.0027 C 0 0 0
+ 0.6190 -1.6330 -0.0021 N 0 0 0
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+ 10 12 1 0
+ 6 9 2 0
+ 4 13 1 0
+ 8 14 1 0
+ 10 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+119914-60-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 51 1 V2000
+ 0.5327 -0.4091 0.2796 C 0 0 0
+ 1.4174 -1.4669 0.2887 N 0 0 0
+ 1.0001 0.9053 0.0978 C 0 0 0
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+ -2.0987 2.7837 0.2471 F 0 0 0
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+ -3.7632 1.2341 -0.2131 C 0 0 0
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+ -4.8703 -1.3386 0.0240 C 0 0 0
+ -5.2702 0.9767 -0.1793 C 0 0 0
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+ -5.3755 -3.7439 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 26 47 1 0
+ 26 48 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+56-81-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.0000 0.0370 -0.2487 C 0 0 0
+ -1.2492 0.7483 0.2751 C 0 0 0
+ 1.2492 0.7483 0.2751 C 0 0 0
+ 0.0000 -1.3191 0.2018 O 0 0 0
+ -2.4160 0.0840 -0.2141 O 0 0 0
+ 2.4160 0.0840 -0.2141 O 0 0 0
+ 0.0000 1.0541 0.0000 H 0 0 0
+ -0.5970 1.5287 0.0000 H 0 0 0
+ -1.9014 1.5287 0.0000 H 0 0 0
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+ -3.2999 -0.4192 0.0000 H 0 0 0
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+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16110-13-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ 0.6017 0.3877 -0.0302 C 0 0 0
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+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+193-39-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 39 1 V2000
+ 0.3987 -0.3643 0.0027 C 0 0 0
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+ 22 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+613-93-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 0.2069 0.0834 -0.0010 C 0 0 0
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+ 10 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2565-01-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 50 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+62625-14-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ -2.5641 0.9416 0.0626 C 0 0 0
+ -3.3788 -0.0588 0.5583 C 0 0 0
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+ 13 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+578-54-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.4540 0.3234 0.2742 C 0 0 0
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+ 9 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+69527-46-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.3097 1.1496 -0.0479 C 0 0 0
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+ 7 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+552-30-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.6190 0.5276 0.0030 C 0 0 0
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+ 13 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+19057-60-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+133141 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91182-09-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ -1.5179 -0.0107 -0.0036 C 0 0 0
+ -2.7154 -0.6326 -0.0027 O 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+76600-84-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 45 1 V2000
+ -1.2619 -0.3679 -0.7729 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+110-17-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 1.9022 -0.0323 -0.0014 C 0 0 0
+ 0.5050 0.4426 -0.0003 C 0 0 0
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+ 7 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100-19-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -1.5026 -0.0102 -0.0011 C 0 0 0
+ -2.9742 -0.0131 -0.0009 C 0 0 0
+ -0.8020 1.2005 0.0003 C 0 0 0
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+ -1.3106 -2.1201 0.0000 H 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6728-26-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ -0.0806 -0.5747 -0.2377 C 0 0 0
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+ 6 16 1 0
+ 6 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146795-30-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -0.9051 -0.2692 0.0679 C 0 0 0
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+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105553-32-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ -0.5380 -0.1743 0.4752 N 0 0 0
+ -1.8199 0.2464 0.1079 C 0 0 0
+ 0.4912 0.6953 0.4447 C 0 0 0
+ -0.3246 -1.4983 0.8804 N 0 0 0
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+ 17 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+932-83-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.7059 -0.3799 -0.2408 N 0 0 0
+ 0.1479 -1.5515 -0.2500 C 0 0 0
+ -0.1970 0.9206 -0.7006 C 0 0 0
+ -1.9247 -0.4804 0.1696 N 0 0 0
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+ -2.6468 0.5004 0.1796 O 0 0 0
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+ -0.7199 -2.0161 0.0000 H 0 0 0
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+ 9 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+66-97-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 22 1 V2000
+ -0.4777 0.9299 -0.0028 C 0 0 0
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+ 0.7831 1.5259 -0.0032 C 0 0 0
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+ 11 14 2 0
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+ 8 10 1 0
+ 12 14 1 0
+ 3 15 1 0
+ 4 16 1 0
+ 5 17 1 0
+ 8 18 1 0
+ 11 19 1 0
+ 14 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95-82-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.6315 0.9486 0.0017 C 0 0 0
+ -1.2445 -0.2988 0.0001 C 0 0 0
+ 0.7543 1.0378 0.0019 C 0 0 0
+ -1.4080 2.1105 -0.0026 N 0 0 0
+ -0.4737 -1.4461 -0.0014 C 0 0 0
+ -2.9766 -0.4158 0.0005 Cl 0 0 0
+ 1.5194 -0.1134 0.0004 C 0 0 0
+ 0.9057 -1.3539 -0.0012 C 0 0 0
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+ -0.9474 3.0446 0.0000 H 0 0 0
+ -2.4473 2.0423 0.0000 H 0 0 0
+ -0.9326 -2.3811 0.0000 H 0 0 0
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+ 5 8 2 0
+ 7 9 1 0
+ 7 8 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78914-74-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 42 1 V2000
+ -1.5394 -1.4716 -0.0019 C 0 0 0
+ -2.7241 -0.7308 -0.0017 C 0 0 0
+ -0.3303 -0.8335 -0.0009 N 0 0 0
+ -1.5964 -2.8681 0.0027 C 0 0 0
+ -3.9403 -1.3815 -0.0023 C 0 0 0
+ -2.6732 0.7754 -0.0004 C 0 0 0
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+ -2.8196 -3.5047 0.0074 C 0 0 0
+ -3.9890 -2.7643 -0.0030 C 0 0 0
+ -4.0250 1.3053 -0.0004 O 0 0 0
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+ -5.6287 3.1825 0.0007 C 0 0 0
+ -3.2813 3.3862 0.0017 O 0 0 0
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+ -0.7153 -3.4277 0.0000 H 0 0 0
+ -4.8261 -0.8294 0.0000 H 0 0 0
+ -1.6407 0.6225 0.0000 H 0 0 0
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+ 17 34 1 0
+ 18 35 1 0
+ 21 36 1 0
+ 21 37 1 0
+ 21 38 1 0
+ 22 39 1 0
+ 22 40 1 0
+ 22 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105-76-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 35 1 V2000
+ 1.4295 -0.7902 -0.2061 C 0 0 0
+ 0.6694 -2.0283 0.0527 C 0 0 0
+ 2.7541 -0.7494 0.0377 O 0 0 0
+ 0.8621 0.1904 -0.6436 O 0 0 0
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+ -1.4294 -0.7896 0.2063 C 0 0 0
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+ -2.7544 -0.7494 -0.0359 O 0 0 0
+ -0.8606 0.1936 0.6361 O 0 0 0
+ 5.7612 1.5321 -0.1273 C 0 0 0
+ -3.5020 0.4693 0.2169 C 0 0 0
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+ -4.9736 0.2480 -0.1387 C 0 0 0
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+ -5.9700 -0.1929 0.0000 H 0 0 0
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+ 14 31 1 0
+ 15 32 1 0
+ 15 33 1 0
+ 16 34 1 0
+ 16 35 1 0
+ 16 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+17557-23-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ 0.0000 -0.3319 -0.0036 C 0 0 0
+ -1.2459 0.5504 0.0971 C 0 0 0
+ 1.2459 0.5524 -0.0851 C 0 0 0
+ 0.0911 -1.2288 1.2326 C 0 0 0
+ -0.0911 -1.2016 -1.2591 C 0 0 0
+ -2.4096 -0.2755 0.1731 O 0 0 0
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+ -3.5336 0.6020 0.2649 C 0 0 0
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+ -4.8192 -0.2232 0.3499 C 0 0 0
+ 4.8192 -0.2155 -0.3546 C 0 0 0
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+ -5.6512 0.0742 -0.7732 O 0 0 0
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+ -0.5335 1.3486 0.0000 H 0 0 0
+ -1.9591 1.3479 0.0000 H 0 0 0
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+ 9 28 1 0
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+ 10 30 1 0
+ 11 31 1 0
+ 12 32 1 0
+ 12 33 1 0
+ 14 34 1 0
+ 14 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+62674-12-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ -0.0487 -1.9891 0.0015 Cl 0 0 0
+ -0.3093 -0.2728 0.0029 C 0 0 0
+ 0.6526 0.6526 0.0015 C 0 0 0
+ -1.6175 0.3832 -0.0007 C 0 0 0
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+ -0.3419 3.0488 0.0000 H 0 0 0
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+ 4 2 1 0
+ 5 3 1 0
+ 6 3 1 0
+ 7 4 2 0
+ 8 4 1 0
+ 6 8 1 0
+ 6 9 1 0
+ 6 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+148193-36-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.5137 -0.1582 -0.0666 C 0 0 0
+ -1.6241 0.7110 0.0107 C 0 0 0
+ 0.7850 0.3162 -0.1116 C 0 0 0
+ -1.2675 -1.7620 -0.0740 S 0 0 0
+ -2.8931 0.0022 0.0472 C 0 0 0
+ -1.3518 2.0980 0.0406 C 0 0 0
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+ -4.0591 0.6960 0.1217 O 0 0 0
+ -0.0716 2.5530 -0.0040 C 0 0 0
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+ 15 26 1 0
+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55610-00-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 33 1 V2000
+ -0.2496 0.3518 -0.0292 C 0 0 0
+ 0.6084 -0.7429 -0.0096 C 0 0 0
+ 0.3239 1.6282 -0.0522 C 0 0 0
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+ -3.7662 -2.6028 0.0000 H 0 0 0
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+ -5.3859 -0.8352 0.0000 H 0 0 0
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+ 11 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 16 25 1 0
+ 16 26 1 0
+ 17 27 1 0
+ 18 28 1 0
+ 20 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99-57-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.8136 0.1190 0.0036 C 0 0 0
+ 0.0282 -0.9773 0.0031 C 0 0 0
+ -0.2885 1.3980 0.0019 C 0 0 0
+ -2.2806 -0.0767 -0.0004 N 0 3 0
+ 1.4035 -0.7952 0.0010 C 0 0 0
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+ -3.0238 0.8883 0.0000 O 0 0 0
+ -2.7448 -1.2028 -0.0040 O 0 5 0
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+ 6 9 1 0
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+ 3 13 1 0
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+ 10 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+540-73-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.5535 -0.4713 0.3247 N 0 0 0
+ -0.5535 0.4713 0.3247 N 0 0 0
+ 1.6649 0.1828 -0.3788 C 0 0 0
+ -1.6649 -0.1828 -0.3788 C 0 0 0
+ 0.4697 -1.4349 0.0000 H 0 0 0
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+ -2.4984 -0.6734 0.0000 H 0 0 0
+ -1.1743 -1.0163 0.0000 H 0 0 0
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+ 1 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+363-03-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ 0.3188 0.0008 -0.0036 C 0 0 0
+ -1.1492 -0.1587 -0.0219 C 0 0 0
+ 0.9207 1.3434 0.1998 C 0 0 0
+ 1.1232 -1.0789 -0.1669 C 0 0 0
+ -1.7775 -0.9873 0.9130 C 0 0 0
+ -1.9179 0.5224 -0.9702 C 0 0 0
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+ 2.5815 -0.9149 -0.1474 C 0 0 0
+ -3.1483 -1.1309 0.8901 C 0 0 0
+ -3.2882 0.3690 -0.9808 C 0 0 0
+ 3.1760 0.4234 0.0501 C 0 0 0
+ 3.3024 -1.8827 -0.2938 O 0 0 0
+ -3.9028 -0.4571 -0.0555 C 0 0 0
+ 0.7214 -2.0053 0.0000 H 0 0 0
+ -1.2817 -1.8670 0.0000 H 0 0 0
+ -1.6129 1.4851 0.0000 H 0 0 0
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+ -3.4586 -2.0919 0.0000 H 0 0 0
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+ 12 21 1 0
+ 14 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78-90-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 0.5030 0.0406 -0.3530 C 0 0 0
+ -0.7119 0.7272 0.2742 C 0 0 0
+ 1.7739 0.7995 0.0339 C 0 0 0
+ 0.5905 -1.3420 0.1357 N 0 0 0
+ -1.9321 -0.0015 -0.0972 N 0 0 0
+ -0.3920 -0.5203 0.0000 H 0 0 0
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+ -0.2891 -1.9269 0.0000 H 0 0 0
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+ -1.9165 -1.0577 0.0000 H 0 0 0
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+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+23045-12-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -0.9340 0.3914 -0.0039 C 0 0 0
+ -0.7935 -1.0215 -0.0027 C 0 0 0
+ 0.2183 1.2018 -0.0031 C 0 0 0
+ -2.2183 0.9624 0.0000 C 0 0 0
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+ -1.9553 -1.8205 -0.0035 C 0 0 0
+ 1.4724 0.5594 -0.0010 C 0 0 0
+ 0.1223 2.5767 -0.0037 N 0 0 0
+ -3.3141 0.1560 0.0048 C 0 0 0
+ 1.5296 -0.8591 0.0005 C 0 0 0
+ -3.1806 -1.2325 -0.0054 C 0 0 0
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+ -4.6900 0.7709 0.0094 C 0 0 0
+ 2.7911 -1.4889 0.0030 C 0 0 0
+ 3.8621 0.6573 0.0019 C 0 0 0
+ 3.9229 -0.7363 0.0047 C 0 0 0
+ -2.3315 2.0064 0.0000 H 0 0 0
+ -1.8740 -2.8675 0.0000 H 0 0 0
+ 0.9929 3.1638 0.0000 H 0 0 0
+ -0.8215 3.0371 0.0000 H 0 0 0
+ -4.0416 -1.8337 0.0000 H 0 0 0
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+ -4.2615 1.7296 0.0000 H 0 0 0
+ -5.6487 1.1994 0.0000 H 0 0 0
+ -5.1185 -0.1878 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 2 6 1 0
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+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1576-87-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.7132 0.1600 -0.4784 C 0 0 0
+ -0.4171 0.2220 0.2285 C 0 0 0
+ 2.0202 0.5645 0.1534 C 0 0 0
+ -1.6856 -0.1705 -0.3847 C 0 0 0
+ 2.9837 -0.6240 0.1376 C 0 0 0
+ -2.7131 -0.1141 0.2579 O 0 0 0
+ 0.8351 -0.8284 0.0000 H 0 0 0
+ -0.5389 1.2104 0.0000 H 0 0 0
+ 2.8670 1.0886 0.0000 H 0 0 0
+ 1.6076 1.4709 0.0000 H 0 0 0
+ -1.5638 -1.1589 0.0000 H 0 0 0
+ 2.2101 -1.2511 0.0000 H 0 0 0
+ 3.6108 -1.3976 0.0000 H 0 0 0
+ 3.7573 0.0031 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 2 4 1 0
+ 3 5 1 0
+ 4 6 2 0
+ 1 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1555-94-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.4790 -0.2607 0.0018 C 0 0 0
+ -1.4936 0.7277 0.0012 C 0 0 0
+ 0.8724 0.1448 0.0006 C 0 0 0
+ -0.8105 -1.5546 -0.0020 N 0 0 0
+ -1.1394 2.0869 -0.0010 C 0 0 0
+ -2.8412 0.3218 0.0025 C 0 0 0
+ 1.1779 1.4759 -0.0011 C 0 0 0
+ 1.8641 -0.7835 0.0016 O 0 0 0
+ -2.0646 -1.9369 -0.0063 C 0 0 0
+ 0.1752 2.4420 -0.0026 C 0 0 0
+ -3.1109 -1.0174 0.0042 C 0 0 0
+ 3.1005 -0.0671 -0.0001 C 0 0 0
+ 4.2649 -1.0595 0.0010 C 0 0 0
+ -1.8812 2.8222 0.0000 H 0 0 0
+ -3.6136 1.0249 0.0000 H 0 0 0
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+ -2.2849 -2.9579 0.0000 H 0 0 0
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+ -4.1005 -1.3515 0.0000 H 0 0 0
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+ 3.5874 -1.8544 0.0000 H 0 0 0
+ 5.0598 -1.7370 0.0000 H 0 0 0
+ 4.9424 -0.2646 0.0000 H 0 0 0
+ 1 2 1 0
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+ 10 18 1 0
+ 11 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+32959-60-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.1667 -0.1570 0.0125 C 0 0 0
+ -1.6440 -0.2091 0.0109 C 0 0 0
+ 0.5827 -0.1507 1.0855 N 0 0 0
+ 0.6054 -0.1150 -1.0898 O 0 0 0
+ -2.3869 0.9723 0.0197 C 0 0 0
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+ -1.6849 2.3057 0.0318 C 0 0 0
+ -3.6808 -1.4817 -0.0070 C 0 0 0
+ 3.0933 -0.0686 1.4098 C 0 0 0
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+ -4.4115 -0.3066 0.0070 C 0 0 0
+ 4.2831 -0.0141 0.7194 C 0 0 0
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+ -1.7888 -2.2678 0.0000 H 0 0 0
+ -4.2851 1.7404 0.0000 H 0 0 0
+ -0.8231 1.8520 0.0000 H 0 0 0
+ -1.2312 3.1675 0.0000 H 0 0 0
+ -2.5467 2.7594 0.0000 H 0 0 0
+ -4.1410 -2.3400 0.0000 H 0 0 0
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+ 2 5 2 0
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+ 10 20 1 0
+ 10 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+82-50-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.9482 0.4533 0.0908 C 0 0 0
+ -0.0311 1.4643 0.0893 C 0 0 0
+ 2.2903 0.7929 -0.0384 C 0 0 0
+ 0.5392 -0.9623 0.2239 C 0 0 0
+ -1.4587 1.1012 0.2261 C 0 0 0
+ 0.3514 2.7946 -0.0416 C 0 0 0
+ 2.6543 2.1229 -0.1677 C 0 0 0
+ 3.5241 -0.4650 -0.0382 S 0 0 0
+ -0.8847 -1.3221 0.0459 C 0 0 0
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+ -1.8639 -0.3115 0.0555 C 0 0 0
+ -2.2885 1.9528 0.4759 O 0 0 0
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+ -1.2637 -2.6499 -0.1202 C 0 0 0
+ -3.2033 -0.6490 -0.1068 C 0 0 0
+ -2.6009 -2.9682 -0.2858 C 0 0 0
+ -3.5642 -1.9761 -0.2658 C 0 0 0
+ -4.2400 0.4075 -0.1090 N 0 3 0
+ -5.2373 0.2837 0.5793 O 0 0 0
+ -4.0958 1.4008 -0.7990 O 0 5 0
+ -0.3651 3.5440 0.0000 H 0 0 0
+ 3.6585 2.3806 0.0000 H 0 0 0
+ 1.9821 4.1113 0.0000 H 0 0 0
+ 5.7763 0.6604 0.0000 H 0 0 0
+ -0.5470 -3.3991 0.0000 H 0 0 0
+ -2.8906 -3.9637 0.0000 H 0 0 0
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+ 19 20 1 0
+ 6 24 1 0
+ 7 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 17 28 1 0
+ 19 29 1 0
+ 20 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+62-56-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.4994 0.0000 0.0016 C 0 0 0
+ 1.1733 -1.1672 -0.0005 N 0 0 0
+ 1.1733 1.1672 -0.0005 N 0 0 0
+ -1.2126 0.0000 -0.0002 S 0 0 0
+ 0.6679 -2.0426 0.0000 H 0 0 0
+ 2.1841 -1.1672 0.0000 H 0 0 0
+ 2.1841 1.1672 0.0000 H 0 0 0
+ 0.6679 2.0426 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+60784-46-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ 0.2378 -0.5094 -0.4278 N 0 0 0
+ -0.7293 0.4288 -0.4604 C 0 0 0
+ 1.6348 -0.1295 -0.6523 C 0 0 0
+ -0.0660 -1.7410 -0.1938 N 0 0 0
+ -2.0144 0.0793 -0.2539 N 0 0 0
+ -0.4425 1.5895 -0.6759 O 0 0 0
+ 2.2883 0.2242 0.6851 C 0 0 0
+ 0.8079 -2.5889 -0.1644 O 0 0 0
+ -3.0656 1.0991 -0.2893 C 0 0 0
+ 4.0075 0.6918 0.4089 Cl 0 0 0
+ -4.4223 0.4424 -0.0263 C 0 0 0
+ -4.4079 -0.1824 1.2588 O 0 0 0
+ 1.4548 -1.1120 0.0000 H 0 0 0
+ 2.4431 -0.7163 0.0000 H 0 0 0
+ -2.2638 -0.8879 0.0000 H 0 0 0
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+ -2.2914 1.7302 0.0000 H 0 0 0
+ -3.6024 1.9414 0.0000 H 0 0 0
+ -4.7253 1.3942 0.0000 H 0 0 0
+ -5.4075 0.2777 0.0000 H 0 0 0
+ -4.3849 -1.1810 0.0000 H 0 0 0
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+ 9 18 1 0
+ 9 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+84174-22-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.3856 0.6932 0.5509 C 0 0 0
+ -1.8072 1.0946 0.8495 C 0 0 0
+ 0.5063 1.6263 0.0555 C 0 0 0
+ 0.0275 -0.6061 0.7778 C 0 0 0
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+ 1.8101 1.2590 -0.2181 C 0 0 0
+ 1.3315 -0.9747 0.5045 C 0 0 0
+ -3.0846 -0.8443 0.2935 N 0 0 0
+ -3.2133 0.9651 -1.2588 C 0 0 0
+ 2.2229 -0.0429 0.0039 C 0 0 0
+ -3.8421 -1.4624 -0.4330 O 0 0 0
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+ -1.3501 1.9750 0.0000 H 0 0 0
+ -2.5769 1.7204 0.0000 H 0 0 0
+ 0.2449 2.5832 0.0000 H 0 0 0
+ -0.6625 -1.3188 0.0000 H 0 0 0
+ 2.5001 1.9717 0.0000 H 0 0 0
+ 1.5923 -1.9318 0.0000 H 0 0 0
+ -2.4410 1.5877 0.0000 H 0 0 0
+ -3.8359 1.7374 0.0000 H 0 0 0
+ -3.9856 0.3425 0.0000 H 0 0 0
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+ 3 15 1 0
+ 4 16 1 0
+ 6 17 1 0
+ 7 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+623-24-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -2.6130 0.0131 -1.2330 C 0 0 0
+ -3.9969 -0.0017 0.1633 Br 0 0 0
+ -1.2503 0.0062 -0.5897 C 0 0 0
+ -0.6254 -1.1938 -0.3073 C 0 0 0
+ -0.6227 1.2004 -0.2871 C 0 0 0
+ 0.6248 -1.2001 0.2829 C 0 0 0
+ 0.6272 1.1941 0.3029 C 0 0 0
+ 1.2498 -0.0063 0.5906 C 0 0 0
+ 2.6125 -0.0132 1.2340 C 0 0 0
+ 3.9965 0.0016 -0.1623 Br 0 0 0
+ -2.1059 0.8917 0.0000 H 0 0 0
+ -3.1250 0.8889 0.0000 H 0 0 0
+ -1.1538 -2.0598 0.0000 H 0 0 0
+ -1.1451 2.0700 0.0000 H 0 0 0
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+ 1 11 1 0
+ 1 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+89873-24-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 40 1 V2000
+ 1.1836 0.0011 -0.8074 C 0 0 0
+ 1.7395 -1.2060 -0.3330 C 0 0 0
+ 1.7472 1.2061 -0.3459 C 0 0 0
+ 0.1311 0.0006 -1.6947 N 0 0 0
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+ 1.2212 -2.4426 -0.7552 C 0 0 0
+ 2.8698 1.1507 0.5931 C 0 0 0
+ 1.2620 2.4562 -0.7610 C 0 0 0
+ -1.1695 0.0048 -1.2246 C 0 0 0
+ 3.3456 -0.0226 0.9996 N 0 0 0
+ 3.3642 -2.3977 1.0362 C 0 0 0
+ 1.7667 -3.5986 -0.2885 C 0 0 0
+ 3.4249 2.3640 1.0475 C 0 0 0
+ 1.8425 3.5915 -0.2841 C 0 0 0
+ -2.2367 0.0043 -2.1313 C 0 0 0
+ -1.4105 0.0036 0.1544 C 0 0 0
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+ 2.9109 3.5434 0.6083 C 0 0 0
+ -3.5187 0.0079 -1.6791 C 0 0 0
+ -2.6856 0.0073 0.6264 C 0 0 0
+ -3.7733 0.0122 -0.2836 C 0 0 0
+ -5.0197 0.0157 0.1668 N 0 0 0
+ -5.2174 0.0191 1.2733 N 0 3 0
+ -5.4151 0.0225 2.3798 N 0 5 0
+ 0.1298 -0.9490 0.0000 H 0 0 0
+ 0.2719 -2.4635 0.0000 H 0 0 0
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+ 4.3138 -2.4017 0.0000 H 0 0 0
+ 1.2677 -4.4065 0.0000 H 0 0 0
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+ -2.2378 -0.9453 0.0000 H 0 0 0
+ -1.4095 -0.9460 0.0000 H 0 0 0
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+ 3.4489 4.3258 0.0000 H 0 0 0
+ -3.5281 -0.9416 0.0000 H 0 0 0
+ -2.6891 -0.9423 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
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+ 16 33 1 0
+ 17 34 1 0
+ 18 35 1 0
+ 19 36 1 0
+ 20 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+548-04-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 61 1 V2000
+ 0.7006 0.0812 -0.0011 C 0 0 0
+ -0.7004 0.0824 -0.0034 C 0 0 0
+ 1.4195 1.3426 -0.1389 C 0 0 0
+ 1.4215 -1.1772 0.1448 C 0 0 0
+ -1.4171 1.3448 0.1370 C 0 0 0
+ -1.4236 -1.1750 -0.1468 C 0 0 0
+ 0.6979 2.5572 -0.2336 C 0 0 0
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+ 2.8326 -1.1695 0.2279 C 0 0 0
+ -0.6933 2.5579 0.2348 C 0 0 0
+ -2.8268 1.3423 0.1892 C 0 0 0
+ -0.7123 -2.3952 -0.1861 C 0 0 0
+ -2.8347 -1.1649 -0.2304 C 0 0 0
+ 1.3725 3.6550 -0.7595 C 0 0 0
+ 3.5646 0.0905 0.0613 C 0 0 0
+ 3.4924 2.5188 -0.5377 C 0 0 0
+ 1.3992 -3.5514 0.5836 C 0 0 0
+ 3.5052 -2.3730 0.4749 C 0 0 0
+ -1.3660 3.6556 0.7631 C 0 0 0
+ -3.5643 0.0970 -0.0666 C 0 0 0
+ -3.4880 2.5237 0.5380 C 0 0 0
+ -1.4055 -3.5502 -0.5806 C 0 0 0
+ -3.5095 -2.3675 -0.4754 C 0 0 0
+ 2.7488 3.6506 -0.8576 C 0 0 0
+ 0.6468 4.8214 -1.3853 C 0 0 0
+ 4.7820 0.1020 0.1245 O 0 0 0
+ 4.8454 2.5689 -0.5764 O 0 0 0
+ 2.7811 -3.5412 0.6733 C 0 0 0
+ 0.7421 -4.6769 0.9580 O 0 0 0
+ 4.8588 -2.4092 0.5329 O 0 0 0
+ -2.7423 3.6535 0.8609 C 0 0 0
+ -0.6383 4.8193 1.3912 C 0 0 0
+ -4.7816 0.1110 -0.1307 O 0 0 0
+ -4.8410 2.5763 0.5771 O 0 0 0
+ -2.7874 -3.5375 -0.6710 C 0 0 0
+ -0.7505 -4.6777 -0.9516 O 0 0 0
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+ 3.2412 4.5598 0.0000 H 0 0 0
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+ -0.0901 5.6960 0.0000 H 0 0 0
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+ -3.2954 -4.4382 0.0000 H 0 0 0
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+ -5.8968 -2.4271 0.0000 H 0 0 0
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+ 22 32 2 0
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+ 33 48 1 0
+ 33 49 1 0
+ 33 50 1 0
+ 35 51 1 0
+ 36 52 1 0
+ 37 53 1 0
+ 38 54 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+89837-94-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ -0.3397 0.1471 -0.0084 N 0 0 0
+ 0.5397 -0.7477 0.7480 C 0 0 0
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+ 9 17 1 0
+ 9 18 1 0
+ 9 19 1 0
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+ 11 21 1 0
+ 11 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106-92-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.6964 0.3492 -0.4629 C 0 0 0
+ -3.0456 -0.3670 -0.3761 C 0 0 0
+ -2.5894 0.5306 0.6379 O 0 0 0
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+ 8 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+25834-80-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 46 1 V2000
+ 0.8619 1.0553 0.6026 C 0 0 0
+ 0.0429 0.1511 -0.0451 C 0 0 0
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+ 23 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+118745-15-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 37 1 V2000
+ -0.5599 0.0456 0.0459 C 0 0 0
+ -1.9678 0.1089 0.0121 C 0 0 0
+ 0.1871 1.2416 -0.0121 C 0 0 0
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+ 22 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+94730-48-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 80 85 1 V2000
+ -0.5898 -1.5554 0.1931 C 0 0 0
+ -1.4675 -2.4080 0.8140 C 0 0 0
+ 0.8364 -1.9379 -0.1094 C 0 0 2
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+ 44 80 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+51-79-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.3538 -0.4757 0.0000 O 0 0 0
+ -0.9179 -0.0336 0.0000 C 0 0 0
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+ 3 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+473-90-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.0000 -0.5480 -0.0013 C 0 0 0
+ -1.2917 0.1977 -0.0004 C 0 0 0
+ 1.2917 0.1977 -0.0005 C 0 0 0
+ 0.0000 -1.7561 0.0024 O 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 2 0
+ 3 7 1 0
+ 3 8 2 0
+ 5 9 1 0
+ 7 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+478-45-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.6322 0.8075 -0.0020 C 0 0 0
+ -0.8151 -0.5884 -0.0012 C 0 0 0
+ 0.7315 1.3746 -0.0017 C 0 0 0
+ -1.7440 1.6544 0.0028 C 0 0 0
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+ -6.4688 0.6262 0.0000 H 0 0 0
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+ 20 29 1 0
+ 22 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+17987-99-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ -0.8632 0.7501 0.0052 C 0 0 0
+ -1.4056 -0.5540 -0.0060 C 0 0 0
+ 0.4688 0.9170 0.0059 N 0 3 0
+ -1.7291 1.8561 0.0213 C 0 0 0
+ -0.5634 -1.6347 -0.0165 N 0 3 0
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+ -3.6073 0.3710 0.0053 C 0 0 0
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+ 6 17 1 0
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+ 12 20 1 0
+ 14 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+371-40-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.5085 0.0001 0.0019 C 0 0 0
+ -0.8130 -1.2022 0.0013 C 0 0 0
+ -0.8132 1.2020 0.0014 C 0 0 0
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+ -1.3313 2.1020 0.0000 H 0 0 0
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+ -3.4259 -0.8992 0.0000 H 0 0 0
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+ 7 8 1 0
+ 6 7 2 0
+ 2 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2319-96-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.1296 -0.2487 -0.0021 C 0 0 0
+ -1.5326 -0.6872 -0.0017 C 0 0 0
+ 0.1564 1.1870 -0.0002 C 0 0 0
+ 0.9040 -1.1708 0.0015 C 0 0 0
+ -2.5578 0.2819 0.0005 C 0 0 0
+ -1.8605 -2.0440 -0.0030 C 0 0 0
+ 1.4722 1.6368 -0.0010 C 0 0 0
+ -0.9552 2.1362 0.0020 C 0 0 0
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+ -2.2306 1.7039 0.0019 C 0 0 0
+ -3.8955 -0.1384 0.0009 C 0 0 0
+ -3.1833 -2.4250 -0.0021 C 0 0 0
+ 2.5185 0.7116 -0.0035 C 0 0 0
+ 3.3051 -1.6339 0.0060 C 0 0 0
+ -3.3484 2.7146 0.0032 C 0 0 0
+ -4.1921 -1.4701 -0.0008 C 0 0 0
+ 3.8645 1.1314 -0.0039 C 0 0 0
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+ 0.6940 -2.1975 0.0000 H 0 0 0
+ -1.1036 -2.7688 0.0000 H 0 0 0
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+ -0.7573 3.1653 0.0000 H 0 0 0
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+ -3.4311 -3.4432 0.0000 H 0 0 0
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+ -2.6456 3.4919 0.0000 H 0 0 0
+ -4.1257 3.4174 0.0000 H 0 0 0
+ -4.0512 1.9373 0.0000 H 0 0 0
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+ 14 26 1 0
+ 15 27 1 0
+ 15 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1822-51-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.3564 0.0039 -1.0016 C 0 0 0
+ -2.4874 -0.0011 0.4025 Cl 0 0 0
+ 0.0652 0.0018 -0.5016 C 0 0 0
+ 0.7344 -1.1901 -0.2705 C 0 0 0
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+ -0.8679 0.8509 0.0000 H 0 0 0
+ -1.8474 0.8495 0.0000 H 0 0 0
+ 0.2525 -2.0409 0.0000 H 0 0 0
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+ 6 4 1 0
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+ 8 6 2 0
+ 7 8 1 0
+ 1 9 1 0
+ 1 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2449-49-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ 0.3365 -0.2296 0.2839 C 0 0 0
+ -1.1184 -0.5436 0.5197 C 0 0 0
+ 0.7738 1.0813 0.3107 C 0 0 0
+ 1.2350 -1.2533 0.0463 C 0 0 0
+ -1.9311 0.6406 0.2110 N 0 0 0
+ -1.5428 -1.7030 -0.3839 C 0 0 0
+ 2.1086 1.3693 0.0943 C 0 0 0
+ 2.5693 -0.9653 -0.1699 C 0 0 0
+ -1.7823 0.8911 -1.2288 C 0 0 0
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+ -2.1345 -0.6716 0.0000 H 0 0 0
+ 0.0903 1.8440 0.0000 H 0 0 0
+ 0.9139 -2.2258 0.0000 H 0 0 0
+ -2.5045 -1.3510 0.0000 H 0 0 0
+ -1.8948 -2.6647 0.0000 H 0 0 0
+ -0.5811 -2.0550 0.0000 H 0 0 0
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+ 3.2531 -1.7277 0.0000 H 0 0 0
+ -0.9018 0.3681 0.0000 H 0 0 0
+ -1.2593 1.7716 0.0000 H 0 0 0
+ -2.6628 1.4141 0.0000 H 0 0 0
+ -3.6014 1.2478 0.0000 H 0 0 0
+ -4.3210 -0.0092 0.0000 H 0 0 0
+ -3.0640 -0.7288 0.0000 H 0 0 0
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+ 8 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+ 10 25 1 0
+ 11 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+127045-41-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ 0.0779 -0.3684 -0.0683 C 0 0 0
+ -1.2938 -0.6316 -0.0774 C 0 0 0
+ 0.5241 0.9609 -0.0163 C 0 0 0
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+ -2.1912 0.4227 -0.0521 C 0 0 0
+ -1.7713 -1.9010 -0.0962 O 0 0 0
+ 1.9754 1.2238 0.0069 C 0 0 0
+ -0.3942 2.0122 0.0113 C 0 0 0
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+ 0.4719 -2.7798 -0.2408 C 0 0 2
+ -3.6714 0.1402 -0.0718 C 0 0 0
+ -1.7450 1.7363 -0.0095 C 0 0 0
+ -0.9098 -2.7022 -0.8998 C 0 0 0
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+ 0.3382 -3.3964 1.1531 C 0 0 0
+ -4.2292 -0.7810 1.0150 C 0 0 0
+ -4.5166 0.7209 1.0637 C 0 0 0
+ -4.2845 0.0656 -1.4046 N 0 0 0
+ -2.6385 2.7494 0.0122 F 0 0 0
+ 4.3286 0.2299 0.0182 C 0 0 0
+ 4.8583 1.4680 0.0784 O 0 0 0
+ 5.0575 -0.7427 -0.0046 O 0 0 0
+ -0.0629 2.9933 0.0000 H 0 0 0
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+ -5.1533 -1.2483 0.0000 H 0 0 0
+ -3.5254 -1.5407 0.0000 H 0 0 0
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+ -5.5493 0.7981 0.0000 H 0 0 0
+ -4.9068 0.8933 0.0000 H 0 0 0
+ -4.6902 -0.8872 0.0000 H 0 0 0
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+ 3 7 1 0
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+ 17 33 1 0
+ 18 34 1 0
+ 18 35 1 0
+ 19 36 1 0
+ 19 37 1 0
+ 22 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+836-30-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ -0.1663 -0.9517 -0.0531 C 0 0 0
+ -1.4904 -1.3966 -0.0827 N 0 0 0
+ 0.4727 -0.7477 1.1637 C 0 0 0
+ 0.5162 -0.7178 -1.2402 C 0 0 0
+ -2.5385 -0.4740 -0.0371 C 0 0 0
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+ -3.8490 -0.9152 0.0948 C 0 0 0
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+ -4.8828 -0.0003 0.1401 C 0 0 0
+ -3.3101 1.7964 -0.0717 C 0 0 0
+ 3.8587 0.4014 0.0369 N 0 3 0
+ -4.6143 1.3534 0.0544 C 0 0 0
+ 4.4542 0.6110 -1.0048 O 0 0 0
+ 4.4174 0.5801 1.1043 O 0 5 0
+ -1.6948 -2.4113 0.0000 H 0 0 0
+ 0.7949 -1.7313 0.0000 H 0 0 0
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+ -4.0545 -1.9297 0.0000 H 0 0 0
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+ -5.8636 -0.3311 0.0000 H 0 0 0
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+ 4 19 1 0
+ 6 20 1 0
+ 7 21 1 0
+ 8 22 1 0
+ 9 23 1 0
+ 11 24 1 0
+ 12 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+94-36-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 2.8907 0.2164 -0.0121 C 0 0 0
+ 1.4464 0.5289 -0.0125 C 0 0 0
+ 3.7564 0.9014 -0.8665 C 0 0 0
+ 3.3964 -0.7612 0.8469 C 0 0 0
+ 0.6158 -0.1322 0.8111 O 0 0 0
+ 1.0099 1.3839 -0.7577 O 0 0 0
+ 5.1039 0.6050 -0.8607 C 0 0 0
+ 4.7456 -1.0476 0.8425 C 0 0 0
+ -0.6158 0.1342 0.8108 O 0 0 0
+ 5.5975 -0.3685 -0.0108 C 0 0 0
+ -1.4464 -0.5290 -0.0112 C 0 0 0
+ -2.8907 -0.2165 -0.0116 C 0 0 0
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+ -3.7564 -0.9035 -0.8643 C 0 0 0
+ -3.3964 0.7632 0.8451 C 0 0 0
+ -5.1039 -0.6071 -0.8593 C 0 0 0
+ -4.7456 1.0496 0.8400 C 0 0 0
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+ -5.6105 -1.2606 0.0000 H 0 0 0
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+ 10 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+ 17 27 1 0
+ 18 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+115066-03-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 41 1 V2000
+ -0.8283 0.1088 -0.0174 C 0 0 0
+ -0.3971 -1.1761 -0.0314 C 0 0 0
+ 0.2421 0.9511 0.0858 N 0 0 0
+ -2.2925 0.4657 -0.1008 C 0 0 0
+ 1.0407 -1.1489 0.0745 C 0 0 0
+ -1.3515 -2.3386 -0.1491 C 0 0 0
+ 1.3980 0.2241 0.1449 C 0 0 0
+ -3.0677 -0.6778 0.2675 O 0 0 0
+ -2.5943 1.6199 0.8572 C 0 0 0
+ -2.6384 0.8803 -1.5324 C 0 0 0
+ 2.0144 -2.1524 0.1127 C 0 0 0
+ -2.7083 -1.7632 -0.5865 C 0 0 0
+ 2.7337 0.6046 0.2524 C 0 0 0
+ -4.0789 1.9796 0.7706 C 0 0 0
+ 3.3216 -1.7474 0.2200 C 0 0 0
+ 3.6748 -0.4096 0.2869 C 0 0 0
+ 3.1358 2.0551 0.3272 C 0 0 0
+ 3.3746 2.5916 -1.0856 C 0 0 0
+ 0.1875 1.9874 0.0000 H 0 0 0
+ -1.8458 -3.2510 0.0000 H 0 0 0
+ -0.4904 -2.9176 0.0000 H 0 0 0
+ -1.5609 1.7145 0.0000 H 0 0 0
+ -2.5184 2.6548 0.0000 H 0 0 0
+ -1.8416 1.5451 0.0000 H 0 0 0
+ -3.3032 1.6771 0.0000 H 0 0 0
+ -3.4352 0.2155 0.0000 H 0 0 0
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+ -3.7427 -1.8456 0.0000 H 0 0 0
+ -2.8745 -2.7875 0.0000 H 0 0 0
+ -3.8345 2.9881 0.0000 H 0 0 0
+ -5.0874 2.2240 0.0000 H 0 0 0
+ -4.3233 0.9711 0.0000 H 0 0 0
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+ 16 34 1 0
+ 17 35 1 0
+ 17 36 1 0
+ 18 37 1 0
+ 18 38 1 0
+ 18 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+22204-53-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -0.8065 0.6863 -0.0614 C 0 0 0
+ -1.0966 -0.6879 -0.2550 C 0 0 0
+ 0.5262 1.1250 -0.1313 C 0 0 0
+ -1.8575 1.5855 0.1910 C 0 0 0
+ -2.4288 -1.1278 -0.1859 C 0 0 0
+ -0.0454 -1.5842 -0.5129 C 0 0 0
+ 1.5187 0.2279 -0.3831 C 0 0 0
+ -3.1371 1.1288 0.2466 C 0 0 0
+ -3.4246 -0.2280 0.0663 C 0 0 0
+ 1.2338 -1.1227 -0.5734 C 0 0 0
+ 2.9470 0.7027 -0.4578 C 0 0 1
+ -4.7130 -0.6549 0.1329 O 0 0 0
+ 3.7657 -0.0005 0.5941 C 0 0 0
+ 3.5172 0.3884 -1.8423 C 0 0 0
+ -5.5157 0.4955 0.4056 C 0 0 0
+ 5.0756 0.2666 0.7146 O 0 0 0
+ 3.2430 -0.8046 1.3289 O 0 0 0
+ 0.7389 2.1303 0.0000 H 0 0 0
+ -1.6711 2.5960 0.0000 H 0 0 0
+ -2.6409 -2.1332 0.0000 H 0 0 0
+ -0.2293 -2.5952 0.0000 H 0 0 0
+ -3.9107 1.8051 0.0000 H 0 0 0
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+ 3.0408 1.7260 0.0000 H 0 0 0
+ 3.0212 -0.5115 0.0000 H 0 0 0
+ 4.4171 -0.1076 0.0000 H 0 0 0
+ 4.0132 1.2883 0.0000 H 0 0 0
+ -4.6730 1.0835 0.0000 H 0 0 0
+ -6.1037 1.3382 0.0000 H 0 0 0
+ -6.3584 -0.0925 0.0000 H 0 0 0
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+ 11 24 1 0
+ 14 25 1 0
+ 14 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+ 15 29 1 0
+ 15 30 1 0
+ 16 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91540-30-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.3578 1.3735 0.9342 C 0 0 0
+ -1.2134 0.0986 0.9820 C 0 0 0
+ -1.3103 1.0473 -0.1354 N 0 0 0
+ 1.0504 1.2612 0.4003 C 0 0 0
+ -0.5938 -1.1883 0.4912 C 0 0 0
+ -2.5095 1.8611 0.1045 C 0 0 0
+ 1.5388 0.0328 -0.0300 C 0 0 0
+ 1.8486 2.3862 0.3431 C 0 0 0
+ 0.7122 -1.1980 0.0146 C 0 0 0
+ -1.3332 -2.3538 0.5189 C 0 0 0
+ -3.5334 1.5738 -0.9632 C 0 0 0
+ 2.8450 -0.0492 -0.5205 C 0 0 0
+ 3.1400 2.2970 -0.1434 C 0 0 0
+ 1.2663 -2.3997 -0.4351 C 0 0 0
+ -0.7779 -3.5390 0.0722 C 0 0 0
+ -4.7099 1.1020 -0.6326 C 0 0 0
+ 3.6352 1.0791 -0.5740 C 0 0 0
+ 0.5208 -3.5589 -0.4041 C 0 0 0
+ -0.4816 2.3572 0.0000 H 0 0 0
+ -2.1675 -0.1709 0.0000 H 0 0 0
+ -1.7779 2.5303 0.0000 H 0 0 0
+ -2.9911 2.7277 0.0000 H 0 0 0
+ 1.4242 3.2822 0.0000 H 0 0 0
+ -2.3226 -2.2908 0.0000 H 0 0 0
+ -3.8523 2.5126 0.0000 H 0 0 0
+ 3.2750 -0.9426 0.0000 H 0 0 0
+ 3.7215 3.1000 0.0000 H 0 0 0
+ 2.2553 -2.4688 0.0000 H 0 0 0
+ -1.3162 -4.3716 0.0000 H 0 0 0
+ -5.4896 1.7144 0.0000 H 0 0 0
+ -4.8504 0.1206 0.0000 H 0 0 0
+ 4.6204 0.9679 0.0000 H 0 0 0
+ 0.9891 -4.4328 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
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+ 12 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+ 16 31 1 0
+ 17 32 1 0
+ 18 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+621-64-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ -0.0902 -0.3077 0.0949 N 0 0 0
+ -1.3137 0.3232 0.5963 C 0 0 0
+ 0.9408 0.5063 -0.5536 C 0 0 0
+ 0.0816 -1.5791 0.2293 N 0 0 0
+ -2.3739 0.3281 -0.5069 C 0 0 0
+ 1.9339 1.0044 0.4983 C 0 0 0
+ 1.0988 -2.1035 -0.1875 O 0 0 0
+ -3.6516 0.9869 0.0167 C 0 0 0
+ 3.0107 1.8545 -0.1791 C 0 0 0
+ -0.5870 0.9713 0.0000 H 0 0 0
+ -1.6584 1.2339 0.0000 H 0 0 0
+ 0.9319 1.4800 0.0000 H 0 0 0
+ 0.0626 0.9269 0.0000 H 0 0 0
+ -3.1006 -0.3200 0.0000 H 0 0 0
+ -2.0292 -0.5826 0.0000 H 0 0 0
+ 1.9428 0.0307 0.0000 H 0 0 0
+ 2.8121 0.5838 0.0000 H 0 0 0
+ -3.2054 1.8523 0.0000 H 0 0 0
+ -4.5170 1.4331 0.0000 H 0 0 0
+ -4.0978 0.1215 0.0000 H 0 0 0
+ 3.6141 1.0903 0.0000 H 0 0 0
+ 3.7749 2.4579 0.0000 H 0 0 0
+ 2.4073 2.6187 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
+ 4 7 2 0
+ 5 8 1 0
+ 6 9 1 0
+ 2 10 1 0
+ 2 11 1 0
+ 3 12 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+486-56-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 0.4739 -0.7080 -0.6629 C 0 0 1
+ -0.9323 -0.3263 -0.2782 C 0 0 0
+ 1.3590 0.4504 -0.4934 N 0 0 0
+ 1.0033 -1.7782 0.3173 C 0 0 0
+ -1.9871 -0.5648 -1.1463 C 0 0 0
+ -1.1877 0.2608 0.9464 C 0 0 0
+ 2.5001 0.1061 0.1279 C 0 0 0
+ 1.0396 1.8075 -0.9432 C 0 0 0
+ 2.4883 -1.3704 0.4573 C 0 0 0
+ -3.2636 -0.1970 -0.7503 C 0 0 0
+ -2.4156 0.5976 1.2901 N 0 0 0
+ 3.4076 0.8682 0.3863 O 0 0 0
+ -3.4415 0.3911 0.4879 C 0 0 0
+ -0.1138 -1.4226 0.0000 H 0 0 0
+ 0.1495 -2.1347 0.0000 H 0 0 0
+ 1.3047 -2.6530 0.0000 H 0 0 0
+ -2.0140 -1.4896 0.0000 H 0 0 0
+ -0.5818 0.9600 0.0000 H 0 0 0
+ 1.9402 2.0195 0.0000 H 0 0 0
+ 0.8276 2.7081 0.0000 H 0 0 0
+ 0.1390 1.5955 0.0000 H 0 0 0
+ 2.6503 -2.2813 0.0000 H 0 0 0
+ 3.4103 -1.2928 0.0000 H 0 0 0
+ -3.9135 -0.8555 0.0000 H 0 0 0
+ -4.2354 0.8662 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 2 0
+ 3 7 1 0
+ 3 8 1 0
+ 4 9 1 0
+ 5 10 2 0
+ 6 11 1 0
+ 7 12 2 0
+ 10 13 1 0
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+ 11 13 2 0
+ 1 14 1 0
+ 4 15 1 0
+ 4 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+25152-84-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ -0.0833 -0.8405 -0.3536 C 0 0 0
+ -1.4158 -0.9281 0.3449 C 0 0 0
+ 0.9871 -0.3866 0.3041 C 0 0 0
+ -2.4343 -0.0527 -0.3879 C 0 0 0
+ 2.2790 -0.3016 -0.3732 C 0 0 0
+ -3.7871 -0.1416 0.3213 C 0 0 0
+ 3.3667 0.1596 0.2952 C 0 0 0
+ -4.8057 0.7338 -0.4116 C 0 0 0
+ 4.6115 0.2414 -0.3574 C 0 0 0
+ -6.1584 0.6448 0.2976 C 0 0 0
+ 5.5848 0.6542 0.2407 O 0 0 0
+ 0.1448 -1.8000 0.0000 H 0 0 0
+ -2.2322 -1.4815 0.0000 H 0 0 0
+ -1.0955 -1.8609 0.0000 H 0 0 0
+ 0.7590 0.5729 0.0000 H 0 0 0
+ -1.6179 0.5007 0.0000 H 0 0 0
+ -2.7545 0.8801 0.0000 H 0 0 0
+ 2.5071 -1.2611 0.0000 H 0 0 0
+ -4.6035 -0.6951 0.0000 H 0 0 0
+ -3.4668 -1.0744 0.0000 H 0 0 0
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+ -3.9894 1.2873 0.0000 H 0 0 0
+ -5.1260 1.6666 0.0000 H 0 0 0
+ 4.8396 -0.7181 0.0000 H 0 0 0
+ -6.2232 1.6289 0.0000 H 0 0 0
+ -7.1425 0.5800 0.0000 H 0 0 0
+ -6.0936 -0.3393 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 2 4 1 0
+ 3 5 1 0
+ 4 6 1 0
+ 5 7 2 0
+ 6 8 1 0
+ 7 9 1 0
+ 8 10 1 0
+ 9 11 2 0
+ 1 12 1 0
+ 2 13 1 0
+ 2 14 1 0
+ 3 15 1 0
+ 4 16 1 0
+ 4 17 1 0
+ 5 18 1 0
+ 6 19 1 0
+ 6 20 1 0
+ 7 21 1 0
+ 8 22 1 0
+ 8 23 1 0
+ 9 24 1 0
+ 10 25 1 0
+ 10 26 1 0
+ 10 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16596-38-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 29 1 V2000
+ 1.0918 -0.2630 -0.6820 C 0 0 0
+ 0.0099 -0.7322 0.1939 N 0 0 0
+ 2.2600 0.2340 0.1719 C 0 0 0
+ -1.2366 -0.6140 -0.5744 C 0 0 0
+ 0.2341 -2.1524 0.4106 N 0 0 0
+ 3.4404 0.5878 -0.7350 C 0 0 0
+ 1.8278 1.4759 0.9541 C 0 0 0
+ -1.9953 0.6367 -0.1262 C 0 0 0
+ -3.2091 0.8493 -1.0330 C 0 0 0
+ -2.4637 0.4583 1.3194 C 0 0 0
+ 1.2033 0.6694 0.0000 H 0 0 0
+ 0.3388 0.2980 0.0000 H 0 0 0
+ 2.5791 -0.6492 0.0000 H 0 0 0
+ -2.1244 -0.9201 0.0000 H 0 0 0
+ -1.1254 -1.5465 0.0000 H 0 0 0
+ -0.4960 -2.7430 0.0000 H 0 0 0
+ 1.1106 -2.4894 0.0000 H 0 0 0
+ 3.7100 -0.3117 0.0000 H 0 0 0
+ 4.3399 0.8574 0.0000 H 0 0 0
+ 3.1708 1.4873 0.0000 H 0 0 0
+ 2.7147 1.7846 0.0000 H 0 0 0
+ 1.5191 2.3628 0.0000 H 0 0 0
+ 0.9409 1.1672 0.0000 H 0 0 0
+ -1.4655 1.4120 0.0000 H 0 0 0
+ -3.0471 1.7743 0.0000 H 0 0 0
+ -4.1341 1.0113 0.0000 H 0 0 0
+ -3.3711 -0.0757 0.0000 H 0 0 0
+ -2.7979 1.3359 0.0000 H 0 0 0
+ -3.3413 0.1241 0.0000 H 0 0 0
+ -2.1295 -0.4193 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 2 4 1 0
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+ 3 6 1 0
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+ 4 8 1 0
+ 8 9 1 0
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+ 1 12 1 0
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+ 7 23 1 0
+ 8 24 1 0
+ 9 25 1 0
+ 9 26 1 0
+ 9 27 1 0
+ 10 28 1 0
+ 10 29 1 0
+ 10 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+480-19-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 37 1 V2000
+ -2.4858 0.4340 0.0678 C 0 0 0
+ -1.8509 -0.7812 -0.2426 C 0 0 0
+ -1.6565 1.6381 0.2351 C 0 0 0
+ -3.8781 0.4840 0.2180 C 0 0 0
+ -0.5090 -0.8218 -0.3797 O 0 0 0
+ -2.6150 -1.9271 -0.4041 C 0 0 0
+ -0.2545 1.4934 0.0705 C 0 0 0
+ -2.1551 2.7191 0.5052 O 0 0 0
+ -4.6218 -0.6701 0.0586 C 0 0 0
+ -4.4917 1.6568 0.5180 O 0 0 0
+ 0.2621 0.2688 -0.2296 C 0 0 0
+ -3.9921 -1.8689 -0.2596 C 0 0 0
+ 0.5674 2.5688 0.2117 O 0 0 0
+ 1.7210 0.1352 -0.3968 C 0 0 0
+ -4.7328 -2.9953 -0.4198 O 0 0 0
+ 2.4925 -0.4411 0.6163 C 0 0 0
+ 2.3351 0.5795 -1.5711 C 0 0 0
+ 3.8593 -0.5637 0.4544 C 0 0 0
+ 3.6990 0.4538 -1.7254 C 0 0 0
+ 4.4656 -0.1133 -0.7169 C 0 0 0
+ 4.6130 -1.1236 1.4382 O 0 0 0
+ 5.8098 -0.2344 -0.8740 O 0 0 0
+ 3.7171 -1.4786 2.4934 C 0 0 0
+ -2.1564 -2.8295 0.0000 H 0 0 0
+ -5.6330 -0.6252 0.0000 H 0 0 0
+ -4.9609 2.5537 0.0000 H 0 0 0
+ 1.1821 3.3730 0.0000 H 0 0 0
+ -5.2890 -3.8411 0.0000 H 0 0 0
+ 2.1307 -1.3865 0.0000 H 0 0 0
+ 2.0678 1.5558 0.0000 H 0 0 0
+ 4.0598 1.3996 0.0000 H 0 0 0
+ 6.8180 -0.3252 0.0000 H 0 0 0
+ 3.3442 -0.5376 0.0000 H 0 0 0
+ 2.7761 -1.8515 0.0000 H 0 0 0
+ 4.0900 -2.4196 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 2 0
+ 4 9 2 0
+ 4 10 1 0
+ 5 11 1 0
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+ 14 16 2 0
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+ 17 19 2 0
+ 18 20 2 0
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+ 20 22 1 0
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+ 6 24 1 0
+ 9 25 1 0
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+ 13 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+ 17 30 1 0
+ 19 31 1 0
+ 22 32 1 0
+ 23 33 1 0
+ 23 34 1 0
+ 23 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+88-21-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.3521 0.1937 0.0034 C 0 0 0
+ 1.1400 -0.9500 0.0006 C 0 0 0
+ 0.9470 1.4403 0.0038 C 0 0 0
+ -1.4044 0.0547 -0.0010 S 0 0 0
+ 2.5247 -0.8359 -0.0018 C 0 0 0
+ 0.5418 -2.2121 0.0006 N 0 0 0
+ 2.3252 1.5503 0.0015 C 0 0 0
+ -1.9726 1.4666 0.0078 O 0 0 0
+ -1.7454 -0.4908 -1.2680 O 0 0 0
+ -1.7502 -0.5084 1.2570 O 0 0 0
+ 3.1129 0.4134 -0.0013 C 0 0 0
+ 0.3591 2.2949 0.0000 H 0 0 0
+ 3.1160 -1.6882 0.0000 H 0 0 0
+ -0.4921 -2.2960 0.0000 H 0 0 0
+ 1.1314 -3.0656 0.0000 H 0 0 0
+ 2.7695 2.4877 0.0000 H 0 0 0
+ -2.3599 2.4289 0.0000 H 0 0 0
+ 4.1467 0.4993 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 4 8 1 0
+ 4 9 2 0
+ 4 10 2 0
+ 5 11 2 0
+ 7 11 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+36519-91-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.7159 -0.2622 0.4914 C 0 0 0
+ -2.1922 -0.4087 0.7562 C 0 0 0
+ -0.1149 0.9780 0.5966 C 0 0 0
+ 0.0379 -1.3696 0.1490 C 0 0 0
+ -2.9667 -0.2069 -0.5478 C 0 0 0
+ 1.2393 1.1129 0.3543 C 0 0 0
+ 1.3918 -1.2360 -0.0934 C 0 0 0
+ -4.4655 -0.3556 -0.2790 C 0 0 0
+ -3.8357 0.9198 -0.4162 O 0 0 0
+ 1.9931 0.0063 0.0066 C 0 0 0
+ 3.6938 0.1749 -0.2979 Cl 0 0 0
+ -2.8268 -1.2255 0.0000 H 0 0 0
+ -1.6921 -1.3142 0.0000 H 0 0 0
+ -0.7070 1.8262 0.0000 H 0 0 0
+ -0.4002 -2.3066 0.0000 H 0 0 0
+ -3.0473 -1.2381 0.0000 H 0 0 0
+ 1.6768 2.0502 0.0000 H 0 0 0
+ 1.9837 -2.0843 0.0000 H 0 0 0
+ -5.4616 -0.0769 0.0000 H 0 0 0
+ -4.5553 -1.3861 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
+ 4 7 2 0
+ 5 8 1 0
+ 5 9 1 0
+ 6 10 2 0
+ 10 11 1 0
+ 7 10 1 0
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+ 2 13 1 0
+ 3 14 1 0
+ 4 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 7 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1634-04-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.4104 0.0266 0.0000 C 0 0 0
+ -0.7544 -0.8012 0.0004 O 0 0 0
+ 0.4083 0.9106 1.2487 C 0 0 0
+ 1.6617 -0.8537 0.0005 C 0 0 0
+ 0.4083 0.9093 -1.2497 C 0 0 0
+ -1.8836 0.0746 0.0000 C 0 0 0
+ 1.4800 0.9131 0.0000 H 0 0 0
+ 0.4058 1.9823 0.0000 H 0 0 0
+ -0.6634 0.9081 0.0000 H 0 0 0
+ 1.0450 -1.7303 0.0000 H 0 0 0
+ 2.5383 -1.4704 0.0000 H 0 0 0
+ 2.2784 0.0229 0.0000 H 0 0 0
+ 1.4800 0.9118 0.0000 H 0 0 0
+ 0.4058 1.9810 0.0000 H 0 0 0
+ -0.6634 0.9068 0.0000 H 0 0 0
+ -1.2268 0.9215 0.0000 H 0 0 0
+ -2.7305 0.7314 0.0000 H 0 0 0
+ -2.5404 -0.7723 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+ 6 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+84-65-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -1.2794 0.7031 -0.0023 C 0 0 0
+ -1.2794 -0.7031 -0.0018 C 0 0 0
+ 0.0000 1.4432 -0.0017 C 0 0 0
+ -2.4887 1.3923 0.0023 C 0 0 0
+ 0.0000 -1.4432 -0.0005 C 0 0 0
+ -2.4887 -1.3923 -0.0019 C 0 0 0
+ 1.2793 0.7032 -0.0005 C 0 0 0
+ 0.0000 2.6582 -0.0027 O 0 0 0
+ -3.6821 0.6914 0.0075 C 0 0 0
+ 1.2794 -0.7031 0.0001 C 0 0 0
+ 0.0000 -2.6582 0.0004 O 0 0 0
+ -3.6821 -0.6914 -0.0025 C 0 0 0
+ 2.4887 1.3923 0.0006 C 0 0 0
+ 2.4887 -1.3923 0.0008 C 0 0 0
+ 3.6821 0.6914 0.0022 C 0 0 0
+ 3.6821 -0.6914 0.0009 C 0 0 0
+ -2.4955 2.4362 0.0000 H 0 0 0
+ -2.4955 -2.4362 0.0000 H 0 0 0
+ -4.5881 1.2100 0.0000 H 0 0 0
+ -4.5881 -1.2100 0.0000 H 0 0 0
+ 2.4956 2.4362 0.0000 H 0 0 0
+ 2.4955 -2.4362 0.0000 H 0 0 0
+ 4.5881 1.2100 0.0000 H 0 0 0
+ 4.5881 -1.2100 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
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+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 2 0
+ 4 9 2 0
+ 5 10 1 0
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+ 6 12 2 0
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+ 7 10 2 0
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+ 4 17 1 0
+ 6 18 1 0
+ 9 19 1 0
+ 12 20 1 0
+ 13 21 1 0
+ 14 22 1 0
+ 15 23 1 0
+ 16 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+119-84-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ -0.3162 0.5611 -0.1044 C 0 0 0
+ -0.5424 -0.7951 0.0509 C 0 0 0
+ 0.9441 1.0584 -0.2467 O 0 0 0
+ -1.3880 1.4461 -0.1233 C 0 0 0
+ 0.5894 -1.7899 0.0875 C 0 0 0
+ -1.8409 -1.2619 0.1810 C 0 0 0
+ 1.9914 0.2290 -0.0483 C 0 0 0
+ -2.6785 0.9744 0.0074 C 0 0 0
+ 1.8382 -1.1885 -0.5636 C 0 0 0
+ -2.9041 -0.3812 0.1618 C 0 0 0
+ 2.9976 0.5975 0.5102 O 0 0 0
+ -1.2133 2.4643 0.0000 H 0 0 0
+ -0.1899 -2.4680 0.0000 H 0 0 0
+ 1.1576 -2.6526 0.0000 H 0 0 0
+ -2.0191 -2.2795 0.0000 H 0 0 0
+ -3.4735 1.6341 0.0000 H 0 0 0
+ 2.1071 -2.1859 0.0000 H 0 0 0
+ 2.8681 -1.1082 0.0000 H 0 0 0
+ -3.8720 -0.7423 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 4 8 2 0
+ 5 9 1 0
+ 6 10 2 0
+ 7 11 2 0
+ 7 9 1 0
+ 8 10 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+67809-14-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ -0.0115 -0.0146 -0.0009 N 0 0 0
+ -1.1813 0.6547 0.0011 C 0 0 0
+ 1.1032 0.6347 0.0009 N 0 0 0
+ -0.0058 -1.4796 0.0009 C 0 0 0
+ -2.2253 0.0465 -0.0006 O 0 0 0
+ 2.1604 0.0298 -0.0009 O 0 0 0
+ -1.1851 1.6222 0.0000 H 0 0 0
+ -0.9733 -1.4834 0.0000 H 0 0 0
+ -0.0020 -2.4471 0.0000 H 0 0 0
+ 0.9617 -1.4758 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 2 0
+ 2 7 1 0
+ 4 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+24634-61-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 15 1 V2000
+ -2.7036 -0.6469 -0.4890 C 0 0 0
+ -3.6417 0.0792 0.1839 C 0 0 0
+ -1.4723 -0.9233 0.1101 C 0 0 0
+ -4.8892 0.3592 -0.4231 C 0 0 0
+ -0.5484 -1.6384 -0.5525 O 0 0 0
+ -1.2122 -0.4739 1.3490 O 0 0 0
+ -5.8096 1.0717 0.2371 C 0 0 0
+ -7.1379 1.3698 -0.4093 C 0 0 0
+ 8.6005 0.4621 -0.0831 K 0 3 0
+ -3.0824 -1.4520 0.0000 H 0 0 0
+ -3.2629 0.8843 0.0000 H 0 0 0
+ -5.2680 -0.4458 0.0000 H 0 0 0
+ -5.4308 1.8768 0.0000 H 0 0 0
+ -6.9431 2.2379 0.0000 H 0 0 0
+ -8.0060 1.5646 0.0000 H 0 0 0
+ -7.3327 0.5017 0.0000 H 0 0 0
+ -0.7665 0.2961 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 2 4 1 0
+ 3 5 2 0
+ 3 6 1 0
+ 4 7 2 0
+ 7 8 1 0
+ 1 10 1 0
+ 2 11 1 0
+ 4 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+ 6 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+127-00-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 1.0665 0.0791 -0.3445 C 0 0 0
+ -0.0852 0.8258 0.3314 C 0 0 0
+ 2.3879 0.7793 -0.0207 C 0 0 0
+ 1.1097 -1.2658 0.1365 O 0 0 0
+ -1.6423 0.0007 -0.0502 Cl 0 0 0
+ 0.1299 -0.4495 0.0000 H 0 0 0
+ 0.6437 1.6167 0.0000 H 0 0 0
+ -0.7418 1.6776 0.0000 H 0 0 0
+ 2.8915 -0.1710 0.0000 H 0 0 0
+ 3.3382 1.2829 0.0000 H 0 0 0
+ 1.8843 1.7296 0.0000 H 0 0 0
+ 1.1442 -2.3408 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+180913-77-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.1517 0.0340 0.1695 C 0 0 0
+ -1.3751 0.8418 0.0260 C 0 0 0
+ 1.0170 0.6262 0.2932 C 0 0 0
+ -0.2372 -1.4364 0.1808 C 0 0 0
+ -2.6833 0.1790 -0.1124 C 0 0 0
+ -1.2994 2.1556 0.0219 C 0 0 0
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+ 1.1018 2.0967 0.2884 C 0 0 0
+ -1.5460 -2.0991 0.0481 C 0 0 0
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+ -2.7680 -1.2915 -0.1080 C 0 0 0
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+ -2.5228 2.9634 -0.1214 C 0 0 0
+ 2.1646 -1.4954 0.4411 C 0 0 0
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+ -1.6159 -3.3031 0.0567 O 0 0 0
+ -3.8391 -1.8342 -0.2212 O 0 0 0
+ -3.6916 2.3713 -0.2440 C 0 0 0
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+ 0.0717 3.9152 0.0000 H 0 0 0
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+ 13 26 1 0
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+ 15 28 1 0
+ 16 29 1 0
+ 19 30 1 0
+ 21 31 1 0
+ 21 32 1 0
+ 21 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+581-89-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -1.0067 0.5561 -0.0026 C 0 0 0
+ -1.3988 -0.8061 -0.0012 C 0 0 0
+ 0.3606 0.8794 -0.0020 C 0 0 0
+ -1.9933 1.5571 0.0014 C 0 0 0
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+ -3.6938 -0.1330 -0.0037 C 0 0 0
+ 2.7278 0.2274 0.0000 N 0 3 0
+ 3.5654 -0.6568 0.0016 O 0 0 0
+ 3.0747 1.3949 -0.0016 O 0 5 0
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+ -1.7186 2.5655 0.0000 H 0 0 0
+ -0.6872 -2.8150 0.0000 H 0 0 0
+ -3.0701 -2.1293 0.0000 H 0 0 0
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+ 8 10 1 0
+ 3 14 1 0
+ 4 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1709-39-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ 1.0324 -0.3580 -0.7486 S 0 0 0
+ -0.6747 -0.2353 -0.3298 C 0 0 0
+ 1.8911 0.4010 0.4467 N 0 0 0
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+ -2.6087 -1.1301 0.7624 C 0 0 0
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+ -3.3555 -0.0427 0.3278 C 0 0 0
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+ -0.9157 1.7181 0.0000 H 0 0 0
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+ 12 24 1 0
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+ 12 26 1 0
+ 13 27 1 0
+ 13 28 1 0
+ 13 29 1 0
+ 15 30 1 0
+ 15 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+17024-17-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.3793 -0.8447 -0.0310 C 0 0 0
+ -0.6757 0.0952 -0.0032 C 0 0 0
+ 1.7604 -0.3543 -0.0005 C 0 0 0
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+ -1.2110 -2.6250 -0.1022 C 0 0 0
+ -2.2512 -1.7037 -0.0862 C 0 0 0
+ -3.1215 0.6018 -0.0031 N 0 3 0
+ 0.8853 1.9292 0.0820 C 0 0 0
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+ 4.1185 -0.7323 0.0053 C 0 0 0
+ -4.0576 0.4253 0.7558 O 0 0 0
+ -3.1082 1.5728 -0.7384 O 0 5 0
+ 4.3434 0.6382 0.0596 C 0 0 0
+ 0.8662 -2.9110 0.0000 H 0 0 0
+ -1.1727 2.1669 0.0000 H 0 0 0
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+ -1.4268 -3.6487 0.0000 H 0 0 0
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+ 9 21 1 0
+ 10 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 17 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+67-47-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 1.0843 -0.0639 -0.2831 C 0 0 0
+ 0.0350 -0.8849 -0.1549 O 0 0 0
+ 0.6505 1.2169 -0.2429 C 0 0 0
+ 2.5192 -0.4968 -0.4403 C 0 0 0
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+ -0.7408 1.1790 -0.0813 C 0 0 0
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+ -2.4026 -0.6646 0.1259 C 0 0 0
+ -3.3428 0.0972 0.2289 O 0 0 0
+ 1.2303 2.0491 0.0000 H 0 0 0
+ 2.0139 -1.3761 0.0000 H 0 0 0
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+ -2.5589 -1.6667 0.0000 H 0 0 0
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+ 4 11 1 0
+ 4 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6344-63-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 0.3969 -0.6808 -0.0012 C 0 0 0
+ -1.0714 -0.4646 -0.0008 C 0 0 0
+ 1.0462 0.5495 -0.0003 C 0 0 0
+ 1.1522 -1.8552 0.0029 C 0 0 0
+ -1.3389 0.9014 0.0004 C 0 0 0
+ -2.1336 -1.3707 -0.0014 C 0 0 0
+ -0.0138 1.6235 0.0008 C 0 0 0
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+ -2.6412 1.3546 0.0010 C 0 0 0
+ -3.4330 -0.9084 -0.0007 C 0 0 0
+ 3.1730 -0.5683 -0.0017 C 0 0 0
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+ -3.6890 0.4512 0.0005 C 0 0 0
+ 0.6736 -2.7821 0.0000 H 0 0 0
+ -1.9446 -2.3966 0.0000 H 0 0 0
+ 0.7937 2.2839 0.0000 H 0 0 0
+ -0.5961 2.4890 0.0000 H 0 0 0
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+ -2.8365 2.3793 0.0000 H 0 0 0
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+ 13 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+924-42-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.5335 0.0443 -0.1311 C 0 0 0
+ -0.5722 0.8033 -0.2650 N 0 0 0
+ 1.8271 0.6761 0.1713 C 0 0 0
+ 0.4609 -1.1633 -0.2554 O 0 0 0
+ -1.8604 0.1741 -0.5662 C 0 0 0
+ 2.9182 -0.0729 0.3034 C 0 0 0
+ -2.5258 -0.1569 0.6544 O 0 0 0
+ -0.4987 1.7998 0.0000 H 0 0 0
+ 1.9006 1.6726 0.0000 H 0 0 0
+ -1.7937 1.1711 0.0000 H 0 0 0
+ -2.6918 0.7284 0.0000 H 0 0 0
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+ 3 6 2 0
+ 5 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5392-40-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ -1.3791 -0.7995 -0.2145 C 0 0 0
+ 0.0372 -0.9225 -0.7145 C 0 0 0
+ -2.0245 0.3641 -0.3178 C 0 0 0
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+ -0.4077 -1.8047 0.0000 H 0 0 0
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+ 10 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+ 11 25 1 0
+ 11 26 1 0
+ 11 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+20268-52-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ 0.6722 0.4382 0.0035 C 0 0 0
+ 0.0452 -0.8842 0.0012 C 0 0 0
+ 2.1400 0.5216 0.0022 C 0 0 0
+ -0.1054 1.5846 0.0012 C 0 0 0
+ -1.3418 -0.9998 0.0018 C 0 0 0
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+ -4.0151 -0.8582 0.0000 H 0 0 0
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+ 17 28 1 0
+ 18 29 1 0
+ 19 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+93673-31-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 38 1 V2000
+ 1.1909 0.9823 0.1672 C 0 0 0
+ 1.8883 -0.2099 0.1086 C 0 0 0
+ 2.2037 2.0965 0.2729 C 0 0 0
+ -0.1973 0.9261 0.1262 C 0 0 0
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+ 1.2428 -1.5090 0.0026 C 0 0 0
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+ -0.9976 2.1469 0.1826 C 0 0 0
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+ -2.3425 -0.3936 -0.0156 C 0 0 0
+ -2.3423 2.0928 0.1439 C 0 0 0
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+ -3.0382 -1.6001 -0.1115 C 0 0 0
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+ 16 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+ 21 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7251-61-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ -0.2202 0.6278 -0.0029 C 0 0 0
+ -0.4600 -0.7697 -0.0009 C 0 0 0
+ 1.0376 1.0818 -0.0023 N 0 0 0
+ -1.3121 1.5135 0.0005 C 0 0 0
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+ -2.5802 1.0207 0.0056 C 0 0 0
+ 1.8011 -1.1465 0.0019 C 0 0 0
+ -2.8160 -0.3534 -0.0029 C 0 0 0
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+ -1.9741 -2.2563 0.0000 H 0 0 0
+ -3.3802 1.6743 0.0000 H 0 0 0
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+ 8 14 1 0
+ 9 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+60-11-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 0.6044 0.3766 -0.0011 C 0 0 0
+ -0.7465 0.5678 -0.0013 N 0 0 0
+ 1.4685 1.4769 -0.0011 C 0 0 0
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+ 16 31 1 0
+ 17 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+32954-58-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ 1.6713 0.1501 0.0047 C 0 0 0
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+ 11 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+15254-64-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 1.0844 -0.2273 -0.0013 C 0 0 0
+ -0.3802 -0.1674 -0.0009 C 0 0 0
+ 1.8131 0.9834 -0.0007 C 0 0 0
+ 1.7664 -1.4455 0.0036 C 0 0 0
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+ 16 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+127-19-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 0.6420 -0.0028 -0.0016 C 0 0 0
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+ 6 14 1 0
+ 6 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16090-02-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+104109 1 V2000
+ 5.7482 -4.0137 1.0487 C 0 0 0
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+ 42104 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3096-62-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.7105 -0.0308 -0.0021 C 0 0 0
+ -0.4861 -0.7368 -0.0010 C 0 0 0
+ 0.6938 1.3580 -0.0017 C 0 0 0
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+ -0.5115 2.0326 -0.0001 C 0 0 0
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+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109-02-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.0767 0.0001 -0.3741 N 0 0 0
+ -0.3870 -1.1782 0.1676 C 0 0 0
+ -0.3870 1.1782 0.1679 C 0 0 0
+ -2.4282 0.0000 0.2017 C 0 0 0
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+ -1.3453 -1.5386 0.0000 H 0 0 0
+ -0.1937 -2.1836 0.0000 H 0 0 0
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+ 5 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 6 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+54-91-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 32 1 V2000
+ -1.2914 1.3481 -0.4478 N 0 0 0
+ -2.6297 1.3481 -0.2883 C 0 0 0
+ -0.5487 2.6131 -0.5364 C 0 0 0
+ -0.5480 0.0830 -0.5300 C 0 0 0
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+ -3.2319 2.3984 -0.2167 O 0 0 0
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+ -4.8716 0.3226 -0.0212 C 0 0 0
+ 1.2914 1.3481 0.4467 N 0 0 0
+ -5.8477 -1.3799 0.0953 Br 0 0 0
+ 2.6297 1.3481 0.2873 C 0 0 0
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+ 3.2318 2.3984 0.2154 O 0 0 0
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+ 15 31 1 0
+ 15 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-22-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 1.2179 0.1914 -0.0855 C 0 0 0
+ -0.0175 0.6264 -0.4404 O 0 0 0
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+ 1.8673 0.7824 0.8961 C 0 0 0
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+ -2.4817 0.4934 -0.3527 C 0 0 0
+ -0.9912 -0.9944 0.7043 O 0 0 0
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+ 6 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+8065-41-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 45 1 V2000
+ -9.1380 0.8852 -0.0337 C 0 0 0
+ -10.0268 -0.1020 0.4125 C 0 0 0
+ -7.8708 0.5195 -0.5059 C 0 0 0
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+ 18 41 1 0
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+ 21 46 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+129-15-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ 0.5705 -0.1962 -0.0756 C 0 0 0
+ 0.0090 -1.4867 -0.0488 C 0 0 0
+ 1.9472 -0.0406 0.0409 C 0 0 0
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+ 13 22 1 0
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+ 14 24 1 0
+ 14 25 1 0
+ 17 26 1 0
+ 18 27 1 0
+ 19 28 1 0
+ 20 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+141-97-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 0.8594 -0.9876 0.0000 C 0 0 0
+ -0.3151 -0.0433 0.0000 C 0 0 0
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+ 6 12 1 0
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+ 9 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+17057-98-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ 0.4243 -0.8352 0.0111 C 0 0 0
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+ 15 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98-47-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.6402 0.4267 0.0317 C 0 0 0
+ -0.4996 -0.3551 0.0275 C 0 0 0
+ 0.5332 1.8049 0.0066 C 0 0 0
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+ 7 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+74407-29-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ 1.9105 0.1871 -0.4116 C 0 0 0
+ 0.5893 -0.1238 0.2433 C 0 0 0
+ 3.2629 -0.2815 0.7029 S 0 0 0
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+ -1.8470 -0.1602 0.2328 C 0 0 2
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+ 14 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+602-01-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 0.5548 -0.1433 -0.0025 C 0 0 0
+ -0.4247 0.8324 -0.0004 C 0 0 0
+ 1.8892 0.2170 -0.0023 C 0 0 0
+ 0.1745 -1.5738 0.0013 N 0 3 0
+ -1.8537 0.4465 -0.0006 N 0 3 0
+ -0.0696 2.1682 0.0014 C 0 0 0
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+ -2.7166 1.3061 0.0012 O 0 0 0
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+ 8 18 1 0
+ 13 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+41267-76-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
+ 1.5250 -0.0401 -0.1403 C 0 0 0
+ 0.4146 -0.8895 -0.2199 C 0 0 0
+ 1.3148 1.3268 -0.0028 C 0 0 0
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+ -1.0610 0.9836 0.0597 C 0 0 0
+ -1.9396 -1.2208 -0.1950 O 0 0 0
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+ -2.4233 1.5015 0.1846 C 0 0 0
+ -3.1921 -0.7507 -0.0871 C 0 0 0
+ -3.4552 0.6202 0.1076 C 0 0 0
+ -2.6758 2.9724 0.3933 C 0 0 0
+ -4.1260 -1.5292 -0.1604 O 0 0 0
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+ -2.8521 3.9995 0.0000 H 0 0 0
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+ 18 34 1 0
+ 18 35 1 0
+ 18 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+101-05-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ 0.4170 0.4972 0.0898 C 0 0 0
+ -0.8997 0.9100 0.1472 N 0 0 0
+ 0.7086 -0.8004 0.0755 N 0 0 0
+ 1.3961 1.3966 0.0431 N 0 0 0
+ -1.9319 -0.0302 0.0592 C 0 0 0
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+ -4.2711 -0.5396 -0.1022 C 0 0 0
+ -3.6277 2.0873 0.0007 Cl 0 0 0
+ -2.6593 -2.3128 -0.0462 C 0 0 0
+ -3.9739 -1.8903 -0.1147 C 0 0 0
+ -1.1230 1.9205 0.0000 H 0 0 0
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+ 9 18 1 0
+ 13 19 1 0
+ 15 20 1 0
+ 16 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100986-85-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 51 1 V2000
+ 0.0078 -1.1189 -0.1294 C 0 0 0
+ -1.3400 -0.8333 -0.3320 C 0 0 0
+ 0.8421 -0.1407 0.4397 C 0 0 0
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+ -1.8321 0.4214 0.0145 C 0 0 0
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+ -0.3732 -3.3157 -1.1455 C 0 0 2
+ -3.1809 0.7161 -0.1938 N 0 0 0
+ -0.9922 1.3874 0.5681 C 0 0 0
+ -1.4951 -2.5238 -1.8266 C 0 0 0
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+ -0.9740 -4.2457 -0.0896 C 0 0 0
+ -3.2251 1.9046 -1.0545 C 0 0 0
+ -3.7322 1.1120 1.1080 C 0 0 0
+ -1.4880 2.6011 0.8943 F 0 0 0
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+ -4.6743 2.3610 -1.2271 C 0 0 0
+ -5.1814 1.5683 0.9354 C 0 0 0
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+ 27 49 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1211-40-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ -0.1421 0.0000 -0.0016 C 0 0 0
+ -1.6255 0.0002 -0.0016 C 0 0 0
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+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3695-86-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 0.6857 0.0533 -0.0006 C 0 0 0
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+ 13 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78-79-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.5072 -0.0501 -0.0018 C 0 0 0
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+ 5 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+71-43-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ 0.0691 -1.3806 0.0000 C 0 0 0
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+ 6 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+67508-87-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 73 77 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5397-31-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 37 1 V2000
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+ 13 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+82-39-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -0.9591 0.0608 -0.0028 C 0 0 0
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+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+152-84-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 64 68 1 V2000
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+ 38 64 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100-25-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -1.3823 0.0001 -0.0008 C 0 0 0
+ -2.8625 0.0001 -0.0009 N 0 3 0
+ -0.6913 1.1970 0.0006 C 0 0 0
+ -0.6911 -1.1973 0.0035 C 0 0 0
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+ 10 12 1 0
+ 8 9 1 0
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+ 4 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13024-49-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 1.4094 -0.0001 0.4050 C 0 0 0
+ -0.0701 0.0000 0.6918 C 0 0 0
+ 2.0868 1.1986 0.2737 C 0 0 0
+ 2.0876 -1.1984 0.2795 C 0 0 0
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+ -3.0030 1.1971 -0.2091 C 0 0 0
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+ 15 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+192-65-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 43 1 V2000
+ 0.1889 -0.4561 -0.0030 C 0 0 0
+ -0.9944 -1.2255 -0.0021 C 0 0 0
+ 0.1215 1.0045 -0.0021 C 0 0 0
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+ 24 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+23564-05-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 36 1 V2000
+ 0.6187 -1.4040 0.3761 C 0 0 0
+ -0.5946 -1.3692 -0.3104 C 0 0 0
+ 1.2472 -0.2103 0.7525 N 0 0 0
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+ -1.2117 -2.5551 -0.6803 C 0 0 0
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+ 0.5737 -3.8011 0.3226 C 0 0 0
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+ -0.6239 -3.7665 -0.3683 C 0 0 0
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+ -3.0595 1.2550 -0.6191 N 0 0 0
+ -3.2528 -0.9637 0.8282 S 0 0 0
+ 4.3361 1.4893 0.2181 C 0 0 0
+ -4.3140 1.5232 -0.2060 C 0 0 0
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+ -4.9301 2.6491 -0.6119 O 0 0 0
+ -4.8889 0.7488 0.5326 O 0 0 0
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+ -6.2816 2.9380 -0.1668 C 0 0 0
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+ 22 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97672-08-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ 0.1165 -0.8459 -0.3042 C 0 0 0
+ -1.1399 -0.3249 0.0463 C 0 0 0
+ 0.9751 0.3122 -0.5933 C 0 0 0
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+ 0.2337 1.4114 -0.4125 C 0 0 0
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+ -0.7220 -3.0706 0.0036 C 0 0 0
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+ -1.9584 -2.5551 0.3588 C 0 0 0
+ 3.2818 0.2985 0.1784 C 0 0 0
+ -1.8078 3.0855 0.1292 O 0 0 0
+ 3.9459 0.3212 1.0998 N 0 0 0
+ 1.2540 -2.5894 0.0000 H 0 0 0
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+ 11 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3958-57-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -3.1639 0.7826 0.0536 N 0 3 0
+ -4.2384 0.4311 0.5068 O 0 5 0
+ -3.0056 1.9323 -0.3162 O 0 0 0
+ -2.0485 -0.1857 -0.0420 C 0 0 0
+ -0.8292 0.2132 -0.5563 C 0 0 0
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+ -1.1831 -2.3920 0.2990 C 0 0 0
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+ 0.0350 -1.9943 -0.2203 C 0 0 0
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+ 9 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+104145-44-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 46 1 V2000
+ -1.1358 -0.6253 -0.0021 C 0 0 0
+ -2.5401 -0.7016 -0.0025 C 0 0 0
+ -0.5325 0.6448 -0.0003 C 0 0 0
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+ -1.2732 1.7387 0.0015 N 0 0 0
+ -1.6613 -2.8280 0.0039 C 0 0 0
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+ -2.8683 -5.9458 0.0000 H 0 0 0
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+ 28 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+736-31-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ -4.6158 -0.0423 0.0031 C 0 0 0
+ -4.0724 -1.3147 0.0011 C 0 0 0
+ -3.7916 1.0696 0.0040 C 0 0 0
+ -6.0860 0.1307 -0.0018 N 0 3 0
+ -2.7033 -1.4836 -0.0001 C 0 0 0
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+ -6.8140 -0.8458 -0.0077 O 0 5 0
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+ -0.4012 -0.5381 0.0001 C 0 0 0
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+ 2.4212 -0.9162 0.0043 C 0 0 0
+ 4.0724 1.3147 0.0004 C 0 0 0
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+ 6.8140 0.8458 -0.0013 O 0 5 0
+ -4.6962 -2.1439 0.0000 H 0 0 0
+ -4.2059 2.0210 0.0000 H 0 0 0
+ -2.2970 -2.4385 0.0000 H 0 0 0
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+ 15 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+10312-83-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.1268 -0.4790 0.2741 C 0 0 0
+ -1.1982 0.2287 0.3951 C 0 0 0
+ 1.1437 0.4678 -0.0600 O 0 0 0
+ -2.1178 -0.0846 -0.3222 O 0 0 0
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+ 1 2 1 0
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+ 2 4 2 0
+ 3 5 1 0
+ 1 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+933-88-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.2811 0.2561 -0.1702 C 0 0 0
+ 0.9387 -0.9770 -0.1476 C 0 0 0
+ 1.0033 1.4300 0.0647 C 0 0 0
+ -1.1647 0.3191 -0.4460 C 0 0 0
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+ 5 10 2 0
+ 7 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6164-98-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ -0.3508 -0.1975 0.0040 C 0 0 0
+ 0.5216 -1.2862 0.0023 C 0 0 0
+ 0.1617 1.1005 0.0035 C 0 0 0
+ -1.7076 -0.4022 0.0004 N 0 0 0
+ 1.8850 -1.0742 0.0001 C 0 0 0
+ -0.0241 -2.6909 0.0022 C 0 0 0
+ 1.5266 1.3001 0.0014 C 0 0 0
+ -2.5196 0.6158 0.0021 C 0 0 0
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+ -3.8725 0.4117 -0.0015 N 0 0 0
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+ -4.7860 1.5570 0.0004 C 0 0 0
+ -4.4075 -0.9521 -0.0071 C 0 0 0
+ -0.4832 1.9146 0.0000 H 0 0 0
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+ -0.9922 -2.3148 0.0000 H 0 0 0
+ -0.4002 -3.6590 0.0000 H 0 0 0
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+ -2.1403 1.5826 0.0000 H 0 0 0
+ -3.9741 2.2046 0.0000 H 0 0 0
+ -5.4336 2.3689 0.0000 H 0 0 0
+ -5.5979 0.9094 0.0000 H 0 0 0
+ -5.3744 -0.5728 0.0000 H 0 0 0
+ -4.7868 -1.9190 0.0000 H 0 0 0
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+ 7 19 1 0
+ 8 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+ 13 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3491-12-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 40 1 V2000
+ -1.0780 -0.8678 -0.0371 C 0 0 0
+ -2.1364 -1.7202 -0.0778 O 0 0 0
+ -0.5863 -0.4300 1.1843 C 0 0 0
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+ -4.2989 1.2058 -0.1111 C 0 0 0
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+ -5.5461 0.6065 0.0041 C 0 0 0
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+ 19 35 1 0
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+ 22 37 1 0
+ 22 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+86780-90-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 49 1 V2000
+ -0.7092 -0.3709 -0.3601 C 0 0 0
+ -0.4667 0.7133 0.6580 C 0 0 0
+ 0.3827 -1.3986 -0.2672 C 0 0 0
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+ 27 47 1 0
+ 27 48 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+82085-94-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 46 1 V2000
+ -1.4762 -0.2914 0.5865 C 0 0 0
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+ -0.1192 0.0395 0.6509 C 0 0 0
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+ 22 46 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4337-51-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -0.5461 0.6434 0.0035 C 0 0 0
+ -1.0546 -0.6737 0.0016 C 0 0 0
+ 0.8105 0.9007 0.0031 C 0 0 0
+ -2.0042 1.6504 -0.0009 S 0 0 0
+ -2.5118 -0.7253 0.0026 C 0 0 0
+ -0.1127 -1.7246 -0.0008 C 0 0 0
+ 1.7005 -0.1539 0.0007 C 0 0 0
+ -3.1976 0.4291 -0.0050 N 0 0 0
+ -3.0958 -1.7952 0.0011 O 0 0 0
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+ 8 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88321-09-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 54 1 V2000
+ -2.9190 0.7665 -0.8838 C 0 0 2
+ -2.9645 -0.7596 -0.9838 C 0 0 2
+ -3.2576 0.0890 -2.0956 O 0 0 0
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+ -5.0288 -1.8928 -1.0627 O 0 0 0
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+ 24 54 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2107-76-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -1.2029 -2.7811 0.0013 C 0 0 0
+ -1.2185 -1.2742 0.0025 C 0 0 0
+ -0.0051 -0.5400 0.0015 C 0 0 0
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+ 10 20 1 0
+ 11 21 1 0
+ 14 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3731-39-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ 0.7968 0.4955 -0.0013 C 0 0 0
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+ 1.7022 1.5626 -0.0014 C 0 0 0
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+ 15 28 1 0
+ 16 29 1 0
+ 16 30 1 0
+ 16 31 1 0
+ 17 32 1 0
+ 17 33 1 0
+ 17 34 1 0
+ 18 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5003-48-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 39 1 V2000
+ -2.5610 0.8347 0.2397 C 0 0 0
+ -3.5253 -0.1554 0.4736 C 0 0 0
+ -1.1303 0.4811 0.1973 C 0 0 0
+ -2.9641 2.1579 0.0412 C 0 0 0
+ -4.8681 0.1885 0.5109 C 0 0 0
+ -3.1465 -1.4448 0.6622 O 0 0 0
+ -0.2066 1.4360 -0.0278 O 0 0 0
+ -0.7841 -0.6715 0.3654 O 0 0 0
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+ -5.2523 1.5009 0.3183 C 0 0 0
+ -3.1104 -2.2932 -0.3784 C 0 0 0
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+ 18 34 1 0
+ 20 35 1 0
+ 22 36 1 0
+ 22 37 1 0
+ 22 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+107673-66-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ 1.2423 0.2357 -0.0033 C 0 0 0
+ 0.1413 1.0789 -0.0032 C 0 0 0
+ 2.5735 0.6606 -0.0018 C 0 0 0
+ 1.1843 -1.2169 0.0013 C 0 0 0
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+ 1.6936 2.8989 -0.0027 C 0 0 0
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+ -2.4781 -1.6710 -0.0077 C 0 0 0
+ -3.5840 0.5471 0.0021 C 0 0 0
+ 5.4546 -1.6541 0.0036 O 0 0 0
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+ -3.6513 -0.9164 -0.0034 C 0 0 0
+ -4.7852 1.2820 0.0086 C 0 0 0
+ -4.9182 -1.5361 -0.0047 C 0 0 0
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+ -2.5280 -2.7160 0.0000 H 0 0 0
+ -4.7626 2.3280 0.0000 H 0 0 0
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+ 13 29 1 0
+ 15 30 1 0
+ 20 31 1 0
+ 21 32 1 0
+ 22 33 1 0
+ 23 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+185-70-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.6988 0.0000 -0.2164 C 0 0 0
+ -2.2016 0.0000 -0.4875 C 0 0 0
+ -1.6613 0.0000 0.8360 O 0 0 0
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+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 7 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7083-63-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 0.8248 -0.2531 -0.0013 C 0 0 0
+ -0.6528 -0.1286 -0.0006 C 0 0 0
+ 1.3971 1.0163 -0.0010 C 0 0 0
+ 1.6528 -1.3778 0.0030 C 0 0 0
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+ -2.3338 1.5886 0.0010 C 0 0 0
+ -2.9932 -0.7167 0.0002 C 0 0 0
+ -1.3260 -2.4570 -0.0018 N 0 0 0
+ 3.5824 0.0417 -0.0011 C 0 0 0
+ -3.3267 0.6241 0.0010 C 0 0 0
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+ -0.3634 2.8474 0.0000 H 0 0 0
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+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109-57-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 0.2815 -0.7578 0.1170 N 0 0 0
+ -1.0425 -0.5428 -0.0151 C 0 0 0
+ 1.1986 0.3773 0.2462 C 0 0 0
+ -1.8862 -1.5871 -0.1340 N 0 0 0
+ -1.6525 1.0567 -0.0320 S 0 0 0
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+ 1 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+83-44-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 68 71 1 V2000
+ 1.3908 -1.1296 -0.2238 C 0 0 1
+ 0.1834 -0.8580 0.6534 C 0 0 1
+ 2.1948 0.1770 -0.3105 C 0 0 1
+ 2.2680 -2.2168 0.3991 C 0 0 0
+ -0.6897 0.1857 -0.0945 C 0 0 1
+ -0.7983 -2.0241 0.8128 C 0 0 0
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+ 25 67 1 0
+ 27 68 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+19077-98-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 34 1 V2000
+ 0.0837 -1.0157 0.0621 C 0 0 0
+ -1.4909 -1.7294 -0.2784 S 0 0 0
+ 0.8305 -1.4709 1.1334 C 0 0 0
+ 0.5724 -0.0057 -0.7457 C 0 0 0
+ -2.6215 -0.8580 0.5611 N 0 0 0
+ -1.7442 -1.4684 -1.6521 O 0 0 0
+ -1.4699 -3.0162 0.3240 O 0 0 0
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+ -3.7258 1.2276 1.0237 C 0 0 0
+ -2.0090 1.0950 -0.5882 N 0 0 0
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+ 19 31 1 0
+ 19 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+183249-37-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ -0.2432 -0.3151 -0.0021 C 0 0 0
+ -1.3934 0.5008 -0.0010 C 0 0 0
+ 1.1011 0.2634 -0.0008 C 0 0 0
+ -0.3790 -1.7195 0.0017 C 0 0 0
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+ -0.7711 2.6549 0.0000 H 0 0 0
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+ -1.7717 -3.3357 0.0000 H 0 0 0
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+ 14 26 1 0
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+ 16 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+158366-45-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.7278 -0.5285 -0.0706 C 0 0 0
+ -0.6436 -0.4525 0.0496 N 0 0 0
+ 1.6224 0.5628 -0.1529 C 0 0 0
+ 1.0678 -1.8703 -0.0897 C 0 0 0
+ -1.3936 0.7292 0.1110 N 0 3 0
+ -1.1435 -1.7042 0.0978 C 0 0 0
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+ -0.9867 1.6757 0.7607 O 0 5 0
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+ -0.2076 -3.6047 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 6 9 2 0
+ 4 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55028-70-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 60 60 1 V2000
+ 2.7090 0.3943 -0.2867 C 0 0 2
+ 2.6535 -0.8893 0.5607 C 0 0 2
+ 4.0859 0.4387 -0.9258 C 0 0 0
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+ 26 60 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+98-83-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.2752 -0.0178 0.0189 C 0 0 0
+ 0.4403 -1.1681 -0.3167 C 0 0 0
+ 0.4103 1.1559 0.3336 C 0 0 0
+ -1.7530 -0.0413 0.0349 C 0 0 0
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+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+623-30-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.8175 -0.3449 -0.0021 C 0 0 0
+ -1.9522 -1.1340 -0.0007 C 0 0 0
+ -1.2136 0.9455 -0.0009 O 0 0 0
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+ 6 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4485-12-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 57 55 1 V2000
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+ 16 57 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+133561-39-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 1.3352 -0.6377 -0.0715 C 0 0 0
+ -0.1431 -0.5212 -0.0808 C 0 0 0
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+ 17 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+475-75-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 34 1 V2000
+ -0.3331 0.3199 0.0227 C 0 0 0
+ -0.2102 -1.0833 0.0087 C 0 0 0
+ 0.8713 1.1682 0.0181 C 0 0 0
+ -1.6035 0.8938 0.0466 C 0 0 0
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+ 20 29 1 0
+ 21 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+42583-46-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 41 1 V2000
+ -1.2693 0.2215 0.2888 C 0 0 0
+ -2.3988 1.2204 0.4586 C 0 0 1
+ 0.0853 0.3916 0.0884 C 0 0 0
+ -1.8319 -1.0486 0.3529 C 0 0 0
+ -2.9277 1.5912 -0.9432 C 0 0 0
+ -3.5283 0.3176 1.0341 C 0 0 2
+ 0.9166 -0.7538 0.0088 C 0 0 0
+ 0.6035 1.6356 -0.0622 O 0 0 0
+ -3.1790 -0.9799 0.5304 O 0 0 0
+ -1.0133 -2.1757 0.2319 C 0 0 0
+ -4.4300 1.2674 -0.8993 C 0 0 0
+ -3.4812 0.4154 -1.5408 O 0 0 0
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+ 23 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+143-27-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 51 1 V2000
+ -0.0934 -0.4141 -0.0045 C 0 0 0
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+ -10.7501 0.5186 0.0000 H 0 0 0
+ -11.0238 -1.0809 0.0000 H 0 0 0
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+ 16 48 1 0
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+ 16 50 1 0
+ 17 51 1 0
+ 17 52 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+122-34-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ 1.1498 -0.7552 -0.0034 C 0 0 0
+ 0.0001 -1.4209 -0.0025 N 0 0 0
+ 1.1465 0.5757 -0.0026 N 0 0 0
+ 2.3462 -1.4429 0.0005 N 0 0 0
+ -1.1499 -0.7551 -0.0007 C 0 0 0
+ 0.0001 1.2357 -0.0008 C 0 0 0
+ 3.6136 -0.7081 -0.0005 C 0 0 0
+ -1.1466 0.5756 0.0001 N 0 0 0
+ -2.3463 -1.4428 -0.0002 N 0 0 0
+ 0.0001 2.9717 0.0009 Cl 0 0 0
+ 4.7783 -1.7001 0.0045 C 0 0 0
+ -3.6136 -0.7080 0.0017 C 0 0 0
+ -4.7784 -1.7001 0.0019 C 0 0 0
+ 2.3481 -2.4779 0.0000 H 0 0 0
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+ -2.9966 0.1229 0.0000 H 0 0 0
+ -4.3695 -0.0010 0.0000 H 0 0 0
+ -5.4495 -0.9122 0.0000 H 0 0 0
+ -5.5663 -2.3712 0.0000 H 0 0 0
+ -4.1073 -2.4880 0.0000 H 0 0 0
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+ 11 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+152-18-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ -0.0051 -0.0763 -0.1069 P 0 0 0
+ -1.3336 -0.2073 -1.0069 O 0 0 0
+ -0.0998 -1.0898 1.1405 O 0 0 0
+ 1.2850 -0.4413 -0.9983 O 0 0 0
+ 0.1490 1.6709 0.5226 S 0 0 0
+ -2.3872 0.4322 -0.2836 C 0 0 0
+ -0.2286 -2.4045 0.5956 C 0 0 0
+ 2.4289 0.0243 -0.2793 C 0 0 0
+ -1.8731 1.2791 0.0000 H 0 0 0
+ -3.2341 0.9463 0.0000 H 0 0 0
+ -2.9013 -0.4147 0.0000 H 0 0 0
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+ 3 7 1 0
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+ 6 10 1 0
+ 6 11 1 0
+ 7 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+608-93-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ 0.0002 -0.9411 -0.0019 C 0 0 0
+ -1.1987 -0.2487 -0.0010 C 0 0 0
+ 1.1986 -0.2488 -0.0014 C 0 0 0
+ 0.0002 -2.6771 0.0036 Cl 0 0 0
+ -1.1982 1.1356 0.0004 C 0 0 0
+ -2.7023 -1.1163 -0.0023 Cl 0 0 0
+ 1.1980 1.1359 0.0000 C 0 0 0
+ 2.7023 -1.1162 -0.0019 Cl 0 0 0
+ 0.0001 1.8271 0.0009 C 0 0 0
+ -2.7014 2.0040 0.0009 Cl 0 0 0
+ 2.7011 2.0044 0.0007 Cl 0 0 0
+ 0.0001 2.8656 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+ 7 11 1 0
+ 7 9 2 0
+ 9 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2646-17-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ 2.1150 -0.4473 -0.0538 C 0 0 0
+ 0.9835 0.4397 -0.3227 C 0 0 0
+ 3.3993 0.1189 0.1331 C 0 0 0
+ 1.9518 -1.8347 0.0272 C 0 0 0
+ -0.2650 -0.0636 -0.5076 N 0 0 0
+ 1.2151 1.8166 -0.3849 C 0 0 0
+ 3.5603 1.5141 0.0574 C 0 0 0
+ 4.4907 -0.7275 0.3918 C 0 0 0
+ 3.0325 -2.6270 0.2802 C 0 0 0
+ -1.2648 0.4398 0.1335 N 0 0 0
+ 2.4989 2.3251 -0.1937 C 0 0 0
+ 0.1845 2.6632 -0.6331 O 0 0 0
+ 4.2979 -2.0741 0.4586 C 0 0 0
+ -2.5020 -0.1307 0.0269 C 0 0 0
+ -3.6102 0.4787 0.6225 C 0 0 0
+ -2.6666 -1.3232 -0.6831 C 0 0 0
+ -4.8554 -0.1029 0.5106 C 0 0 0
+ -3.4443 1.7677 1.3853 C 0 0 0
+ -3.9183 -1.8931 -0.7864 C 0 0 0
+ -5.0096 -1.2871 -0.1893 C 0 0 0
+ 1.0156 -2.2422 0.0000 H 0 0 0
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+ -0.6045 3.3113 0.0000 H 0 0 0
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+ -1.8479 -1.9332 0.0000 H 0 0 0
+ -5.6794 0.5000 0.0000 H 0 0 0
+ -2.4316 1.6374 0.0000 H 0 0 0
+ -3.3140 2.7804 0.0000 H 0 0 0
+ -4.4570 1.8980 0.0000 H 0 0 0
+ -3.9590 -2.9133 0.0000 H 0 0 0
+ -5.9212 -1.7470 0.0000 H 0 0 0
+ 1 2 2 0
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+ 17 29 1 0
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+ 18 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+619-89-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -2.3021 -0.0107 0.0037 C 0 0 0
+ -1.8047 -1.3026 0.0032 C 0 0 0
+ -1.4389 1.0708 0.0032 C 0 0 0
+ -3.7650 0.2149 -0.0013 N 0 3 0
+ -0.4435 -1.5210 0.0021 C 0 0 0
+ -0.0747 0.8689 0.0021 C 0 0 0
+ -4.2061 1.3502 -0.0009 O 0 0 0
+ -4.5276 -0.7348 -0.0060 O 0 5 0
+ 0.4356 -0.4330 0.0016 C 0 0 0
+ 1.8902 -0.6574 0.0005 C 0 0 0
+ 2.7350 0.3945 0.0000 C 0 0 0
+ 4.1802 0.1716 -0.0012 C 0 0 0
+ 5.0250 1.2235 -0.0017 O 0 0 0
+ 4.6207 -0.9620 -0.0017 O 0 0 0
+ -2.4571 -2.1074 0.0000 H 0 0 0
+ -1.8185 2.0348 0.0000 H 0 0 0
+ -0.0727 -2.4884 0.0000 H 0 0 0
+ 0.5704 1.6796 0.0000 H 0 0 0
+ 2.2654 -1.6231 0.0000 H 0 0 0
+ 2.3598 1.3602 0.0000 H 0 0 0
+ 5.6738 2.0313 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
+ 2 5 2 0
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+ 6 9 2 0
+ 2 15 1 0
+ 3 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 13 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+627-05-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ -0.1241 -0.5059 -0.5881 C 0 0 0
+ -1.4002 -0.0143 -0.0626 N 0 3 0
+ 1.0280 0.1343 0.1889 C 0 0 0
+ -1.6521 1.1770 -0.0912 O 0 0 0
+ -2.2091 -0.7969 0.4028 O 0 5 0
+ 2.3607 -0.3791 -0.3599 C 0 0 0
+ 3.5128 0.2611 0.4171 C 0 0 0
+ -0.6820 -1.3219 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 1 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+14953-62-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ 0.4052 -0.8891 0.0847 C 0 0 0
+ -1.0044 -0.4410 0.0801 C 0 0 0
+ 1.5096 -0.1039 -0.0380 C 0 0 0
+ 0.8581 -2.1820 0.2199 N 0 0 0
+ -1.9477 -1.1040 -0.7055 C 0 0 0
+ -1.3976 0.6431 0.8661 C 0 0 0
+ 2.5858 -0.8970 0.0164 N 0 0 0
+ 1.5188 1.3673 -0.2026 N 0 3 0
+ 2.2071 -2.1373 0.1700 C 0 0 0
+ -3.2611 -0.6809 -0.7053 C 0 0 0
+ -2.7137 1.0561 0.8573 C 0 0 0
+ 2.4987 2.0109 0.1275 O 0 0 0
+ 0.5464 1.9342 -0.6682 O 0 5 0
+ -3.6433 0.3980 0.0716 C 0 0 0
+ 0.2917 -3.0093 0.0000 H 0 0 0
+ -1.7974 -2.0953 0.0000 H 0 0 0
+ -0.7043 1.3675 0.0000 H 0 0 0
+ 2.8169 -2.9332 0.0000 H 0 0 0
+ -3.9598 -1.4000 0.0000 H 0 0 0
+ -2.8695 2.0466 0.0000 H 0 0 0
+ -4.5990 0.7011 0.0000 H 0 0 0
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+ 11 14 1 0
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+ 5 16 1 0
+ 6 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 14 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-61-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.5099 -0.2743 0.0023 C 0 0 0
+ 0.4334 -1.2937 0.0012 C 0 0 0
+ -0.0952 1.0517 0.0015 C 0 0 0
+ -1.8724 -0.5815 -0.0017 N 0 0 0
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+ 1.2526 1.3519 -0.0003 C 0 0 0
+ -2.8661 0.4950 -0.0006 C 0 0 0
+ 2.1893 0.3343 -0.0014 C 0 0 0
+ 0.1263 -2.2868 0.0000 H 0 0 0
+ -0.7987 1.8169 0.0000 H 0 0 0
+ -2.1814 -1.5740 0.0000 H 0 0 0
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+ 1.5636 2.3438 0.0000 H 0 0 0
+ -2.1023 1.2001 0.0000 H 0 0 0
+ -3.5712 1.2588 0.0000 H 0 0 0
+ -3.6299 -0.2101 0.0000 H 0 0 0
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+ 3 10 1 0
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+ 5 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3778-73-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ 1.3952 0.7377 -0.3671 N 0 0 0
+ -0.1699 0.5629 0.2163 P 0 0 1
+ 1.9196 2.0007 0.1626 C 0 0 0
+ 2.1934 -0.3374 0.2370 C 0 0 0
+ -0.8024 1.7408 -0.6726 O 0 0 0
+ -0.8241 -0.9400 -0.1657 N 0 0 0
+ -0.2594 0.8492 1.6655 O 0 0 0
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+ -0.3564 2.9804 -0.1291 C 0 0 0
+ -2.1813 -0.9646 0.3958 C 0 0 0
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+ -3.1954 -1.1747 -0.7305 C 0 0 0
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+ -0.2563 -1.7896 0.0000 H 0 0 0
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+ 4.2951 -0.4157 0.0000 H 0 0 0
+ 3.3342 0.2905 0.0000 H 0 0 0
+ -0.3255 4.0018 0.0000 H 0 0 0
+ -1.3603 3.1712 0.0000 H 0 0 0
+ -1.7429 -0.0416 0.0000 H 0 0 0
+ -2.8125 -0.1610 0.0000 H 0 0 0
+ -3.6338 -2.0978 0.0000 H 0 0 0
+ -2.5642 -1.9783 0.0000 H 0 0 0
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+ 9 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 10 25 1 0
+ 11 26 1 0
+ 11 27 1 0
+ 13 28 1 0
+ 13 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+28361-96-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ 2.2491 -0.4161 -0.3321 C 0 0 1
+ 0.9284 0.2756 0.0116 C 0 0 0
+ 3.3995 0.4785 0.0521 C 0 0 0
+ 2.3455 -1.6821 0.4067 N 0 0 0
+ -0.4563 -0.8012 -0.4508 S 0 0 0
+ 3.8895 1.3595 -0.8341 O 0 0 0
+ 3.8807 0.4026 1.1578 O 0 0 0
+ -1.8503 0.2434 0.0555 C 0 0 0
+ -3.1648 -0.4789 -0.2466 C 0 0 0
+ -4.5504 0.5593 0.2566 Cl 0 0 0
+ 3.2715 -0.8689 0.0000 H 0 0 0
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+ 0.1236 1.0519 0.0000 H 0 0 0
+ 1.4224 -2.3131 0.0000 H 0 0 0
+ 3.3535 -2.1660 0.0000 H 0 0 0
+ 4.4330 2.3367 0.0000 H 0 0 0
+ -1.0601 1.0345 0.0000 H 0 0 0
+ -2.5218 1.1375 0.0000 H 0 0 0
+ -3.9550 -1.2700 0.0000 H 0 0 0
+ -2.4933 -1.3729 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 13 1 0
+ 4 14 1 0
+ 4 15 1 0
+ 6 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+9003-01-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 0.3783 -0.0130 -0.0013 C 0 0 0
+ -0.8975 0.7162 0.0010 C 0 0 0
+ 1.5427 0.6661 0.0001 O 0 0 0
+ 0.3836 -1.2283 0.0005 O 0 0 0
+ -2.0471 0.0457 -0.0004 C 0 0 0
+ -0.9019 1.7207 0.0000 H 0 0 0
+ 2.4105 1.1722 0.0000 H 0 0 0
+ -2.9193 0.5441 0.0000 H 0 0 0
+ -2.0427 -0.9588 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 5 8 1 0
+ 5 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106636-49-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.4353 0.3946 0.0340 C 0 0 0
+ -1.2247 -0.6988 -0.0514 C 0 0 0
+ 1.0481 0.4023 0.0327 C 0 0 0
+ -1.2382 1.4832 0.1150 N 0 0 0
+ -2.5497 -0.2643 -0.0160 N 0 0 0
+ -0.7654 -2.1063 -0.1627 N 0 3 0
+ 1.7417 1.3912 -0.6631 C 0 0 0
+ 1.7529 -0.5757 0.7319 C 0 0 0
+ -2.4845 1.0891 0.0818 C 0 0 0
+ -3.8646 -0.9004 -0.0649 C 0 0 0
+ -0.5780 -2.6008 -1.2599 O 0 0 0
+ -0.5760 -2.7664 0.8432 O 0 5 0
+ 3.1214 1.3943 -0.6607 C 0 0 0
+ 3.1330 -0.5638 0.7280 C 0 0 0
+ -4.1595 1.6835 0.1229 S 0 0 0
+ -5.0432 0.0827 0.0137 C 0 0 0
+ 3.8170 0.4173 0.0312 C 0 0 0
+ 5.5530 0.4264 0.0298 Cl 0 0 0
+ 1.2675 2.3005 0.0000 H 0 0 0
+ 1.2895 -1.4905 0.0000 H 0 0 0
+ -4.6261 -1.5873 0.0000 H 0 0 0
+ -3.2921 -1.7512 0.0000 H 0 0 0
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+ 3.6114 -1.4709 0.0000 H 0 0 0
+ -5.9077 0.6344 0.0000 H 0 0 0
+ -5.6487 -0.7450 0.0000 H 0 0 0
+ 1 2 2 0
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+ 10 21 1 0
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+ 13 23 1 0
+ 14 24 1 0
+ 16 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98046-72-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ 0.0063 -0.7178 -0.0004 C 0 0 0
+ -1.3733 -0.7913 -0.0004 N 0 0 0
+ 0.3253 0.6538 0.0004 C 0 0 0
+ 0.9657 -1.6298 0.0039 N 0 0 0
+ -1.8514 0.4954 0.0003 C 0 0 0
+ -2.2351 -1.8499 -0.0013 C 0 0 0
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+ 13 22 1 0
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+ 14 24 1 0
+ 15 25 1 0
+ 15 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+124-30-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 58 57 1 V2000
+ -0.0948 -0.4664 -0.0051 C 0 0 0
+ -1.3437 0.4174 0.0046 C 0 0 0
+ 1.1547 0.4165 0.0045 C 0 0 0
+ -2.5933 -0.4655 -0.0051 C 0 0 0
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+ 19 58 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+71382-45-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ 0.8748 2.1773 -0.2372 C 0 0 0
+ -0.1286 1.0506 -0.1435 C 0 0 0
+ 2.3672 1.8167 -0.2347 C 0 0 0
+ 1.6723 2.2182 0.9957 N 0 0 0
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+ 20 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+471-34-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 5 1 V2000
+ -3.9061 0.0000 -0.0307 C 0 0 0
+ -4.6798 -0.9895 0.4219 O 0 0 0
+ -2.7835 -0.2816 -0.6967 O 0 0 0
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+ -1.8698 -0.5108 0.0000 H 0 0 0
+ -4.5088 2.1792 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 3 6 1 0
+ 4 7 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+10353-99-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ 1.0234 0.0883 -0.0015 C 0 0 0
+ -0.1518 -0.4423 -0.0185 C 0 0 0
+ 1.3189 1.5185 0.0640 C 0 0 0
+ 2.2929 -0.6351 -0.0508 C 0 0 0
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+ -3.4074 0.4772 -0.7178 O 0 0 0
+ -2.8769 -0.9496 0.7429 O 0 5 0
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+ 11 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+32066-79-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ -7.1385 -0.0919 -0.1038 S 0 0 0
+ -7.9337 -1.2220 0.5341 O 0 0 0
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+ 14 22 1 0
+ 5 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+35231-44-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.8705 0.2060 0.0013 C 0 0 0
+ -1.6454 -0.9686 0.0009 C 0 0 0
+ 0.5895 0.0928 0.0010 C 0 0 0
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+ -3.6313 0.3754 0.0019 C 0 0 0
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+ -4.9856 0.4687 0.0021 O 0 0 0
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+ -5.3036 1.8619 0.0028 C 0 0 0
+ -0.9231 2.3291 0.0000 H 0 0 0
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+ 15 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+119-90-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ 0.7147 -0.1980 0.2341 C 0 0 0
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+ -3.9758 -1.2204 -0.5747 O 0 0 0
+ 4.7335 -1.3212 0.2373 N 0 0 0
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+ -4.7337 1.3208 0.2378 N 0 0 0
+ -3.2981 -2.4273 -0.9302 C 0 0 0
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+ -1.4543 -1.6805 0.0000 H 0 0 0
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+ -4.1695 -2.9166 0.0000 H 0 0 0
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+ 18 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78-30-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 49 1 V2000
+ -0.0183 -0.0153 0.0893 P 0 0 0
+ 0.0652 -1.5521 -0.3836 O 0 0 0
+ 1.2761 0.7809 -0.4424 O 0 0 0
+ -1.3493 0.6603 -0.5142 O 0 0 0
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+ -2.6317 -1.0243 -2.3842 C 0 0 0
+ -3.8706 -0.7484 1.6982 C 0 0 0
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+ 25 46 1 0
+ 26 47 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+102791-34-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 30 1 V2000
+ -0.2194 -0.7342 0.0149 C 0 0 0
+ -1.5461 -0.1306 0.0228 C 0 0 0
+ 0.9159 0.0865 0.0967 C 0 0 0
+ -0.1138 -2.1379 -0.0698 C 0 0 0
+ -1.6486 1.2773 0.0168 C 0 0 0
+ -2.6892 -0.9496 0.0301 C 0 0 0
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+ -3.9441 -0.3306 0.0881 C 0 0 0
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+ -4.0332 1.0459 0.1192 C 0 0 0
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+ 9 21 1 0
+ 10 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 18 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+107-12-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 0.7806 -0.6589 0.0000 C 0 0 0
+ -0.5995 -0.1468 0.0000 C 0 0 0
+ 1.7605 0.5161 0.0000 C 0 0 0
+ -1.6645 0.2484 0.0000 N 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 2 4 3 0
+ 1 5 1 0
+ 1 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16219-75-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ 0.4490 -1.0415 0.4544 C 0 0 2
+ -0.7920 -0.1926 0.1336 C 0 0 0
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+ 5 14 1 0
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+ 6 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+79-29-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ 0.6853 0.0000 -0.3399 C 0 0 0
+ -0.6853 0.0000 0.3399 C 0 0 0
+ 1.4627 1.2492 0.0796 C 0 0 0
+ 1.4627 -1.2493 0.0796 C 0 0 0
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+ -2.3996 0.6663 0.0000 H 0 0 0
+ -2.3996 -0.6661 0.0000 H 0 0 0
+ -2.0458 -2.1861 0.0000 H 0 0 0
+ -0.5258 -1.8322 0.0000 H 0 0 0
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+ 5 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 6 19 1 0
+ 6 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+625-45-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.4248 -0.6647 0.0000 C 0 0 0
+ -0.9358 -0.0168 0.0000 C 0 0 0
+ 1.4341 0.3470 0.0000 O 0 0 0
+ -2.0415 -0.7778 0.0000 O 0 0 0
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+ -0.1424 -1.5741 0.0000 H 0 0 0
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+ 2 5 2 0
+ 3 6 1 0
+ 1 7 1 0
+ 1 8 1 0
+ 4 9 1 0
+ 6 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13177-27-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ -1.0770 -0.0439 0.0020 C 0 0 0
+ -0.5173 -1.2096 0.0017 C 0 0 0
+ -0.0757 1.0216 0.0011 C 0 0 0
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+ -2.9071 1.6417 -0.0015 C 0 0 0
+ -3.3206 -0.8078 -0.0065 C 0 0 0
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+ -1.9561 2.5584 0.0012 C 0 0 0
+ 3.3006 -1.5445 -0.0026 C 0 0 0
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+ 2.8684 2.0937 0.0009 N 0 0 0
+ -1.0267 -3.3893 0.0000 H 0 0 0
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+ -4.4066 -0.6671 0.0000 H 0 0 0
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+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+53340-16-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 50 52 1 V2000
+ -4.0071 1.8065 -0.0637 C 0 0 0
+ -3.7322 3.2474 -0.1825 C 0 0 0
+ -2.9665 0.9295 0.4797 C 0 0 0
+ -5.1688 1.3019 -0.4316 N 0 0 0
+ -2.4749 3.7360 0.2313 C 0 0 0
+ -4.6847 4.1272 -0.6916 C 0 0 0
+ -3.2136 -0.3920 0.5906 O 0 0 0
+ -1.7472 1.4563 0.8730 C 0 0 0
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+ -2.2001 5.1032 0.1241 C 0 0 0
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+ -4.6799 -2.2319 0.3078 C 0 0 0
+ -6.8944 -1.8662 -0.5997 C 0 0 0
+ -5.9120 -2.7282 -0.0946 C 0 0 0
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+ -6.8613 -4.7877 -1.0727 C 0 0 0
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+ 29 50 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5709-68-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -1.0520 0.5731 -0.0608 C 0 0 0
+ -1.0702 -0.8241 0.0856 C 0 0 0
+ 0.2798 0.9350 -0.0987 N 0 0 0
+ -2.2472 1.2761 -0.1293 C 0 0 0
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+ -2.2956 -1.4921 0.1557 C 0 0 0
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+ 3.0725 -1.0210 -0.7325 O 0 5 0
+ -2.2392 2.3098 0.0000 H 0 0 0
+ -2.3195 -2.5255 0.0000 H 0 0 0
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+ -0.1575 2.6679 0.0000 H 0 0 0
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+ 4 14 1 0
+ 6 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13010-47-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ 2.4419 -0.0438 -0.2591 C 0 0 0
+ 1.1936 0.6890 -0.0329 N 0 0 0
+ 3.5856 0.9502 -0.4704 C 0 0 0
+ 2.7462 -0.9205 0.9573 C 0 0 0
+ 0.0176 0.1494 -0.4100 C 0 0 0
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+ -1.1308 0.8235 -0.2019 N 0 0 0
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+ -1.1043 1.9852 0.3584 N 0 0 0
+ -2.9842 -0.5889 0.5406 C 0 0 0
+ -2.1420 2.5944 0.5465 O 0 0 0
+ -4.5575 -1.3107 0.0360 Cl 0 0 0
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+ -2.4929 1.2322 0.0000 H 0 0 0
+ -3.3737 0.4958 0.0000 H 0 0 0
+ -2.9004 -1.5841 0.0000 H 0 0 0
+ -2.0196 -0.8477 0.0000 H 0 0 0
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+ 10 26 1 0
+ 10 27 1 0
+ 11 28 1 0
+ 11 29 1 0
+ 13 30 1 0
+ 13 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+72917-35-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -0.0523 0.1465 -0.0050 C 0 0 0
+ -1.5076 -0.0911 0.0064 C 0 0 0
+ 0.1243 1.5378 -0.0277 C 0 0 0
+ 1.0564 -0.6969 0.0075 C 0 0 0
+ -2.1173 1.1716 -0.0101 C 0 0 0
+ -2.2896 -1.2439 0.0282 C 0 0 0
+ -1.1228 2.1361 -0.0305 N 0 0 0
+ 1.4140 2.0611 -0.0426 C 0 0 0
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+ 3.5047 -1.0544 0.0045 N 0 3 0
+ -4.2717 0.1150 0.0178 C 0 0 0
+ -4.4350 -2.2605 0.0546 O 0 0 0
+ 4.2361 -1.0836 0.9780 O 0 0 0
+ 3.7437 -1.7612 -0.9582 O 0 5 0
+ -1.8370 -2.1835 0.0000 H 0 0 0
+ -1.2904 3.1655 0.0000 H 0 0 0
+ -0.1663 -2.0617 0.0000 H 0 0 0
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+ 3.4660 1.6128 0.0000 H 0 0 0
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+ -5.3121 0.1881 0.0000 H 0 0 0
+ -5.0234 -3.1217 0.0000 H 0 0 0
+ 1 2 1 0
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+ 16 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1007-36-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.6733 -0.3864 0.2807 C 0 0 0
+ -0.6418 -0.7979 0.5246 N 0 0 0
+ 1.0644 0.9103 0.5862 C 0 0 0
+ 1.5915 -1.2759 -0.2620 C 0 0 0
+ -1.6728 -0.1039 0.0032 C 0 0 0
+ 2.3635 1.3133 0.3448 C 0 0 0
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+ -2.9387 -0.4273 0.3338 N 0 0 0
+ -1.4608 0.8141 -0.7654 O 0 0 0
+ 3.2738 0.4270 -0.2005 C 0 0 0
+ -4.0594 0.3271 -0.2330 C 0 0 0
+ -0.7877 -1.7998 0.0000 H 0 0 0
+ 0.3456 1.6234 0.0000 H 0 0 0
+ 1.3587 -2.2613 0.0000 H 0 0 0
+ 2.5999 2.2978 0.0000 H 0 0 0
+ 3.6103 -1.5771 0.0000 H 0 0 0
+ -3.1112 -1.4250 0.0000 H 0 0 0
+ 4.2536 0.6821 0.0000 H 0 0 0
+ -3.4940 1.1670 0.0000 H 0 0 0
+ -4.8993 0.8925 0.0000 H 0 0 0
+ -4.6248 -0.5128 0.0000 H 0 0 0
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+ 10 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+61841-39-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -0.1884 -0.5662 0.0899 C 0 0 0
+ -1.6333 -0.2358 0.0333 C 0 0 0
+ 0.7641 0.4389 -0.0700 C 0 0 0
+ 0.2190 -1.8815 0.3089 C 0 0 0
+ -2.5214 -1.0959 -0.6114 C 0 0 0
+ -2.1062 0.9321 0.6294 C 0 0 0
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+ 1.5624 -2.1863 0.3611 C 0 0 0
+ -3.8638 -0.7870 -0.6628 C 0 0 0
+ -3.4498 1.2372 0.5755 C 0 0 0
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+ -4.3324 0.3813 -0.0725 C 0 0 0
+ 3.8708 -1.4944 0.2479 N 0 0 0
+ 3.0966 2.1773 0.5349 O 0 0 0
+ 3.9738 1.0933 -1.0482 O 0 5 0
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+ -0.4828 -2.6397 0.0000 H 0 0 0
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+ 8 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 14 25 1 0
+ 14 26 1 0
+ 17 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+16423-68-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 41 1 V2000
+ -1.0904 -1.8028 0.4906 C 0 0 0
+ -2.1860 -0.9652 -0.1151 C 0 0 0
+ 0.1201 -0.9320 0.7020 C 0 0 0
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+ -1.9627 -1.8504 2.9643 C 0 0 0
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+ -3.1825 1.1683 -0.5460 C 0 0 0
+ -4.2062 -0.8295 -1.3987 C 0 0 0
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+ -3.1740 3.2535 -0.3435 I 0 0 0
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+ 7 32 1 0
+ 9 33 1 0
+ 11 34 1 0
+ 18 35 1 0
+ 19 36 1 0
+ 27 37 1 0
+ 28 38 1 0
+ 29 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+262-20-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ -1.1494 0.7475 0.2449 C 0 0 0
+ -1.3407 -0.6185 0.0785 C 0 0 0
+ 0.0002 1.3063 0.6433 O 0 0 0
+ -2.2256 1.6021 -0.0007 C 0 0 0
+ -0.0004 -1.7368 0.3249 S 0 0 0
+ -2.5809 -1.1202 -0.2896 C 0 0 0
+ 1.1504 0.7467 0.2477 C 0 0 0
+ -3.4545 1.1006 -0.3773 C 0 0 0
+ 1.3392 -0.6184 0.0747 C 0 0 0
+ -3.6399 -0.2614 -0.5179 C 0 0 0
+ 2.2284 1.6008 0.0061 C 0 0 0
+ 2.5786 -1.1202 -0.2979 C 0 0 0
+ 3.4560 1.0994 -0.3729 C 0 0 0
+ 3.6393 -0.2626 -0.5198 C 0 0 0
+ -2.0804 2.6186 0.0000 H 0 0 0
+ -2.7328 -2.1358 0.0000 H 0 0 0
+ -4.2661 1.7296 0.0000 H 0 0 0
+ -4.5946 -0.6395 0.0000 H 0 0 0
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+ 4 15 1 0
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+ 8 17 1 0
+ 10 18 1 0
+ 11 19 1 0
+ 12 20 1 0
+ 13 21 1 0
+ 14 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+87-66-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.0002 -0.6574 -0.0014 C 0 0 0
+ -1.2024 0.0394 -0.0006 C 0 0 0
+ 1.2026 0.0393 -0.0009 C 0 0 0
+ -0.0004 -2.0184 0.0029 O 0 0 0
+ -1.1979 1.4263 0.0008 C 0 0 0
+ -2.3819 -0.6376 -0.0015 O 0 0 0
+ 1.1985 1.4257 0.0005 C 0 0 0
+ 2.3818 -0.6382 -0.0012 O 0 0 0
+ 0.0002 2.1153 0.0013 C 0 0 0
+ -0.0006 -3.0553 0.0000 H 0 0 0
+ -2.0946 1.9470 0.0000 H 0 0 0
+ -3.2812 -1.1538 0.0000 H 0 0 0
+ 2.0954 1.9461 0.0000 H 0 0 0
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+ 0.0004 3.1522 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 3 8 1 0
+ 5 9 2 0
+ 7 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+87406-72-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ -0.0180 -0.2389 0.0831 N 0 0 0
+ -0.7163 0.8743 0.7306 C 0 0 0
+ 1.1935 0.0132 -0.7011 C 0 0 0
+ -0.4869 -1.4957 0.2136 C 0 0 0
+ -1.8714 1.3382 -0.1590 C 0 0 0
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+ -1.4050 -2.0466 -0.7952 C 0 0 0
+ -0.1510 -2.1744 1.1652 O 0 0 0
+ -2.6007 2.5009 0.5172 C 0 0 0
+ -1.6614 2.6990 -0.5413 O 0 0 0
+ 3.6847 0.1805 -0.6099 C 0 0 0
+ 3.0965 1.1755 0.2305 O 0 0 0
+ -1.9070 -3.2684 -0.6408 C 0 0 0
+ 0.2064 1.1062 0.0000 H 0 0 0
+ -0.6518 1.8235 0.0000 H 0 0 0
+ 1.6557 0.8448 0.0000 H 0 0 0
+ 0.6297 0.7795 0.0000 H 0 0 0
+ -2.4816 0.6082 0.0000 H 0 0 0
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+ -2.1265 -1.4264 0.0000 H 0 0 0
+ -2.9048 3.4024 0.0000 H 0 0 0
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+ 6 19 1 0
+ 7 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+ 11 23 1 0
+ 11 24 1 0
+ 13 25 1 0
+ 13 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+117760-93-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
+ -0.0332 0.4352 -0.1338 C 0 0 0
+ -0.7604 -0.7693 -0.0101 C 0 0 0
+ 1.3775 0.3779 -0.1979 C 0 0 0
+ -0.7040 1.6722 -0.1980 C 0 0 0
+ -2.2248 -0.7185 0.0542 C 0 0 0
+ -0.0812 -1.9890 0.0479 C 0 0 0
+ 2.0244 -0.8503 -0.1394 C 0 0 0
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+ -2.8665 0.5377 -0.0091 C 0 0 0
+ -2.9907 -1.8798 0.1756 C 0 0 0
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+ -4.2635 0.5988 0.0501 C 0 0 0
+ -4.3525 -1.7887 0.2312 C 0 0 0
+ 4.1179 0.3273 0.4901 C 0 0 1
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+ -4.9860 -0.5533 0.1684 C 0 0 0
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+ -0.1450 2.5532 0.0000 H 0 0 0
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+ -3.7255 3.0528 0.0000 H 0 0 0
+ -4.7485 1.5226 0.0000 H 0 0 0
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+ 18 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+ 21 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3351-32-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ 0.0870 0.5841 0.0022 C 0 0 0
+ -0.7288 -0.5633 0.0010 C 0 0 0
+ 1.5406 0.4079 0.0016 C 0 0 0
+ -0.4922 1.8647 -0.0018 C 0 0 0
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+ -4.3994 -1.2746 -0.0012 C 0 0 0
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+ -4.5103 2.0730 0.0000 H 0 0 0
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+ 19 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2274-11-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ 2.6978 0.0213 -0.0108 C 0 0 0
+ 1.3976 -0.1922 0.2733 O 0 0 0
+ 3.3744 1.2211 0.5011 C 0 0 0
+ 3.3119 -0.7810 -0.6863 O 0 0 0
+ 0.7290 -1.3777 -0.2325 C 0 0 0
+ 4.6581 1.4319 0.2205 C 0 0 0
+ -0.7290 -1.3780 0.2311 C 0 0 0
+ -1.3978 -0.1924 -0.2743 O 0 0 0
+ -2.6981 0.0208 0.0100 C 0 0 0
+ -3.3749 1.2207 -0.5015 C 0 0 0
+ -3.3107 -0.7794 0.6894 O 0 0 0
+ -4.6587 1.4311 -0.2208 C 0 0 0
+ 2.8082 2.0311 0.0000 H 0 0 0
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+ -1.6599 -1.7099 0.0000 H 0 0 0
+ -0.5605 -2.3518 0.0000 H 0 0 0
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+ 6 17 1 0
+ 7 18 1 0
+ 7 19 1 0
+ 10 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+86674-50-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ -0.0266 -0.1911 0.0470 C 0 0 0
+ -1.2267 0.6466 0.0515 C 0 0 0
+ 1.2391 0.4285 0.0477 C 0 0 0
+ -0.1471 -1.5807 0.1027 C 0 0 0
+ -2.4819 0.0683 -0.1425 C 0 0 0
+ -1.0851 2.0392 0.2177 C 0 0 0
+ 2.3783 -0.3822 -0.0507 C 0 0 0
+ 1.3203 1.8351 0.1715 C 0 0 0
+ -1.5049 -2.2073 0.2574 C 0 0 2
+ 0.9839 -2.3417 0.0271 C 0 0 0
+ -2.5882 -1.4001 -0.4473 C 0 0 2
+ -3.5907 0.8605 -0.0600 C 0 0 0
+ 0.2113 2.6018 0.2691 C 0 0 0
+ -2.2453 2.8197 0.3162 C 0 0 0
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+ 3.7238 0.2281 -0.1415 N 0 3 0
+ -1.8222 -2.3196 1.6462 O 0 0 0
+ -2.4904 -1.6019 -1.8586 O 0 0 0
+ -3.4672 2.2255 0.1796 C 0 0 0
+ 3.9156 1.1712 -0.8879 O 0 0 0
+ 4.6392 -0.2130 0.5301 O 0 5 0
+ 2.2539 2.2908 0.0000 H 0 0 0
+ -1.1135 -3.1697 0.0000 H 0 0 0
+ 0.9090 -3.3779 0.0000 H 0 0 0
+ -3.6085 -1.5958 0.0000 H 0 0 0
+ -4.5350 0.4273 0.0000 H 0 0 0
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+ -2.1729 3.8561 0.0000 H 0 0 0
+ 3.0846 -2.3389 0.0000 H 0 0 0
+ -2.8016 -2.6662 0.0000 H 0 0 0
+ -2.0373 -2.5368 0.0000 H 0 0 0
+ -4.3222 2.8157 0.0000 H 0 0 0
+ 1 2 1 0
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+ 18 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121-90-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.8566 0.6768 -0.0039 C 0 0 0
+ -0.2065 -0.2313 -0.0036 C 0 0 0
+ 0.5939 2.0496 -0.0009 C 0 0 0
+ 2.2467 0.1891 -0.0011 C 0 0 0
+ -1.5049 0.2327 -0.0005 C 0 0 0
+ -0.7102 2.4985 0.0022 C 0 0 0
+ 3.1668 0.9796 -0.0013 O 0 0 0
+ 2.5681 -1.5169 0.0025 Cl 0 0 0
+ -1.7571 1.5937 0.0029 C 0 0 0
+ -2.6318 -0.7269 -0.0003 N 0 3 0
+ -3.7793 -0.3187 0.0025 O 0 0 0
+ -2.4115 -1.9248 -0.0028 O 0 5 0
+ -0.0188 -1.2521 0.0000 H 0 0 0
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+ -0.9068 3.5177 0.0000 H 0 0 0
+ -2.7365 1.9373 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
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+ 5 10 1 0
+ 10 11 2 0
+ 10 12 1 0
+ 6 9 2 0
+ 2 13 1 0
+ 3 14 1 0
+ 6 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+80-30-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
+ 1.3738 -0.4663 0.0656 C 0 0 0
+ 0.1216 -1.7054 0.0334 S 0 0 0
+ 1.5414 0.3182 1.1917 C 0 0 0
+ 2.1924 -0.2823 -1.0328 C 0 0 0
+ -1.2018 -1.0524 -0.7180 N 0 0 0
+ 0.6020 -2.7172 -0.8410 O 0 0 0
+ -0.2614 -1.9025 1.3876 O 0 0 0
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+ 3.3387 1.4780 0.1161 C 0 0 0
+ -2.0364 1.1914 -1.2179 C 0 0 0
+ -3.2440 -0.2903 0.3910 C 0 0 0
+ 4.4097 2.5378 0.1436 C 0 0 0
+ -2.7330 2.4132 -0.6154 C 0 0 0
+ -3.9406 0.9315 0.9935 C 0 0 0
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+ -1.8079 2.8504 0.0000 H 0 0 0
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+ -4.9326 1.1823 0.0000 H 0 0 0
+ -4.5599 0.1170 0.0000 H 0 0 0
+ -4.3553 2.9985 0.0000 H 0 0 0
+ -5.1112 1.8029 0.0000 H 0 0 0
+ 1 2 1 0
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+ 15 32 1 0
+ 16 33 1 0
+ 16 34 1 0
+ 17 35 1 0
+ 17 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+101-96-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 40 1 V2000
+ -1.3717 0.4716 0.2406 C 0 0 0
+ -2.7557 0.4582 0.4517 N 0 0 0
+ -0.7002 1.6804 0.1163 C 0 0 0
+ -0.6698 -0.7241 0.1611 C 0 0 0
+ -3.6415 -0.1618 -0.5369 C 0 0 0
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+ -4.8095 -0.8416 0.1803 C 0 0 0
+ -4.1801 0.9126 -1.4837 C 0 0 0
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+ -4.2709 -1.9159 1.1272 C 0 0 0
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+ 4.8275 -0.7754 -0.2892 C 0 0 0
+ 4.1352 0.6774 1.6220 C 0 0 0
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+ -1.2211 2.5558 0.0000 H 0 0 0
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+ -5.1815 -2.3724 0.0000 H 0 0 0
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+ 15 36 1 0
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+ 16 39 1 0
+ 16 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+142-83-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ -0.0922 -0.4167 0.0000 C 0 0 0
+ -1.3743 0.2840 0.0000 C 0 0 0
+ 1.0672 0.2894 0.0000 C 0 0 0
+ -2.5152 -0.4108 0.0000 C 0 0 0
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+ 3.3400 0.2461 0.0000 O 0 0 0
+ -0.0679 -1.4534 0.0000 H 0 0 0
+ -1.3986 1.3207 0.0000 H 0 0 0
+ 1.0429 1.3261 0.0000 H 0 0 0
+ -2.4909 -1.4475 0.0000 H 0 0 0
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+ -3.3403 1.2219 0.0000 H 0 0 0
+ -4.7476 0.8092 0.0000 H 0 0 0
+ -4.3349 -0.5981 0.0000 H 0 0 0
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+ 4 6 1 0
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+ 1 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+132-86-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.5770 0.4905 -0.0023 C 0 0 0
+ -0.3963 -0.9151 -0.0016 C 0 0 0
+ 0.5519 1.3355 -0.0014 C 0 0 0
+ -1.8787 1.0171 0.0020 C 0 0 0
+ 0.9047 -1.4441 -0.0001 C 0 0 0
+ -1.5238 -1.7549 -0.0021 C 0 0 0
+ 1.8046 0.7930 0.0001 C 0 0 0
+ 0.3935 2.6842 -0.0015 O 0 0 0
+ -2.9474 0.1736 0.0067 C 0 0 0
+ 1.9859 -0.5920 0.0008 C 0 0 0
+ -2.7704 -1.2086 -0.0031 C 0 0 0
+ 3.2444 -1.1042 0.0022 O 0 0 0
+ -2.0265 2.0517 0.0000 H 0 0 0
+ 1.0512 -2.4789 0.0000 H 0 0 0
+ -1.4053 -2.7933 0.0000 H 0 0 0
+ 2.6390 1.4223 0.0000 H 0 0 0
+ 0.2716 3.7222 0.0000 H 0 0 0
+ -3.9150 0.5687 0.0000 H 0 0 0
+ -3.6071 -1.8349 0.0000 H 0 0 0
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+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 11 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+139953-95-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 37 1 V2000
+ 0.6943 -0.2412 0.1123 C 0 0 0
+ -0.5197 0.4663 0.0266 C 0 0 0
+ 1.8770 0.4311 0.0835 C 0 0 0
+ -1.7008 -0.2051 0.0553 C 0 0 0
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+ -4.0894 -0.1590 -0.0023 C 0 0 0
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+ -6.3041 -0.4489 -0.0283 C 0 0 0
+ 7.9921 -0.4383 0.2931 C 0 0 0
+ -7.6582 0.2578 -0.1172 C 0 0 0
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+ -8.7803 -0.7806 -0.0568 C 0 0 0
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+ -9.4961 -0.0071 0.0000 H 0 0 0
+ -9.5538 -1.4964 0.0000 H 0 0 0
+ -8.0645 -1.5541 0.0000 H 0 0 0
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+ 15 33 1 0
+ 15 34 1 0
+ 15 35 1 0
+ 16 36 1 0
+ 16 37 1 0
+ 16 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99-33-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.9053 0.6121 0.0048 C 0 0 0
+ -0.7946 -0.7816 0.0036 C 0 0 0
+ 0.2506 1.3980 0.0034 C 0 0 0
+ -2.2336 1.2492 0.0014 C 0 0 0
+ 0.4521 -1.3706 0.0011 C 0 0 0
+ 1.4907 0.7943 0.0008 C 0 0 0
+ -2.3262 2.4588 0.0025 O 0 0 0
+ -3.6664 0.2690 -0.0041 Cl 0 0 0
+ 1.5922 -0.5857 -0.0003 C 0 0 0
+ 0.5716 -2.8459 0.0003 N 0 3 0
+ 2.7160 1.6247 -0.0011 N 0 3 0
+ 1.6721 -3.3678 -0.0019 O 0 0 0
+ -0.4307 -3.5381 0.0019 O 0 5 0
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+ 11 15 1 0
+ 6 9 2 0
+ 2 16 1 0
+ 3 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+49562-28-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 47 1 V2000
+ -1.1027 -0.9241 -0.0013 C 0 0 0
+ -2.3973 -1.6062 -0.1863 C 0 0 0
+ -0.4287 -1.0183 1.2202 C 0 0 0
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+ -4.8672 -1.4427 -0.4648 C 0 0 0
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+ -6.0366 -0.7132 -0.4224 C 0 0 0
+ -4.8096 1.2353 0.2646 C 0 0 0
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+ -6.0095 0.6238 -0.0614 C 0 0 0
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+ 3.6415 -0.7491 1.7714 C 0 0 0
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+ 7.2293 0.4930 -0.3454 C 0 0 0
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+ 25 45 1 0
+ 25 46 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+135295-00-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ -1.5856 -0.0054 -0.0032 C 0 0 0
+ -0.6343 -1.1138 0.0643 C 0 0 0
+ -0.9754 1.1345 0.0185 C 0 0 0
+ -3.0267 -0.2095 -0.0891 C 0 0 0
+ 0.6761 -0.4492 0.1309 C 0 0 0
+ -1.1281 -2.3268 0.0501 C 0 0 0
+ 0.4680 0.8621 0.1043 C 0 0 0
+ -1.8318 2.3341 -0.0452 C 0 0 0
+ -3.4853 -1.6090 -0.1039 C 0 0 0
+ -3.7889 0.8562 -0.1460 C 0 0 0
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+ -2.5782 -2.5664 -0.0306 C 0 0 0
+ 1.6244 1.7758 0.1596 C 0 0 0
+ -3.1426 2.1869 -0.1194 C 0 0 0
+ 3.0734 -0.1539 0.2623 C 0 0 0
+ 2.8474 1.3014 0.2330 C 0 0 0
+ 4.4756 -0.6997 0.3465 C 0 0 0
+ 5.2279 -0.2567 -0.7848 O 0 0 0
+ -0.4444 -3.1828 0.0000 H 0 0 0
+ -1.3856 3.3346 0.0000 H 0 0 0
+ -4.5542 -1.8490 0.0000 H 0 0 0
+ -4.8805 0.7639 0.0000 H 0 0 0
+ 2.2159 -2.0578 0.0000 H 0 0 0
+ -2.9273 -3.6048 0.0000 H 0 0 0
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+ -3.7749 3.0815 0.0000 H 0 0 0
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+ 13 25 1 0
+ 14 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+95-77-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.0844 0.5958 0.0028 C 0 0 0
+ -0.4344 -0.7438 0.0003 C 0 0 0
+ 1.2489 0.9624 0.0028 C 0 0 0
+ -1.3197 1.8155 -0.0015 Cl 0 0 0
+ 0.5488 -1.7173 -0.0021 C 0 0 0
+ -2.1087 -1.2025 0.0007 Cl 0 0 0
+ 2.2350 -0.0127 0.0004 C 0 0 0
+ 1.8816 -1.3544 -0.0020 C 0 0 0
+ 3.5461 0.3456 0.0000 O 0 0 0
+ 1.5116 1.9671 0.0000 H 0 0 0
+ 0.2846 -2.7215 0.0000 H 0 0 0
+ 2.6189 -2.0856 0.0000 H 0 0 0
+ 4.5478 0.6193 0.0000 H 0 0 0
+ 1 2 2 0
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+ 1 4 1 0
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+ 2 6 1 0
+ 3 7 2 0
+ 5 8 2 0
+ 7 9 1 0
+ 7 8 1 0
+ 3 10 1 0
+ 5 11 1 0
+ 8 12 1 0
+ 9 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78859-43-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 36 1 V2000
+ -1.3432 -1.4282 -0.5507 C 0 0 0
+ -2.2351 -1.5840 0.6110 C 0 0 0
+ -0.1435 -2.1800 -0.5507 C 0 0 0
+ -1.6433 -0.5904 -1.6191 C 0 0 0
+ -2.0871 -2.7583 1.3270 N 0 0 0
+ -3.1214 -0.6591 0.9486 N 0 0 0
+ 0.1356 -3.0493 0.5942 C 0 0 0
+ 0.7326 -2.0710 -1.6304 C 0 0 0
+ -0.7603 -0.4981 -2.6748 C 0 0 0
+ -0.8001 -3.3004 1.4662 N 0 0 0
+ -3.1230 0.4825 0.3478 N 0 0 0
+ 0.4183 -1.2323 -2.6778 C 0 0 0
+ -3.9330 1.4315 0.7469 C 0 0 0
+ -4.0468 2.6676 -0.0247 C 0 0 0
+ -4.7474 1.2488 2.0017 C 0 0 0
+ -3.0044 3.4971 -0.1142 C 0 0 0
+ -3.1708 4.8495 -0.7581 C 0 0 0
+ -1.6616 3.0811 0.4286 C 0 0 0
+ 12.2150 1.0609 0.4903 Cl 0 0 0
+ -2.3948 -0.1179 0.0000 H 0 0 0
+ -2.7944 -3.2946 0.0000 H 0 0 0
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+ -4.8632 3.0161 0.0000 H 0 0 0
+ -4.9417 2.1150 0.0000 H 0 0 0
+ -5.6136 1.0545 0.0000 H 0 0 0
+ -4.5531 0.3826 0.0000 H 0 0 0
+ -2.2898 4.9579 0.0000 H 0 0 0
+ -3.2792 5.7305 0.0000 H 0 0 0
+ -4.0518 4.7411 0.0000 H 0 0 0
+ -1.9243 2.2332 0.0000 H 0 0 0
+ -0.8137 2.8184 0.0000 H 0 0 0
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+ 17 31 1 0
+ 17 32 1 0
+ 18 33 1 0
+ 18 34 1 0
+ 18 35 1 0
+ 19 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+505-23-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.0004 1.7647 -0.3166 C 0 0 0
+ -1.2538 1.1893 0.3321 C 0 0 0
+ 1.2533 1.1898 0.3321 C 0 0 0
+ -1.4816 -0.5363 -0.1700 S 0 0 0
+ 1.4819 -0.5356 -0.1700 S 0 0 0
+ 0.0003 -1.2823 0.5600 C 0 0 0
+ 0.7692 2.7425 0.0000 H 0 0 0
+ -0.7704 2.7422 0.0000 H 0 0 0
+ -1.5534 2.3970 0.0000 H 0 0 0
+ -2.4962 1.1197 0.0000 H 0 0 0
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+ -0.7811 -2.2507 0.0000 H 0 0 0
+ 0.7821 -2.2504 0.0000 H 0 0 0
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+ 1 3 1 0
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+ 3 5 1 0
+ 4 6 1 0
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+ 1 7 1 0
+ 1 8 1 0
+ 2 9 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 3 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+781-43-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -1.2042 0.7334 -0.0023 C 0 0 0
+ -1.2042 -0.7333 -0.0018 C 0 0 0
+ -0.0001 1.4347 -0.0018 C 0 0 0
+ -2.4424 1.4115 0.0028 C 0 0 0
+ -0.0001 -1.4346 -0.0005 C 0 0 0
+ -2.4423 -1.4115 -0.0024 C 0 0 0
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+ -2.4700 2.4575 0.0000 H 0 0 0
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+ -1.0466 -2.9415 0.0000 H 0 0 0
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+ -4.5108 -1.2073 0.0000 H 0 0 0
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+ 2 5 2 0
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+ 7 13 2 0
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+ 11 23 1 0
+ 11 24 1 0
+ 11 25 1 0
+ 12 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+28434-86-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ -3.0448 0.2934 -0.3253 C 0 0 0
+ -3.5519 -0.4995 0.6975 C 0 0 0
+ -1.8277 -0.0172 -0.9004 C 0 0 0
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+ -2.8347 -1.6025 1.1399 C 0 0 0
+ -4.7849 -0.1856 1.2814 N 0 0 0
+ -1.1120 -1.1202 -0.4570 C 0 0 0
+ -1.6178 -1.9115 0.5636 C 0 0 0
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+ 2.9511 0.7586 0.9938 C 0 0 0
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+ 3.9224 1.4989 1.6783 N 0 0 0
+ -1.2829 0.7418 0.0000 H 0 0 0
+ -3.3787 -2.3621 0.0000 H 0 0 0
+ -5.0380 0.7138 0.0000 H 0 0 0
+ -5.4373 -0.8545 0.0000 H 0 0 0
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+ 6 20 1 0
+ 6 21 1 0
+ 8 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 14 25 1 0
+ 17 26 1 0
+ 17 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+26078-25-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -2.8001 -2.5530 0.0009 C 0 0 0
+ -2.3181 -1.1251 0.0023 C 0 0 0
+ -0.8877 -0.8146 0.0016 C 0 0 0
+ -3.1998 -0.0910 -0.0015 C 0 0 0
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+ -2.7243 1.2359 -0.0006 C 0 0 0
+ 0.8692 0.8388 0.0017 C 0 0 0
+ -1.4112 1.5143 0.0034 O 0 0 0
+ 1.3979 -1.5190 -0.0014 C 0 0 0
+ -3.5254 2.1533 -0.0045 O 0 0 0
+ 1.8063 -0.1843 0.0003 C 0 0 0
+ 2.4293 -2.6177 -0.0030 C 0 0 0
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+ -3.1349 -3.5449 0.0000 H 0 0 0
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+ 13 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+ 16 30 1 0
+ 16 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+581-29-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -0.8423 0.5280 -0.0046 C 0 0 0
+ -0.7589 -0.9365 -0.0022 C 0 0 0
+ 0.2601 1.2715 -0.0044 N 0 0 0
+ -2.1165 1.1285 -0.0011 C 0 0 0
+ 0.4921 -1.5557 0.0007 C 0 0 0
+ -1.9485 -1.6951 -0.0026 C 0 0 0
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+ -3.2398 0.3353 0.0043 C 0 0 0
+ 1.6260 -0.7381 0.0013 C 0 0 0
+ -3.1485 -1.0641 -0.0050 C 0 0 0
+ 2.6311 1.5196 -0.0015 C 0 0 0
+ -4.4967 0.9353 0.0077 N 0 0 0
+ 2.9241 -1.2867 0.0038 C 0 0 0
+ 3.8539 0.9290 0.0013 C 0 0 0
+ 4.0006 -0.4577 0.0038 C 0 0 0
+ -2.2077 2.1714 0.0000 H 0 0 0
+ 0.5784 -2.5990 0.0000 H 0 0 0
+ -1.9048 -2.7411 0.0000 H 0 0 0
+ -4.0265 -1.6342 0.0000 H 0 0 0
+ 2.5510 2.5634 0.0000 H 0 0 0
+ -4.5785 1.9790 0.0000 H 0 0 0
+ -5.3597 0.3426 0.0000 H 0 0 0
+ 3.0579 -2.3250 0.0000 H 0 0 0
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+ 4.9630 -0.8698 0.0000 H 0 0 0
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+ 6 10 2 0
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+ 12 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13608-87-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -1.3180 0.8417 0.0030 C 0 0 0
+ -0.5760 -0.3456 0.0020 C 0 0 0
+ -0.6540 2.0737 0.0024 C 0 0 0
+ -2.7873 0.7945 -0.0013 C 0 0 0
+ 0.8043 -0.2921 0.0003 C 0 0 0
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+ -3.5823 2.0748 -0.0001 C 0 0 0
+ -3.3596 -0.2746 -0.0057 O 0 0 0
+ 1.4527 0.9324 0.0001 C 0 0 0
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+ -1.2043 2.9678 0.0000 H 0 0 0
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+ -2.6904 2.6286 0.0000 H 0 0 0
+ -4.1361 2.9667 0.0000 H 0 0 0
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+ 4 9 2 0
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+ 5 11 1 0
+ 10 12 1 0
+ 7 10 1 0
+ 3 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91259-16-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ -0.6723 -0.9590 -0.0019 C 0 0 0
+ -1.7602 -0.0568 -0.0017 C 0 0 0
+ 0.6567 -0.4889 -0.0012 C 0 0 0
+ -0.9241 -2.3500 0.0032 C 0 0 0
+ -1.5439 1.3366 -0.0003 C 0 0 0
+ -3.0805 -0.5611 -0.0024 C 0 0 0
+ 0.9169 0.9611 0.0002 C 0 0 0
+ 1.7057 -1.4022 -0.0014 C 0 0 0
+ 0.1552 -3.2404 0.0031 C 0 0 0
+ -2.2589 -2.8223 0.0078 C 0 0 0
+ -0.1670 1.8602 -0.0001 C 0 0 0
+ -2.6350 2.1986 0.0003 C 0 0 0
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+ -4.1552 0.3354 -0.0022 C 0 0 0
+ 2.2217 1.4541 0.0008 C 0 0 0
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+ 3.1046 -0.9176 -0.0013 N 0 3 0
+ 0.0761 3.2336 0.0017 C 0 0 0
+ -3.9242 1.6936 -0.0004 C 0 0 0
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+ 3.6799 -0.7174 -1.0560 O 0 0 0
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+ -0.0194 -4.2719 0.0000 H 0 0 0
+ -2.4423 -3.8522 0.0000 H 0 0 0
+ -2.4811 3.2333 0.0000 H 0 0 0
+ -4.2765 -2.3307 0.0000 H 0 0 0
+ -5.1366 -0.0268 0.0000 H 0 0 0
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+ 15 29 1 0
+ 16 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 23 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1165-39-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ -0.3886 -0.3850 0.3263 C 0 0 0
+ -1.7544 -0.1899 0.3510 C 0 0 0
+ 0.4724 0.7228 0.1688 C 0 0 0
+ 0.1300 -1.6307 0.4738 O 0 0 0
+ -2.2957 1.0855 0.2379 C 0 0 0
+ -2.9097 -1.1587 0.5004 C 0 0 0
+ 1.8657 0.5214 0.0866 C 0 0 0
+ -0.0758 2.0183 0.0848 C 0 0 0
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+ -3.6542 1.0470 0.2631 O 0 0 0
+ -1.4431 2.1868 0.1150 C 0 0 0
+ -4.0942 -0.1967 0.8293 C 0 0 0
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+ 2.3361 -0.7818 0.0080 C 0 0 0
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+ -5.1361 -0.7300 -0.0104 O 0 0 0
+ -4.5693 -1.3637 -1.0612 C 0 0 0
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+ -2.9614 -2.6302 0.0000 H 0 0 0
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+ -0.3815 3.3096 0.0000 H 0 0 0
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+ 19 31 1 0
+ 21 32 1 0
+ 21 33 1 0
+ 22 34 1 0
+ 22 35 1 0
+ 22 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+790-60-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 33 1 V2000
+ -0.9451 -2.0364 -0.0004 C 0 0 0
+ -2.2327 -1.6231 -0.0002 C 0 0 0
+ 0.1237 -1.1136 -0.0008 C 0 0 0
+ -1.9537 -2.9690 0.0012 O 0 0 0
+ -2.5849 -0.2580 -0.0006 C 0 0 0
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+ -1.9410 2.0874 -0.0004 C 0 0 0
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+ 4.8161 -0.0866 0.0011 C 0 0 0
+ 4.5277 1.2772 0.0010 C 0 0 0
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+ -4.6909 -0.5877 0.0000 H 0 0 0
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+ 13 24 1 0
+ 15 25 1 0
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+ 18 28 1 0
+ 19 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+470-90-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 34 1 V2000
+ 1.9113 0.4074 0.1096 P 0 0 0
+ 1.2316 -0.5181 -1.0189 O 0 0 0
+ 3.0587 1.3161 -0.5610 O 0 0 0
+ 0.7919 1.3576 0.7702 O 0 0 0
+ 2.5102 -0.4505 1.1563 O 0 0 0
+ 0.3327 -1.3160 -0.3837 C 0 0 0
+ 3.6793 2.0466 0.4989 C 0 0 0
+ 0.5234 0.8355 2.0730 C 0 0 0
+ -1.0658 -0.8641 -0.2117 C 0 0 0
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+ -0.5382 1.6975 2.7591 C 0 0 0
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+ -1.9008 -1.5041 0.7045 C 0 0 0
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+ -3.2036 -1.0787 0.8609 C 0 0 0
+ -3.6839 -0.0182 0.1107 C 0 0 0
+ -5.3246 0.5115 0.3139 Cl 0 0 0
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+ 2.7513 2.2776 0.0000 H 0 0 0
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+ 12 31 1 0
+ 14 32 1 0
+ 16 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+108342-09-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ -0.5756 -0.2874 -0.4413 C 0 0 1
+ -1.8928 0.3096 -0.0172 C 0 0 0
+ 0.4874 0.0199 0.6153 C 0 0 0
+ -0.7201 -1.7425 -0.5819 N 0 0 0
+ -2.2118 1.5607 -0.3840 O 0 0 0
+ -2.6616 -0.3381 0.6531 O 0 0 0
+ 1.7678 -0.5604 0.2029 N 0 0 0
+ 2.6613 0.1034 0.0467 N 0 3 0
+ 3.5548 0.7671 -0.1096 N 0 5 0
+ -0.5107 0.6118 0.0000 H 0 0 0
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+ -1.5416 -2.1139 0.0000 H 0 0 0
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+ 7 8 2 0
+ 8 9 2 0
+ 1 10 1 0
+ 3 11 1 0
+ 3 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+122-04-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.9701 -0.3094 -0.0013 C 0 0 0
+ -2.4344 -0.4710 -0.0011 C 0 0 0
+ -0.4044 0.9692 -0.0002 C 0 0 0
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+ 8 9 2 0
+ 3 13 1 0
+ 4 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57-92-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 79 81 1 V2000
+ -1.4494 1.0354 -0.0738 C 0 0 1
+ 0.0279 0.5974 0.0356 C 0 0 2
+ -1.4846 1.9253 -1.3364 C 0 0 2
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+ 40 79 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+58336-35-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ 1.3865 -0.0269 -0.1322 C 0 0 0
+ 0.1906 -0.7489 -0.2278 C 0 0 0
+ 1.3256 1.3488 0.0558 C 0 0 0
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+ 15 32 1 0
+ 17 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78-85-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.5978 -0.0501 -0.0018 C 0 0 0
+ -0.7365 -0.6491 -0.0011 C 0 0 0
+ 0.7506 1.4492 0.0002 C 0 0 0
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+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+132742-04-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ 0.5437 0.0178 0.0482 C 0 0 0
+ -0.7552 0.5565 0.0345 C 0 0 0
+ 1.6606 0.8790 0.0938 C 0 0 0
+ 0.7261 -1.3851 0.0105 C 0 0 0
+ -1.8756 -0.3032 -0.0151 C 0 0 0
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+ -4.3558 -0.6481 -0.0784 N 0 3 0
+ 4.5501 -1.7087 0.1599 C 0 0 0
+ 5.3700 0.6175 -0.1637 C 0 0 0
+ -5.2622 -0.4201 -0.8594 O 0 0 0
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+ 23 35 1 0
+ 23 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2782-57-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ 0.0001 -1.7244 -0.0020 C 0 0 0
+ -1.1497 -1.0593 -0.0013 N 0 0 0
+ 1.1496 -1.0594 -0.0015 N 0 0 0
+ 0.0000 -3.0774 0.0024 O 0 0 0
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+ -0.0001 -4.0734 0.0000 H 0 0 0
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+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
+ 5 7 1 0
+ 5 8 1 0
+ 6 9 1 0
+ 6 7 2 0
+ 4 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+72-48-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.8330 0.2677 0.0852 C 0 0 0
+ -0.5634 -1.1172 0.0625 C 0 0 0
+ 0.2794 1.2270 0.2231 C 0 0 0
+ -2.1474 0.7176 -0.0285 C 0 0 0
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+ -1.6100 -2.0240 -0.0681 C 0 0 0
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+ -3.1867 -0.2114 -0.1644 C 0 0 0
+ -2.4182 2.0463 -0.0073 O 0 0 0
+ 1.9376 -0.6257 0.0054 C 0 0 0
+ 1.0643 -2.7613 0.4082 O 0 0 0
+ -2.9127 -1.5685 -0.1760 C 0 0 0
+ 2.7084 1.6638 -0.1340 C 0 0 0
+ -4.4689 0.2203 -0.2761 O 0 0 0
+ 3.2425 -1.0707 -0.1787 C 0 0 0
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+ 18 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+162050-09-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.0931 0.0216 0.0055 C 0 0 0
+ 0.7505 -1.1585 0.0051 O 0 0 0
+ 1.0388 1.0306 0.0024 C 0 0 0
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+ -2.2144 -1.0094 0.0006 C 0 0 0
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+ -4.0890 -0.4168 -0.0021 Br 0 0 0
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+ 8 12 1 0
+ 10 13 2 0
+ 10 14 1 0
+ 5 6 2 0
+ 8 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+959-23-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 0.2496 1.3526 -0.0038 C 0 0 0
+ -0.9326 0.4910 -0.0033 C 0 0 0
+ 0.1205 2.5633 0.0002 O 0 0 0
+ 1.5996 0.7540 -0.0028 C 0 0 0
+ -2.1669 1.0383 0.0014 C 0 0 0
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+ 18 30 1 0
+ 18 31 1 0
+ 18 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6393-01-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -1.1765 0.7340 0.0016 C 0 0 0
+ -1.2207 -0.6537 0.0006 C 0 0 0
+ 0.0411 1.3861 0.0016 C 0 0 0
+ -2.4569 1.5288 -0.0035 C 0 0 0
+ -0.0408 -1.3861 -0.0004 C 0 0 0
+ -2.4549 -1.3146 0.0010 N 0 0 0
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+ 1.1764 -0.7342 -0.0004 C 0 0 0
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+ -1.9076 2.4137 0.0000 H 0 0 0
+ -3.3418 2.0781 0.0000 H 0 0 0
+ -3.0062 0.6439 0.0000 H 0 0 0
+ -0.0740 -2.4271 0.0000 H 0 0 0
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+ 5 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+612-23-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.2559 0.6961 -0.4569 C 0 0 0
+ 0.7304 -0.5331 -0.0393 C 0 0 0
+ 1.0855 1.8019 -0.4325 C 0 0 0
+ -1.1637 0.8296 -0.9447 C 0 0 0
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+ -0.1576 -1.7171 -0.0658 N 0 3 0
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+ -2.2422 1.2235 0.4454 Cl 0 0 0
+ 2.8636 0.4487 0.4276 C 0 0 0
+ -0.4229 -2.3026 0.9687 O 0 0 0
+ -0.6229 -2.1058 -1.1222 O 0 5 0
+ 0.6859 2.7057 0.0000 H 0 0 0
+ -1.8645 0.1329 0.0000 H 0 0 0
+ -0.8301 -0.1006 0.0000 H 0 0 0
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+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 7 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99346-49-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ -4.2424 -0.9427 -0.3564 N 0 0 0
+ -5.1849 0.0173 -0.4567 C 0 0 0
+ -3.0945 -0.6937 0.3014 C 0 0 0
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+ -4.5126 -1.8467 0.0000 H 0 0 0
+ -5.6059 1.9943 0.0000 H 0 0 0
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+ 9 16 1 0
+ 9 17 1 0
+ 10 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+844-26-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 1.3496 0.1734 0.9185 C 0 0 0
+ -0.0289 0.2807 2.0106 S 0 0 0
+ 1.7856 1.3010 0.2386 C 0 0 0
+ 2.0003 -1.0326 0.7433 C 0 0 0
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+ 0.0811 -0.9729 2.6706 O 0 0 0
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+ 1.1493 2.4897 0.4135 O 0 0 0
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+ -2.2250 0.9193 0.5136 C 0 0 0
+ -1.4776 -1.3542 0.3738 C 0 0 0
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+ -3.2557 0.6335 -0.3717 C 0 0 0
+ -2.0860 2.1757 1.0138 O 0 0 0
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+ -3.3952 -0.6447 -0.8785 C 0 0 0
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+ 9 12 2 0
+ 17 18 1 0
+ 4 21 1 0
+ 8 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 16 25 1 0
+ 18 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+25956-17-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 48 1 V2000
+ -4.2813 0.8386 0.4323 C 0 0 0
+ -5.3885 1.4469 1.0723 C 0 0 0
+ -3.8178 -0.4642 0.9082 C 0 0 0
+ -3.6590 1.4879 -0.6399 C 0 0 0
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+ -2.7582 -1.0815 0.3213 N 0 0 0
+ -4.4878 -1.0602 1.9796 C 0 0 0
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+ -0.7410 -2.1766 0.4596 C 0 0 0
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+ -2.7555 1.3064 0.0000 H 0 0 0
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+ 18 47 1 0
+ 30 48 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2415-85-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 27 1 V2000
+ -0.2232 -1.2169 0.1123 N 0 0 0
+ -1.2965 -0.4031 0.0670 C 0 0 0
+ 1.0668 -0.6773 0.0586 C 0 0 0
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+ 14 26 1 0
+ 14 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13360-63-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ 0.0192 -0.4832 0.0000 C 0 0 0
+ -1.2413 0.3841 0.0000 C 0 0 0
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+ -2.4791 -0.5152 0.0000 C 0 0 0
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+ 5 15 1 0
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+ 6 17 1 0
+ 6 18 1 0
+ 6 19 1 0
+ 7 20 1 0
+ 7 21 1 0
+ 7 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2645-07-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -0.1870 -0.6494 -0.0045 C 0 0 0
+ -1.1979 -1.6121 -0.0037 C 0 0 0
+ -0.5221 0.7054 -0.0031 C 0 0 0
+ 1.2324 -1.0631 -0.0006 C 0 0 0
+ -2.5201 -1.2193 -0.0016 C 0 0 0
+ -1.8487 1.0848 -0.0009 C 0 0 0
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+ 1.5212 -2.2438 0.0032 O 0 0 0
+ -2.8455 0.1256 -0.0001 C 0 0 0
+ 3.6124 -0.5412 0.0024 C 0 0 0
+ -4.2665 0.5399 0.0017 N 0 3 0
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+ -4.5560 1.7230 0.0029 O 0 0 0
+ -5.1464 -0.3023 0.0019 O 0 5 0
+ 5.8279 0.5484 0.0036 O 0 0 0
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+ -0.9555 -2.6195 0.0000 H 0 0 0
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+ -3.2714 -1.9329 0.0000 H 0 0 0
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+ 2 17 1 0
+ 3 18 1 0
+ 5 19 1 0
+ 6 20 1 0
+ 7 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+60692-90-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 35 1 V2000
+ -0.1154 -0.3448 -0.1046 C 0 0 0
+ -0.0182 -1.7190 -0.1918 C 0 0 0
+ 1.0786 0.5303 -0.0864 C 0 0 0
+ -1.4015 0.2500 -0.0238 C 0 0 0
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+ -1.5483 1.6418 0.0681 C 0 0 0
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+ -2.4049 -1.9671 -0.1366 C 0 0 0
+ 3.4587 0.8612 -0.1358 C 0 0 0
+ 1.9942 2.7524 0.0214 C 0 0 0
+ -3.8241 0.0210 0.0447 C 0 0 0
+ -2.7956 2.1840 0.1447 C 0 0 0
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+ -3.9301 1.3753 0.1329 C 0 0 0
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+ -1.0600 -3.5541 0.0000 H 0 0 0
+ -0.0645 2.3158 0.0000 H 0 0 0
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+ -4.6824 -0.5739 0.0000 H 0 0 0
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+ -4.8764 1.8170 0.0000 H 0 0 0
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+ 16 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+54-31-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ -0.0006 1.3294 -0.0334 C 0 0 0
+ -0.6963 0.1090 -0.0316 C 0 0 0
+ 1.3974 1.3273 -0.0323 C 0 0 0
+ -0.7392 2.6030 -0.0424 C 0 0 0
+ 0.0116 -1.0854 -0.0288 C 0 0 0
+ -2.0847 0.0973 -0.0321 N 0 0 0
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+ -0.0742 3.7686 0.0831 O 0 0 0
+ -1.9485 2.6033 -0.1630 O 0 0 0
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+ -4.2903 -0.9147 -0.0313 C 0 0 0
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+ -5.0645 -0.7792 -1.1230 C 0 0 0
+ -5.0652 -0.7816 1.0575 O 0 0 0
+ -6.3814 -0.5452 -0.6648 C 0 0 0
+ -6.3339 -0.5553 0.6794 C 0 0 0
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+ -0.4977 -1.9902 0.0000 H 0 0 0
+ -2.6114 0.9921 0.0000 H 0 0 0
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+ -3.1019 -2.1729 0.0000 H 0 0 0
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+ 18 30 1 0
+ 20 31 1 0
+ 21 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+89415-69-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ 0.6688 -0.3331 -0.0007 C 0 0 0
+ -0.6688 0.3331 0.0001 C 0 0 0
+ 1.7904 0.4100 0.0002 O 0 0 0
+ 0.7433 -1.5433 0.0029 O 0 0 0
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+ -0.7433 1.5433 0.0016 O 0 0 0
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+ -3.0901 0.2373 0.0000 C 0 0 0
+ 4.1897 0.8266 0.0007 C 0 0 0
+ -4.1897 -0.8266 -0.0012 C 0 0 0
+ 5.9495 -0.0498 -0.0004 Br 0 0 0
+ -5.9495 0.0498 -0.0002 Br 0 0 0
+ 2.4976 -1.1510 0.0000 H 0 0 0
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+ -3.9309 0.9293 0.0000 H 0 0 0
+ 4.7822 1.7403 0.0000 H 0 0 0
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+ -4.7822 -1.7403 0.0000 H 0 0 0
+ -3.3489 -1.5186 0.0000 H 0 0 0
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+ 8 15 1 0
+ 8 16 1 0
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+ 9 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106-87-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ -1.9174 0.9158 0.3166 C 0 0 0
+ -2.2329 -0.5387 0.3999 C 0 0 0
+ -2.3473 0.1727 -0.8301 O 0 0 0
+ -0.4921 1.3638 0.1369 C 0 0 0
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+ 1.9277 0.7635 0.1336 C 0 0 0
+ 2.9491 -0.3042 0.5306 C 0 0 0
+ 2.4815 -0.1543 -0.8114 O 0 0 0
+ -2.5912 1.7569 0.0000 H 0 0 0
+ -3.1785 -1.0557 0.0000 H 0 0 0
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+ -0.9681 2.3307 0.0000 H 0 0 0
+ -1.9401 -2.2311 0.0000 H 0 0 0
+ -0.5487 -2.4579 0.0000 H 0 0 0
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+ 7 18 1 0
+ 7 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+26921-17-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 57 57 1 V2000
+ -4.7646 -2.6655 -0.2863 C 0 0 0
+ -5.3834 -1.4423 -0.4710 C 0 0 0
+ -3.6855 -2.8078 0.5953 N 0 0 0
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+ -4.9661 -0.3332 0.1971 O 0 0 0
+ -6.3910 -1.3905 -1.3164 N 0 0 0
+ -2.5697 -3.3544 -0.1880 C 0 0 0
+ -4.0665 -3.8432 1.5651 C 0 0 0
+ -6.5141 -3.0053 -1.8614 S 0 0 0
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+ -4.0331 2.3327 0.1741 O 0 0 0
+ -5.8920 4.4116 0.7398 N 0 0 0
+ -6.7931 5.4716 0.2681 C 0 0 0
+ -6.6511 5.6246 -1.2476 C 0 0 0
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+ -3.3134 -3.9167 0.0000 H 0 0 0
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+ -4.9500 -3.5454 0.0000 H 0 0 0
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+ 26 56 1 0
+ 28 57 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99520-58-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 40 1 V2000
+ 0.0159 -0.5050 0.0029 C 0 0 0
+ -1.3542 -0.6938 0.0020 C 0 0 0
+ 0.6463 0.8037 0.0020 C 0 0 0
+ 0.9423 -1.5411 -0.0012 C 0 0 0
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+ -0.1787 1.8936 0.0012 C 0 0 0
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+ 0.4214 -2.8375 -0.0063 C 0 0 0
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+ -3.6941 -3.1209 0.0000 H 0 0 0
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+ -2.0602 3.8043 0.0000 H 0 0 0
+ -5.1250 -1.2136 0.0000 H 0 0 0
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+ -4.4480 3.4812 0.0000 H 0 0 0
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+ 19 32 1 0
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+ 22 34 1 0
+ 23 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+60564-31-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.6426 -0.4610 0.0267 C 0 0 0
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+ -0.2218 0.8740 -0.0562 C 0 0 0
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+ -4.4253 -1.0827 0.0597 C 0 0 0
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+ -4.7990 0.2499 -0.0256 C 0 0 0
+ 3.5094 0.4599 -0.0237 N 0 3 0
+ 3.9752 1.2258 0.8009 O 0 0 0
+ 4.2333 -0.0454 -0.8628 O 0 5 0
+ -0.0142 -2.4813 0.0000 H 0 0 0
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+ 8 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+746-53-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.7431 0.1502 -0.0020 C 0 0 0
+ -0.7431 0.1503 -0.0017 C 0 0 0
+ 1.1920 1.4811 -0.0002 C 0 0 0
+ 1.6690 -0.8837 0.0013 C 0 0 0
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+ -1.6690 -0.8837 -0.0030 C 0 0 0
+ 0.0000 2.3619 0.0014 C 0 0 0
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+ -2.5554 1.7525 0.0006 C 0 0 0
+ -3.0256 -0.5998 -0.0017 C 0 0 0
+ -1.2075 -2.2901 -0.0052 N 0 3 0
+ 0.0000 3.5762 0.0032 O 0 0 0
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+ -1.0274 -2.8737 1.0486 O 0 5 0
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+ -5.3094 2.1520 0.0015 O 0 5 0
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+ 11 29 1 0
+ 12 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6673-35-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 41 1 V2000
+ -0.8447 -0.6527 -0.4912 C 0 0 0
+ -1.9596 -1.4321 -0.7644 C 0 0 0
+ -0.9976 0.6855 -0.1598 C 0 0 0
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+ -3.2220 -0.8760 -0.7066 C 0 0 0
+ -2.2598 1.2430 -0.1017 C 0 0 0
+ 1.3231 -0.1630 -0.2176 C 0 0 0
+ -3.3757 0.4637 -0.3749 C 0 0 0
+ 2.7483 -0.7180 -0.2578 C 0 0 0
+ -4.6565 1.0286 -0.3161 N 0 0 0
+ 3.7389 0.3948 0.0904 C 0 0 0
+ 2.8727 -1.7803 0.6898 O 0 0 0
+ -5.6025 0.4736 0.4671 C 0 0 0
+ 5.1073 -0.1380 0.0518 N 0 0 0
+ -7.0135 1.0020 0.4340 C 0 0 0
+ -5.3183 -0.4513 1.1986 O 0 0 0
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+ 7.2523 0.4288 1.0885 C 0 0 0
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+ -1.8600 -2.4495 0.0000 H 0 0 0
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+ 19 40 1 0
+ 19 41 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+93261-88-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ -0.4801 -0.2794 -0.0024 C 0 0 0
+ -1.6342 0.5501 -0.0291 C 0 0 0
+ 0.6137 0.5814 -0.0068 C 0 0 0
+ -0.4482 -1.7584 0.0301 C 0 0 0
+ -1.1936 1.8378 -0.0479 C 0 0 0
+ -3.0475 0.0988 -0.0349 C 0 0 0
+ 0.1440 1.8469 -0.0345 O 0 0 0
+ 1.9697 0.2000 0.0146 C 0 0 0
+ 0.1782 -2.4685 -0.9953 C 0 0 0
+ -1.0390 -2.4489 1.0889 C 0 0 0
+ -2.0584 3.0389 -0.0792 N 0 3 0
+ -3.9075 0.4793 0.9937 C 0 0 0
+ -3.5215 -0.7022 -1.0717 C 0 0 0
+ 3.0486 1.2521 0.0064 C 0 0 0
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+ -1.0053 -3.8280 1.1135 C 0 0 0
+ -1.5581 4.1493 -0.0941 O 0 0 0
+ -3.2702 2.9168 -0.0900 O 0 5 0
+ -5.2210 0.0567 0.9833 C 0 0 0
+ -4.8374 -1.1192 -1.0720 C 0 0 0
+ 4.8117 0.3830 0.0412 Br 0 0 0
+ -0.3875 -4.5262 0.0913 C 0 0 0
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+ 21 34 1 0
+ 23 35 1 0
+ 24 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88598-56-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 42 1 V2000
+ 0.5829 -0.6558 0.0005 C 0 0 0
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+ 1.1463 0.6365 0.0131 C 0 0 0
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+ -1.0517 1.6211 0.0029 C 0 0 0
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+ -2.7665 -2.2370 -0.0329 C 0 0 0
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+ -3.9228 1.3416 -0.0175 N 0 3 0
+ 4.8527 -0.2470 0.0478 C 0 0 0
+ 4.5601 2.1810 0.4653 C 0 0 0
+ -4.8723 1.3859 0.7442 O 0 0 0
+ -3.7081 2.2687 -0.7777 O 0 5 0
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+ 16 31 1 0
+ 17 32 1 0
+ 19 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+ 20 36 1 0
+ 23 37 1 0
+ 23 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+420-46-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.0000 0.0000 -0.1013 C 0 0 0
+ 0.0000 0.0000 -1.6313 C 0 0 0
+ -0.0125 1.3189 0.3651 F 0 0 0
+ -1.1360 -0.6703 0.3651 F 0 0 0
+ 1.1485 -0.6486 0.3651 F 0 0 0
+ 0.0000 0.9892 0.0000 H 0 0 0
+ -0.9892 0.0000 0.0000 H 0 0 0
+ 0.0000 -0.9892 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+832-69-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 1.0321 -0.3925 -0.0015 C 0 0 0
+ -0.4201 -0.5894 -0.0011 C 0 0 0
+ 1.5382 0.9271 -0.0008 C 0 0 0
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+ -4.2117 -1.0174 0.0000 H 0 0 0
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+ 9 20 1 0
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+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 15 26 1 0
+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+124-19-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 27 1 V2000
+ 0.7417 -0.3449 -0.1483 C 0 0 0
+ -0.4927 0.5524 -0.0391 C 0 0 0
+ 2.0028 0.4943 0.0673 C 0 0 0
+ -1.7538 -0.2868 -0.2548 C 0 0 0
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+ -5.0649 -0.2863 0.5120 O 0 0 0
+ -0.0301 -1.1786 0.0000 H 0 0 0
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+ -1.2294 1.4173 0.0000 H 0 0 0
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+ -2.5256 -1.1205 0.0000 H 0 0 0
+ -1.0171 -1.1517 0.0000 H 0 0 0
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+ -3.7250 1.4754 0.0000 H 0 0 0
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+ 8 25 1 0
+ 9 26 1 0
+ 9 27 1 0
+ 9 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+122033-85-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 38 1 V2000
+ -0.3141 -0.2410 -0.0205 C 0 0 0
+ -1.1869 -1.3706 -0.4715 C 0 0 2
+ 1.0849 -0.3824 0.0423 C 0 0 0
+ -0.8636 0.9423 0.3763 C 0 0 0
+ -2.6392 -1.0529 -0.7774 C 0 0 1
+ -2.2372 -1.6777 0.4417 O 0 0 0
+ 1.8806 0.7963 0.0921 C 0 0 0
+ 1.7594 -1.6089 0.1275 C 0 0 0
+ -2.3531 1.0946 0.5057 C 0 0 1
+ -0.0635 2.0630 0.6193 C 0 0 0
+ -3.0701 0.3893 -0.6280 C 0 0 1
+ 1.2833 2.0142 0.4509 C 0 0 0
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+ 3.0971 -1.6591 -0.1435 C 0 0 0
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+ -2.7927 0.5928 1.7665 O 0 0 0
+ -2.8572 1.0905 -1.8546 O 0 0 0
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+ -0.6073 -2.2201 0.0000 H 0 0 0
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+ -0.5176 2.9858 0.0000 H 0 0 0
+ -4.0985 0.3916 0.0000 H 0 0 0
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+ 17 31 1 0
+ 18 32 1 0
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+ 19 34 1 0
+ 19 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2798-25-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.7779 0.7934 0.2503 C 0 0 0
+ -0.7952 -0.6081 0.1683 C 0 0 0
+ 0.3294 1.5078 0.4756 O 0 0 0
+ -1.9879 1.4726 0.1070 C 0 0 0
+ 0.4940 -1.3238 0.2478 C 0 0 0
+ -1.9945 -1.3107 0.0029 C 0 0 0
+ 1.4993 0.9317 0.1774 C 0 0 0
+ -3.1692 0.7773 -0.0806 C 0 0 0
+ 1.6764 -0.4537 0.0648 C 0 0 0
+ 0.5764 -2.5227 0.4458 O 0 0 0
+ -3.1814 -0.6124 -0.1262 C 0 0 0
+ -1.9927 -2.6670 -0.0311 O 0 0 0
+ 2.6141 1.7549 -0.0316 C 0 0 0
+ -4.3329 1.4614 -0.2216 O 0 0 0
+ 2.9311 -1.0028 -0.2161 C 0 0 0
+ 3.8476 1.2072 -0.3216 C 0 0 0
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+ -5.3651 0.4888 -0.3971 C 0 0 0
+ 4.0157 -0.1645 -0.4114 C 0 0 0
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+ -4.0781 -1.1200 0.0000 H 0 0 0
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+ 18 26 1 0
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+ 18 28 1 0
+ 19 29 1 0
+ 20 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92-52-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ 0.7420 -0.0002 -0.0019 C 0 0 0
+ -0.7420 0.0003 -0.0021 C 0 0 0
+ 1.4414 1.1330 -0.4113 C 0 0 0
+ 1.4409 -1.1321 0.4131 C 0 0 0
+ -1.4414 -1.1329 -0.4115 C 0 0 0
+ -1.4410 1.1322 0.4129 C 0 0 0
+ 2.8218 1.1271 -0.4092 C 0 0 0
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+ -2.8217 -1.1272 -0.4092 C 0 0 0
+ -2.8209 1.1269 0.4112 C 0 0 0
+ 3.5104 -0.0010 -0.0017 C 0 0 0
+ -3.5104 0.0007 -0.0014 C 0 0 0
+ 0.9566 2.0062 0.0000 H 0 0 0
+ 0.9560 -2.0052 0.0000 H 0 0 0
+ -0.9566 -2.0061 0.0000 H 0 0 0
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+ -3.3108 1.9973 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+88-16-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -1.3108 -0.5073 -0.0005 C 0 0 0
+ -1.8127 -1.8131 -0.0014 F 0 0 0
+ -1.7598 0.1657 -1.1418 F 0 0 0
+ -1.7583 0.1636 1.1427 F 0 0 0
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+ 0.9197 0.6306 -0.0009 C 0 0 0
+ 0.8543 -1.7635 0.0026 C 0 0 0
+ 0.0933 2.1573 0.0011 Cl 0 0 0
+ 2.3029 0.5923 -0.0014 C 0 0 0
+ 2.2360 -1.8011 0.0021 C 0 0 0
+ 2.9602 -0.6233 -0.0026 C 0 0 0
+ 0.3117 -2.6472 0.0000 H 0 0 0
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+ 2 1 1 0
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+ 9 6 1 0
+ 10 7 2 0
+ 11 9 2 0
+ 10 11 1 0
+ 7 12 1 0
+ 9 13 1 0
+ 10 14 1 0
+ 11 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+108-83-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 27 1 V2000
+ 1.2960 0.1540 0.8321 C 0 0 0
+ 0.0000 0.0001 0.0786 C 0 0 0
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+ -1.2960 -0.1541 0.8321 C 0 0 0
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+ -2.4657 -0.1233 -0.1536 C 0 0 0
+ -3.6399 -0.9164 0.4235 C 0 0 0
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+ -2.1916 -1.0630 0.0000 H 0 0 0
+ -4.1878 -0.1052 0.0000 H 0 0 0
+ -4.4511 -1.4643 0.0000 H 0 0 0
+ -3.0920 -1.7276 0.0000 H 0 0 0
+ -1.9576 1.6046 0.0000 H 0 0 0
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+ -3.8344 1.0474 0.0000 H 0 0 0
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+ 9 23 1 0
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+ 10 26 1 0
+ 10 27 1 0
+ 10 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99601-30-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.4129 0.5496 -0.0495 C 0 0 0
+ -1.1841 -0.6078 -0.1834 C 0 0 0
+ 1.0414 0.4222 0.0034 C 0 0 0
+ -1.2630 1.6005 -0.0014 N 0 0 0
+ -2.5033 -0.1889 -0.2052 N 0 0 0
+ -0.5708 -1.8605 -0.2647 C 0 0 0
+ 1.6151 -0.8709 -0.0831 C 0 0 0
+ 1.8285 1.4894 0.1293 N 0 0 0
+ -2.4983 1.1703 -0.0962 C 0 0 0
+ -3.6848 -1.0459 -0.3312 C 0 0 0
+ 0.7786 -1.9952 -0.2171 C 0 0 0
+ 2.9448 -1.0026 -0.0361 N 0 0 0
+ 3.1345 1.3350 0.1724 C 0 0 0
+ -3.6220 1.9706 -0.0822 N 0 0 0
+ -4.0711 -1.5877 1.0465 C 0 0 0
+ 3.7021 0.0646 0.0894 C 0 0 0
+ 5.2005 -0.0869 0.1421 C 0 0 0
+ -1.1614 -2.7100 0.0000 H 0 0 0
+ -3.9024 -0.0344 0.0000 H 0 0 0
+ -4.6981 -0.8365 0.0000 H 0 0 0
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+ -3.5236 3.0006 0.0000 H 0 0 0
+ -4.5632 1.5408 0.0000 H 0 0 0
+ -4.9136 -0.9870 0.0000 H 0 0 0
+ -4.6718 -2.4302 0.0000 H 0 0 0
+ -3.2286 -2.1884 0.0000 H 0 0 0
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+ 14 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 15 26 1 0
+ 15 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91134-58-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ -1.4009 0.0120 -0.0399 C 0 0 0
+ -2.5717 -0.6496 0.0726 O 0 0 0
+ -1.6879 1.3521 -0.2017 C 0 0 0
+ -0.1093 -0.5647 0.0060 C 0 0 0
+ -3.5862 0.2218 -0.0120 C 0 0 0
+ -3.0859 1.4661 -0.1813 C 0 0 0
+ 0.9901 0.2216 -0.1210 C 0 0 0
+ -5.0238 -0.1229 0.0676 N 0 3 0
+ 2.2795 -0.3541 -0.0752 C 0 0 0
+ -5.8658 0.7527 -0.0219 O 0 0 0
+ -5.3645 -1.2819 0.2226 O 0 5 0
+ 3.3727 0.4278 -0.2016 O 0 0 0
+ 2.4047 -1.5550 0.0782 O 0 0 0
+ 4.5093 -0.4341 -0.1151 C 0 0 0
+ 5.7887 0.3937 -0.2516 C 0 0 0
+ 5.8479 1.4301 0.8723 C 0 0 0
+ 7.0055 -0.5291 -0.1590 C 0 0 0
+ -1.0190 2.1138 0.0000 H 0 0 0
+ -0.0076 -1.5733 0.0000 H 0 0 0
+ -3.6188 2.3284 0.0000 H 0 0 0
+ 0.8884 1.2302 0.0000 H 0 0 0
+ 3.8075 -1.1656 0.0000 H 0 0 0
+ 5.1547 -1.2158 0.0000 H 0 0 0
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+ 6.8600 1.3723 0.0000 H 0 0 0
+ 5.9057 2.4422 0.0000 H 0 0 0
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+ 6.3929 -1.3368 0.0000 H 0 0 0
+ 7.8132 -1.1417 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 15 24 1 0
+ 16 25 1 0
+ 16 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+122-40-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 33 1 V2000
+ 1.8564 -0.2475 -0.4019 C 0 0 0
+ 0.9690 -1.3198 -0.8757 C 0 0 0
+ 2.4139 -0.3108 0.8798 C 0 0 0
+ 2.1525 0.8392 -1.2326 C 0 0 0
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+ -1.7261 -3.1534 0.3809 O 0 0 0
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+ -3.7977 1.8066 -0.4594 C 0 0 0
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+ -1.8539 1.4013 0.0000 H 0 0 0
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+ -4.6908 1.5665 0.0000 H 0 0 0
+ -3.9305 0.8914 0.0000 H 0 0 0
+ -3.8803 3.4016 0.0000 H 0 0 0
+ -5.1794 3.5531 0.0000 H 0 0 0
+ -5.3309 2.2540 0.0000 H 0 0 0
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+ 11 26 1 0
+ 13 27 1 0
+ 13 28 1 0
+ 14 29 1 0
+ 14 30 1 0
+ 15 31 1 0
+ 15 32 1 0
+ 15 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2491-06-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 16 1 V2000
+ -2.4012 -0.9855 0.0774 C 0 0 0
+ -2.9465 0.2912 0.6637 C 0 0 0
+ -1.2428 -1.4907 0.5299 O 0 0 0
+ -3.0091 -1.5570 -0.7965 O 0 0 0
+ -4.1304 0.7128 -0.0971 N 0 0 0
+ -5.0078 1.4202 0.8452 C 0 0 0
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+ -2.0633 0.4293 0.0000 H 0 0 0
+ -2.8630 1.1812 0.0000 H 0 0 0
+ -0.4234 -1.8480 0.0000 H 0 0 0
+ -4.4467 2.1161 0.0000 H 0 0 0
+ -5.7037 1.9813 0.0000 H 0 0 0
+ -5.5689 0.7243 0.0000 H 0 0 0
+ -2.8595 1.3337 0.0000 H 0 0 0
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+ -4.4829 2.0827 0.0000 H 0 0 0
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+ 3 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3416-21-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 43 1 V2000
+ 0.2556 -0.9443 0.1496 C 0 0 0
+ 1.1911 -2.1258 0.2524 C 0 0 0
+ 0.7736 0.3597 0.0641 C 0 0 0
+ -1.0864 -1.1615 0.1355 C 0 0 0
+ 2.7021 -1.8529 0.2543 C 0 0 0
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+ -0.0709 1.4627 -0.0236 C 0 0 0
+ -1.9330 -0.0604 0.0462 C 0 0 0
+ -1.9551 -2.3952 0.1961 C 0 0 0
+ 3.1644 -0.4191 0.1526 C 0 0 0
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+ -1.4571 1.2612 -0.0304 C 0 0 0
+ -3.2882 -0.3722 0.0386 C 0 0 0
+ -3.4071 -1.8740 0.1308 C 0 0 0
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+ -4.1802 0.6536 -0.0439 C 0 0 0
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+ -3.7316 1.9748 -0.1138 C 0 0 0
+ -5.6587 0.3623 -0.0557 C 0 0 0
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+ -4.4375 2.7470 0.0000 H 0 0 0
+ -5.8609 1.3888 0.0000 H 0 0 0
+ -6.6852 0.1601 0.0000 H 0 0 0
+ -5.4565 -0.6642 0.0000 H 0 0 0
+ 1 2 1 0
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+ 2 5 1 0
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+ 9 13 2 0
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+ 19 21 1 0
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+ 16 31 1 0
+ 17 32 1 0
+ 18 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+ 22 37 1 0
+ 22 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1854-26-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 1.1498 -0.0339 0.0988 N 0 0 0
+ 0.1226 -0.8918 0.0429 C 0 0 0
+ 0.7126 1.2766 -0.4051 C 0 0 0
+ 2.4935 -0.3494 0.5899 C 0 0 0
+ -1.0058 -0.3571 -0.4418 N 0 0 0
+ 0.2067 -2.0510 0.4002 O 0 0 0
+ -0.7665 1.0548 -0.7761 C 0 0 0
+ 0.8010 2.2436 0.6432 O 0 0 0
+ 3.3001 -0.8136 -0.4945 O 0 0 0
+ -2.2764 -1.0661 -0.6119 C 0 0 0
+ -1.5926 1.8848 0.0429 O 0 0 0
+ -3.0557 -0.9395 0.5792 O 0 0 0
+ 1.6763 1.3883 0.0000 H 0 0 0
+ 3.2818 0.2160 0.0000 H 0 0 0
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+ -0.4618 1.9758 0.0000 H 0 0 0
+ 0.8893 3.2097 0.0000 H 0 0 0
+ 4.1409 -1.2975 0.0000 H 0 0 0
+ -2.7082 -1.9348 0.0000 H 0 0 0
+ -1.5743 -1.7355 0.0000 H 0 0 0
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+ -4.0133 -0.7839 0.0000 H 0 0 0
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+ 4 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97461-40-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ -1.2467 -0.0067 0.0373 C 0 0 0
+ -2.4225 -0.6065 -0.2430 O 0 0 0
+ -1.5227 1.2476 0.5409 C 0 0 0
+ 0.0407 -0.5671 -0.1470 C 0 0 0
+ -3.4302 0.2218 0.0647 C 0 0 0
+ -2.9200 1.3751 0.5509 C 0 0 0
+ 1.1452 0.1497 0.1782 C 0 0 0
+ -4.8703 -0.0780 -0.1018 N 0 3 0
+ 2.4320 -0.4105 -0.0060 C 0 0 0
+ -5.7053 0.7515 0.2117 O 0 0 0
+ -5.2202 -1.1541 -0.5524 O 0 5 0
+ 3.5296 0.3018 0.3171 N 0 0 0
+ 2.5474 -1.5360 -0.4564 O 0 0 0
+ 4.8614 -0.2780 0.1265 C 0 0 0
+ 5.8659 0.8378 -0.1688 C 0 0 0
+ 5.2816 -1.0192 1.3973 C 0 0 0
+ 5.4457 1.5791 -1.4395 C 0 0 0
+ -0.8737 1.9837 0.0000 H 0 0 0
+ 0.1216 -1.5451 0.0000 H 0 0 0
+ -3.4175 2.2210 0.0000 H 0 0 0
+ 1.0643 1.1277 0.0000 H 0 0 0
+ 3.4487 1.2798 0.0000 H 0 0 0
+ 4.2049 -1.0074 0.0000 H 0 0 0
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+ 4.4279 -1.5032 0.0000 H 0 0 0
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+ 4.5920 1.0952 0.0000 H 0 0 0
+ 1 2 1 0
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+ 15 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+ 16 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+638-07-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ -0.2716 -1.0481 0.0000 C 0 0 0
+ -1.4129 -0.0640 0.0000 C 0 0 0
+ 1.0366 -0.3001 0.0000 C 0 0 0
+ -2.6803 -0.5061 0.0000 O 0 0 0
+ -1.1872 1.1230 0.0000 O 0 0 0
+ 2.3386 -1.0590 0.0000 C 0 0 0
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+ -3.7800 0.4421 0.0000 C 0 0 0
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+ -5.1082 -0.3174 0.0000 C 0 0 0
+ -1.1017 -1.8151 0.0000 H 0 0 0
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+ -2.9499 1.2092 0.0000 H 0 0 0
+ -4.4483 1.3535 0.0000 H 0 0 0
+ -5.6692 0.6637 0.0000 H 0 0 0
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+ 1 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+ 10 17 1 0
+ 10 18 1 0
+ 10 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+122-59-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 0.8835 0.3272 -0.0007 C 0 0 0
+ -0.4152 0.7274 0.0002 O 0 0 0
+ 1.9010 1.2701 0.0003 C 0 0 0
+ 1.1940 -1.0251 0.0030 C 0 0 0
+ -1.2127 -0.4584 -0.0013 C 0 0 0
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+ -3.6121 -1.0404 -0.0014 O 0 0 0
+ -2.9959 1.0818 0.0015 O 0 0 0
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+ -1.5833 -1.4267 0.0000 H 0 0 0
+ -0.2925 -0.9361 0.0000 H 0 0 0
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+ 4 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+105427-00-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 2.8809 0.2454 -0.4242 C 0 0 0
+ 1.7784 -0.5424 0.2353 C 0 0 0
+ 2.9855 1.7364 -0.0972 C 0 0 0
+ 3.9124 0.7749 0.4111 O 0 0 0
+ 3.2650 -0.2036 -1.8355 C 0 0 0
+ 0.4908 -0.1998 0.0321 N 0 0 0
+ 2.0498 -1.4847 0.9489 O 0 0 0
+ -0.5809 -0.9657 0.6732 C 0 0 0
+ -1.9156 -0.3824 0.2866 C 0 0 0
+ -2.5724 -0.8452 -0.8379 C 0 0 0
+ -2.4856 0.6118 1.0601 C 0 0 0
+ -3.7969 -0.3100 -1.1926 C 0 0 0
+ -3.7097 1.1467 0.7056 C 0 0 0
+ -4.3641 0.6878 -0.4225 C 0 0 0
+ 3.5096 2.5739 0.0000 H 0 0 0
+ 2.0461 2.0421 0.0000 H 0 0 0
+ 2.5143 -0.8458 0.0000 H 0 0 0
+ 3.9072 -0.9543 0.0000 H 0 0 0
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+ 0.3137 0.7721 0.0000 H 0 0 0
+ -1.1317 -1.7858 0.0000 H 0 0 0
+ 0.1278 -1.6541 0.0000 H 0 0 0
+ -2.4729 -1.8281 0.0000 H 0 0 0
+ -1.8260 1.3473 0.0000 H 0 0 0
+ -4.4579 -1.0442 0.0000 H 0 0 0
+ -3.8081 2.1297 0.0000 H 0 0 0
+ -5.3280 0.9045 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
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+ 2 6 1 0
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+ 8 21 1 0
+ 8 22 1 0
+ 10 23 1 0
+ 11 24 1 0
+ 12 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1197-55-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.1285 0.0084 -0.6285 C 0 0 0
+ 0.5329 -1.1925 -0.4493 C 0 0 0
+ 0.5350 1.2043 -0.4227 C 0 0 0
+ -1.5738 0.0142 -1.0552 C 0 0 0
+ 1.8593 -1.2014 -0.0639 C 0 0 0
+ 1.8609 1.2027 -0.0373 C 0 0 0
+ -2.4578 -0.0021 0.1652 C 0 0 0
+ 2.5286 -0.0022 0.1437 C 0 0 0
+ -3.7930 -0.0001 0.0268 O 0 0 0
+ -1.9648 -0.0169 1.2682 O 0 0 0
+ 3.8697 -0.0075 0.5339 N 0 0 0
+ 0.0183 -2.0567 0.0000 H 0 0 0
+ 0.0252 2.0714 0.0000 H 0 0 0
+ -1.0739 0.8870 0.0000 H 0 0 0
+ -2.0862 0.8797 0.0000 H 0 0 0
+ 2.3656 -2.0705 0.0000 H 0 0 0
+ 2.3720 2.0690 0.0000 H 0 0 0
+ -4.7988 0.0014 0.0000 H 0 0 0
+ 4.3692 -0.8806 0.0000 H 0 0 0
+ 4.3761 0.8616 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
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+ 3 6 2 0
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+ 3 13 1 0
+ 4 14 1 0
+ 4 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 9 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2113-57-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -0.9610 -0.6737 0.0878 C 0 0 0
+ -2.3179 -0.0763 0.0261 C 0 0 0
+ 0.1661 0.1385 -0.0195 C 0 0 0
+ -0.8094 -2.0481 0.2589 C 0 0 0
+ -3.3386 -0.7286 -0.6628 C 0 0 0
+ -2.5776 1.1360 0.6616 C 0 0 0
+ 1.4264 -0.4228 0.0391 C 0 0 0
+ 0.4550 -2.5990 0.3162 C 0 0 0
+ -4.5986 -0.1684 -0.7170 C 0 0 0
+ -3.8417 1.6873 0.6010 C 0 0 0
+ 1.5706 -1.7896 0.2044 C 0 0 0
+ 2.9576 0.6773 -0.1063 Br 0 0 0
+ -4.8494 1.0384 -0.0890 C 0 0 0
+ 0.0601 1.1673 0.0000 H 0 0 0
+ -1.6421 -2.6615 0.0000 H 0 0 0
+ -3.2610 -1.7599 0.0000 H 0 0 0
+ -1.7768 1.7906 0.0000 H 0 0 0
+ 0.5669 -3.6272 0.0000 H 0 0 0
+ -5.4037 -0.8177 0.0000 H 0 0 0
+ -3.9248 2.7182 0.0000 H 0 0 0
+ 2.5154 -2.2104 0.0000 H 0 0 0
+ -5.8033 1.4382 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 2 0
+ 3 7 2 0
+ 4 8 1 0
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+ 4 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+606-37-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -1.1515 0.3402 -0.0209 C 0 0 0
+ -0.5057 -0.9073 0.0070 C 0 0 0
+ -0.3738 1.5253 -0.0278 C 0 0 0
+ -2.5534 0.4361 -0.0480 C 0 0 0
+ 0.8543 -0.9613 0.0270 C 0 0 0
+ -1.3001 -2.1563 0.0151 N 0 3 0
+ 1.0278 1.4295 -0.0065 C 0 0 0
+ -1.0198 2.7732 -0.0562 C 0 0 0
+ -3.1441 1.6618 -0.0751 C 0 0 0
+ 1.6188 0.2035 0.0203 C 0 0 0
+ -2.2481 -2.2702 0.7714 O 0 0 0
+ -1.0059 -3.0701 -0.7345 O 0 5 0
+ -2.3794 2.8272 -0.0767 C 0 0 0
+ 3.0957 0.1065 0.0431 N 0 3 0
+ 3.7727 1.1190 0.0374 O 0 0 0
+ 3.6339 -0.9859 0.0675 O 0 5 0
+ -3.1391 -0.4293 0.0000 H 0 0 0
+ 1.3323 -1.8905 0.0000 H 0 0 0
+ 1.6134 2.2949 0.0000 H 0 0 0
+ -0.4591 3.6550 0.0000 H 0 0 0
+ -4.1868 1.7305 0.0000 H 0 0 0
+ -2.8575 3.7564 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
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+ 3 7 2 0
+ 3 8 1 0
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+ 5 10 2 0
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+ 7 10 1 0
+ 9 13 1 0
+ 4 17 1 0
+ 5 18 1 0
+ 7 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+95-47-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.5716 0.6911 0.0018 C 0 0 0
+ -0.5716 -0.6911 0.0005 C 0 0 0
+ 0.6257 1.3823 0.0017 C 0 0 0
+ -1.8767 1.4446 -0.0029 C 0 0 0
+ 0.6257 -1.3824 -0.0010 C 0 0 0
+ -1.8767 -1.4445 0.0012 C 0 0 0
+ 1.8227 0.6913 0.0003 C 0 0 0
+ 1.8227 -0.6913 -0.0016 C 0 0 0
+ 0.6257 2.4192 0.0000 H 0 0 0
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+ 7 17 1 0
+ 8 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16757-82-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.0203 -0.2591 -0.0015 C 0 0 0
+ -1.4086 -0.0352 -0.0013 C 0 0 0
+ 0.8641 0.8342 0.0002 C 0 0 0
+ 0.4940 -1.6294 0.0026 C 0 0 0
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+ -0.4591 -2.7398 0.0068 C 0 0 0
+ -0.9854 2.3694 0.0009 C 0 0 0
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+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+16354-50-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ 0.5459 0.2102 -0.0372 C 0 0 0
+ -0.0286 -1.1307 -0.1603 C 0 0 0
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+ 21 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+33703-08-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 74 73 1 V2000
+ 3.1199 -0.2949 0.0817 C 0 0 0
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+ 28 74 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+120-80-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.4688 0.6958 0.0019 C 0 0 0
+ -0.4688 -0.6958 0.0007 C 0 0 0
+ 0.7329 1.3855 0.0016 C 0 0 0
+ -1.6457 1.3772 -0.0021 O 0 0 0
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+ 8 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+38134-58-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 46 1 V2000
+ 0.5166 -1.2899 0.0520 C 0 0 1
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+ 24 47 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+621-95-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 1.8614 0.0000 0.3998 C 0 0 0
+ 0.3780 0.0001 0.6651 C 0 0 0
+ 2.5405 1.1983 0.2783 C 0 0 0
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+ 16 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55256-57-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 53 1 V2000
+ 3.0304 0.0740 0.2426 C 0 0 0
+ 2.4062 -1.1491 0.4698 C 0 0 0
+ 4.5131 -0.1943 0.0945 C 0 0 1
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+ -2.7608 -2.8759 0.0000 H 0 0 0
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+ 28 48 1 0
+ 29 49 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+962-58-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 40 1 V2000
+ 0.5917 -1.1692 -0.3602 O 0 0 0
+ -0.5779 -0.5398 -0.0908 C 0 0 0
+ 1.7714 -0.1425 0.0224 P 0 0 0
+ -1.7353 -1.0898 -0.4393 N 0 0 0
+ -0.5848 0.6923 0.5616 C 0 0 0
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+ -1.8029 1.2941 0.8142 C 0 0 0
+ 3.3123 -1.9884 0.4497 C 0 0 0
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+ -2.9160 0.6856 0.4310 N 0 0 0
+ -4.1672 -1.1388 -0.5908 C 0 0 0
+ -1.8646 2.6256 1.5174 C 0 0 0
+ 4.6508 -2.6676 0.1530 C 0 0 0
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+ 18 36 1 0
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+ 19 39 1 0
+ 19 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+90147-19-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ -1.5315 0.0472 -0.0041 C 0 0 0
+ -2.6930 -0.6398 -0.0034 O 0 0 0
+ -1.8376 1.3928 -0.0013 C 0 0 0
+ -0.2315 -0.5125 -0.0020 C 0 0 0
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+ -5.1530 -0.1513 0.0018 N 0 3 0
+ 2.1546 -0.2596 -0.0008 C 0 0 0
+ -6.0076 0.7166 0.0047 O 0 0 0
+ -5.4773 -1.3253 0.0007 O 0 5 0
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+ 4.3857 -0.3025 0.0009 C 0 0 0
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+ -1.1662 2.1804 0.0000 H 0 0 0
+ -0.1106 -1.5404 0.0000 H 0 0 0
+ -3.7964 2.3546 0.0000 H 0 0 0
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+ 14 23 1 0
+ 15 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+494-03-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 0.1269 0.1047 -0.2700 C 0 0 0
+ -1.2430 -0.0552 -0.0531 N 0 0 0
+ 1.0111 -0.1186 0.7623 C 0 0 0
+ 0.5883 0.4848 -1.5363 C 0 0 0
+ -1.9125 -1.2880 -0.4752 C 0 0 0
+ -2.0110 1.0098 0.5967 C 0 0 0
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+ -2.4008 2.0637 -0.4416 C 0 0 0
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+ -3.3459 3.3745 0.3581 Cl 0 0 0
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+ -2.6005 -0.6471 0.0000 H 0 0 0
+ -2.7049 -1.7941 0.0000 H 0 0 0
+ -2.9483 1.0842 0.0000 H 0 0 0
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+ -0.8534 -3.0640 0.0000 H 0 0 0
+ -0.7490 -1.9170 0.0000 H 0 0 0
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+ 9 25 1 0
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+ 12 29 1 0
+ 15 30 1 0
+ 16 31 1 0
+ 17 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17526-24-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ 1.3821 -0.5028 0.0298 C 0 0 0
+ 0.2818 0.4079 0.3513 C 0 0 0
+ 2.7436 0.0437 -0.0656 C 0 0 0
+ 1.1411 -1.8512 -0.1736 C 0 0 0
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+ 5.0920 -0.2413 -0.4512 C 0 0 0
+ -0.4456 -3.7096 -0.2711 C 0 0 0
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+ -1.9087 -5.1695 0.0000 H 0 0 0
+ -3.7444 -3.6525 0.0000 H 0 0 0
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+ 22 38 1 0
+ 22 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+141691-42-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ 0.3371 0.3244 -0.0035 C 0 0 0
+ 0.5542 -1.0659 -0.0007 C 0 0 0
+ 1.5934 0.9104 -0.0015 N 0 0 0
+ -0.9520 0.8230 -0.0024 C 0 0 0
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+ -0.5401 -1.9392 -0.0018 C 0 0 0
+ 2.5100 -0.1005 0.0023 C 0 0 0
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+ -2.0327 -0.0603 0.0016 C 0 0 0
+ -1.8093 -1.4441 -0.0057 C 0 0 0
+ 3.8766 0.0708 0.0044 N 0 0 0
+ -3.3715 0.4478 0.0028 C 0 0 0
+ -4.4336 0.8509 0.0038 N 0 0 0
+ -1.1154 1.8482 0.0000 H 0 0 0
+ -0.3841 -2.9656 0.0000 H 0 0 0
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+ 10 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+142457-04-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -0.7776 0.2193 -0.3722 C 0 0 0
+ 0.3305 -0.8483 -0.3802 C 0 0 0
+ -0.3946 -0.4824 -1.5563 O 0 0 0
+ -0.0698 1.5442 -0.2462 C 0 0 0
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+ 16 29 1 0
+ 16 30 1 0
+ 16 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7779-16-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 34 1 V2000
+ 1.7435 -0.1548 0.1317 C 0 0 0
+ 0.3470 0.1904 0.4476 C 0 0 0
+ 2.6982 0.8587 -0.0497 C 0 0 0
+ 2.1284 -1.4938 0.0162 C 0 0 0
+ -0.6426 -0.1676 -0.3943 O 0 0 0
+ 0.0870 0.7981 1.4674 O 0 0 0
+ 4.0126 0.5195 -0.3469 C 0 0 0
+ 2.3309 2.1924 0.0668 N 0 0 0
+ 3.4360 -1.8097 -0.2790 C 0 0 0
+ -2.0194 0.1727 -0.0829 C 0 0 0
+ 4.3750 -0.8065 -0.4626 C 0 0 0
+ -2.8038 0.3644 -1.3824 C 0 0 0
+ -2.6519 -0.9568 0.7327 C 0 0 0
+ -4.2545 0.7230 -1.0543 C 0 0 0
+ -4.1027 -0.5982 1.0609 C 0 0 0
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+ -3.5175 -0.3790 0.0000 H 0 0 0
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+ -2.9875 -1.9312 0.0000 H 0 0 0
+ -1.7114 -1.3780 0.0000 H 0 0 0
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+ -5.1950 1.1443 0.0000 H 0 0 0
+ -3.3890 0.1452 0.0000 H 0 0 0
+ -4.3905 0.3914 0.0000 H 0 0 0
+ -5.8280 0.0140 0.0000 H 0 0 0
+ -5.2210 -1.3815 0.0000 H 0 0 0
+ 1 2 1 0
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+ 14 29 1 0
+ 15 30 1 0
+ 15 31 1 0
+ 16 32 1 0
+ 16 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+580-19-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ -0.2827 0.5969 -0.0028 C 0 0 0
+ -0.4983 -0.8045 -0.0009 C 0 0 0
+ 1.0329 1.0871 -0.0024 C 0 0 0
+ -1.3279 1.4311 0.0006 N 0 0 0
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+ -1.8181 -1.2903 -0.0013 C 0 0 0
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+ -2.5597 0.9805 0.0058 C 0 0 0
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+ -2.0120 -2.3171 0.0000 H 0 0 0
+ -3.3511 1.6628 0.0000 H 0 0 0
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+ 8 15 1 0
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+ 10 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2186-24-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 0.4571 0.5572 -0.0746 C 0 0 0
+ -0.8216 1.0130 -0.1398 O 0 0 0
+ 1.5103 1.4546 0.0283 C 0 0 0
+ 0.7111 -0.8061 -0.1051 C 0 0 0
+ -1.6651 -0.1362 -0.2388 C 0 0 0
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+ -0.0770 -1.4798 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 3 6 2 0
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+ 3 13 1 0
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+ 6 17 1 0
+ 7 18 1 0
+ 8 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+123-75-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.0780 0.7713 0.0735 C 0 0 0
+ -1.0779 -0.7713 0.0735 C 0 0 0
+ 0.3860 1.1724 -0.2078 C 0 0 0
+ 0.3861 -1.1724 -0.2079 C 0 0 0
+ 1.1863 0.0000 0.2304 N 0 0 0
+ -1.2799 1.8917 0.0000 H 0 0 0
+ -2.2119 0.6699 0.0000 H 0 0 0
+ -2.2118 -0.6700 0.0000 H 0 0 0
+ -1.2798 -1.8917 0.0000 H 0 0 0
+ 1.3913 1.7066 0.0000 H 0 0 0
+ -0.0341 2.2305 0.0000 H 0 0 0
+ -0.0340 -2.2305 0.0000 H 0 0 0
+ 1.3915 -1.7066 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 3 5 1 0
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+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+102-82-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 39 1 V2000
+ -0.1392 -0.2948 -0.0594 N 0 0 0
+ 0.7520 -1.4129 -0.3963 C 0 0 0
+ 0.4168 0.8991 -0.7100 C 0 0 0
+ -1.4266 -0.5699 -0.7113 C 0 0 0
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+ -2.5293 -0.6405 0.3470 C 0 0 0
+ 3.0469 -2.3542 -0.0966 C 0 0 0
+ 0.8767 3.3392 -0.4336 C 0 0 0
+ -3.8465 -1.0494 -0.3154 C 0 0 0
+ 4.4135 -2.1310 0.5540 C 0 0 0
+ 0.8746 4.5067 0.5554 C 0 0 0
+ -4.9492 -1.1200 0.7429 C 0 0 0
+ -0.1257 -1.8954 0.0000 H 0 0 0
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+ -0.3146 2.7530 0.0000 H 0 0 0
+ -0.5043 1.6685 0.0000 H 0 0 0
+ -2.1572 0.2894 0.0000 H 0 0 0
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+ 0.8728 5.5083 0.0000 H 0 0 0
+ -0.1270 4.5049 0.0000 H 0 0 0
+ -5.0132 -0.1204 0.0000 H 0 0 0
+ -5.9488 -1.1840 0.0000 H 0 0 0
+ -4.8852 -2.1196 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
+ 4 7 1 0
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+ 11 33 1 0
+ 11 34 1 0
+ 12 35 1 0
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+ 12 37 1 0
+ 13 38 1 0
+ 13 39 1 0
+ 13 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+10560-74-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ 1.8312 0.1433 0.1322 N 0 0 0
+ 0.4528 0.3227 0.1182 C 0 0 0
+ 2.8282 1.2133 0.2853 C 0 0 0
+ 2.4620 -1.0324 0.0139 C 0 0 0
+ -0.8005 -0.8665 -0.0558 S 0 0 0
+ -0.2387 1.4390 0.2396 N 0 0 0
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+ 2.7284 2.1767 -0.8990 C 0 0 0
+ 3.7975 -0.9389 0.0579 N 0 0 0
+ 1.8755 -2.0889 -0.1206 O 0 0 0
+ -2.1938 0.2479 0.0426 C 0 0 0
+ -1.5572 1.4332 0.2048 C 0 0 0
+ -3.6436 -0.0437 -0.0288 N 0 3 0
+ -4.4522 0.8629 0.0593 O 0 0 0
+ -4.0277 -1.1902 -0.1758 O 0 5 0
+ 1.8738 1.5332 0.0000 H 0 0 0
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+ 2.6247 3.1779 0.0000 H 0 0 0
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+ 4.4372 -1.7161 0.0000 H 0 0 0
+ -2.0757 2.2959 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
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+ 7 9 1 0
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+ 3 16 1 0
+ 7 17 1 0
+ 7 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 12 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3083-25-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ 0.5347 0.0097 -0.0995 C 0 0 0
+ -0.7428 0.1515 -0.9295 C 0 0 0
+ 0.8454 1.5455 0.7925 Cl 0 0 0
+ 0.3389 -1.3407 1.0789 Cl 0 0 0
+ 1.9251 -0.3427 -1.1919 Cl 0 0 0
+ -1.9227 0.4505 -0.0025 C 0 0 0
+ -3.2001 0.5923 -0.8325 C 0 0 0
+ -2.8878 -0.5982 -0.1065 O 0 0 0
+ -1.4024 -0.5917 0.0000 H 0 0 0
+ -0.3861 -0.7760 0.0000 H 0 0 0
+ -1.7454 1.4283 0.0000 H 0 0 0
+ -3.2118 1.5859 0.0000 H 0 0 0
+ -4.1849 0.4594 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 5 1 0
+ 2 6 1 0
+ 6 7 1 0
+ 6 8 1 0
+ 7 8 1 0
+ 2 9 1 0
+ 2 10 1 0
+ 6 11 1 0
+ 7 12 1 0
+ 7 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-01-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.5322 0.0001 -0.0012 C 0 0 0
+ -2.0122 0.0000 -0.0006 N 0 3 0
+ 0.1575 1.1984 0.0005 C 0 0 0
+ 0.1578 -1.1986 0.0024 C 0 0 0
+ -2.6212 -1.0548 -0.0020 O 0 0 0
+ -2.6213 1.0548 0.0013 O 0 5 0
+ 1.5388 1.2020 0.0004 C 0 0 0
+ 1.5386 -1.2022 0.0024 C 0 0 0
+ 2.2348 0.0001 -0.0013 C 0 0 0
+ 3.6315 0.0001 -0.0014 N 0 0 0
+ -0.3628 2.0956 0.0000 H 0 0 0
+ -0.3625 -2.0958 0.0000 H 0 0 0
+ 2.0556 2.1012 0.0000 H 0 0 0
+ 2.0554 -2.1014 0.0000 H 0 0 0
+ 4.1501 -0.8981 0.0000 H 0 0 0
+ 4.1501 0.8983 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 4 8 2 0
+ 7 9 2 0
+ 9 10 1 0
+ 8 9 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+ 10 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+104789-46-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 2.9666 -0.4923 -0.0011 C 0 0 0
+ 1.7366 0.1718 -0.0007 C 0 0 0
+ 4.1560 0.2821 -0.0005 C 0 0 0
+ 3.3518 -1.7793 0.0033 N 0 0 0
+ 0.2226 -0.7296 -0.0008 S 0 0 0
+ 1.7390 1.5329 0.0003 N 0 0 0
+ 5.1645 -0.5871 -0.0011 N 0 0 0
+ 4.0666 1.6250 0.0005 N 0 0 0
+ 4.6672 -1.8164 0.0000 C 0 0 0
+ -1.3150 0.1309 -0.0003 C 0 0 0
+ 2.9090 2.2209 0.0008 C 0 0 0
+ -2.4731 -0.5586 -0.0004 N 0 0 0
+ -1.3313 1.3465 0.0002 O 0 0 0
+ -3.7515 0.1568 0.0000 C 0 0 0
+ -4.9010 -0.8529 -0.0002 C 0 0 0
+ -6.4744 0.0276 0.0003 Cl 0 0 0
+ 0.8558 2.0391 0.0000 H 0 0 0
+ 5.2243 -2.6684 0.0000 H 0 0 0
+ 2.8804 3.2385 0.0000 H 0 0 0
+ -2.4594 -1.5765 0.0000 H 0 0 0
+ -3.1571 0.9832 0.0000 H 0 0 0
+ -4.5055 0.8408 0.0000 H 0 0 0
+ -5.4954 -1.6793 0.0000 H 0 0 0
+ -4.1470 -1.5369 0.0000 H 0 0 0
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+ 12 20 1 0
+ 14 21 1 0
+ 14 22 1 0
+ 15 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+122587-20-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -1.1455 0.7898 0.0025 C 0 0 0
+ -0.8137 -0.5526 0.0014 C 0 0 0
+ 0.0049 1.4980 0.0019 O 0 0 0
+ -2.4514 1.3240 -0.0013 C 0 0 0
+ 0.5882 -0.6160 0.0001 C 0 0 0
+ -1.9145 -1.8950 0.0024 Cl 0 0 0
+ 1.0467 0.6568 0.0005 C 0 0 0
+ -2.6546 2.8173 0.0006 C 0 0 0
+ -3.4118 0.5804 -0.0060 O 0 0 0
+ 1.5539 -2.0586 -0.0016 Cl 0 0 0
+ 2.4722 1.0557 -0.0001 N 0 3 0
+ 2.7743 2.2356 0.0013 O 0 0 0
+ 3.3429 0.2041 -0.0018 O 0 5 0
+ -1.6270 2.9571 0.0000 H 0 0 0
+ -2.7944 3.8449 0.0000 H 0 0 0
+ -3.6822 2.6775 0.0000 H 0 0 0
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+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
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+ 5 10 1 0
+ 7 11 1 0
+ 11 12 2 0
+ 11 13 1 0
+ 5 7 2 0
+ 8 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+130040-14-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ 2.0261 0.1443 0.1244 C 0 0 0
+ 3.2944 0.7360 0.0552 N 0 0 0
+ 1.2626 0.2715 1.2777 C 0 0 0
+ 1.5305 -0.5642 -0.9621 C 0 0 0
+ 4.3645 -0.0032 -0.2984 C 0 0 0
+ 3.4519 2.1105 0.3568 O 0 0 0
+ 0.0132 -0.3107 1.3461 C 0 0 0
+ 0.2808 -1.1469 -0.8945 C 0 0 0
+ 5.0588 -0.8624 0.7268 C 0 0 0
+ 4.7687 0.0230 -1.4417 O 0 0 0
+ -0.4810 -1.0243 0.2608 C 0 0 0
+ -2.0761 -1.7678 0.3476 S 0 0 0
+ -3.0880 -0.3570 0.0469 C 0 0 0
+ -4.2679 -0.4874 -0.6754 C 0 0 0
+ -2.7107 0.8880 0.5365 C 0 0 0
+ -5.0584 0.6206 -0.9092 C 0 0 0
+ -3.5060 1.9912 0.2989 C 0 0 0
+ -4.6771 1.8587 -0.4255 C 0 0 0
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+ -0.6156 0.4350 0.0000 H 0 0 0
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+ -4.6661 -1.3779 0.0000 H 0 0 0
+ -1.7485 1.0484 0.0000 H 0 0 0
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+ 9 24 1 0
+ 9 25 1 0
+ 9 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+94339-55-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.5678 -0.1967 -0.0305 C 0 0 0
+ -1.9555 0.0294 0.0029 C 0 0 0
+ 0.3196 0.9003 0.0172 C 0 0 0
+ -0.0748 -1.5190 -0.1172 C 0 0 0
+ -2.4481 1.3511 0.0813 C 0 0 0
+ -2.8452 -1.0675 -0.0429 C 0 0 0
+ 1.7044 0.6497 -0.0150 C 0 0 0
+ -0.1988 2.2116 0.0949 C 0 0 0
+ 1.3084 -1.7301 -0.1500 C 0 0 0
+ -0.9893 -2.5980 -0.1678 C 0 0 0
+ -1.5345 2.4314 0.1243 C 0 0 0
+ -3.8308 1.5547 0.1139 C 0 0 0
+ -2.3242 -2.3815 -0.1238 C 0 0 0
+ -4.2202 -0.8219 -0.0077 C 0 0 0
+ 2.1779 -0.6637 -0.0964 C 0 0 0
+ 2.6711 1.7609 0.0368 C 0 0 0
+ -4.6911 0.4750 0.0698 C 0 0 0
+ 3.6662 -0.9041 -0.1298 C 0 0 0
+ 3.9194 1.5631 -0.3722 C 0 0 0
+ 4.3566 0.2228 -0.8949 C 0 0 0
+ 4.1711 -0.9517 1.2062 O 0 0 0
+ 0.4632 3.0324 0.0000 H 0 0 0
+ 1.6874 -2.7141 0.0000 H 0 0 0
+ -0.6243 -3.5873 0.0000 H 0 0 0
+ -1.8989 3.4209 0.0000 H 0 0 0
+ -4.2179 2.5356 0.0000 H 0 0 0
+ -2.9848 -3.2034 0.0000 H 0 0 0
+ -4.8992 -1.6287 0.0000 H 0 0 0
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+ -5.7318 0.6453 0.0000 H 0 0 0
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+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+479-92-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -0.2564 -0.2321 -0.0023 N 0 0 0
+ -1.6305 0.0276 -0.0013 C 0 0 0
+ 0.7278 0.6901 -0.0001 C 0 0 0
+ 0.3461 -1.4971 0.0005 N 0 0 0
+ -2.3162 0.1511 -1.2026 C 0 0 0
+ -2.3137 0.1569 1.2013 C 0 0 0
+ 1.9620 -0.0008 -0.0021 C 0 0 0
+ 0.5804 1.8990 0.0026 O 0 0 0
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+ -0.3557 -2.7831 0.0054 C 0 0 0
+ -3.6735 0.4076 -1.1982 C 0 0 0
+ -3.6705 0.4133 1.1987 C 0 0 0
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+ 2.7302 -2.4247 0.0002 C 0 0 0
+ -4.3494 0.5414 0.0005 C 0 0 0
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+ 3.4909 1.4976 1.2493 C 0 0 0
+ -2.5009 -0.8500 0.0000 H 0 0 0
+ -2.1245 1.1572 0.0000 H 0 0 0
+ -1.2493 -2.2954 0.0000 H 0 0 0
+ -0.8434 -3.6767 0.0000 H 0 0 0
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+ -3.8669 -0.5919 0.0000 H 0 0 0
+ -3.4816 1.4137 0.0000 H 0 0 0
+ 4.1336 0.0066 0.0000 H 0 0 0
+ 1.9865 -3.1199 0.0000 H 0 0 0
+ 3.4254 -3.1684 0.0000 H 0 0 0
+ 3.4739 -1.7295 0.0000 H 0 0 0
+ -5.3489 0.7346 0.0000 H 0 0 0
+ 4.4910 1.3190 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 16 30 1 0
+ 16 31 1 0
+ 16 32 1 0
+ 17 33 1 0
+ 17 34 1 0
+ 17 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+116-54-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.8818 -0.3616 0.0982 C 0 0 0
+ -0.4798 0.0919 0.5579 C 0 0 0
+ 1.9630 0.3897 0.3595 O 0 0 0
+ 1.0009 -1.4039 -0.5011 O 0 0 0
+ -0.8663 1.6863 -0.1900 Cl 0 0 0
+ -1.7171 -1.1212 0.0598 Cl 0 0 0
+ 3.2750 -0.0473 -0.0834 C 0 0 0
+ 0.2980 0.8072 0.0000 H 0 0 0
+ 2.9411 -1.0499 0.0000 H 0 0 0
+ 4.2776 -0.3812 0.0000 H 0 0 0
+ 3.6089 0.9553 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 2 8 1 0
+ 7 9 1 0
+ 7 10 1 0
+ 7 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+538-74-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 2.6877 -0.0006 0.4766 C 0 0 0
+ 1.3896 -0.0017 1.2422 C 0 0 0
+ 3.2831 1.1972 0.1271 C 0 0 0
+ 3.2859 -1.1971 0.1289 C 0 0 0
+ 0.0000 -0.0002 0.0761 S 0 0 0
+ 4.4736 1.1982 -0.5751 C 0 0 0
+ 4.4768 -1.1961 -0.5734 C 0 0 0
+ -1.3896 -0.0018 1.2422 C 0 0 0
+ 5.0690 0.0014 -0.9279 C 0 0 0
+ -2.6877 -0.0008 0.4766 C 0 0 0
+ -3.2829 -1.1973 0.1240 C 0 0 0
+ -3.2861 1.1969 0.1320 C 0 0 0
+ -4.4738 -1.1965 -0.5784 C 0 0 0
+ -4.4766 1.1978 -0.5701 C 0 0 0
+ -5.0690 0.0009 -0.9279 C 0 0 0
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+ 13 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6795-23-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ 1.3714 0.0562 0.1960 C 0 0 0
+ 0.0089 0.2776 0.2259 C 0 0 0
+ 2.5475 1.0056 0.3033 C 0 0 1
+ 1.8866 -1.2285 0.0672 C 0 0 0
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+ 22 32 1 0
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+ 23 35 1 0
+ 23 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+611-13-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.4786 0.1150 -0.0012 C 0 0 0
+ -0.9746 0.2976 -0.0002 C 0 0 0
+ 1.4133 1.1118 -0.0002 C 0 0 0
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+ 9 13 1 0
+ 9 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+159092-78-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.8639 -0.4520 -0.0029 C 0 0 0
+ -0.3681 -1.2459 -0.0258 C 0 0 0
+ 0.7627 0.9573 0.0189 C 0 0 0
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+ 14 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1689-89-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 2.0217 -0.5279 -0.0138 C 0 0 0
+ 0.6545 -0.7735 0.0037 C 0 0 0
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+ 10 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+120-14-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -0.7541 0.7692 0.0019 C 0 0 0
+ -1.1706 -0.5621 0.0008 C 0 0 0
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+ 11 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1758-68-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -0.8859 0.2971 0.0813 C 0 0 0
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+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+95-83-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -1.2060 0.7841 0.0018 C 0 0 0
+ -1.7145 -0.5145 0.0004 C 0 0 0
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+ 6 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91598-91-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ -0.1358 -0.2883 0.1835 C 0 0 0
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+ 20 32 1 0
+ 20 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146795-31-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -0.7767 -0.2209 0.0600 C 0 0 0
+ -1.9214 0.6543 0.0239 C 0 0 0
+ 0.5953 0.3096 0.1048 C 0 0 0
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+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96918-17-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 35 1 V2000
+ -1.1800 -0.3062 -0.0013 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+94764-55-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ -0.3778 -0.5476 -0.0009 C 0 0 0
+ -1.8579 -0.5647 -0.0005 C 0 0 0
+ 0.2190 0.7215 -0.0002 C 0 0 0
+ 0.4892 -1.6615 0.0039 C 0 0 0
+ -2.4837 0.6904 0.0003 C 0 0 0
+ -2.6990 -1.6982 -0.0015 C 0 0 0
+ -1.1456 1.8556 0.0007 S 0 0 0
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+ -5.6914 -0.2110 0.0000 H 0 0 0
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+ 4 17 1 0
+ 6 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 11 22 1 0
+ 13 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+10517-47-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -1.1206 -0.0079 0.0036 C 0 0 0
+ -0.5546 -1.2894 0.0032 C 0 0 0
+ -0.2899 1.1206 0.0023 C 0 0 0
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+ 10 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78914-75-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 42 1 V2000
+ 2.6727 0.2822 -0.1540 C 0 0 0
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+ 21 40 1 0
+ 21 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+84-11-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ 0.7389 -0.8530 -0.0300 C 0 0 0
+ -0.7389 -0.8530 0.0322 C 0 0 0
+ 1.4577 0.3538 0.0730 C 0 0 0
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+ 14 23 1 0
+ 16 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+56856-83-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ 1.1486 -0.1932 0.3103 N 0 0 0
+ 0.0507 0.2338 1.1811 C 0 0 0
+ 2.1188 0.6165 0.0513 N 0 0 0
+ 1.1477 -1.5420 -0.2617 C 0 0 0
+ -0.9944 0.8438 0.3786 O 0 0 0
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+ 8 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64-17-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ -0.0910 -0.5950 0.0000 C 0 0 0
+ -1.3411 0.2872 0.0000 C 0 0 0
+ 1.0750 0.2311 0.0000 O 0 0 0
+ -0.8292 -1.4235 0.0000 H 0 0 0
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+ 2 1 1 0
+ 3 1 1 0
+ 1 4 1 0
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+ 2 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1340-08-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 73 77 1 V2000
+ 0.8949 1.7111 0.8979 C 0 0 0
+ 1.3252 1.8056 -0.3915 C 0 0 0
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+ 43 73 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+131432-92-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ 2.4243 -0.6524 -0.0203 C 0 0 0
+ 1.2567 -1.6004 -0.1156 C 0 0 0
+ 2.9189 -0.2871 1.2181 C 0 0 0
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+ 12 24 1 0
+ 12 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+122088-20-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 43 1 V2000
+ -0.8354 0.4991 -0.1043 C 0 0 0
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+ 24 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+135086-96-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ -4.4433 0.5195 0.1174 C 0 0 0
+ -4.7727 -0.8402 0.0646 C 0 0 0
+ -3.0844 0.8923 0.0541 C 0 0 0
+ -5.6177 1.2217 0.2325 N 0 0 0
+ -3.7984 -1.7630 -0.0440 N 0 0 0
+ -6.1818 -0.9158 0.1469 C 0 0 0
+ -2.1576 -0.0860 -0.0552 N 0 0 0
+ -2.7542 2.0660 0.0965 O 0 0 0
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+ -5.7026 2.2542 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 16 29 1 0
+ 17 30 1 0
+ 19 31 1 0
+ 21 32 1 0
+ 21 33 1 0
+ 21 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+52417-22-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ -4.2580 1.3087 -0.3477 C 0 0 0
+ -5.0419 0.4103 0.4234 C 0 0 0
+ -3.0891 0.9256 -0.8592 N 0 0 0
+ -4.7403 2.6146 -0.5690 C 0 0 0
+ -4.5740 -0.8998 0.6478 C 0 0 0
+ -6.2718 0.8381 0.9513 C 0 0 0
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+ -5.9374 2.9913 -0.0461 C 0 0 0
+ -3.3324 -1.2582 0.0871 C 0 0 0
+ -5.3063 -1.8001 1.3913 N 0 0 0
+ -6.6997 2.1088 0.7185 C 0 0 0
+ -1.3667 -0.6744 -1.2287 C 0 0 0
+ -2.8031 -2.5474 0.2688 C 0 0 0
+ -0.8868 -1.9306 -1.0315 C 0 0 0
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+ -6.9605 0.1562 0.0000 H 0 0 0
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+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 16 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+952-97-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 0.0082 -1.0864 0.0025 C 0 0 0
+ -1.6158 -1.7699 -0.0057 S 0 0 0
+ 0.6146 -0.7459 1.2059 C 0 0 0
+ 0.6879 -0.8918 -1.1937 C 0 0 0
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+ -4.0709 2.0361 -0.0321 C 0 0 0
+ 4.5161 0.7346 -1.0274 O 0 0 0
+ 4.4533 0.8586 1.0777 O 0 5 0
+ 0.1607 0.1825 0.0000 H 0 0 0
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+ 2.4188 -1.2827 0.0000 H 0 0 0
+ -4.4241 -1.2642 0.0000 H 0 0 0
+ -0.9163 0.9953 0.0000 H 0 0 0
+ -5.7252 0.7642 0.0000 H 0 0 0
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+ 4 18 1 0
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+ 7 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+50700-49-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.2781 0.5131 0.1729 C 0 0 0
+ 0.0951 -0.9006 0.0000 C 0 0 0
+ 0.7644 1.5523 0.2029 C 0 0 0
+ -1.5488 0.8497 0.2955 N 0 0 0
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+ 2.0571 1.2113 0.0726 C 0 0 0
+ -2.5116 -0.0417 0.0026 C 0 0 0
+ 2.4317 -0.2037 -0.1005 C 0 0 0
+ -3.5914 0.3133 -0.9869 C 0 0 0
+ -2.5111 -1.1322 0.5348 O 0 0 0
+ 3.6012 -0.5131 -0.2180 O 0 0 0
+ -0.6143 -1.6092 0.0000 H 0 0 0
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+ 1.6469 -2.2118 0.0000 H 0 0 0
+ 2.7658 1.9206 0.0000 H 0 0 0
+ -3.2783 1.2658 0.0000 H 0 0 0
+ -4.5439 0.6264 0.0000 H 0 0 0
+ -3.9045 -0.6392 0.0000 H 0 0 0
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+ 6 8 1 0
+ 2 12 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 9 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+133-06-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 0.4023 0.0830 -0.8929 N 0 0 0
+ 1.0989 -1.0733 -0.7648 C 0 0 0
+ 1.1117 1.1968 -0.5617 C 0 0 0
+ -1.1692 0.1362 -1.4125 S 0 0 0
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+ 3.2955 -1.5173 0.5072 C 0 0 0
+ 3.6103 1.4543 0.2754 C 0 0 0
+ -3.8127 0.0255 -0.1006 Cl 0 0 0
+ -1.5747 -1.5589 0.9716 Cl 0 0 0
+ -1.5643 1.3731 1.2400 Cl 0 0 0
+ 4.5652 -0.7686 0.8261 C 0 0 0
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+ 3.5093 -0.2545 0.0000 H 0 0 0
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+ 10 19 1 0
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+ 11 21 1 0
+ 11 22 1 0
+ 15 23 1 0
+ 16 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+25155-25-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 58 58 1 V2000
+ 1.1970 -0.0254 0.0172 C 0 0 0
+ -0.0002 0.6659 0.0000 C 0 0 0
+ 2.5019 0.7281 0.0398 C 0 0 0
+ 1.1970 -1.4075 0.0193 C 0 0 0
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+ 24 58 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+123-09-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -1.1572 -0.2469 0.0033 C 0 0 0
+ -0.3552 -1.3820 0.0036 C 0 0 0
+ -0.5724 1.0134 0.0015 C 0 0 0
+ -2.9120 -0.4059 -0.0022 S 0 0 0
+ 1.0195 -1.2542 0.0021 C 0 0 0
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+ -2.3812 1.6177 0.0000 H 0 0 0
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+ -4.3926 1.0721 0.0000 H 0 0 0
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+ 6 8 2 0
+ 2 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6957-71-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.3826 -0.4893 -0.1836 C 0 0 0
+ -1.8529 -0.4113 -0.0005 C 0 0 0
+ 0.1383 0.7972 -0.3041 C 0 0 0
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+ -2.2512 0.9226 -0.0065 C 0 0 0
+ -2.8128 -1.4123 0.1631 C 0 0 0
+ -1.0145 1.7656 -0.1990 C 0 0 0
+ 1.4905 0.9862 -0.4830 C 0 0 0
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+ -3.5814 1.2513 0.1481 C 0 0 0
+ -4.1410 -1.0741 0.3166 C 0 0 0
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+ -4.5270 0.2545 0.3102 C 0 0 0
+ 3.7165 0.0809 -0.7261 N 0 0 0
+ 4.5221 0.2403 0.3426 C 0 0 0
+ 4.0723 0.1267 1.4633 O 0 0 0
+ 0.0901 -2.5515 0.0000 H 0 0 0
+ -2.5272 -2.4112 0.0000 H 0 0 0
+ -0.2765 2.4969 0.0000 H 0 0 0
+ -1.6755 2.5671 0.0000 H 0 0 0
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+ 9 22 1 0
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+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+128-66-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 43 1 V2000
+ 0.6969 -0.1150 0.0023 C 0 0 0
+ -0.6969 0.1144 0.0015 C 0 0 0
+ 1.5849 0.9843 0.0012 C 0 0 0
+ 1.1808 -1.4424 -0.0018 C 0 0 0
+ -1.5852 -0.9851 0.0029 C 0 0 0
+ -1.1804 1.4415 -0.0002 C 0 0 0
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+ -3.0444 -0.7638 0.0014 C 0 0 0
+ -1.0801 -2.2809 0.0052 C 0 0 0
+ -2.6335 1.6936 -0.0011 C 0 0 0
+ -0.2850 2.5070 -0.0006 C 0 0 0
+ 3.5597 -0.5461 0.0031 C 0 0 0
+ 3.9207 1.8468 -0.0007 C 0 0 0
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+ -3.5595 0.5461 -0.0007 C 0 0 0
+ -3.9218 -1.8465 0.0026 C 0 0 0
+ -3.0622 2.8323 -0.0020 O 0 0 0
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+ -4.9389 0.7483 -0.0021 C 0 0 0
+ -5.2852 -1.6271 0.0017 C 0 0 0
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+ -1.7387 -3.0925 0.0000 H 0 0 0
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+ -3.5486 -2.8228 0.0000 H 0 0 0
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+ 23 35 1 0
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+ 25 37 1 0
+ 26 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+77-09-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ -0.0159 -0.2726 0.4033 C 0 0 0
+ -0.1590 -1.4335 -0.5484 C 0 0 0
+ 1.2904 0.4382 0.1591 C 0 0 0
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+ -0.0346 -0.8355 1.7437 O 0 0 0
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+ -1.0643 1.9804 0.7010 C 0 0 0
+ -0.1707 -2.1692 1.6564 C 0 0 0
+ -0.3940 -3.8276 -0.3699 C 0 0 0
+ -0.3493 -2.7700 -2.5206 C 0 0 0
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+ -2.1171 2.8601 0.5414 C 0 0 0
+ -0.2203 -2.9262 2.6050 O 0 0 0
+ -0.4413 -3.9131 -1.7459 C 0 0 0
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+ 16 33 1 0
+ 17 34 1 0
+ 18 35 1 0
+ 20 36 1 0
+ 23 37 1 0
+ 24 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+623-25-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.2897 0.0024 -0.4931 C 0 0 0
+ -0.6450 -1.1957 -0.2473 C 0 0 0
+ -0.6440 1.1986 -0.2428 C 0 0 0
+ -2.6940 0.0042 -1.0397 C 0 0 0
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+ 1.2909 -0.0007 0.4989 C 0 0 0
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+ 3.8682 -0.0001 -0.3323 Cl 0 0 0
+ -1.1685 -2.0707 0.0000 H 0 0 0
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+ 2 11 1 0
+ 3 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106-93-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.4700 0.6035 0.0061 C 0 0 0
+ -0.4700 -0.6035 -0.0061 C 0 0 0
+ 2.3351 -0.0182 -0.0002 Br 0 0 0
+ -2.3351 0.0182 0.0002 Br 0 0 0
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+ -0.7883 1.3721 0.0000 H 0 0 0
+ -1.0914 -1.9406 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 2 4 1 0
+ 1 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+33813-20-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 14 1 V2000
+ -0.2336 -0.6702 0.0020 N 0 0 0
+ -1.4271 0.0019 0.0021 C 0 0 0
+ 1.0268 -0.1442 0.0005 C 0 0 0
+ -0.5896 -2.1345 -0.0026 C 0 0 0
+ -1.0929 1.7707 -0.0003 S 0 0 0
+ -2.4982 -0.7474 0.0042 N 0 0 0
+ 0.9907 1.5894 -0.0016 S 0 0 0
+ 2.4613 -1.0786 0.0011 S 0 0 0
+ -2.1209 -2.1598 -0.0050 C 0 0 0
+ -0.6676 -3.2713 0.0000 H 0 0 0
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+ 3 8 2 0
+ 4 9 1 0
+ 5 7 1 0
+ 6 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 9 12 1 0
+ 9 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+513-85-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.7128 -0.2778 -0.4665 C 0 0 0
+ -0.7128 0.2778 -0.4665 C 0 0 0
+ 1.7118 0.8810 -0.4665 C 0 0 0
+ 0.9119 -1.0784 0.7003 O 0 0 0
+ -1.7118 -0.8810 -0.4665 C 0 0 0
+ -0.9119 1.0784 0.7003 O 0 0 0
+ 1.8290 -0.5437 0.0000 H 0 0 0
+ -1.8290 0.5437 0.0000 H 0 0 0
+ 2.5809 0.1318 0.0000 H 0 0 0
+ 2.4611 1.7501 0.0000 H 0 0 0
+ 0.8427 1.6302 0.0000 H 0 0 0
+ 1.1888 -2.1920 0.0000 H 0 0 0
+ -2.5809 -0.1318 0.0000 H 0 0 0
+ -2.4611 -1.7501 0.0000 H 0 0 0
+ -0.8427 -1.6302 0.0000 H 0 0 0
+ -1.1888 2.1920 0.0000 H 0 0 0
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+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+999-29-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 1.8712 -0.1981 -0.0009 C 0 0 0
+ 0.5841 0.5858 0.0002 C 0 0 0
+ 3.0491 0.4456 -0.0002 O 0 0 0
+ 1.8429 -1.4060 0.0025 O 0 0 0
+ -0.5514 -0.3398 -0.0009 N 0 0 0
+ 4.2892 -0.3096 -0.0013 C 0 0 0
+ -1.8112 0.1391 -0.0001 C 0 0 0
+ 5.4751 0.6571 -0.0001 C 0 0 0
+ -2.8978 -0.7467 -0.0012 C 0 0 0
+ -2.0057 1.3421 0.0015 O 0 0 0
+ -4.0662 -0.3025 -0.0005 N 0 3 0
+ -5.1169 0.0969 0.0001 N 0 5 0
+ 1.2041 1.3841 0.0000 H 0 0 0
+ -0.1390 1.2921 0.0000 H 0 0 0
+ -0.3900 -1.3377 0.0000 H 0 0 0
+ 3.6692 -1.1080 0.0000 H 0 0 0
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+ 6 16 1 0
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+ 8 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99520-64-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 41 1 V2000
+ 0.7875 -0.5811 0.1159 C 0 0 0
+ -0.5717 -0.3135 0.0650 C 0 0 0
+ 1.6969 0.5657 0.0935 C 0 0 0
+ 1.1926 -1.9162 0.1790 C 0 0 0
+ -1.1318 1.0234 -0.0104 C 0 0 0
+ -1.5643 -1.2918 0.0798 C 0 0 0
+ 3.0785 0.3803 0.1448 C 0 0 0
+ 1.1390 1.8659 0.0191 C 0 0 0
+ 2.6706 -2.2129 0.2335 C 0 0 0
+ 0.2314 -2.9005 0.1883 C 0 0 0
+ -2.5952 0.8206 -0.0423 C 0 0 0
+ -0.2621 2.0743 -0.0323 C 0 0 0
+ -2.8513 -0.5713 0.0133 C 0 0 0
+ -1.1327 -2.6105 0.1481 C 0 0 0
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+ -3.6628 1.7107 -0.1119 C 0 0 0
+ -4.1702 -1.0199 -0.0013 C 0 0 0
+ 3.3668 2.7518 0.0487 C 0 0 0
+ -4.9598 1.2419 -0.1252 C 0 0 0
+ -5.2119 -0.1192 -0.0699 C 0 0 0
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+ -1.8313 -3.3880 0.0000 H 0 0 0
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+ -3.4818 2.7402 0.0000 H 0 0 0
+ -4.3702 -2.0458 0.0000 H 0 0 0
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+ -5.7569 1.9181 0.0000 H 0 0 0
+ -6.1982 -0.4652 0.0000 H 0 0 0
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+ 17 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+ 21 33 1 0
+ 22 34 1 0
+ 23 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+141-43-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.7546 -0.6481 -0.3060 C 0 0 0
+ -0.6456 -0.6638 0.3105 C 0 0 0
+ 1.4674 0.5606 0.1286 N 0 0 0
+ -1.3668 0.4938 -0.1160 O 0 0 0
+ 0.5768 -1.6832 0.0000 H 0 0 0
+ 1.7406 -1.0097 0.0000 H 0 0 0
+ -1.6228 -1.0486 0.0000 H 0 0 0
+ -0.4440 -1.6945 0.0000 H 0 0 0
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+ -1.9221 1.3852 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 2 4 1 0
+ 1 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+36164-42-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -1.3280 0.6112 -0.0596 C 0 0 0
+ -1.5828 -0.7820 -0.1168 C 0 0 0
+ -0.0122 1.0738 -0.2235 C 0 0 0
+ -2.3358 1.4641 0.1539 N 0 0 0
+ -0.5224 -1.6777 -0.3350 C 0 0 0
+ -2.9028 -1.2404 0.0481 C 0 0 0
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+ 0.1886 2.0952 0.0000 H 0 0 0
+ -0.7001 -2.7033 0.0000 H 0 0 0
+ -3.1202 -2.2584 0.0000 H 0 0 0
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+ 6 17 1 0
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+ 11 21 1 0
+ 13 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7704-40-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.1482 0.9242 -0.0024 C 0 0 0
+ -1.1494 -0.5440 -0.0013 C 0 0 0
+ 0.0001 1.5918 -0.0026 N 0 0 0
+ -2.3856 1.6058 0.0026 C 0 0 0
+ 0.0001 -1.2141 0.0001 N 0 0 0
+ -2.3838 -1.2214 -0.0011 C 0 0 0
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+ -3.5417 0.8984 0.0084 C 0 0 0
+ 1.1493 -0.5441 0.0004 C 0 0 0
+ -3.5455 -0.5047 -0.0021 C 0 0 0
+ 2.3857 1.6059 -0.0017 C 0 0 0
+ 2.3838 -1.2215 0.0012 C 0 0 0
+ -4.7628 -1.1819 -0.0019 N 0 0 0
+ 3.5417 0.8984 -0.0007 C 0 0 0
+ 3.5455 -0.5047 0.0010 C 0 0 0
+ 4.7628 -1.1819 0.0023 N 0 0 0
+ -2.4094 2.6503 0.0000 H 0 0 0
+ -2.4104 -2.2658 0.0000 H 0 0 0
+ -4.4524 1.4104 0.0000 H 0 0 0
+ 2.4096 2.6504 0.0000 H 0 0 0
+ 2.4104 -2.2659 0.0000 H 0 0 0
+ -5.6591 -0.6452 0.0000 H 0 0 0
+ -4.7794 -2.2265 0.0000 H 0 0 0
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+ 13 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 16 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1912-24-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ 0.9226 -0.7265 0.0516 C 0 0 0
+ -0.2183 -1.4071 0.0184 N 0 0 0
+ 0.9017 0.6039 0.0680 N 0 0 0
+ 2.1275 -1.3987 0.0748 N 0 0 0
+ -1.3764 -0.7563 0.0018 C 0 0 0
+ -0.2533 1.2491 0.0514 C 0 0 0
+ 3.3848 -0.6476 0.1113 C 0 0 0
+ -1.3907 0.5744 0.0183 N 0 0 0
+ -2.5634 -1.4595 -0.0322 N 0 0 0
+ -0.2763 2.9848 0.0735 Cl 0 0 0
+ 4.4457 -1.4648 0.8513 C 0 0 0
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+ -4.9913 -1.7481 -0.0875 C 0 0 0
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+ -5.6505 -0.9945 0.0000 H 0 0 0
+ -5.7449 -2.4073 0.0000 H 0 0 0
+ -4.3321 -2.5017 0.0000 H 0 0 0
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+ 1 3 2 0
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+ 12 21 1 0
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+ 13 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 14 27 1 0
+ 14 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+157730-35-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -0.9180 0.5384 0.0039 C 0 0 0
+ -0.7727 -0.8719 0.0032 C 0 0 0
+ 0.1952 1.3467 0.0029 C 0 0 0
+ -2.2821 0.7858 0.0000 N 0 0 0
+ 0.4292 -1.4302 0.0016 N 0 0 0
+ -2.0200 -1.3926 0.0045 N 0 0 0
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+ -2.9084 -0.4279 -0.0028 C 0 0 0
+ -2.9292 2.1001 -0.0004 C 0 0 0
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+ -4.2705 -0.6115 -0.0066 N 0 0 0
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+ 3.8367 0.7973 -0.0025 C 0 0 0
+ 3.8880 -0.5276 -0.0030 N 0 0 0
+ 0.1071 2.3737 0.0000 H 0 0 0
+ -2.0044 2.5554 0.0000 H 0 0 0
+ -3.3845 3.0249 0.0000 H 0 0 0
+ -3.8540 1.6448 0.0000 H 0 0 0
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+ -4.9005 0.2044 0.0000 H 0 0 0
+ -4.6620 -1.5651 0.0000 H 0 0 0
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+ 4.7169 1.3337 0.0000 H 0 0 0
+ 1 2 2 0
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+ 9 17 1 0
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+ 11 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+205-82-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ -0.5223 0.0180 -0.0053 C 0 0 0
+ -0.0478 -1.3077 -0.0041 C 0 0 0
+ 0.6414 0.9196 -0.0025 C 0 0 0
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+ -0.9560 -2.3761 -0.0047 C 0 0 0
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+ -2.8078 -0.8512 0.0045 C 0 0 0
+ -2.4339 1.5538 -0.0087 C 0 0 0
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+ -2.2966 -2.1625 -0.0039 C 0 0 0
+ 3.0877 0.5695 0.0029 C 0 0 0
+ 2.1708 2.7760 0.0010 C 0 0 0
+ -4.1928 -0.6151 0.0119 C 0 0 0
+ -3.7824 1.7460 -0.0030 C 0 0 0
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+ -4.6595 0.6641 0.0081 C 0 0 0
+ -0.5920 -3.3605 0.0000 H 0 0 0
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+ -2.9553 -2.9795 0.0000 H 0 0 0
+ 2.3164 3.8154 0.0000 H 0 0 0
+ -4.8648 -1.4213 0.0000 H 0 0 0
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+ 14 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+947-72-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ 1.3448 -0.4449 -0.0015 C 0 0 0
+ 0.0378 -1.1081 -0.0011 C 0 0 0
+ 1.3895 0.9678 -0.0011 C 0 0 0
+ 2.5349 -1.1748 0.0034 C 0 0 0
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+ 7 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17722-52-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -0.3278 1.1079 -0.1418 N 0 0 0
+ -1.3060 0.1813 -0.1101 C 0 0 0
+ 1.0136 0.7119 -0.0844 C 0 0 0
+ -2.7482 0.6107 -0.0285 C 0 0 0
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+ 2.6670 -1.0248 -0.0683 C 0 0 0
+ -5.0904 -0.1971 0.0748 C 0 0 0
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+ -5.3698 0.9778 0.1118 O 0 0 0
+ -6.0646 -1.1199 0.1063 O 0 0 0
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+ -0.5699 2.1164 0.0000 H 0 0 0
+ -2.3419 1.5649 0.0000 H 0 0 0
+ -3.6504 1.1222 0.0000 H 0 0 0
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+ 0.5931 -1.3532 0.0000 H 0 0 0
+ -4.0545 -1.5806 0.0000 H 0 0 0
+ -2.7460 -1.1379 0.0000 H 0 0 0
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+ 4 18 1 0
+ 6 19 1 0
+ 7 20 1 0
+ 8 21 1 0
+ 8 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13909-09-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 34 1 V2000
+ 2.0960 0.1340 -0.2882 C 0 0 0
+ 0.8168 0.8047 -0.0432 N 0 0 0
+ 3.1905 1.1830 -0.4946 C 0 0 0
+ 2.4504 -0.7431 0.9142 C 0 0 0
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+ -1.5126 0.8328 -0.1935 N 0 0 0
+ -0.3139 -0.8713 -0.9609 O 0 0 0
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+ -3.2924 -0.6740 0.5436 C 0 0 0
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+ -3.7694 0.4032 0.0000 H 0 0 0
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+ -3.1565 -1.6908 0.0000 H 0 0 0
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+ 11 29 1 0
+ 13 30 1 0
+ 13 31 1 0
+ 13 32 1 0
+ 14 33 1 0
+ 14 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+142438-62-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -0.3113 0.1751 -0.2934 C 0 0 0
+ 0.6854 -0.9754 -0.0683 C 0 0 0
+ 0.1889 -0.6292 -1.3630 O 0 0 0
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+ -2.5728 -0.8129 -0.3635 O 0 0 0
+ -2.1823 0.9492 0.9116 O 0 0 0
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+ -3.9660 -0.8540 0.0437 C 0 0 0
+ -0.5950 -2.0571 0.0000 H 0 0 0
+ 0.1177 -3.2452 0.0000 H 0 0 0
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+ 12 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 14 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+133591-35-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ 0.5682 0.3618 -0.0087 C 0 0 0
+ -0.9051 0.4219 -0.0025 C 0 0 0
+ 1.0204 1.6895 -0.0234 C 0 0 0
+ 1.4849 -0.6869 0.0021 C 0 0 0
+ -1.2479 1.7820 -0.0138 C 0 0 0
+ -1.9041 -0.5488 0.0113 C 0 0 0
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+ -3.5692 1.1758 0.0018 C 0 0 0
+ -4.2917 -1.1981 0.0280 N 0 3 0
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+ 13 28 1 0
+ 14 29 1 0
+ 14 30 1 0
+ 14 31 1 0
+ 16 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+81340-58-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ -0.2645 -0.0726 0.0031 C 0 0 0
+ 0.5948 -1.1945 -0.0194 C 0 0 0
+ 0.2568 1.2370 0.0252 C 0 0 0
+ -1.6643 -0.2701 -0.0027 C 0 0 0
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+ 0.0395 -2.4940 -0.0418 C 0 0 0
+ 1.7158 1.4407 0.0250 C 0 0 0
+ -0.6151 2.3205 0.0465 C 0 0 0
+ -2.5121 0.8427 0.0195 C 0 0 0
+ -2.1881 -1.5853 -0.0302 C 0 0 0
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+ -1.3669 -2.6573 -0.0417 C 0 0 0
+ 0.8936 -3.6025 -0.0641 C 0 0 0
+ 2.2591 2.7252 0.0462 C 0 0 0
+ -1.9840 2.1154 0.0460 C 0 0 0
+ -3.9802 0.6526 0.0134 N 0 3 0
+ 3.9540 0.5126 0.0018 C 0 0 0
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+ 3.6266 2.8907 0.0451 C 0 0 0
+ -4.6746 1.2982 -0.7512 O 0 0 0
+ -4.4936 -0.1493 0.7728 O 0 5 0
+ 4.4702 1.7895 0.0230 C 0 0 0
+ -0.2346 3.2950 0.0000 H 0 0 0
+ -3.2244 -1.7285 0.0000 H 0 0 0
+ 3.8545 -2.0423 0.0000 H 0 0 0
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+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 23 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+73198-02-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ -1.0374 -2.8737 -0.2902 C 0 0 0
+ -2.3315 -3.4633 -0.1495 O 0 0 0
+ -1.0182 -1.5129 0.4090 C 0 0 0
+ 0.3488 -0.8901 0.2603 C 0 0 0
+ -2.0138 -0.6285 -0.2131 N 0 0 0
+ 0.5281 0.4264 0.0007 C 0 0 0
+ 1.5639 -1.5102 0.3557 N 0 0 0
+ -1.8789 0.7009 0.3940 C 0 0 0
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+ -0.6207 1.3918 -0.1522 C 0 0 0
+ 2.5638 -0.6011 0.1543 C 0 0 0
+ -3.0921 1.5306 0.0613 C 0 0 0
+ 2.7174 1.8026 -0.3218 C 0 0 0
+ 3.9509 -0.7267 0.1471 C 0 0 0
+ -3.9784 1.0615 -0.6128 O 0 0 0
+ -3.1882 2.7906 0.5138 O 0 0 0
+ 4.0818 1.6484 -0.3231 C 0 0 0
+ 4.6841 0.4222 -0.0959 C 0 0 0
+ -0.7532 -3.8608 0.0000 H 0 0 0
+ -0.0193 -2.7374 0.0000 H 0 0 0
+ -3.2663 -3.8892 0.0000 H 0 0 0
+ -1.9581 -1.9272 0.0000 H 0 0 0
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+ 13 28 1 0
+ 14 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+107-07-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 1.1492 0.4998 0.0000 C 0 0 0
+ 0.1188 -0.6311 0.0000 C 0 0 0
+ 2.4659 -0.0555 0.0000 O 0 0 0
+ -1.5425 0.0695 0.0000 Cl 0 0 0
+ 1.7117 1.4999 0.0000 H 0 0 0
+ 0.2191 1.1718 0.0000 H 0 0 0
+ -0.4437 -1.6312 0.0000 H 0 0 0
+ 1.0489 -1.3031 0.0000 H 0 0 0
+ 3.5232 -0.5014 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 2 4 1 0
+ 1 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17024-18-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.4163 -0.3358 0.0010 C 0 0 0
+ -1.8812 -0.3887 0.0010 C 0 0 0
+ 0.2172 0.9273 0.0001 C 0 0 0
+ 0.3574 -1.4979 -0.0039 C 0 0 0
+ -2.6041 0.8255 0.0001 C 0 0 0
+ -2.5690 -1.6036 0.0013 C 0 0 0
+ 1.6179 0.9895 0.0001 C 0 0 0
+ -0.5633 2.1069 -0.0011 C 0 0 0
+ 1.7199 -1.4039 -0.0037 C 0 0 0
+ -1.9107 2.0582 -0.0012 C 0 0 0
+ -4.0056 0.7865 0.0001 C 0 0 0
+ -3.9348 -1.6081 0.0008 C 0 0 0
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+ -4.6494 -0.4160 0.0008 C 0 0 0
+ 3.8253 -0.0925 0.0009 N 0 3 0
+ 4.4841 -1.1169 0.0017 O 0 0 0
+ 4.3830 0.9903 0.0002 O 0 5 0
+ -0.1049 -2.4374 0.0000 H 0 0 0
+ -2.0402 -2.5073 0.0000 H 0 0 0
+ 2.1026 1.9176 0.0000 H 0 0 0
+ -0.0844 3.0380 0.0000 H 0 0 0
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+ -2.4555 2.9523 0.0000 H 0 0 0
+ -4.5560 1.6772 0.0000 H 0 0 0
+ -4.4494 -2.5200 0.0000 H 0 0 0
+ -5.6962 -0.4414 0.0000 H 0 0 0
+ 1 2 1 0
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+ 8 21 1 0
+ 9 22 1 0
+ 10 23 1 0
+ 11 24 1 0
+ 12 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96-33-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ -0.0423 -0.0053 -0.0010 C 0 0 0
+ -1.3259 0.7102 0.0008 C 0 0 0
+ 1.1148 0.6863 0.0008 O 0 0 0
+ -0.0239 -1.2205 0.0008 O 0 0 0
+ -2.4682 0.0274 -0.0010 C 0 0 0
+ 2.3831 -0.0206 -0.0010 C 0 0 0
+ -1.3412 1.7211 0.0000 H 0 0 0
+ -3.3513 0.5196 0.0000 H 0 0 0
+ -2.4529 -0.9835 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 2 5 2 0
+ 3 6 1 0
+ 2 7 1 0
+ 5 8 1 0
+ 5 9 1 0
+ 6 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3694-52-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.4550 -0.3580 0.0355 C 0 0 0
+ -0.5134 0.6289 -0.0642 C 0 0 0
+ 1.8891 0.0077 0.0155 N 0 3 0
+ 0.0810 -1.6838 0.1594 C 0 0 0
+ -1.8640 0.2797 -0.0445 C 0 0 0
+ -0.1372 1.9722 -0.1839 N 0 0 0
+ 2.6361 -0.5014 -0.8008 O 0 0 0
+ 2.3223 0.8177 0.8154 O 0 5 0
+ -1.2570 -2.0292 0.1842 C 0 0 0
+ -2.2298 -1.0520 0.0747 C 0 0 0
+ -2.8471 1.2716 -0.1443 N 0 0 0
+ 0.8056 -2.4248 0.0000 H 0 0 0
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+ -1.5310 -3.0287 0.0000 H 0 0 0
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+ 9 10 1 0
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+ 6 13 1 0
+ 6 14 1 0
+ 9 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4251-89-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 58 59 1 V2000
+ -5.4764 0.6751 0.4174 C 0 0 0
+ -6.2547 1.6178 -0.2978 C 0 0 0
+ -4.2225 1.0628 0.9232 C 0 0 0
+ -5.9511 -0.6396 0.6286 C 0 0 0
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+ -3.4330 0.1747 1.6260 N 0 0 0
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+ -7.9986 -0.1241 -0.5933 C 0 0 0
+ -8.3769 2.0820 -1.5329 C 0 0 0
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+ -2.5755 -0.4983 0.6413 C 0 0 0
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+ 29 57 1 0
+ 30 58 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+880-93-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -2.3737 -0.0238 -0.0233 N 0 3 0
+ -3.1927 -0.5366 0.7182 O 0 5 0
+ -2.7032 0.8943 -0.7526 O 0 0 0
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+ 12 19 1 0
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+ 13 22 1 0
+ 14 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+101-72-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -0.3667 -0.8111 0.1640 C 0 0 0
+ -1.6615 -1.3007 0.3736 N 0 0 0
+ 0.3130 -0.1798 1.1978 C 0 0 0
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+ 17 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+93673-32-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 38 1 V2000
+ -0.0288 0.6930 -0.1237 C 0 0 0
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+ 20 32 1 0
+ 21 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6691-68-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 46 1 V2000
+ 1.9728 0.3881 0.1085 C 0 0 0
+ 0.6754 0.7115 0.5854 C 0 0 0
+ 2.9241 1.4198 -0.0282 C 0 0 0
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+ 24 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1163-19-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ 1.0608 -0.2551 -1.1202 C 0 0 0
+ 1.0085 -1.3129 -0.2236 C 0 0 0
+ 2.1993 0.5359 -1.1918 C 0 0 0
+ 0.0009 0.0028 -1.9312 O 0 0 0
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+ -1.0603 0.2591 -1.1213 C 0 0 0
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+ -1.0096 1.3157 -0.2232 C 0 0 0
+ -2.1983 -0.5323 -1.1955 C 0 0 0
+ 4.7015 -1.1499 1.6478 Br 0 0 0
+ -2.0908 1.5752 0.5998 C 0 0 0
+ 0.5366 2.3999 -0.1240 Br 0 0 0
+ -3.2770 -0.2696 -0.3710 C 0 0 0
+ -2.2737 -1.9682 -2.4236 Br 0 0 0
+ -3.2224 0.7817 0.5280 C 0 0 0
+ -2.0222 3.0145 1.8243 Br 0 0 0
+ -4.8276 -1.3473 -0.4715 Br 0 0 0
+ -4.6987 1.1383 1.6547 Br 0 0 0
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+ 16 20 2 0
+ 16 21 1 0
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+ 20 23 1 0
+ 7 10 1 0
+ 18 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106-27-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ 1.3759 -0.0914 -0.0747 C 0 0 0
+ 0.1904 0.5288 0.0332 O 0 0 0
+ 2.6509 0.6713 0.1775 C 0 0 0
+ 1.4206 -1.2624 -0.3690 O 0 0 0
+ -1.0382 -0.2061 -0.2098 C 0 0 0
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+ -2.2361 0.7269 -0.0219 C 0 0 0
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+ -3.5306 -0.0475 -0.2779 C 0 0 0
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+ 11 28 1 0
+ 11 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99522-79-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 57 59 1 V2000
+ -2.0593 0.6132 0.5007 C 0 0 0
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+ -1.1840 1.8306 0.4055 C 0 0 0
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+ -0.4490 -2.7570 -0.0484 C 0 0 0
+ -0.4178 -1.5544 -2.1186 C 0 0 0
+ -2.5478 2.7576 -1.2808 N 0 0 0
+ -0.5439 4.0212 -0.5275 C 0 0 0
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+ -0.1679 2.3691 2.3750 O 0 0 0
+ -4.9143 2.0921 -1.6509 C 0 0 0
+ -4.7239 -1.0450 -0.7213 O 0 0 0
+ -5.1614 0.1654 1.0919 O 0 0 0
+ -0.1165 -2.6887 -1.3887 C 0 0 0
+ -0.1314 -3.9741 0.7318 N 0 3 0
+ 2.0899 1.7758 1.8546 C 0 0 0
+ -5.8577 -1.7316 -0.1875 C 0 0 0
+ 0.4226 -4.9155 0.1931 O 0 0 0
+ -0.4240 -4.0340 1.9126 O 0 5 0
+ 3.4707 1.3670 1.4106 C 0 0 0
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+ -2.5643 -0.1078 0.0000 H 0 0 0
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+ 33 57 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16301-26-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ 0.4642 -0.2073 -0.2536 N 0 3 0
+ -0.6409 0.3732 -0.5788 N 0 0 0
+ 1.7460 0.4253 -0.5748 C 0 0 0
+ 0.4420 -1.2789 0.3249 O 0 5 0
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+ 5 10 1 0
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+ 6 12 1 0
+ 6 13 1 0
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+ 7 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+137-17-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -1.2370 0.6888 0.0017 C 0 0 0
+ -1.2179 -0.6941 0.0006 C 0 0 0
+ -0.0512 1.3997 0.0017 C 0 0 0
+ -2.5534 1.4224 -0.0034 C 0 0 0
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+ 6 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91828-72-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
+ 0.2853 0.0879 -0.1106 C 0 0 0
+ -0.2219 -1.2255 0.0033 C 0 0 0
+ 1.6814 0.2768 -0.1939 C 0 0 0
+ -0.6022 1.1840 -0.1452 C 0 0 0
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+ -1.9390 1.0118 -0.0733 C 0 0 0
+ -2.5096 -0.2757 0.0508 C 0 0 0
+ -2.2388 -2.6857 0.2001 C 0 0 0
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+ 4.0193 -0.6066 -0.2561 C 0 0 2
+ 3.5347 1.8254 -0.0100 C 0 0 0
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+ -3.5962 -2.8182 0.2744 C 0 0 0
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+ -4.4223 -1.7009 0.2391 C 0 0 0
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+ 17 32 1 0
+ 18 33 1 0
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+ 22 35 1 0
+ 23 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1563-66-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -0.7384 0.2860 -0.3430 C 0 0 0
+ -1.9291 0.8323 0.1127 C 0 0 0
+ 0.3883 1.1072 -0.4361 C 0 0 0
+ -0.8854 -1.0329 -0.6496 O 0 0 0
+ -2.9564 -0.2833 0.1199 C 0 0 0
+ -2.0077 2.1639 0.4610 C 0 0 0
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+ -0.8899 2.9729 0.3642 C 0 0 0
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+ -2.7418 -2.6060 -0.8652 C 0 0 0
+ -1.7224 -2.1033 1.3803 C 0 0 0
+ 3.5519 -0.5578 -0.4451 N 0 0 0
+ 1.9345 -0.4117 1.0694 O 0 0 0
+ 4.3880 -1.3503 0.4601 C 0 0 0
+ -3.6302 0.4302 0.0000 H 0 0 0
+ -3.7151 -0.9057 0.0000 H 0 0 0
+ -2.8944 2.5843 0.0000 H 0 0 0
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+ -3.5696 -2.0789 0.0000 H 0 0 0
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+ 16 29 1 0
+ 16 30 1 0
+ 16 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95-53-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.5262 0.7330 0.0018 C 0 0 0
+ -0.5691 -0.6553 0.0004 C 0 0 0
+ 0.6916 1.3847 0.0017 C 0 0 0
+ -1.8069 1.5273 -0.0028 C 0 0 0
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+ -1.7989 -1.3175 0.0010 N 0 0 0
+ 1.8671 0.6567 0.0001 C 0 0 0
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+ -1.2590 2.4107 0.0000 H 0 0 0
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+ -2.6833 -0.7713 0.0000 H 0 0 0
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+ 4 12 1 0
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+ 6 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1122-58-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.3147 -0.0001 0.0032 C 0 0 0
+ 0.4007 -1.1972 0.0029 C 0 0 0
+ 0.4010 1.1973 0.0008 C 0 0 0
+ -1.7064 0.0000 0.0000 N 0 0 0
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+ -2.4388 1.2688 0.0004 C 0 0 0
+ -2.4389 -1.2687 -0.0036 C 0 0 0
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+ 8 18 1 0
+ 8 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3096-63-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.3535 -0.0001 -0.2490 C 0 0 0
+ 0.3295 -1.2020 -0.1147 C 0 0 0
+ 0.3296 1.2022 -0.1146 C 0 0 0
+ -1.7228 -0.0002 -0.5243 N 0 0 0
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+ -0.4072 2.5087 -0.2600 C 0 0 0
+ -2.4112 0.0000 0.7667 O 0 0 0
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+ -0.9143 3.4079 0.0000 H 0 0 0
+ -1.3064 2.0016 0.0000 H 0 0 0
+ -3.4435 0.0003 0.0000 H 0 0 0
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+ 8 17 1 0
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+ 9 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+602-87-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ 1.1311 0.1097 -0.0002 C 0 0 0
+ -0.1723 -0.4176 -0.0169 C 0 0 0
+ 1.3887 1.4755 0.0619 C 0 0 0
+ 2.2671 -0.6919 -0.0506 C 0 0 0
+ -1.2462 0.4865 0.0320 C 0 0 0
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+ 3.4669 0.2229 -0.0131 C 0 0 0
+ 2.0942 -2.0404 -0.1189 C 0 0 0
+ -0.9786 1.8234 0.0927 C 0 0 0
+ -2.6435 -0.0021 0.0176 N 0 3 0
+ 0.8089 -2.5877 -0.1255 C 0 0 0
+ -3.4808 0.5674 -0.6592 O 0 0 0
+ -2.9558 -0.9736 0.6825 O 0 5 0
+ -1.2653 -2.2531 0.0000 H 0 0 0
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+ -1.7794 2.4990 0.0000 H 0 0 0
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+ 11 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+15403-45-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 39 1 V2000
+ 0.6667 -0.3261 0.5240 C 0 0 0
+ -0.6666 0.3251 0.5244 C 0 0 0
+ 1.7865 0.3870 0.1152 C 0 0 0
+ 0.7945 -1.6531 0.9400 C 0 0 0
+ -1.7862 -0.3874 0.1153 C 0 0 0
+ -0.7944 1.6521 0.9417 C 0 0 0
+ 3.0391 -0.2284 0.1165 C 0 0 0
+ 2.0287 -2.2650 0.9431 C 0 0 0
+ -3.0391 0.2283 0.1169 C 0 0 0
+ -2.0282 2.2640 0.9452 C 0 0 0
+ 3.1571 -1.5654 0.5317 C 0 0 0
+ 4.2319 0.5203 -0.3158 C 0 0 0
+ -3.1570 1.5647 0.5327 C 0 0 0
+ -4.2320 -0.5200 -0.3160 C 0 0 0
+ 4.3992 -2.1849 0.5360 N 0 0 0
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+ -4.3989 2.1843 0.5374 N 0 0 0
+ -4.3107 -0.9923 -1.5757 O 0 0 0
+ -5.1449 -0.7114 0.4629 O 0 0 0
+ 5.4854 1.7331 -2.0008 C 0 0 0
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+ -1.7309 -1.3925 0.0000 H 0 0 0
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+ -4.9514 -2.5826 0.0000 H 0 0 0
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+ 21 33 1 0
+ 21 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+ 22 37 1 0
+ 22 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+142-78-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 45 1 V2000
+ -1.4456 -0.3814 0.0230 C 0 0 0
+ -2.6883 0.4753 0.2732 C 0 0 0
+ -0.1905 0.4718 0.2169 C 0 0 0
+ -3.9245 -0.3651 0.0822 C 0 0 0
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+ -6.3462 -0.6346 0.0659 C 0 0 0
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+ -7.5889 0.2221 0.3161 C 0 0 0
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+ -7.6081 1.3140 -0.6055 O 0 0 0
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+ -2.1980 -1.2273 0.0000 H 0 0 0
+ -0.6988 -1.2322 0.0000 H 0 0 0
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+ -3.4351 1.3260 0.0000 H 0 0 0
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+ 17 46 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+79-41-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.8506 -0.0580 -0.0016 C 0 0 0
+ -0.6188 -0.0370 -0.0004 C 0 0 0
+ 1.6226 1.2362 -0.0008 C 0 0 0
+ 1.4995 -1.2199 0.0022 C 0 0 0
+ -1.2761 1.1398 0.0014 O 0 0 0
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+ 2 5 1 0
+ 2 6 2 0
+ 3 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+85-82-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 39 1 V2000
+ 2.4205 -0.4389 0.0372 C 0 0 0
+ 1.3323 0.4872 -0.2760 C 0 0 0
+ 3.7420 0.0617 0.1228 C 0 0 0
+ 2.1802 -1.7997 0.2579 C 0 0 0
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+ -0.8915 0.6695 0.2576 N 0 0 0
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+ -2.1811 0.2266 0.1662 C 0 0 0
+ -3.2038 0.8985 0.8414 C 0 0 0
+ -2.4847 -0.8973 -0.6077 C 0 0 0
+ -4.5030 0.4459 0.7440 C 0 0 0
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+ -4.7950 -0.6707 -0.0194 C 0 0 0
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+ -3.1364 -2.8161 0.0000 H 0 0 0
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+ 20 33 1 0
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+ 21 35 1 0
+ 21 36 1 0
+ 21 37 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+98911-23-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 55 56 1 V2000
+ -2.6525 1.6471 0.3898 C 0 0 2
+ -2.9352 0.5618 1.2754 O 0 0 0
+ -1.2668 1.6363 0.0518 O 0 0 0
+ -3.0090 2.9692 1.0732 C 0 0 1
+ -3.2818 -0.5472 0.4660 N 0 0 0
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+ -2.7362 4.1230 0.1016 C 0 0 2
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+ -1.2902 4.0143 -0.3953 C 0 0 2
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+ -1.6278 -1.4468 -1.0476 C 0 0 0
+ -2.0498 -2.5415 1.0515 C 0 0 0
+ -4.9733 -1.9552 -0.6631 C 0 0 0
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+ 20 48 1 0
+ 21 49 1 0
+ 25 50 1 0
+ 26 51 1 0
+ 27 52 1 0
+ 28 53 1 0
+ 31 54 1 0
+ 31 55 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+35300-54-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ 0.3528 -0.7087 -0.3170 C 0 0 0
+ 1.1973 -1.4617 0.4775 C 0 0 0
+ 0.8270 0.4257 -0.9484 C 0 0 0
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+ -1.9598 -0.0742 -0.0215 O 0 0 0
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+ -3.2917 -0.2285 -0.0853 C 0 0 0
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+ -4.2016 0.8654 0.4111 C 0 0 0
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+ -5.6594 0.4395 0.2256 C 0 0 0
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+ 16 28 1 0
+ 16 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+104-67-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 33 1 V2000
+ 1.9773 0.9251 0.4797 C 0 0 0
+ 2.2698 -0.4935 0.6032 O 0 0 0
+ 3.1443 1.5490 -0.3133 C 0 0 0
+ 0.6740 1.1112 -0.2999 C 0 0 0
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+ -1.7721 0.6038 -0.3351 C 0 0 0
+ -2.9149 -0.0896 0.4093 C 0 0 0
+ -4.2183 0.0964 -0.3703 C 0 0 0
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+ -3.7989 0.9959 0.0000 H 0 0 0
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+ -5.7805 -1.4965 0.0000 H 0 0 0
+ -4.6221 -1.2595 0.0000 H 0 0 0
+ -6.5242 0.5715 0.0000 H 0 0 0
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+ -6.8046 -1.3935 0.0000 H 0 0 0
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+ 13 31 1 0
+ 13 32 1 0
+ 13 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+139-13-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ -0.0284 0.0009 -0.3427 N 0 0 0
+ 0.2469 -1.3380 -0.8808 C 0 0 0
+ 0.9840 0.9007 -0.9113 C 0 0 0
+ -1.3235 0.4198 -0.8953 C 0 0 0
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+ -2.4291 -0.0124 0.0330 C 0 0 0
+ 1.7272 -3.2400 -0.3452 O 0 0 0
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+ -3.7109 0.1936 -0.3082 O 0 0 0
+ -2.1618 -0.5443 1.0845 O 0 0 0
+ -0.6858 -1.2688 0.0000 H 0 0 0
+ -0.0747 -2.2162 0.0000 H 0 0 0
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+ -0.7893 1.1875 0.0000 H 0 0 0
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+ 10 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2978-11-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 41 1 V2000
+ 1.0096 -0.6380 -0.0311 C 0 0 0
+ -0.4708 -0.9196 -0.0381 C 0 0 0
+ 1.8091 -1.1675 0.9642 C 0 0 0
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+ 3.1673 -0.9091 0.9706 C 0 0 0
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+ -2.5042 -0.0022 0.0434 C 0 0 0
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+ -3.4484 0.9921 0.1210 N 0 0 0
+ -2.8752 -1.2464 -0.0402 N 0 0 0
+ 5.1797 0.1554 -0.0116 N 0 3 0
+ -3.0311 2.3885 0.2697 C 0 0 0
+ -4.2929 -1.5789 -0.2006 C 0 0 0
+ 5.6716 0.8496 -0.8831 O 0 0 0
+ 5.8842 -0.3113 0.8656 O 0 5 0
+ -3.4797 3.1881 -0.9552 C 0 0 0
+ -3.6703 2.9806 1.5273 C 0 0 0
+ -4.5051 -2.2711 -1.5484 C 0 0 0
+ -4.7278 -2.5159 0.9281 C 0 0 0
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+ -4.3117 3.5747 0.0000 H 0 0 0
+ -4.2644 2.3392 0.0000 H 0 0 0
+ -5.3410 -2.0149 0.0000 H 0 0 0
+ -4.7613 -3.1070 0.0000 H 0 0 0
+ -3.6692 -2.5273 0.0000 H 0 0 0
+ -5.5208 -2.1478 0.0000 H 0 0 0
+ -5.0959 -3.3089 0.0000 H 0 0 0
+ -3.9348 -2.8840 0.0000 H 0 0 0
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+ 20 39 1 0
+ 20 40 1 0
+ 20 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+89-57-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.3400 0.1571 -0.0003 C 0 0 0
+ -0.1369 -1.2293 0.0212 C 0 0 0
+ 0.7613 1.0175 -0.0180 C 0 0 0
+ -1.7084 0.7052 -0.0104 C 0 0 0
+ 1.1533 -1.7378 0.0248 C 0 0 0
+ -1.2005 -2.0725 0.0389 O 0 0 0
+ 2.0428 0.4953 -0.0141 C 0 0 0
+ -1.9026 2.0344 0.0961 O 0 0 0
+ -2.6612 -0.0416 -0.1147 O 0 0 0
+ 2.2361 -0.8824 0.0073 C 0 0 0
+ 3.1471 1.3551 -0.0322 N 0 0 0
+ 0.6181 2.0477 0.0000 H 0 0 0
+ 1.3052 -2.7667 0.0000 H 0 0 0
+ -2.0155 -2.7186 0.0000 H 0 0 0
+ -2.0530 3.0636 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 3 12 1 0
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+ 6 14 1 0
+ 8 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+8022-00-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 52 1 V2000
+ -8.5654 -1.9340 0.0532 P 0 0 0
+ -9.9944 -1.2493 -0.2318 O 0 0 0
+ -8.2918 -1.9648 1.6394 O 0 0 0
+ -8.5672 -3.4384 -0.5204 O 0 0 0
+ -7.2259 -0.9496 -0.7892 S 0 0 0
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+ 24 54 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+218-08-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ 0.4363 0.5582 0.0020 C 0 0 0
+ -0.3808 -0.5884 0.0008 C 0 0 0
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+ 13 25 1 0
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+ 17 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+14097-03-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 53 1 V2000
+ 3.6162 0.0859 0.0703 C 0 0 0
+ 4.4310 -1.0418 0.2183 C 0 0 0
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+ -9.5725 -2.2553 0.0000 H 0 0 0
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+ -7.6959 -1.5681 0.0000 H 0 0 0
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+ 27 51 1 0
+ 27 52 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5522-43-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ -0.2981 -0.4222 -0.0123 C 0 0 0
+ -1.4770 0.1367 0.0115 C 0 0 0
+ 0.9192 0.4107 0.0053 C 0 0 0
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+ -3.8687 -0.0948 0.0200 C 0 0 0
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+ -3.9990 1.3672 0.0646 C 0 0 0
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+ 4.2554 0.1451 0.7813 O 0 5 0
+ 1.6843 2.3192 0.0000 H 0 0 0
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+ 15 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+77-81-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 0.1990 0.0255 -0.1148 P 0 0 0
+ -1.1240 0.7158 0.4896 O 0 0 0
+ 1.5571 0.6270 0.6766 N 0 0 0
+ 0.1065 -1.7704 0.1230 C 0 0 0
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+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2950-01-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 76 77 1 V2000
+ -5.0836 -2.2972 -0.0057 C 0 0 0
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+ 32 76 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+634-93-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.1849 -0.0001 0.0011 C 0 0 0
+ -0.4889 -1.2024 0.0008 C 0 0 0
+ -0.4886 1.2026 0.0008 C 0 0 0
+ -2.5839 0.0000 -0.0042 N 0 0 0
+ 0.8936 -1.1991 0.0003 C 0 0 0
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+ 1 2 2 0
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+ 1 4 1 0
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+ 3 8 1 0
+ 5 9 2 0
+ 9 10 1 0
+ 7 9 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+367-51-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 8 1 V2000
+ -1.9991 -0.9937 0.0132 C 0 0 0
+ -2.9521 0.0758 -0.4549 C 0 0 0
+ -0.9756 -0.6835 0.6073 O 0 0 0
+ -2.2515 -2.1723 -0.1964 O 0 0 0
+ -2.3067 1.7062 0.0096 S 0 0 0
+ 8.0492 0.0877 -0.0686 Na 0 3 0
+ -3.8044 0.5778 0.0000 H 0 0 0
+ -3.5799 -0.6886 0.0000 H 0 0 0
+ -1.9426 2.6259 0.0000 H 0 0 0
+ -2.4586 -3.1396 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 5 9 1 0
+ 4 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106-63-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 1.3093 -0.1171 0.0123 C 0 0 0
+ 0.0546 0.3238 0.2321 O 0 0 0
+ 2.4514 0.7845 0.2177 C 0 0 0
+ 1.4963 -1.2617 -0.3510 O 0 0 0
+ -1.0740 -0.5670 0.0291 C 0 0 0
+ 3.6902 0.3492 0.0007 C 0 0 0
+ -2.3735 0.1758 0.3459 C 0 0 0
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+ 9 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5493-45-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 42 1 V2000
+ 0.6933 -1.3361 -0.3234 C 0 0 0
+ -0.6933 -1.3361 0.3234 C 0 0 0
+ 1.4488 -0.1057 0.1082 C 0 0 0
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+ 15 35 1 0
+ 16 36 1 0
+ 17 37 1 0
+ 17 38 1 0
+ 19 39 1 0
+ 19 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+159092-84-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.4492 -0.2000 0.0006 C 0 0 0
+ -0.8843 0.4087 -0.0084 C 0 0 0
+ 1.5813 0.6457 -0.0015 C 0 0 0
+ 0.6205 -1.5855 0.0168 C 0 0 0
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+ 8 26 1 0
+ 10 27 1 0
+ 11 28 1 0
+ 14 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2855-13-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 34 1 V2000
+ 0.9997 -0.4378 -0.0583 C 0 0 0
+ -0.1579 -1.3109 0.3833 C 0 0 0
+ 0.7805 1.0237 0.3408 C 0 0 0
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+ -1.6769 0.7073 0.4367 C 0 0 0
+ -1.9438 -1.0057 -1.3644 C 0 0 0
+ -2.5520 -1.5479 0.9767 C 0 0 0
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+ 12 33 1 0
+ 12 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+43192-03-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 0.7746 -0.0781 -0.0036 C 0 0 0
+ -0.3610 -0.8621 0.0554 C 0 0 0
+ 0.6633 1.2974 -0.0898 C 0 0 0
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+ -1.6158 -0.2672 0.0281 C 0 0 0
+ -0.5846 1.8929 -0.1177 C 0 0 0
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+ 11 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+29082-74-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.3619 0.0011 -0.2888 C 0 0 0
+ 0.3343 -1.2069 -0.2151 C 0 0 0
+ 0.3358 1.2085 -0.2119 C 0 0 0
+ -1.8304 0.0021 -0.4535 C 0 0 0
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+ -4.3449 -0.0005 0.4236 Cl 0 0 0
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+ 11 16 1 0
+ 7 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3025-52-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 41 1 V2000
+ -4.1144 -0.0613 0.0342 C 0 0 0
+ -3.5587 -1.2272 0.5527 C 0 0 0
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+ -6.1893 -0.0786 -1.3147 C 0 0 0
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+ 18 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+120812-48-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ 0.1170 -0.9188 -0.0168 C 0 0 0
+ -0.9372 0.0223 0.0011 C 0 0 0
+ 1.4624 -0.4976 -0.0119 C 0 0 0
+ -0.1853 -2.2997 -0.0340 C 0 0 0
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+ -3.0358 1.8502 0.0353 C 0 0 0
+ -4.7229 0.0399 0.0087 N 0 3 0
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+ -5.0783 -0.8392 0.7731 O 0 5 0
+ -1.7572 -3.7456 0.0000 H 0 0 0
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+ -3.5347 -2.1579 0.0000 H 0 0 0
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+ 2.5485 4.6847 0.0000 H 0 0 0
+ 1 2 1 0
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+ 21 35 1 0
+ 24 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+627-72-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 1.1552 0.0068 0.1005 C 0 0 0
+ -0.1204 1.2793 0.3109 S 0 0 0
+ 2.5389 0.6419 0.2517 C 0 0 0
+ -1.5687 0.2996 0.0933 C 0 0 0
+ 3.5986 -0.4152 0.0769 C 0 0 0
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+ -2.7646 0.8603 0.1715 C 0 0 0
+ -1.4266 -1.4013 -0.2237 Cl 0 0 0
+ 4.0469 -0.6454 -1.0212 O 0 0 0
+ 4.0444 -1.1011 1.1412 O 0 0 0
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+ 0.2662 -0.6944 0.0000 H 0 0 0
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+ 7 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92118-27-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 37 1 V2000
+ 2.4445 0.1650 0.2176 P 0 0 0
+ 1.5591 -0.8769 1.4234 C 0 0 0
+ 2.8168 -0.7133 -1.0794 O 0 0 0
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+ 11 31 1 0
+ 12 32 1 0
+ 12 33 1 0
+ 12 34 1 0
+ 15 35 1 0
+ 15 36 1 0
+ 17 37 1 0
+ 17 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+481-72-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.8302 0.7753 0.2414 C 0 0 0
+ -0.5943 -0.6130 0.2048 C 0 0 0
+ 0.3141 1.7097 0.3116 C 0 0 0
+ -2.1338 1.2549 0.2054 C 0 0 0
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+ 0.1375 2.8791 0.5912 O 0 0 0
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+ 3.4293 -2.0001 -0.2958 O 0 0 0
+ -2.3109 2.2762 0.0000 H 0 0 0
+ -3.7778 -1.6474 0.0000 H 0 0 0
+ -1.2954 -3.8575 0.0000 H 0 0 0
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+ -5.3510 1.6162 0.0000 H 0 0 0
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+ 15 25 1 0
+ 15 26 1 0
+ 17 27 1 0
+ 18 28 1 0
+ 19 29 1 0
+ 20 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112309-61-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 0.4405 -0.9854 -0.2453 C 0 0 0
+ -0.5270 -0.0888 -0.0654 C 0 0 0
+ 1.7328 -0.2157 -0.3871 C 0 0 0
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+ 3 8 1 0
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+ 5 7 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+216-48-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ 0.6679 0.3459 -0.0092 C 0 0 0
+ 0.0241 -0.9141 -0.0076 C 0 0 0
+ 2.1365 0.3681 -0.0027 C 0 0 0
+ -0.0439 1.5596 -0.0110 C 0 0 0
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+ 0.7800 -2.0966 -0.0116 C 0 0 0
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+ -2.0921 0.2755 -0.0053 C 0 0 0
+ -2.2350 -2.0989 0.0081 C 0 0 0
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+ -2.5113 2.5478 -0.0031 C 0 0 0
+ -3.4790 0.4497 -0.0016 C 0 0 0
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+ -3.7028 1.8959 0.0069 C 0 0 0
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+ -4.2050 -2.8160 0.0000 H 0 0 0
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+ 15 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+136112-70-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ -0.7319 1.8937 0.0276 C 0 0 0
+ -2.1048 1.8239 0.0342 N 0 0 0
+ -0.4139 3.2633 0.0394 C 0 0 0
+ 0.2504 1.0013 0.0089 N 0 0 0
+ -2.8766 0.6539 0.0275 C 0 0 0
+ -2.5777 3.1047 0.0493 C 0 0 0
+ -1.5839 3.9453 0.0524 N 0 0 0
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+ -3.7664 0.4137 -1.0105 C 0 0 0
+ -2.7484 -0.2699 1.0562 C 0 0 0
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+ -4.5254 -0.7405 -1.0146 C 0 0 0
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+ -5.1040 -3.6992 0.9117 O 0 0 0
+ -5.9945 -3.1014 -0.9050 O 0 5 0
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+ -5.5310 -0.5130 0.0000 H 0 0 0
+ -2.9092 -2.2599 0.0000 H 0 0 0
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+ 21 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1943-79-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 0.6587 -0.0548 0.4745 C 0 0 0
+ -0.6242 -0.1243 0.9188 O 0 0 0
+ 1.2715 1.1791 0.3111 C 0 0 0
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+ 10 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+8003-22-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ 0.6978 0.0666 -1.1384 C 0 0 0
+ -0.6106 0.0103 -0.3927 C 0 0 0
+ 1.5041 1.2471 -0.6518 C 0 0 0
+ 1.5199 -1.1557 -0.8053 C 0 0 0
+ -1.7328 0.0915 -1.0659 N 0 0 0
+ -0.5957 -0.1322 0.9928 C 0 0 0
+ 2.7456 0.7166 -0.0605 C 0 0 0
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+ -2.9177 0.0459 -0.4493 C 0 0 0
+ -1.7720 -0.1855 1.6853 C 0 0 0
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+ -2.9744 -0.0927 0.9599 C 0 0 0
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+ -4.2219 -0.1396 1.6029 C 0 0 0
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+ 20 31 1 0
+ 21 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+524-42-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.4548 0.4466 -0.0023 C 0 0 0
+ -0.7986 -0.9205 -0.0012 C 0 0 0
+ 0.9735 0.8248 -0.0015 C 0 0 0
+ -1.4515 1.4155 0.0016 C 0 0 0
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+ 1.9916 -0.2738 0.0005 C 0 0 0
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+ -2.7834 1.0313 0.0066 C 0 0 0
+ 1.5591 -1.6213 0.0024 C 0 0 0
+ -3.1248 -0.3083 -0.0037 C 0 0 0
+ 3.1778 -0.0106 0.0008 O 0 0 0
+ -1.1984 2.4268 0.0000 H 0 0 0
+ -0.0204 -2.9510 0.0000 H 0 0 0
+ -2.4117 -2.2941 0.0000 H 0 0 0
+ -3.5320 1.7568 0.0000 H 0 0 0
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+ 7 10 1 0
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+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+540-80-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.3882 -0.4994 0.0000 O 0 0 0
+ -0.9763 -0.0030 0.0000 C 0 0 0
+ 1.3211 0.2837 0.0000 N 0 0 0
+ -1.2090 0.8492 -1.2493 C 0 0 0
+ -1.9488 -1.1842 0.0000 C 0 0 0
+ -1.2090 0.8492 1.2492 C 0 0 0
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+ -0.3278 1.0898 0.0000 H 0 0 0
+ -1.4496 1.7304 0.0000 H 0 0 0
+ -2.0902 0.6086 0.0000 H 0 0 0
+ -2.6540 -0.6036 0.0000 H 0 0 0
+ -2.5294 -1.8894 0.0000 H 0 0 0
+ -1.2436 -1.7648 0.0000 H 0 0 0
+ -0.3278 1.0898 0.0000 H 0 0 0
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+ -2.0902 0.6086 0.0000 H 0 0 0
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+ 5 12 1 0
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+ 6 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2393-18-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.4830 -0.3477 0.0041 C 0 0 0
+ 1.4086 -1.3988 0.0030 C 0 0 0
+ 0.9348 0.9779 0.0024 C 0 0 0
+ -0.9575 -0.6348 0.0010 C 0 0 0
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+ 2.2859 1.2395 -0.0004 C 0 0 0
+ -1.8490 0.3810 0.0021 C 0 0 0
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+ -3.2388 0.1040 -0.0009 C 0 0 0
+ 4.5634 0.4532 -0.0039 N 0 0 0
+ -4.1289 1.1181 0.0002 O 0 0 0
+ -3.6294 -1.0482 -0.0044 O 0 0 0
+ 1.0749 -2.3878 0.0000 H 0 0 0
+ 0.2491 1.7649 0.0000 H 0 0 0
+ -1.2927 -1.6233 0.0000 H 0 0 0
+ 3.4353 -1.9153 0.0000 H 0 0 0
+ 2.6268 2.2261 0.0000 H 0 0 0
+ -1.5138 1.3695 0.0000 H 0 0 0
+ 5.2485 -0.3343 0.0000 H 0 0 0
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+ -4.8175 1.9026 0.0000 H 0 0 0
+ 1 2 1 0
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+ 2 5 2 0
+ 3 6 1 0
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+ 5 16 1 0
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+ 10 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+93-27-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -1.0512 0.0531 0.4202 C 0 0 0
+ -0.2562 -1.0566 0.1429 C 0 0 0
+ -0.4702 1.3081 0.5289 C 0 0 0
+ -2.4348 -0.0971 0.5831 N 0 0 0
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+ -0.8201 -2.2893 0.0356 O 0 0 0
+ 0.8938 1.4545 0.3622 C 0 0 0
+ -3.2847 0.6360 -0.1630 C 0 0 0
+ 1.6824 0.3525 0.0869 C 0 0 0
+ 0.2396 -3.2048 -0.2492 C 0 0 0
+ -4.7670 0.5718 0.1012 C 0 0 0
+ -2.8565 1.3475 -1.0472 O 0 0 0
+ 3.1429 0.5157 -0.0902 N 0 3 0
+ 3.6484 1.6197 0.0062 O 0 0 0
+ 3.8391 -0.4539 -0.3323 O 0 5 0
+ -1.0697 2.1442 0.0000 H 0 0 0
+ -2.7406 -1.0795 0.0000 H 0 0 0
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+ -4.7225 -0.4561 0.0000 H 0 0 0
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+ 11 23 1 0
+ 11 24 1 0
+ 11 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+485-47-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ -1.5490 0.0000 0.0001 C 0 0 0
+ -0.6372 -1.2039 -0.0001 C 0 0 0
+ -0.6372 1.2039 0.0000 C 0 0 0
+ -2.3664 0.0001 -1.1720 O 0 0 0
+ -2.3660 -0.0001 1.1725 O 0 0 0
+ 0.7494 -0.7040 -0.0003 C 0 0 0
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+ 6 8 2 0
+ 12 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+ 12 18 1 0
+ 13 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+135561-93-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 41 1 V2000
+ -1.7904 -0.2237 0.0857 C 0 0 0
+ -2.8315 0.7090 -0.0459 C 0 0 0
+ -0.5995 0.2161 0.6788 C 0 0 0
+ -2.2119 -1.4243 -0.4372 N 0 0 0
+ -3.9475 0.0023 -0.6892 C 0 0 0
+ -2.6182 2.0121 0.4216 C 0 0 0
+ 0.4765 -0.6656 0.8385 N 0 0 0
+ -0.4994 1.4683 1.0857 N 0 0 0
+ -3.5066 -1.3122 -0.9127 C 0 0 0
+ -5.2311 0.3812 -1.0783 C 0 0 0
+ -1.4513 2.3194 0.9679 N 0 0 0
+ -3.6184 2.9708 0.3131 N 0 0 0
+ 1.5104 -0.8231 -0.0189 C 0 0 0
+ 0.6757 -1.5363 1.9176 N 0 0 0
+ -4.3637 -2.2244 -1.5206 C 0 0 0
+ -6.0660 -0.5382 -1.6746 C 0 0 0
+ -3.4014 4.2391 0.7717 N 0 0 0
+ 2.3334 -1.7652 0.4973 C 0 0 0
+ 1.7099 -0.0829 -1.3163 C 0 0 0
+ 1.7873 -2.1959 1.7114 C 0 0 0
+ -5.6292 -1.8348 -1.9015 C 0 0 0
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+ -1.6924 -2.2288 0.0000 H 0 0 0
+ -5.4895 1.3033 0.0000 H 0 0 0
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+ -6.2974 -2.5208 0.0000 H 0 0 0
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+ 19 32 1 0
+ 19 33 1 0
+ 19 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+ 22 37 1 0
+ 22 38 1 0
+ 23 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91254-92-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ -0.4655 -0.5901 -0.0022 C 0 0 0
+ -1.5763 0.0947 -0.0016 C 0 0 0
+ 0.8387 0.0967 -0.0012 C 0 0 0
+ -0.5019 -2.0647 0.0024 C 0 0 0
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+ 0.8741 1.5689 0.0008 C 0 0 0
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+ -1.6565 -2.6872 0.0074 C 0 0 0
+ -0.2492 2.2613 0.0019 C 0 0 0
+ -2.6835 2.2273 0.0015 C 0 0 0
+ -2.9150 -1.9114 -0.0043 C 0 0 0
+ -4.0947 0.2298 -0.0014 C 0 0 0
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+ 3.1355 0.0112 -0.0007 N 0 3 0
+ 2.0712 2.2184 0.0020 O 0 0 0
+ -3.9816 1.5408 0.0006 C 0 0 0
+ 3.6742 0.2968 -1.0551 O 0 0 0
+ 3.6740 0.2942 1.0545 O 0 5 0
+ 0.8097 -3.8006 0.0000 H 0 0 0
+ -1.6861 -3.7082 0.0000 H 0 0 0
+ -0.2173 3.2823 0.0000 H 0 0 0
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+ -5.0175 -0.2082 0.0000 H 0 0 0
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+ -4.8331 2.1050 0.0000 H 0 0 0
+ 1 2 2 0
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+ 9 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 17 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+828-00-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ -0.2252 -0.5258 0.1085 C 0 0 0
+ 0.7195 -1.5711 -0.4939 C 0 0 0
+ 0.1689 0.7731 -0.3387 O 0 0 0
+ -1.5846 -0.7951 -0.3249 O 0 0 0
+ 2.1627 -1.1924 -0.1452 C 0 0 0
+ 1.5004 0.9912 0.1237 C 0 0 0
+ -2.5883 -0.0022 0.0821 C 0 0 0
+ 2.4117 0.1470 -0.5769 O 0 0 0
+ 2.3628 -1.2857 1.3688 C 0 0 0
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+ -3.9991 -0.2817 -0.3678 C 0 0 0
+ -2.3605 0.9356 0.8091 O 0 0 0
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+ -0.1361 -2.1262 0.0000 H 0 0 0
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+ 0.8986 2.7140 0.0000 H 0 0 0
+ -4.1973 0.7188 0.0000 H 0 0 0
+ -4.9996 -0.4799 0.0000 H 0 0 0
+ -3.8009 -1.2822 0.0000 H 0 0 0
+ 1 2 1 0
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+ 6 10 1 0
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+ 9 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+ 11 24 1 0
+ 11 25 1 0
+ 11 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4947-27-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ -0.1933 -0.7876 -0.3461 C 0 0 0
+ -1.1684 -1.6599 0.1744 C 0 0 0
+ 1.0976 -1.2675 -0.6022 C 0 0 0
+ -0.5320 0.6178 -0.6243 C 0 0 0
+ -2.5331 -1.1639 0.4477 C 0 0 0
+ -0.8410 -2.9870 0.4287 C 0 0 0
+ 2.0676 -0.4195 -1.1142 N 0 0 0
+ 1.4023 -2.6034 -0.3389 C 0 0 0
+ -1.8984 1.1144 -0.3568 C 0 0 0
+ 0.3114 1.3693 -1.0741 O 0 0 0
+ -2.8710 0.2483 0.1735 C 0 0 0
+ -3.3758 -1.9156 0.8965 O 0 0 0
+ 0.4407 -3.4494 0.1706 C 0 0 0
+ 2.7312 0.4735 -0.2694 C 0 0 0
+ 2.7896 -3.1241 -0.6134 C 0 0 0
+ -2.2262 2.4418 -0.6172 C 0 0 0
+ -4.1541 0.7254 0.4275 C 0 0 0
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+ 2.4563 0.4786 1.0923 C 0 0 0
+ -3.5076 2.8982 -0.3639 C 0 0 0
+ -4.4615 2.0490 0.1677 C 0 0 0
+ 4.3172 2.2443 0.0478 C 0 0 0
+ 3.1139 1.3632 1.9246 C 0 0 0
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+ -1.5701 -3.6437 0.0000 H 0 0 0
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+ -4.8908 0.0773 0.0000 H 0 0 0
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+ -3.6954 3.8613 0.0000 H 0 0 0
+ -5.3967 2.3461 0.0000 H 0 0 0
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+ 3.6801 3.1539 0.0000 H 0 0 0
+ 1 2 2 0
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+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 2 0
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+ 19 34 1 0
+ 20 35 1 0
+ 21 36 1 0
+ 22 37 1 0
+ 23 38 1 0
+ 24 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+158366-46-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.7176 -0.4612 -0.0058 C 0 0 0
+ -0.6591 -0.3865 -0.0005 N 0 0 0
+ 1.2022 0.8355 -0.0173 C 0 0 0
+ 1.4916 -1.6439 0.0047 C 0 0 0
+ -1.0218 0.9125 -0.0084 C 0 0 0
+ -1.5360 -1.4791 0.0111 N 0 3 0
+ 0.0938 1.6839 -0.0187 C 0 0 0
+ 2.6248 1.2444 -0.0255 N 0 3 0
+ 1.7710 -2.3731 -1.2842 C 0 0 0
+ 1.9316 -2.0724 1.0524 O 0 0 0
+ -2.4140 1.4155 -0.0061 N 0 3 0
+ -1.9127 -1.9464 1.0710 O 0 0 0
+ -1.9216 -1.9617 -1.0386 O 0 5 0
+ 2.9198 2.4240 0.0451 O 0 0 0
+ 3.5004 0.4012 -0.1030 O 0 5 0
+ -2.6283 2.6145 -0.0139 O 0 0 0
+ -3.3452 0.6305 0.0035 O 0 5 0
+ 0.1182 2.6951 0.0000 H 0 0 0
+ 0.8264 -2.7350 0.0000 H 0 0 0
+ 2.1329 -3.3177 0.0000 H 0 0 0
+ 2.7156 -2.0112 0.0000 H 0 0 0
+ 1 2 1 0
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+ 8 15 1 0
+ 11 16 2 0
+ 11 17 1 0
+ 5 7 2 0
+ 7 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+118-75-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ 0.0000 -1.4102 -0.0008 C 0 0 0
+ -1.2793 -0.6716 -0.0003 C 0 0 0
+ 1.2793 -0.6716 -0.0009 C 0 0 0
+ 0.0000 -2.6248 0.0038 O 0 0 0
+ -1.2793 0.6716 0.0002 C 0 0 0
+ -2.7827 -1.5397 -0.0008 Cl 0 0 0
+ 1.2793 0.6716 -0.0005 C 0 0 0
+ 2.7827 -1.5396 -0.0010 Cl 0 0 0
+ 0.0000 1.4102 0.0001 C 0 0 0
+ -2.7827 1.5396 0.0003 Cl 0 0 0
+ 2.7827 1.5396 0.0006 Cl 0 0 0
+ 0.0000 2.6248 -0.0003 O 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 2 0
+ 3 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+ 7 11 1 0
+ 9 12 2 0
+ 7 9 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-78-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.6490 -1.1602 -0.0020 C 0 0 0
+ -0.6804 -1.1421 -0.0015 N 0 0 0
+ 1.3292 -0.0182 -0.0012 N 0 0 0
+ 1.3227 -2.3646 0.0024 N 0 0 0
+ -1.3292 0.0180 -0.0002 C 0 0 0
+ 0.6802 1.1421 0.0001 C 0 0 0
+ -0.6489 1.1602 0.0007 N 0 0 0
+ -2.7092 0.0368 0.0008 N 0 0 0
+ 1.3865 2.3279 0.0005 N 0 0 0
+ 0.8125 -3.2213 0.0000 H 0 0 0
+ 2.3197 -2.3782 0.0000 H 0 0 0
+ -3.1959 0.9070 0.0000 H 0 0 0
+ -3.2195 -0.8198 0.0000 H 0 0 0
+ 2.3835 2.3143 0.0000 H 0 0 0
+ 0.8997 3.1981 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
+ 5 7 1 0
+ 5 8 1 0
+ 6 9 1 0
+ 6 7 2 0
+ 4 10 1 0
+ 4 11 1 0
+ 8 12 1 0
+ 8 13 1 0
+ 9 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+51787-75-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 0.6965 -0.1394 -0.0009 C 0 0 0
+ -0.7865 -0.1296 -0.0006 C 0 0 0
+ 1.4079 1.0665 -0.0007 C 0 0 0
+ 1.3881 -1.3479 0.0045 C 0 0 0
+ -1.4856 -0.1209 1.2049 C 0 0 0
+ -1.4863 -0.1233 -1.2062 C 0 0 0
+ 2.7952 1.0467 -0.0005 C 0 0 0
+ 0.7250 2.2825 -0.0012 N 0 0 0
+ 2.7686 -1.3520 0.0047 C 0 0 0
+ -2.8659 -0.1118 1.1990 C 0 0 0
+ -2.8661 -0.1142 -1.1999 C 0 0 0
+ 3.4698 -0.1592 -0.0005 C 0 0 0
+ -3.5550 -0.1113 -0.0001 C 0 0 0
+ 4.9500 -0.1750 -0.0007 N 0 3 0
+ -5.0352 -0.1016 0.0001 N 0 3 0
+ 5.5477 -1.2362 -0.0007 O 0 0 0
+ 5.5702 0.8733 -0.0009 O 0 5 0
+ -5.6444 -0.1012 -1.0546 O 0 0 0
+ -5.6440 -0.0940 1.0551 O 0 5 0
+ 0.8674 -2.2427 0.0000 H 0 0 0
+ -1.4757 0.9144 0.0000 H 0 0 0
+ -1.4782 0.9120 0.0000 H 0 0 0
+ 3.3253 1.9360 0.0000 H 0 0 0
+ 1.2533 3.1729 0.0000 H 0 0 0
+ -0.3102 2.2948 0.0000 H 0 0 0
+ 3.2814 -2.2514 0.0000 H 0 0 0
+ -2.8621 0.9235 0.0000 H 0 0 0
+ -2.8605 0.9211 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
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+ 7 23 1 0
+ 8 24 1 0
+ 8 25 1 0
+ 9 26 1 0
+ 10 27 1 0
+ 11 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+488-23-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ 0.6913 -0.6966 -0.0014 C 0 0 0
+ -0.6913 -0.6966 -0.0010 C 0 0 0
+ 1.3824 0.5003 -0.0005 C 0 0 0
+ 1.4448 -2.0017 0.0035 C 0 0 0
+ -1.3823 0.5003 0.0003 C 0 0 0
+ -1.4448 -2.0017 -0.0016 C 0 0 0
+ 0.6911 1.6977 0.0008 C 0 0 0
+ 2.8894 0.5003 -0.0014 C 0 0 0
+ -0.6911 1.6977 0.0008 C 0 0 0
+ -2.8893 0.5004 0.0007 C 0 0 0
+ 0.5468 -2.5202 0.0000 H 0 0 0
+ 1.9633 -2.8997 0.0000 H 0 0 0
+ 2.3428 -1.4832 0.0000 H 0 0 0
+ -2.3428 -1.4832 0.0000 H 0 0 0
+ -1.9633 -2.8997 0.0000 H 0 0 0
+ -0.5468 -2.5202 0.0000 H 0 0 0
+ 1.2096 2.5957 0.0000 H 0 0 0
+ 2.8894 -0.5367 0.0000 H 0 0 0
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+ -1.2096 2.5957 0.0000 H 0 0 0
+ -2.8892 1.5374 0.0000 H 0 0 0
+ -3.9263 0.5005 0.0000 H 0 0 0
+ -2.8894 -0.5366 0.0000 H 0 0 0
+ 1 2 1 0
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+ 7 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+138835-33-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ 0.4092 -0.4071 -0.0062 C 0 0 0
+ -0.9610 -0.7129 -0.0166 C 0 0 0
+ 0.8276 0.9376 0.0160 C 0 0 0
+ 1.4041 -1.4795 -0.0123 C 0 0 0
+ -1.9061 0.3389 -0.0046 C 0 0 0
+ -1.3835 -2.0607 -0.0385 C 0 0 0
+ 2.2682 1.1836 0.0259 C 0 0 0
+ -0.1279 1.9660 0.0281 C 0 0 0
+ 2.6935 -1.1843 -0.0020 N 0 3 0
+ 0.9322 -2.8644 -0.0294 C 0 0 0
+ -3.2694 0.0201 -0.0151 C 0 0 0
+ -1.4556 1.6779 0.0173 C 0 0 0
+ -0.3924 -3.1329 -0.0498 C 0 0 0
+ -2.7527 -2.3352 -0.0485 C 0 0 0
+ 3.1507 0.0728 0.0126 C 0 0 0
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+ 3.6309 -2.2455 -0.0083 O 0 5 0
+ -3.6700 -1.2998 -0.0365 C 0 0 0
+ -4.2823 1.1009 -0.0029 N 0 3 0
+ 4.5389 0.3149 0.0222 C 0 0 0
+ 4.1334 2.6769 0.0556 C 0 0 0
+ -5.2302 1.0386 0.7593 O 0 0 0
+ -4.1672 2.0520 -0.7551 O 0 5 0
+ 5.0064 1.5921 0.0436 C 0 0 0
+ 0.1871 2.9692 0.0000 H 0 0 0
+ 1.6264 -3.6541 0.0000 H 0 0 0
+ -2.1567 2.4614 0.0000 H 0 0 0
+ -0.7155 -4.1335 0.0000 H 0 0 0
+ -3.0874 -3.3319 0.0000 H 0 0 0
+ 2.1323 3.3086 0.0000 H 0 0 0
+ -4.6972 -1.5243 0.0000 H 0 0 0
+ 5.2133 -0.4918 0.0000 H 0 0 0
+ 4.5188 3.6552 0.0000 H 0 0 0
+ 6.0438 1.7631 0.0000 H 0 0 0
+ 1 2 1 0
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+ 14 29 1 0
+ 16 30 1 0
+ 18 31 1 0
+ 20 32 1 0
+ 21 33 1 0
+ 24 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6633-40-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.0467 -0.5377 -0.0009 C 0 0 0
+ -1.5298 -0.4953 -0.0007 C 0 0 0
+ 0.4546 0.7610 0.0001 C 0 0 0
+ 0.8416 -1.6151 0.0035 C 0 0 0
+ -1.9556 0.8309 0.0003 C 0 0 0
+ -2.4772 -1.5211 -0.0014 C 0 0 0
+ -0.7241 1.7033 0.0009 C 0 0 0
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+ -4.2391 0.1059 0.0000 C 0 0 0
+ 4.1513 0.1462 -0.0007 N 0 3 0
+ -5.5655 0.4003 -0.0001 O 0 0 0
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+ 6 19 1 0
+ 7 20 1 0
+ 7 21 1 0
+ 8 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 11 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3102-87-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ -1.4440 -2.5076 0.0029 C 0 0 0
+ -0.6904 -1.2026 0.0029 C 0 0 0
+ 0.6903 -1.2026 -0.0001 C 0 0 0
+ -1.3848 0.0002 0.0001 C 0 0 0
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+ -2.7848 0.0002 -0.0022 N 0 0 0
+ -0.6905 1.2025 0.0001 C 0 0 0
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+ 0.6906 1.2025 0.0029 C 0 0 0
+ -1.4440 2.5077 -0.0034 C 0 0 0
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+ -2.3497 -1.9846 0.0000 H 0 0 0
+ -1.9670 -3.4133 0.0000 H 0 0 0
+ -0.5383 -3.0306 0.0000 H 0 0 0
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+ -0.5383 3.0306 0.0000 H 0 0 0
+ -1.9669 3.4134 0.0000 H 0 0 0
+ -2.3497 1.9848 0.0000 H 0 0 0
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+ 9 21 1 0
+ 9 22 1 0
+ 11 23 1 0
+ 11 24 1 0
+ 11 25 1 0
+ 12 26 1 0
+ 12 27 1 0
+ 12 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7779-77-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ 1.1947 -0.0570 0.2766 C 0 0 0
+ -0.1566 0.4368 0.5918 C 0 0 0
+ 2.0838 0.7400 -0.4621 C 0 0 0
+ 1.6025 -1.3200 0.7161 C 0 0 0
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+ -2.5712 0.2612 0.4486 C 0 0 0
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+ -5.3568 -1.0841 0.0000 H 0 0 0
+ -3.5543 -1.6745 0.0000 H 0 0 0
+ -2.4378 -0.8258 0.0000 H 0 0 0
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+ 11 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 13 25 1 0
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+ 14 27 1 0
+ 14 28 1 0
+ 14 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+14953-63-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.1965 -0.8523 -0.0981 C 0 0 0
+ -1.2644 -0.0193 0.0098 C 0 0 0
+ 1.2320 -0.4528 -0.0656 C 0 0 0
+ -0.6684 -2.1083 -0.2342 N 0 0 0
+ -2.3823 -0.8017 -0.0700 N 0 0 0
+ -1.2248 1.4508 0.1811 N 0 3 0
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+ 1.6483 0.7080 -0.7142 C 0 0 0
+ -1.9715 -2.0808 -0.2144 C 0 0 0
+ -3.7708 -0.3395 -0.0016 C 0 0 0
+ -1.1981 1.9331 1.2992 O 0 0 0
+ -1.2190 2.1778 -0.7961 O 0 5 0
+ 3.4908 -0.8642 0.6354 C 0 0 0
+ 2.9787 1.0746 -0.6811 C 0 0 0
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+ 1.9506 -2.2245 0.0000 H 0 0 0
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+ -2.5733 -2.8881 0.0000 H 0 0 0
+ -3.4528 0.6159 0.0000 H 0 0 0
+ -4.7262 -0.0215 0.0000 H 0 0 0
+ -4.0888 -1.2949 0.0000 H 0 0 0
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+ 8 17 1 0
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+ 10 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+35604-67-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 38 1 V2000
+ -3.1274 -0.4135 -0.2337 C 0 0 0
+ -4.1560 0.5222 -0.2856 C 0 0 0
+ -1.9476 -0.0969 0.3640 O 0 0 0
+ -3.3099 -1.6706 -0.7873 C 0 0 0
+ -5.3564 0.1946 -0.8953 C 0 0 0
+ -3.9837 1.7554 0.2613 O 0 0 0
+ -1.1080 -1.2481 0.2564 C 0 0 0
+ -4.5118 -1.9928 -1.3895 C 0 0 0
+ -5.5301 -1.0595 -1.4504 C 0 0 0
+ -5.2003 2.4746 0.0498 C 0 0 0
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+ -5.0728 3.8784 0.6448 C 0 0 0
+ 1.1415 -2.1893 0.7978 C 0 0 0
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+ 2.4118 -1.9372 1.4910 N 0 0 0
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+ -2.5773 -2.3217 0.0000 H 0 0 0
+ -6.0926 0.8416 0.0000 H 0 0 0
+ -1.9724 -1.7100 0.0000 H 0 0 0
+ -0.7706 -2.1683 0.0000 H 0 0 0
+ -4.7448 -2.9448 0.0000 H 0 0 0
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+ -5.5694 1.5666 0.0000 H 0 0 0
+ -0.3404 -0.1697 0.0000 H 0 0 0
+ -4.0967 3.7897 0.0000 H 0 0 0
+ -4.9841 4.8545 0.0000 H 0 0 0
+ -6.0489 3.9671 0.0000 H 0 0 0
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+ 17 37 1 0
+ 18 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+622-51-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.1319 0.4246 -0.2890 C 0 0 0
+ 0.3633 -0.8285 -0.6261 C 0 0 0
+ 0.7245 1.3929 0.2179 C 0 0 0
+ -1.4900 0.7126 -0.4654 N 0 0 0
+ 1.7050 -1.1076 -0.4562 C 0 0 0
+ 2.0656 1.1073 0.3855 C 0 0 0
+ -2.4251 -0.0779 0.0977 C 0 0 0
+ 2.5554 -0.1410 0.0491 C 0 0 0
+ -3.7303 0.1276 -0.1685 N 0 0 0
+ -2.0913 -0.9763 0.8459 O 0 0 0
+ 4.0189 -0.4493 0.2337 C 0 0 0
+ -0.2844 -1.5979 0.0000 H 0 0 0
+ 0.4097 2.3481 0.0000 H 0 0 0
+ -1.7353 1.6879 0.0000 H 0 0 0
+ 2.0234 -2.0616 0.0000 H 0 0 0
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+ -4.0916 1.0662 0.0000 H 0 0 0
+ -4.3625 -0.6546 0.0000 H 0 0 0
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+ 9 17 1 0
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+ 11 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+55984-51-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.7109 -0.4655 0.1855 N 0 0 0
+ -0.6021 -0.6524 0.8078 C 0 0 0
+ 1.4560 0.5271 0.5371 N 0 0 0
+ 1.1804 -1.4094 -0.8318 C 0 0 0
+ -1.6456 0.0868 0.0105 C 0 0 0
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+ -3.0885 0.0535 0.4440 C 0 0 0
+ -1.3256 0.7059 -0.9757 O 0 0 0
+ -1.3239 -1.2402 0.0000 H 0 0 0
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+ 2 9 1 0
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+ 4 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+81593-15-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 29 1 V2000
+ -1.2372 0.7724 0.7121 C 0 0 0
+ -1.2421 -0.7637 0.7127 C 0 0 0
+ 0.0485 1.4758 0.3474 C 0 0 0
+ -1.7164 0.0055 -0.4455 N 0 0 0
+ 0.0387 -1.4758 0.3479 C 0 0 0
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+ 0.0904 2.8556 0.3368 C 0 0 0
+ -3.4245 0.0111 -0.3657 Cl 0 0 0
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+ 0.0712 -2.8559 0.3376 C 0 0 0
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+ 2.3516 -1.4242 -0.3105 C 0 0 0
+ 1.2377 -3.5203 0.0052 C 0 0 0
+ 2.3945 2.7867 -0.3176 C 0 0 0
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+ -1.9357 1.5126 0.0000 H 0 0 0
+ -1.9454 -1.4994 0.0000 H 0 0 0
+ -0.7799 3.3833 0.0000 H 0 0 0
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+ 7 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+139883-82-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 23 1 V2000
+ -2.0176 -0.8679 -0.6135 C 0 0 1
+ -2.9535 0.0808 0.1382 C 0 0 0
+ -0.8516 -1.2281 0.2707 C 0 0 0
+ -2.7488 -2.0879 -0.9809 N 0 0 0
+ -4.1373 0.4465 -0.7595 C 0 0 0
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+ -0.9182 -2.1927 0.9952 O 0 0 0
+ -5.0592 1.3809 -0.0191 C 0 0 0
+ -6.1724 1.8370 -0.6147 O 0 0 0
+ -4.7964 1.7195 1.1105 O 0 0 0
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+ 17.5213 0.8985 -0.1797 O 0 0 0
+ -1.5351 -0.0737 0.0000 H 0 0 0
+ -2.1047 0.4590 0.0000 H 0 0 0
+ -3.0090 1.0084 0.0000 H 0 0 0
+ -3.6779 -2.0727 0.0000 H 0 0 0
+ -2.2974 -2.9001 0.0000 H 0 0 0
+ -4.9861 0.0682 0.0000 H 0 0 0
+ -4.0818 -0.4811 0.0000 H 0 0 0
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+ -7.0323 2.1893 0.0000 H 0 0 0
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+ 9 21 1 0
+ 11 22 1 0
+ 11 23 1 0
+ 11 24 1 0
+ 12 25 1 0
+ 12 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6112-76-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -1.3771 -0.3926 -0.0460 C 0 0 0
+ -2.3391 0.5722 -0.3854 C 0 0 0
+ -0.1531 0.0364 0.4731 C 0 0 0
+ -1.9397 -1.6153 -0.3445 N 0 0 0
+ -2.0464 1.8636 -0.1975 N 0 0 0
+ -3.4105 -0.0936 -0.8559 N 0 0 0
+ 0.0497 1.3433 0.6242 N 0 0 0
+ 1.0942 -1.1261 0.9173 S 0 0 0
+ -3.1761 -1.3763 -0.8367 C 0 0 0
+ -0.8811 2.2205 0.2951 C 0 0 0
+ 10.1904 0.1489 -0.7853 O 0 0 0
+ -1.4931 -2.4853 0.0000 H 0 0 0
+ 1.8096 -1.7929 0.0000 H 0 0 0
+ -3.8711 -2.0643 0.0000 H 0 0 0
+ -0.6588 3.1729 0.0000 H 0 0 0
+ 9.2124 0.1489 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 4 12 1 0
+ 8 13 1 0
+ 9 14 1 0
+ 10 15 1 0
+ 11 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+79-11-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 1.0171 0.0005 -0.0012 C 0 0 0
+ -0.1564 0.9459 0.0016 C 0 0 0
+ 2.2691 0.4846 -0.0004 O 0 0 0
+ 0.8311 -1.1934 0.0008 O 0 0 0
+ -1.6908 -0.0008 -0.0003 Cl 0 0 0
+ 0.6037 1.6969 0.0000 H 0 0 0
+ -0.8166 1.7860 0.0000 H 0 0 0
+ 3.2657 0.8699 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+80830-42-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ 1.0519 1.1629 -0.9490 C 0 0 1
+ 1.0817 -0.2859 -0.6718 N 0 0 0
+ -0.0842 1.7967 -0.1883 C 0 0 0
+ 2.6566 1.7533 -0.2613 S 0 0 0
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+ 0.0216 -1.0812 -0.9170 C 0 0 0
+ -1.3606 1.8104 -0.7310 C 0 0 0
+ 0.1437 2.3595 1.0528 C 0 0 0
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+ 2.0335 -2.0306 0.7138 C 0 0 0
+ -1.1002 -1.1719 0.0853 C 0 0 0
+ -0.0296 -1.7239 -1.9442 O 0 0 0
+ -2.4045 2.3948 -0.0281 C 0 0 0
+ -1.5883 1.2530 -1.9493 O 0 0 0
+ -0.8981 2.9410 1.7511 C 0 0 0
+ 2.3136 -3.2515 0.2315 O 0 0 0
+ 1.5459 -1.9125 1.8130 O 0 0 0
+ -2.2685 -1.9480 -0.5259 C 0 0 0
+ -2.1704 2.9611 1.2097 C 0 0 0
+ -3.6188 -2.0572 0.6806 S 0 0 0
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+ -0.8416 -0.2532 0.0000 H 0 0 0
+ -1.8717 -0.6101 0.0000 H 0 0 0
+ -3.3060 2.0817 0.0000 H 0 0 0
+ -1.9492 0.3695 0.0000 H 0 0 0
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+ -2.6946 3.7586 0.0000 H 0 0 0
+ -4.5700 -2.1341 0.0000 H 0 0 0
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+ 13 28 1 0
+ 14 29 1 0
+ 15 30 1 0
+ 16 31 1 0
+ 18 32 1 0
+ 18 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+75-55-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ 0.2589 -0.0093 -0.5818 C 0 0 0
+ -0.8388 -0.7850 0.1492 C 0 0 0
+ -0.8157 0.6838 0.1412 N 0 0 0
+ 1.5314 -0.0034 0.2678 C 0 0 0
+ 0.5346 0.9348 0.0000 H 0 0 0
+ -1.8038 -0.9752 0.0000 H 0 0 0
+ -0.4514 -1.6890 0.0000 H 0 0 0
+ -1.2796 1.5511 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 2 3 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98046-73-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ -0.1157 -0.4258 -0.0004 C 0 0 0
+ -1.4970 -0.4537 -0.0004 N 0 0 0
+ 0.2483 0.9345 0.0005 C 0 0 0
+ 0.8130 -1.3689 0.0038 N 0 0 0
+ -1.9324 0.8480 0.0005 C 0 0 0
+ -2.3933 -1.4833 -0.0015 C 0 0 0
+ -0.8851 1.6598 0.0010 N 0 0 0
+ 1.6085 1.2733 0.0003 C 0 0 0
+ 2.0960 -1.0771 0.0026 C 0 0 0
+ -3.3189 1.1155 0.0003 C 0 0 0
+ -3.7208 -1.2412 -0.0017 C 0 0 0
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+ -4.1993 0.0797 -0.0008 C 0 0 0
+ 3.9071 0.5312 -0.0011 N 0 0 0
+ 4.8511 -0.5242 -0.0022 O 0 0 0
+ -2.0506 -2.4612 0.0000 H 0 0 0
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+ -3.6624 2.0931 0.0000 H 0 0 0
+ -4.3898 -2.0325 0.0000 H 0 0 0
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+ 6 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 13 21 1 0
+ 14 22 1 0
+ 15 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+27602-80-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 0.7672 0.4697 0.5137 C 0 0 0
+ 0.1230 -0.7454 0.3697 C 0 0 0
+ 2.2420 0.5070 0.8214 C 0 0 0
+ 0.0627 1.6501 0.3703 C 0 0 0
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+ -1.9433 0.4074 -0.0519 C 0 0 0
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+ -3.2742 0.3772 -0.3296 O 0 0 0
+ -0.8833 -2.9927 0.1413 C 0 0 0
+ -3.7103 1.7357 -0.4098 C 0 0 0
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+ -1.8278 2.5012 0.0000 H 0 0 0
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+ -1.6246 -3.7100 0.0000 H 0 0 0
+ -0.1660 -3.7340 0.0000 H 0 0 0
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+ 13 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 14 27 1 0
+ 14 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+120-75-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -0.3551 0.7482 -0.0027 C 0 0 0
+ -0.4727 -0.6604 -0.0009 C 0 0 0
+ 0.9151 1.2035 -0.0022 N 0 0 0
+ -1.5633 1.4800 0.0007 C 0 0 0
+ 1.2259 -1.1755 0.0014 S 0 0 0
+ -1.6895 -1.2982 -0.0011 C 0 0 0
+ 1.9450 0.4049 -0.0002 C 0 0 0
+ -2.7634 0.8392 0.0055 C 0 0 0
+ -2.8491 -0.5462 -0.0032 C 0 0 0
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+ -1.5351 2.5207 0.0000 H 0 0 0
+ -1.7376 -2.3381 0.0000 H 0 0 0
+ -3.6392 1.4019 0.0000 H 0 0 0
+ -3.7787 -1.0147 0.0000 H 0 0 0
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+ 8 9 1 0
+ 4 11 1 0
+ 6 12 1 0
+ 8 13 1 0
+ 9 14 1 0
+ 10 15 1 0
+ 10 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+196-77-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 39 1 V2000
+ -0.5714 -0.0308 0.0074 C 0 0 0
+ 0.0620 -1.3033 0.0076 C 0 0 0
+ 0.1636 1.1785 0.0067 C 0 0 0
+ -1.9798 0.0320 0.0020 C 0 0 0
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+ -0.7243 -2.4750 0.0160 C 0 0 0
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+ -0.5057 2.4112 0.0064 C 0 0 0
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+ -0.2515 -3.4148 0.0000 H 0 0 0
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+ -2.6395 -3.2991 0.0000 H 0 0 0
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+ -2.3439 3.4064 0.0000 H 0 0 0
+ -4.7109 -1.9581 0.0000 H 0 0 0
+ -4.5288 2.2541 0.0000 H 0 0 0
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+ 16 29 1 0
+ 17 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+ 21 33 1 0
+ 22 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+38915-38-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 61 60 1 V2000
+ -4.9972 -1.6267 -0.5960 C 0 0 0
+ -5.6864 -2.0100 0.5741 C 0 0 0
+ -3.9119 -2.4194 -1.0068 C 0 0 0
+ -5.3801 -0.5128 -1.3169 N 0 0 0
+ -5.2724 -3.1614 1.2881 C 0 0 0
+ -6.7277 -1.2877 1.0082 N 0 0 0
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+ -6.3310 -0.4525 0.0000 H 0 0 0
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+ 30 60 1 0
+ 31 61 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+77094-11-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.2735 -0.6424 -0.0014 C 0 0 0
+ -1.1841 -0.5641 -0.0006 C 0 0 0
+ 1.0073 0.5477 -0.0010 C 0 0 0
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+ -1.8034 0.7092 0.0006 C 0 0 0
+ -1.9835 -1.7144 -0.0014 C 0 0 0
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+ 3.4965 1.0761 -0.0020 C 0 0 0
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+ -1.5553 -2.6634 0.0000 H 0 0 0
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+ 15 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1028-11-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 0.3043 -1.0222 -0.1279 C 0 0 0
+ -1.2884 -1.7690 -0.2288 S 0 0 0
+ 1.1964 -1.4259 0.8476 C 0 0 0
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+ -2.3123 -0.8822 0.7239 N 0 0 0
+ -1.7277 -1.5626 -1.5643 O 0 0 0
+ -1.1636 -3.0322 0.4100 O 0 0 0
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+ -2.5213 0.4651 0.4532 C 0 0 0
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+ -3.3827 1.2042 1.2573 C 0 0 0
+ -1.8946 1.0348 -0.5648 N 0 0 0
+ 4.1413 0.7771 0.1153 N 0 3 0
+ -3.5815 2.5441 0.9765 C 0 0 0
+ -2.0650 2.3104 -0.8558 C 0 0 0
+ 4.4561 1.6492 -0.6746 O 0 0 0
+ 4.9274 0.4213 0.9749 O 0 5 0
+ -2.9098 3.1017 -0.1030 C 0 0 0
+ 1.2022 -2.2856 0.0000 H 0 0 0
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+ -3.0645 -1.2985 0.0000 H 0 0 0
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+ -4.1353 0.7887 0.0000 H 0 0 0
+ -4.3845 2.8512 0.0000 H 0 0 0
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+ -2.8841 3.9610 0.0000 H 0 0 0
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+ 12 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+ 19 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2564-83-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ 0.0034 -0.6508 -0.4562 N 0 0 0
+ -1.2355 -0.0085 -0.0779 C 0 0 0
+ 1.2341 0.0066 -0.0780 C 0 0 0
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+ -1.5731 -0.2227 1.3994 C 0 0 0
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+ -0.0279 2.1364 0.2900 C 0 0 0
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+ -2.2571 1.3203 0.0000 H 0 0 0
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+ -2.1253 0.6475 0.0000 H 0 0 0
+ -2.4433 -0.7749 0.0000 H 0 0 0
+ -1.0209 -1.0929 0.0000 H 0 0 0
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+ 11 29 1 0
+ 11 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+25081-31-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ -0.0573 -0.3936 0.1520 N 0 0 0
+ -1.0790 0.4263 0.8079 C 0 0 0
+ 0.8703 0.2175 -0.8031 C 0 0 0
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+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3420-97-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -1.0193 -0.4418 0.0026 C 0 0 0
+ -0.2284 -1.5913 0.0010 C 0 0 0
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+ 9 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+118517-20-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 95101 1 V2000
+ 1.5933 -0.2108 0.5509 C 0 0 1
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+68041-18-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 44 1 V2000
+ -2.4480 0.0831 -0.4130 C 0 0 0
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+ 26 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+61421-82-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ 0.8545 0.0017 -0.7730 C 0 0 0
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+ 23 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75605-59-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -2.3115 1.0417 -0.2479 C 0 0 0
+ -3.1274 0.0276 0.3112 C 0 0 0
+ -1.0334 0.7554 -0.6558 N 0 3 0
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+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108529-37-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.3095 0.0541 -0.0030 C 0 0 0
+ -1.6669 -0.4834 -0.0015 C 0 0 0
+ -0.1396 1.4422 -0.0005 C 0 0 0
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+ 17 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+117-10-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.2733 0.3243 0.0463 C 0 0 0
+ -1.2754 -1.0838 0.0231 C 0 0 0
+ 0.0001 1.0517 0.2113 C 0 0 0
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+ -2.4818 -2.8062 0.0000 H 0 0 0
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+ 13 22 1 0
+ 15 23 1 0
+ 16 24 1 0
+ 17 25 1 0
+ 18 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+23445-00-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 51 54 1 V2000
+ -0.8700 -0.9941 -0.7578 C 0 0 0
+ -2.0523 -1.5209 -0.2141 C 0 0 0
+ 0.2908 -1.7694 -0.8596 C 0 0 0
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+ 27 46 1 0
+ 28 47 1 0
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+ 29 49 1 0
+ 30 50 1 0
+ 31 51 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+25377-73-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 45 1 V2000
+ 4.1855 0.1540 0.6905 C 0 0 0
+ 4.4661 -1.3623 0.6530 C 0 0 0
+ 5.3594 0.7490 -0.0564 C 0 0 0
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+ 19 44 1 0
+ 19 45 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+98931-06-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 48 1 V2000
+ 0.9470 0.3711 0.3487 C 0 0 0
+ -0.0861 1.3135 0.3678 C 0 0 0
+ 2.3175 0.6544 0.3390 C 0 0 0
+ 0.7789 -1.0823 0.3259 C 0 0 0
+ -1.4770 0.7619 0.3931 C 0 0 2
+ 0.3119 2.6119 0.3663 C 0 0 0
+ 2.9404 -0.5570 0.3298 N 0 0 0
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+ -1.5349 -0.5902 -0.3225 C 0 0 1
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+ -2.9225 -1.0666 -0.3225 N 0 0 0
+ -3.8789 1.1752 -0.1461 C 0 0 2
+ 4.8991 -0.8065 -1.1134 C 0 0 0
+ -3.9667 -0.1791 -0.8558 C 0 0 0
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+ 21 44 1 0
+ 21 45 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13177-28-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ 0.9457 -0.6440 -0.0096 C 0 0 0
+ -0.2813 -0.2359 -0.0070 C 0 0 0
+ 1.8763 0.4835 0.0161 C 0 0 0
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+ -0.2582 1.2351 0.0214 C 0 0 0
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+ -1.3551 2.2209 0.0362 C 0 0 0
+ -0.9500 -2.5540 -0.0545 C 0 0 0
+ -2.6312 -0.9522 -0.0300 N 0 3 0
+ 1.2842 3.1065 0.0628 C 0 0 0
+ 3.6382 -1.1877 -0.0074 C 0 0 0
+ -1.0953 3.5086 0.0620 C 0 0 0
+ -3.4004 -1.5106 0.7317 O 0 0 0
+ -3.0427 -0.0942 -0.7903 O 0 5 0
+ 0.3004 3.9793 0.0751 C 0 0 0
+ 3.8562 0.9912 0.0000 H 0 0 0
+ 0.7374 -3.9864 0.0000 H 0 0 0
+ 3.2517 -3.2215 0.0000 H 0 0 0
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+ 0.5102 5.0130 0.0000 H 0 0 0
+ 1 2 2 0
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+ 11 23 1 0
+ 12 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+ 19 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+102408-25-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 0.5107 -0.0726 -0.0023 C 0 0 0
+ -0.8774 -0.3084 -0.0012 C 0 0 0
+ 0.9870 1.2396 -0.0011 C 0 0 0
+ 1.6223 -0.8909 0.0010 N 0 0 0
+ -1.7716 0.7904 0.0012 C 0 0 0
+ -1.3998 -1.6125 -0.0029 C 0 0 0
+ 0.0811 2.3171 0.0013 C 0 0 0
+ 2.3445 1.1723 -0.0022 N 0 0 0
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+ 1.6223 -2.3559 0.0066 C 0 0 0
+ -1.2573 2.1025 0.0029 C 0 0 0
+ -3.0899 0.5726 0.0015 N 0 0 0
+ -2.7586 -1.7651 -0.0021 C 0 0 0
+ 4.0303 -0.5195 -0.0002 N 0 0 0
+ -3.5820 -0.6432 -0.0005 C 0 0 0
+ -0.7726 -2.4362 0.0000 H 0 0 0
+ 0.4423 3.2874 0.0000 H 0 0 0
+ 0.5870 -2.3559 0.0000 H 0 0 0
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+ -1.9068 2.9087 0.0000 H 0 0 0
+ -3.1740 -2.7134 0.0000 H 0 0 0
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+ -4.6093 -0.7715 0.0000 H 0 0 0
+ 1 2 1 0
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+ 10 18 1 0
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+ 11 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5598-15-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ -2.0321 0.0918 0.3358 P 0 0 0
+ -1.1379 -1.2388 0.1875 O 0 0 0
+ -1.7687 1.0586 -0.9244 O 0 0 0
+ -3.5899 -0.3114 0.3866 O 0 0 0
+ -1.6640 0.7969 1.5839 O 0 0 0
+ 0.1583 -0.8382 0.1502 C 0 0 0
+ -1.9853 0.2742 -2.0991 C 0 0 0
+ -4.3142 0.8781 0.7070 C 0 0 0
+ 1.1674 -1.7850 0.0251 C 0 0 0
+ 0.4480 0.4500 0.2278 N 0 0 0
+ -1.7501 1.1382 -3.3397 C 0 0 0
+ -5.8099 0.5627 0.7712 C 0 0 0
+ 2.4867 -1.3638 -0.0122 C 0 0 0
+ 0.7802 -3.4739 -0.0823 Cl 0 0 0
+ 1.6948 0.8831 0.1949 C 0 0 0
+ 2.7502 -0.0039 0.0773 C 0 0 0
+ 2.0139 2.5862 0.3002 Cl 0 0 0
+ 4.3852 0.5780 0.0362 Cl 0 0 0
+ -2.9895 0.0107 0.0000 H 0 0 0
+ -1.2559 -0.4646 0.0000 H 0 0 0
+ -3.3722 1.3146 0.0000 H 0 0 0
+ -4.6416 1.8633 0.0000 H 0 0 0
+ -0.7483 0.8655 0.0000 H 0 0 0
+ -1.4774 2.1400 0.0000 H 0 0 0
+ -2.7519 1.4109 0.0000 H 0 0 0
+ -6.0241 1.5786 0.0000 H 0 0 0
+ -6.8258 0.3485 0.0000 H 0 0 0
+ -5.5957 -0.4532 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 11 23 1 0
+ 11 24 1 0
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+ 12 26 1 0
+ 12 27 1 0
+ 12 28 1 0
+ 13 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+57-57-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 9 1 V2000
+ 0.5080 -0.0387 0.0404 C 0 0 0
+ -0.5778 -1.0861 0.1899 C 0 0 0
+ -0.4864 0.8712 0.1745 O 0 0 0
+ 1.7056 -0.0229 -0.1190 O 0 0 0
+ -1.5545 -0.0054 -0.3041 C 0 0 0
+ -1.3391 -1.7893 0.0000 H 0 0 0
+ 0.1336 -1.8397 0.0000 H 0 0 0
+ -2.2246 0.7851 0.0000 H 0 0 0
+ -2.3343 -0.6880 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 3 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 5 8 1 0
+ 5 9 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+50-21-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.7478 0.2953 -0.3962 C 0 0 0
+ -0.6650 -0.1054 -0.0582 C 0 0 0
+ 1.1662 1.4773 0.4805 C 0 0 0
+ 1.6253 -0.8074 -0.1595 O 0 0 0
+ -1.6661 0.7769 -0.2041 O 0 0 0
+ -0.8968 -1.2209 0.3440 O 0 0 0
+ 0.0631 1.0252 0.0000 H 0 0 0
+ 2.1096 1.1433 0.0000 H 0 0 0
+ 1.5002 2.4207 0.0000 H 0 0 0
+ 0.2228 1.8113 0.0000 H 0 0 0
+ 2.2485 -1.5905 0.0000 H 0 0 0
+ -2.4169 1.4386 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 2 0
+ 1 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+76547-98-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 60 61 1 V2000
+ -1.5238 -2.2191 -1.0219 N 0 0 0
+ -2.4999 -2.4472 0.0537 C 0 0 1
+ -0.8638 -1.0669 -1.2523 C 0 0 0
+ -1.3820 -3.4615 -1.8028 C 0 0 0
+ -3.0099 -3.8966 -0.0902 C 0 0 0
+ -1.8224 -2.2834 1.3898 C 0 0 0
+ -1.2240 0.1754 -0.4790 C 0 0 1
+ 0.0201 -1.0298 -2.0819 O 0 0 0
+ -2.7087 -4.2276 -1.5736 C 0 0 0
+ -2.5240 -2.4464 2.5225 O 0 0 0
+ -0.6477 -2.0054 1.4415 O 0 0 0
+ -0.0274 1.0104 -0.3088 N 0 0 0
+ -2.2898 0.9618 -1.2450 C 0 0 0
+ 0.6091 0.5853 0.9450 C 0 0 1
+ -2.6555 2.2231 -0.4599 C 0 0 0
+ 2.1206 0.8018 0.8486 C 0 0 0
+ 0.0574 1.3969 2.0887 C 0 0 0
+ -3.7213 3.0094 -1.2259 C 0 0 0
+ 2.6807 -0.0220 -0.3126 C 0 0 0
+ -0.0141 0.8623 3.3179 O 0 0 0
+ -0.3206 2.5287 1.8993 O 0 0 0
+ -4.0870 4.2707 -0.4408 C 0 0 0
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+ 29 60 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+81-11-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 39 1 V2000
+ 3.0830 -0.0557 -0.0050 C 0 0 0
+ 1.7997 -0.6100 -0.0023 C 0 0 0
+ 3.2880 1.6943 -0.0088 S 0 0 0
+ 4.1872 -0.8795 0.0010 C 0 0 0
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+ 4.7757 1.9785 0.1420 O 0 0 0
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+ -1.6421 1.9992 0.0014 C 0 0 0
+ -3.2882 -1.6943 0.0066 S 0 0 0
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+ -2.7513 2.8163 0.0007 C 0 0 0
+ -4.7749 -1.9787 -0.1521 O 0 0 0
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+ -5.7997 -2.1747 0.0000 H 0 0 0
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+ 16 33 1 0
+ 18 34 1 0
+ 19 35 1 0
+ 20 36 1 0
+ 24 37 1 0
+ 24 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+102-77-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -0.4104 -0.6601 0.0644 C 0 0 0
+ -1.5416 -1.2766 -0.1964 N 0 0 0
+ -0.9547 1.0087 0.4005 S 0 0 0
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+ -4.1255 -2.2162 0.0000 H 0 0 0
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+ 11 22 1 0
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+ 15 27 1 0
+ 15 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1929-73-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 38 1 V2000
+ -2.2426 -0.2854 -0.0197 C 0 0 0
+ -3.5530 -0.6382 0.2743 C 0 0 0
+ -1.9410 1.0212 -0.3723 C 0 0 0
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+ -4.5534 0.3136 0.2148 C 0 0 0
+ -3.9342 -2.2730 0.7167 Cl 0 0 0
+ -2.9443 1.9697 -0.4305 C 0 0 0
+ -0.0390 -0.5572 -0.3086 C 0 0 0
+ -4.2494 1.6169 -0.1374 C 0 0 0
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+ 18 33 1 0
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+ 19 35 1 0
+ 20 36 1 0
+ 20 37 1 0
+ 20 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+87679-37-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 65 67 1 V2000
+ 2.5399 -0.5191 0.7488 N 0 0 0
+ 3.3084 -1.6937 0.3698 C 0 0 2
+ 3.3230 0.6677 0.3303 C 0 0 1
+ 1.3388 -0.5110 1.3603 C 0 0 0
+ 4.0831 -1.2449 -0.8992 C 0 0 1
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+ -5.4599 -3.2951 0.0000 H 0 0 0
+ -6.5896 -1.4867 0.0000 H 0 0 0
+ -7.5620 -3.0147 0.0000 H 0 0 0
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+ 3 7 1 0
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+ 30 64 1 0
+ 31 65 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+90-02-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.4637 0.0794 0.0021 C 0 0 0
+ 0.5062 -0.9364 0.0004 C 0 0 0
+ -0.0597 1.4200 0.0020 C 0 0 0
+ -1.8912 -0.2622 -0.0021 C 0 0 0
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+ -2.7255 0.6183 -0.0007 O 0 0 0
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+ 2 5 1 0
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+ 3 7 2 0
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+ 5 9 2 0
+ 7 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2642-98-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ 0.2431 0.7822 0.0020 C 0 0 0
+ -0.5103 -0.4072 0.0011 C 0 0 0
+ 1.7056 0.6989 0.0014 C 0 0 0
+ -0.4057 2.0298 -0.0022 C 0 0 0
+ -1.9725 -0.3072 0.0012 C 0 0 0
+ 0.1234 -1.6600 -0.0004 C 0 0 0
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+ -1.7549 2.1269 -0.0077 C 0 0 0
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+ -3.9690 1.0781 0.0024 C 0 0 0
+ -4.1392 -1.3121 -0.0008 C 0 0 0
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+ 4.4657 0.4733 0.0007 C 0 0 0
+ -4.7299 -0.0528 0.0012 C 0 0 0
+ 0.1707 2.9065 0.0000 H 0 0 0
+ -0.4624 -2.5305 0.0000 H 0 0 0
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+ -2.2035 3.0754 0.0000 H 0 0 0
+ -2.3461 -2.4019 0.0000 H 0 0 0
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+ -4.4277 2.0217 0.0000 H 0 0 0
+ -4.7451 -2.1687 0.0000 H 0 0 0
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+ -5.7760 0.0277 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 2 0
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+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+16110-09-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ -1.3756 -0.0260 0.0032 C 0 0 0
+ -0.7074 -1.2428 0.0021 C 0 0 0
+ -0.6417 1.1458 0.0026 C 0 0 0
+ -3.1109 0.0237 -0.0020 Cl 0 0 0
+ 0.6781 -1.2344 0.0005 C 0 0 0
+ 0.6770 1.1159 0.0011 N 0 0 0
+ 1.3451 -0.0218 0.0001 C 0 0 0
+ 3.0810 0.0025 -0.0013 Cl 0 0 0
+ -1.2336 -2.1382 0.0000 H 0 0 0
+ -1.1344 2.0600 0.0000 H 0 0 0
+ 1.2094 -2.1268 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
+ 5 7 1 0
+ 7 8 1 0
+ 6 7 2 0
+ 2 9 1 0
+ 3 10 1 0
+ 5 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+709-98-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -0.8715 0.8052 -0.4450 C 0 0 0
+ -0.2159 -0.4183 -0.4671 C 0 0 0
+ -0.1617 1.9660 -0.1661 C 0 0 0
+ -2.2446 0.8695 -0.7091 N 0 0 0
+ 1.1414 -0.4782 -0.2116 C 0 0 0
+ 1.1940 1.9012 0.0885 C 0 0 0
+ -3.1046 0.1199 0.0085 C 0 0 0
+ 1.8462 0.6810 0.0662 C 0 0 0
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+ -4.5661 0.0910 -0.3581 C 0 0 0
+ -2.7024 -0.5313 0.9493 O 0 0 0
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+ -5.3159 -0.8292 0.6072 C 0 0 0
+ -0.7592 -1.2821 0.0000 H 0 0 0
+ -0.6394 2.8678 0.0000 H 0 0 0
+ -2.5802 1.8332 0.0000 H 0 0 0
+ 1.7394 2.7637 0.0000 H 0 0 0
+ -4.3487 1.0880 0.0000 H 0 0 0
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+ 3 15 1 0
+ 4 16 1 0
+ 6 17 1 0
+ 10 18 1 0
+ 10 19 1 0
+ 13 20 1 0
+ 13 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1152-48-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ -1.0814 -0.8151 -0.0048 C 0 0 0
+ -2.1951 -1.6568 -0.0050 C 0 0 0
+ -1.2607 0.5697 -0.0021 C 0 0 0
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+ -4.9998 0.8296 0.0022 N 0 3 0
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+ -5.9696 0.0927 0.0017 O 0 5 0
+ 5.1548 -0.6732 0.0057 C 0 0 0
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+ 6 23 1 0
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+ 10 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 18 29 1 0
+ 19 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+86674-51-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 30 1 V2000
+ 0.0824 -0.2851 -0.0018 C 0 0 0
+ -1.3183 0.1688 -0.0012 C 0 0 0
+ 1.0613 0.5883 -0.0005 C 0 0 0
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+ -0.5674 -3.7600 0.0000 H 0 0 0
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+ 9 20 1 0
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+ 11 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 17 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+448-97-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.7303 -0.1295 0.1438 C 0 0 0
+ -0.7303 0.1294 0.1438 C 0 0 0
+ 1.6158 0.8667 -0.2664 C 0 0 0
+ 1.2196 -1.3664 0.5591 C 0 0 0
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+ -3.8335 -1.5874 -0.6623 F 0 0 0
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+ -4.8356 0.8603 0.1467 N 0 0 0
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+ -0.5877 2.1410 0.0000 H 0 0 0
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+ 8 21 1 0
+ 10 22 1 0
+ 15 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111-94-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.0000 -0.7679 0.0000 N 0 0 0
+ -1.1786 0.1090 0.0000 C 0 0 0
+ 1.1786 0.1090 0.0000 C 0 0 0
+ -2.4488 -0.7440 0.0000 C 0 0 0
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+ -4.5412 0.8128 0.0000 N 0 0 0
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+ 3 13 1 0
+ 3 14 1 0
+ 4 15 1 0
+ 4 16 1 0
+ 5 17 1 0
+ 5 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+66931-57-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 1.7417 -0.2733 -0.0146 C 0 0 0
+ 0.4649 0.3110 -0.0713 C 0 0 0
+ 2.8856 0.5612 0.0448 C 0 0 0
+ 1.9062 -1.6690 -0.0097 C 0 0 0
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+ -4.3430 0.2122 -0.3003 C 0 0 0
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+ -6.5895 -0.5711 0.0000 H 0 0 0
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+ 15 29 1 0
+ 15 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+70-34-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.9404 -0.1468 -0.0031 C 0 0 0
+ -0.3451 -0.6548 -0.0026 C 0 0 0
+ 1.1429 1.2226 -0.0010 C 0 0 0
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+ -3.7590 0.4150 0.0022 O 0 0 0
+ -2.9819 -1.5463 -0.0024 O 0 5 0
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+ 6 10 2 0
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+ 6 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+21340-68-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 39 1 V2000
+ -1.0381 -0.2937 -0.3185 C 0 0 0
+ -2.5027 -0.1201 -0.1580 C 0 0 0
+ -0.3427 0.4705 -1.2537 C 0 0 0
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+ 18 35 1 0
+ 21 36 1 0
+ 21 37 1 0
+ 21 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+142-84-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ 0.0000 -0.5130 0.0000 N 0 0 0
+ -1.1786 0.3639 0.0000 C 0 0 0
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+ -2.4488 -0.4890 0.0000 C 0 0 0
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+ 7 21 1 0
+ 7 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+481-42-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ 0.1396 0.9366 -0.0019 C 0 0 0
+ -0.6503 -0.2285 -0.0009 C 0 0 0
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+ -0.4702 2.1844 0.0023 C 0 0 0
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+ 14 21 1 0
+ 14 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+24370-25-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ -1.4541 0.8120 -0.0024 C 0 0 0
+ -1.1193 -0.5522 -0.0015 C 0 0 0
+ -0.2542 1.5026 -0.0018 N 0 0 0
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+ -3.7786 0.2398 0.0060 C 0 0 0
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+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64099-25-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.2753 -0.0409 -0.0020 C 0 0 0
+ -0.8700 0.7884 -0.0011 C 0 0 0
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+ 6 15 1 0
+ 7 16 1 0
+ 11 17 1 0
+ 14 18 1 0
+ 14 19 1 0
+ 14 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+140-03-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 63 62 1 V2000
+ 3.9626 -0.1100 -0.4170 C 0 0 0
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+ 25 63 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+393-75-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.5580 1.1979 0.0031 C 0 0 0
+ -1.2499 0.0001 0.0020 C 0 0 0
+ 0.8244 1.1973 0.0026 C 0 0 0
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+ -2.5156 2.4805 -0.0060 O 0 5 0
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+ 10 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+75-91-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.5102 0.0277 0.0000 C 0 0 0
+ -0.6386 -0.8222 0.0005 O 0 0 0
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+ 4 12 1 0
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+ 5 15 1 0
+ 6 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+103088-83-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ 1.3389 0.1294 -0.0032 C 0 0 0
+ -0.0202 -0.2456 -0.0026 C 0 0 0
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+ 19 29 1 0
+ 20 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+90147-31-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ -1.0574 0.0124 -0.0036 C 0 0 0
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+ 16 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99-34-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 0.6422 -1.2597 -0.0036 C 0 0 0
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+ 1.3920 -0.0821 -0.0026 C 0 0 0
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+ 9 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4584-57-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
+ -4.8305 -0.0242 0.0028 C 0 0 0
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+ -7.7196 -1.8651 0.0000 H 0 0 0
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+ 16 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3344-12-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 37 1 V2000
+ 0.5858 -0.7506 0.0589 C 0 0 0
+ 0.1444 0.7172 1.0291 S 0 0 0
+ 2.0595 -1.0907 0.2905 C 0 0 0
+ -0.2715 -1.9132 0.4884 C 0 0 0
+ -1.7768 1.1227 0.2297 P 0 0 0
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+ -2.6870 -0.0029 0.5377 O 0 0 0
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+ -1.4170 -3.9935 0.0204 C 0 0 0
+ -2.4325 2.2526 2.2931 C 0 0 0
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+ 19 37 1 0
+ 19 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6146-52-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -1.2146 0.6395 -0.0026 C 0 0 0
+ -1.6564 -0.6960 -0.0017 C 0 0 0
+ 0.1530 0.9209 -0.0020 C 0 0 0
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+ -3.4724 0.6273 0.0048 C 0 0 0
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+ -2.4630 2.4983 0.0000 H 0 0 0
+ -1.0301 -2.7091 0.0000 H 0 0 0
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+ 3 13 1 0
+ 4 14 1 0
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+ 8 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+95-78-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.7162 0.7434 0.0020 C 0 0 0
+ -1.0981 -0.5919 0.0007 C 0 0 0
+ 0.6325 1.0769 0.0017 C 0 0 0
+ -1.6858 1.7488 -0.0023 N 0 0 0
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+ -2.5599 -0.9584 0.0004 C 0 0 0
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+ -2.6967 1.4975 0.0000 H 0 0 0
+ -0.4225 -2.5853 0.0000 H 0 0 0
+ -2.8132 0.0520 0.0000 H 0 0 0
+ -3.5703 -1.2117 0.0000 H 0 0 0
+ -2.3066 -1.9688 0.0000 H 0 0 0
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+ 6 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+104671-59-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ 1.2656 -0.1082 -0.0610 C 0 0 0
+ 0.0300 0.3430 -0.3351 O 0 0 0
+ 2.3148 0.7370 -0.0958 N 0 0 0
+ 1.4363 -1.2777 0.2232 O 0 0 0
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+ -3.3121 -0.9088 0.0633 C 0 0 0
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+ 8 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146795-26-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ -1.3685 -0.3841 0.0611 C 0 0 0
+ -2.4011 0.6213 0.0362 C 0 0 0
+ 0.0562 -0.0210 0.1255 C 0 0 0
+ -1.7754 -1.7019 0.0276 C 0 0 0
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+ -3.5017 -1.5830 -0.0355 S 0 0 0
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+ 19 27 1 0
+ 19 28 1 0
+ 19 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+60883-97-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 46 1 V2000
+ -1.7252 -1.7516 -0.7719 C 0 0 0
+ -1.7257 -1.7549 0.7642 C 0 0 0
+ -0.4844 -1.8801 -0.0039 N 0 0 0
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+ 25 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+31698-14-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.4349 0.0224 -1.0805 C 0 0 2
+ -0.7391 -1.3468 -0.4056 C 0 0 1
+ 0.9736 0.2497 -0.7029 N 0 0 0
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+ -3.5225 2.3228 0.7076 O 0 0 0
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+ 16 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+982-57-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 43 1 V2000
+ -2.1116 -0.9573 0.2445 C 0 0 0
+ -2.5774 -2.3915 -0.0143 C 0 0 0
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+ 27 44 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+620-25-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.6726 -0.2355 -0.0024 C 0 0 0
+ -0.4887 -0.9974 -0.0016 C 0 0 0
+ 0.5899 1.1514 -0.0014 C 0 0 0
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+ -1.7215 -0.3744 0.0003 C 0 0 0
+ -0.6458 1.7677 0.0004 C 0 0 0
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+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+610-28-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.4557 0.5154 -0.0139 C 0 0 0
+ -0.8858 -0.8109 0.0579 C 0 0 0
+ 0.9114 0.7992 -0.0368 C 0 0 0
+ -1.4425 1.6133 -0.0715 C 0 0 0
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+ 1.8272 -0.2310 0.0115 C 0 0 0
+ -2.0803 1.8857 -1.2263 O 0 0 0
+ -1.6787 2.2703 0.9225 O 0 0 0
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+ -2.7620 -2.0762 -0.5390 O 0 0 0
+ -3.0946 -0.4213 0.7263 O 0 5 0
+ 3.2767 0.0678 -0.0132 N 0 3 0
+ 4.0866 -0.8409 0.0295 O 0 0 0
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+ 8 18 1 0
+ 10 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146-59-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 56 1 V2000
+ -5.5570 0.5346 1.0201 C 0 0 0
+ -4.8673 0.5562 -0.2093 C 0 0 0
+ -5.8539 1.7507 1.6880 C 0 0 0
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+ 28 55 1 0
+ 29 56 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+86607-81-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ 0.3977 1.1144 -0.0020 C 0 0 0
+ -0.4756 0.0181 -0.0006 C 0 0 0
+ 1.7575 0.5420 -0.0013 C 0 0 0
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+ 4 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+ 16 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+145439-00-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 40 1 V2000
+ -1.4800 -0.6730 0.3308 C 0 0 0
+ -0.5801 -1.2807 -0.5360 C 0 0 0
+ -1.3964 0.6323 0.8683 C 0 0 0
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+ -0.9021 0.8077 1.9666 O 0 0 0
+ -2.1651 -2.7054 -0.1535 C 0 0 0
+ -3.6596 -1.4316 1.4081 C 0 0 0
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+ 21 39 1 0
+ 21 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+591-27-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.0147 -0.9834 0.0000 C 0 0 0
+ -1.2344 -0.3210 0.0002 C 0 0 0
+ 1.1656 -0.2567 -0.0002 C 0 0 0
+ -1.2683 1.0683 0.0001 C 0 0 0
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+ -3.3396 -0.5524 0.0000 H 0 0 0
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+ 6 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+59485-08-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -1.0111 0.5539 0.1107 C 0 0 0
+ -2.3449 0.8096 0.1587 O 0 0 0
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+ -1.2229 -1.5351 0.0000 H 0 0 0
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+ 8 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+89-63-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.7838 0.0744 -0.0019 C 0 0 0
+ -0.8646 -1.3090 -0.0935 C 0 0 0
+ 0.4512 0.6907 0.0528 C 0 0 0
+ -2.0197 0.8880 0.0311 N 0 3 0
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+ 5 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+60259-80-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ 1.9918 -0.8526 0.0086 C 0 0 0
+ 2.6473 -0.6208 1.2036 C 0 0 0
+ 2.6486 -0.6496 -1.1905 C 0 0 0
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+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3585-32-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.0607 -0.2525 0.0000 N 0 0 0
+ -1.1683 0.4199 0.0000 N 0 0 0
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+ 5 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+83-26-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -0.5626 0.0003 0.6287 C 0 0 0
+ 0.3285 -1.2038 0.4366 C 0 0 0
+ 0.3291 1.2040 0.4372 C 0 0 0
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+ 17 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+56980-96-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 48 1 V2000
+ -0.8127 -0.3313 -0.2680 C 0 0 0
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+ 23 48 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+144-80-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ 0.5127 -0.4691 -0.0709 C 0 0 0
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+ 14 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+70458-92-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 46 1 V2000
+ 0.6139 -0.3586 0.0908 C 0 0 0
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+ 21 39 1 0
+ 22 40 1 0
+ 22 41 1 0
+ 24 42 1 0
+ 24 43 1 0
+ 24 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+68-89-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 39 1 V2000
+ -2.3792 -0.1097 -0.3888 N 0 0 0
+ -3.3185 0.9176 -0.2555 C 0 0 0
+ -1.3834 -0.3929 0.4752 C 0 0 0
+ -2.3084 -1.0324 -1.4407 N 0 0 0
+ -3.0526 2.1762 -0.7799 C 0 0 0
+ -4.5216 0.6803 0.3963 C 0 0 0
+ -0.6692 -1.5057 -0.0388 C 0 0 0
+ -1.1408 0.2000 1.5110 O 0 0 0
+ -1.2495 -1.8746 -1.2004 C 0 0 0
+ -3.2074 -1.0898 -2.5959 C 0 0 0
+ -3.9822 3.1885 -0.6466 C 0 0 0
+ -5.4472 1.6973 0.5262 C 0 0 0
+ 0.4499 -2.1212 0.5608 N 0 0 0
+ -0.8130 -3.0168 -2.0813 C 0 0 0
+ -5.1771 2.9504 0.0081 C 0 0 0
+ 1.8035 -1.7143 0.1757 C 0 0 0
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+ 2.1735 -0.0897 0.8928 S 0 0 0
+ 1.8886 -0.0544 2.2845 O 0 0 0
+ 3.3661 0.4621 0.3520 O 0 0 0
+ 1.0911 0.8038 0.3040 O 0 0 0
+ 11.9980 1.7326 -1.2460 Na 0 3 0
+ -2.1270 2.4297 0.0000 H 0 0 0
+ -4.8224 -0.2310 0.0000 H 0 0 0
+ -3.2685 -0.1321 0.0000 H 0 0 0
+ -4.1651 -1.1509 0.0000 H 0 0 0
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+ -3.6843 4.1007 0.0000 H 0 0 0
+ -6.3738 1.4478 0.0000 H 0 0 0
+ -1.7094 -3.3594 0.0000 H 0 0 0
+ -0.4704 -3.9132 0.0000 H 0 0 0
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+ 16 35 1 0
+ 17 36 1 0
+ 17 37 1 0
+ 17 38 1 0
+ 21 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+72869-86-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 43 1 V2000
+ -0.1624 0.6814 -1.0716 N 0 0 0
+ 0.1625 -0.6814 -1.0716 N 0 0 0
+ 0.6645 1.5713 -0.4880 C 0 0 0
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+ -2.6939 -2.1094 0.7237 C 0 0 0
+ 3.9041 1.3758 1.3052 C 0 0 0
+ -3.9041 -1.3758 1.3051 C 0 0 0
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+ -4.6094 -0.6858 0.2399 O 0 0 0
+ 5.7158 -0.0320 0.5188 C 0 0 0
+ -5.7158 0.0320 0.5188 C 0 0 0
+ 6.4297 -0.7303 -0.5592 C 0 0 0
+ 6.1229 -0.1018 1.6619 O 0 0 0
+ -6.4297 0.7304 -0.5592 C 0 0 0
+ -6.1229 0.1017 1.6619 O 0 0 0
+ 5.9249 -0.6439 -1.9766 C 0 0 0
+ 7.5219 -1.4391 -0.2839 C 0 0 0
+ -5.9249 0.6440 -1.9765 C 0 0 0
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+ -6.0786 -0.2541 0.0000 H 0 0 0
+ -5.0268 0.4903 0.0000 H 0 0 0
+ -5.7712 1.5421 0.0000 H 0 0 0
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+ -8.3336 1.0251 0.0000 H 0 0 0
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+ 23 41 1 0
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+ 24 43 1 0
+ 24 44 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1649-18-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 48 1 V2000
+ -4.2000 -0.3885 -0.6537 N 0 0 0
+ -5.4900 0.0345 -0.3553 C 0 0 0
+ -3.8836 -1.4721 0.2848 C 0 0 0
+ -3.3044 0.7293 -0.3317 C 0 0 0
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+ -1.8507 0.2942 -0.5200 C 0 0 0
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+ -0.1709 -1.2365 0.1031 C 0 0 0
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+ 21 45 1 0
+ 22 46 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+107-68-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ 0.4619 -0.8157 -0.0090 C 0 0 0
+ -1.1129 0.0844 0.0010 S 0 0 0
+ 1.6205 0.1834 0.0019 C 0 0 0
+ -1.3461 0.7179 1.2515 O 0 0 0
+ -1.3462 0.7451 -1.2353 O 0 0 0
+ -2.1494 -1.0300 -0.0111 O 0 0 0
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+ 2 1 1 0
+ 3 1 1 0
+ 4 2 2 0
+ 5 2 2 0
+ 6 2 1 0
+ 7 3 1 0
+ 8 7 1 0
+ 1 9 1 0
+ 1 10 1 0
+ 3 11 1 0
+ 3 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+579-66-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ 1.2024 0.1841 -0.2330 C 0 0 0
+ 0.0001 -0.5021 -0.3456 C 0 0 0
+ 1.1994 1.5468 -0.0068 C 0 0 0
+ 2.5086 -0.5580 -0.3513 C 0 0 0
+ -1.2018 0.1850 -0.2302 C 0 0 0
+ -0.0005 -1.8800 -0.5747 N 0 0 0
+ 0.0014 2.2275 0.1075 C 0 0 0
+ 3.0055 -0.9413 1.0441 C 0 0 0
+ -1.1976 1.5472 -0.0040 C 0 0 0
+ -2.5088 -0.5554 -0.3521 C 0 0 0
+ -3.0085 -0.9407 1.0417 C 0 0 0
+ 2.0920 2.0676 0.0000 H 0 0 0
+ 3.4449 -0.1207 0.0000 H 0 0 0
+ 2.5498 0.4746 0.0000 H 0 0 0
+ -0.8957 -2.3963 0.0000 H 0 0 0
+ 0.8942 -2.3971 0.0000 H 0 0 0
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+ -2.0898 2.0686 0.0000 H 0 0 0
+ -2.5491 0.4772 0.0000 H 0 0 0
+ -3.4449 -0.1176 0.0000 H 0 0 0
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+ 11 24 1 0
+ 11 25 1 0
+ 11 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+612-24-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.4325 0.8414 0.0027 C 0 0 0
+ 0.1368 -0.5231 0.0003 C 0 0 0
+ 1.7646 1.2606 0.0027 C 0 0 0
+ -0.6253 1.8066 -0.0009 C 0 0 0
+ 1.1608 -1.4476 -0.0020 C 0 0 0
+ -1.2721 -0.9767 0.0007 N 0 3 0
+ 2.7785 0.3255 0.0004 C 0 0 0
+ -1.4644 2.5723 -0.0037 N 0 0 0
+ 2.4782 -1.0253 -0.0019 C 0 0 0
+ -1.5285 -2.1674 -0.0014 O 0 0 0
+ -2.1750 -0.1593 0.0031 O 0 5 0
+ 1.9911 2.2732 0.0000 H 0 0 0
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+ 3.7686 0.6356 0.0000 H 0 0 0
+ 3.2446 -1.7247 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
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+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 4 8 3 0
+ 5 9 2 0
+ 6 10 2 0
+ 6 11 1 0
+ 7 9 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 7 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4539-51-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ 0.3298 -0.5343 -0.0011 C 0 0 0
+ -1.1441 -0.4856 -0.0006 C 0 0 0
+ 0.7720 0.7974 -0.0004 C 0 0 0
+ 1.2530 -1.5784 0.0029 C 0 0 0
+ -1.4976 0.8718 0.0004 C 0 0 0
+ -2.1352 -1.4643 -0.0014 C 0 0 0
+ -0.3366 1.6253 0.0005 N 0 0 0
+ 2.1368 1.0635 -0.0003 C 0 0 0
+ 2.6015 -1.3018 0.0011 C 0 0 0
+ -2.8433 1.2256 0.0010 C 0 0 0
+ -3.4629 -1.0942 -0.0011 C 0 0 0
+ 3.0456 0.0187 -0.0009 C 0 0 0
+ -3.8140 0.2470 0.0007 C 0 0 0
+ 4.4156 0.2903 -0.0007 N 0 0 0
+ 0.9226 -2.5679 0.0000 H 0 0 0
+ -1.8734 -2.4742 0.0000 H 0 0 0
+ -0.3023 2.6680 0.0000 H 0 0 0
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+ -3.1177 2.2321 0.0000 H 0 0 0
+ -4.2064 -1.8260 0.0000 H 0 0 0
+ -4.8214 0.5179 0.0000 H 0 0 0
+ 5.1029 -0.4945 0.0000 H 0 0 0
+ 4.7516 1.2779 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
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+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4403-61-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ -0.0999 0.1863 0.0016 C 0 0 0
+ -0.9855 -0.8067 -0.0010 C 0 0 0
+ 1.3022 -0.1048 0.0004 C 0 0 0
+ -0.5724 1.6173 -0.0007 C 0 0 0
+ -2.4610 -0.5004 0.0002 C 0 0 0
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+ -0.6488 -1.8265 0.0000 H 0 0 0
+ 0.4474 1.9540 0.0000 H 0 0 0
+ -0.9091 2.6371 0.0000 H 0 0 0
+ -1.5922 1.2806 0.0000 H 0 0 0
+ -2.2427 0.5512 0.0000 H 0 0 0
+ -3.5126 -0.2821 0.0000 H 0 0 0
+ -2.6793 -1.5520 0.0000 H 0 0 0
+ 1 2 2 0
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+ 1 4 1 0
+ 2 5 1 0
+ 3 6 3 0
+ 2 7 1 0
+ 4 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+110021-94-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 48 1 V2000
+ 1.7645 0.9274 -0.7272 C 0 0 0
+ 2.3731 -0.2787 -0.2992 C 0 0 0
+ 2.3398 2.1425 -0.2908 C 0 0 0
+ 0.6604 0.9161 -1.5401 N 0 0 0
+ 3.5568 -0.2073 0.5657 C 0 0 0
+ 1.8671 -1.5148 -0.6858 C 0 0 0
+ 3.4850 2.1210 0.5448 C 0 0 0
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+ -0.6195 0.8941 -0.9799 C 0 0 0
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+ 4.0397 3.3446 0.9667 C 0 0 0
+ 2.3509 4.5360 -0.2493 C 0 0 0
+ -1.7389 0.8827 -1.8040 C 0 0 0
+ -0.7735 0.8780 0.4011 C 0 0 0
+ 3.6836 -2.6047 0.6259 C 0 0 0
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+ 3.4754 4.5196 0.5713 C 0 0 0
+ -3.0027 0.8610 -1.2506 C 0 0 0
+ -2.0379 0.8563 0.9542 C 0 0 0
+ 2.5411 -4.8169 -0.2400 N 0 3 0
+ -3.1565 0.8507 0.1305 C 0 0 0
+ 3.0481 -5.7545 0.1170 N 0 5 0
+ -4.4372 0.8287 0.6911 N 0 0 0
+ -5.4595 -0.4343 0.3713 S 0 0 0
+ -4.6682 -1.8306 1.2166 C 0 0 0
+ -6.6598 -0.0405 1.0219 O 0 0 0
+ -5.3726 -0.5600 -1.0415 O 0 0 0
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+ -0.7156 -0.0758 0.0000 H 0 0 0
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+ -3.0428 1.8158 0.0000 H 0 0 0
+ -2.0273 -0.0992 0.0000 H 0 0 0
+ -4.8561 1.6876 0.0000 H 0 0 0
+ -5.4996 -2.3018 0.0000 H 0 0 0
+ -4.1970 -2.6620 0.0000 H 0 0 0
+ -3.8368 -1.3594 0.0000 H 0 0 0
+ 1 2 1 0
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+ 5 10 1 0
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+ 17 38 1 0
+ 19 39 1 0
+ 20 40 1 0
+ 21 41 1 0
+ 25 42 1 0
+ 27 43 1 0
+ 27 44 1 0
+ 27 45 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+85-22-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.0004 -1.7564 0.0936 C 0 0 0
+ -1.1980 -1.0653 0.0709 C 0 0 0
+ 1.1978 -1.0656 0.0701 C 0 0 0
+ -0.0008 -3.2623 0.1502 C 0 0 0
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+ -2.8356 -2.0103 0.1030 Br 0 0 0
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+ -0.0048 -3.8261 -1.2721 C 0 0 0
+ 0.0002 1.0095 0.0008 C 0 0 0
+ -2.8358 1.2631 -0.0081 Br 0 0 0
+ 2.8366 1.2617 -0.0065 Br 0 0 0
+ 0.0006 2.8994 -0.0636 Br 0 0 0
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+ 7 12 1 0
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+ 7 10 1 0
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+ 4 15 1 0
+ 9 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+599-79-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 44 1 V2000
+ -2.7934 1.2323 0.3225 C 0 0 0
+ -4.5228 1.1936 0.6573 S 0 0 0
+ -2.2788 2.1909 -0.5330 C 0 0 0
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+ 27 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+116-85-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.9310 0.7465 0.0468 C 0 0 0
+ -0.9597 -0.6649 0.0469 C 0 0 0
+ 0.3545 1.4504 0.1907 C 0 0 0
+ -2.1229 1.4624 -0.0957 C 0 0 0
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+ 13 22 1 0
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+ 18 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106-88-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.1859 -0.0636 -0.5307 C 0 0 0
+ -1.4839 -0.6779 -0.0027 C 0 0 0
+ -1.1675 0.7053 0.1674 O 0 0 0
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+ -2.5481 -0.6752 0.0000 H 0 0 0
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+ 1 6 1 0
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+ 2 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5857-92-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ 1.8019 0.6002 -0.0068 C 0 0 0
+ 0.4295 0.8186 -0.1217 N 0 0 0
+ 2.4153 -0.3874 -0.7674 C 0 0 0
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+ 3.9192 1.1584 0.9793 C 0 0 0
+ -1.7266 0.0813 0.0665 C 0 0 0
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+ 19 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99520-59-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 40 1 V2000
+ 0.0422 -0.3491 -0.0012 C 0 0 0
+ -1.2921 -0.7131 -0.0011 C 0 0 0
+ 0.4983 1.0301 -0.0007 C 0 0 0
+ 1.0946 -1.2567 0.0040 C 0 0 0
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+ 22 34 1 0
+ 23 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4559-64-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.2728 0.6619 -0.0048 C 0 0 0
+ -1.4507 -0.7968 -0.0015 C 0 0 0
+ -0.0519 1.1861 -0.0052 N 0 0 0
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+ -5.1155 -1.0071 -0.0021 N 0 0 0
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+ -2.3125 2.5278 0.0000 H 0 0 0
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+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+141-38-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 79 79 1 V2000
+ -4.4892 -0.2001 0.7539 C 0 0 0
+ -5.7577 -0.7189 0.0738 C 0 0 0
+ -5.2094 -1.3341 1.2413 O 0 0 0
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+ 29 78 1 0
+ 29 79 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+505-60-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 0.0000 -0.9740 0.0000 S 0 0 0
+ -1.3896 0.1920 0.0000 C 0 0 0
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+ -2.7075 -0.5853 0.0000 C 0 0 0
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+ 5 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3025-77-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ 2.8745 -0.4033 -0.1616 C 0 0 0
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+ 18 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146177-60-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ 0.5072 -0.7146 -0.0015 C 0 0 0
+ -0.9332 -0.4709 -0.0006 C 0 0 0
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+ 18 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+68-04-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 20 1 V2000
+ -5.5736 0.2857 0.2135 C 0 0 0
+ -6.4732 1.2579 0.9793 C 0 0 0
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+ 13 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+60504-57-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 76 80 1 V2000
+ -0.4957 1.6694 -0.3017 C 0 0 0
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+ 41 76 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+119-61-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.0375 -1.0844 -0.0527 C 0 0 0
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+ 14 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7390-93-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 47 1 V2000
+ 0.7503 0.7476 0.1897 C 0 0 0
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+ 25 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109-64-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.0000 0.0971 0.0000 C 0 0 0
+ -1.2492 0.9804 0.0000 C 0 0 0
+ 1.2492 0.9804 0.0000 C 0 0 0
+ -2.8545 -0.1547 0.0000 Br 0 0 0
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+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+14882-94-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 50 52 1 V2000
+ -1.0634 0.9607 0.0075 C 0 0 0
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+ -6.1113 1.2353 0.0000 H 0 0 0
+ -7.4950 -1.4696 0.0000 H 0 0 0
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+ 24 43 1 0
+ 24 44 1 0
+ 24 45 1 0
+ 25 46 1 0
+ 25 47 1 0
+ 25 48 1 0
+ 26 49 1 0
+ 26 50 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+79660-72-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 46 1 V2000
+ 0.7020 0.0285 0.1291 C 0 0 0
+ 1.3622 -1.1987 -0.0630 C 0 0 0
+ 1.4273 1.1876 0.3150 N 0 0 0
+ -0.6893 0.0573 0.1349 C 0 0 0
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+ -1.3421 1.2258 0.3183 F 0 0 0
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+ 3.4581 -2.2499 -0.2226 O 0 0 0
+ -0.7372 -2.3287 -0.2470 C 0 0 0
+ 0.4779 3.1212 -0.8430 C 0 0 0
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+ -1.4468 -3.4639 -0.4282 F 0 0 0
+ -0.2146 4.3223 -0.6557 F 0 0 0
+ -3.2041 -0.1393 -1.0858 C 0 0 0
+ -3.2011 -0.5037 1.2443 C 0 0 0
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+ 5.5479 1.2043 0.3297 O 0 0 0
+ -4.7226 0.0388 -1.0560 C 0 0 0
+ -4.7195 -0.3257 1.2741 C 0 0 0
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+ -6.5946 0.6538 0.2362 C 0 0 0
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+ -4.6607 -1.3526 0.0000 H 0 0 0
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+ -7.6229 0.6759 0.0000 H 0 0 0
+ -6.6167 -0.3745 0.0000 H 0 0 0
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+ 23 38 1 0
+ 23 39 1 0
+ 24 40 1 0
+ 24 41 1 0
+ 26 42 1 0
+ 26 43 1 0
+ 26 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88598-57-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 42 1 V2000
+ 0.5450 -0.0156 -0.0001 C 0 0 0
+ -0.7500 0.5316 0.0114 C 0 0 0
+ 1.6673 0.8375 0.0074 C 0 0 0
+ 0.7139 -1.4180 -0.0250 C 0 0 0
+ -1.8726 -0.3264 0.0030 C 0 0 0
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+ 1.4741 2.2412 0.0272 C 0 0 0
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+ -0.4291 -2.2546 -0.0381 C 0 0 0
+ -3.1504 0.2379 0.0143 C 0 0 0
+ -1.6750 -1.7287 -0.0169 C 0 0 0
+ 0.2288 2.7691 0.0383 C 0 0 0
+ -2.2104 2.4592 0.0413 C 0 0 0
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+ 4.1241 1.2328 -0.0094 C 0 0 0
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+ -4.3449 -0.6369 0.0061 N 0 3 0
+ 4.4718 -1.7418 -0.0242 C 0 0 0
+ 5.4067 0.5157 0.4056 C 0 0 0
+ -5.2659 -0.4028 -0.7558 O 0 0 0
+ -4.4066 -1.5905 0.7613 O 0 5 0
+ 5.5491 -0.7481 -0.4511 C 0 0 0
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+ 19 33 1 0
+ 19 34 1 0
+ 20 35 1 0
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+ 23 37 1 0
+ 23 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+142438-57-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.3296 0.1607 -0.2974 C 0 0 0
+ 0.6600 -0.9959 -0.0684 C 0 0 0
+ 0.1639 -0.6519 -1.3638 O 0 0 0
+ 0.4787 1.4223 -0.1282 C 0 0 0
+ -1.7754 0.1379 0.1271 C 0 0 0
+ 1.9924 -0.2889 0.2298 C 0 0 0
+ 0.3237 -2.3101 0.6393 C 0 0 0
+ 1.7475 1.1369 0.1616 O 0 0 0
+ 0.0357 2.5409 -0.2400 O 0 0 0
+ -2.6025 -0.8015 -0.3578 O 0 0 0
+ -2.1901 0.9652 0.9039 O 0 0 0
+ 2.4800 -0.6668 1.6299 C 0 0 0
+ 2.9699 -0.6642 -0.7427 O 0 0 0
+ -3.9955 -0.8236 0.0512 C 0 0 0
+ -0.6212 -2.0683 0.0000 H 0 0 0
+ 0.0819 -3.2550 0.0000 H 0 0 0
+ 1.2686 -2.5519 0.0000 H 0 0 0
+ 1.8825 -1.4377 0.0000 H 0 0 0
+ 3.2509 -1.2643 0.0000 H 0 0 0
+ 3.0775 0.1041 0.0000 H 0 0 0
+ 3.8805 -1.0138 0.0000 H 0 0 0
+ -4.0110 0.1517 0.0000 H 0 0 0
+ -4.9708 -0.8391 0.0000 H 0 0 0
+ -3.9800 -1.7989 0.0000 H 0 0 0
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+ 7 17 1 0
+ 12 18 1 0
+ 12 19 1 0
+ 12 20 1 0
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+ 14 22 1 0
+ 14 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105467-67-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ -0.8494 0.1390 -0.0036 C 0 0 0
+ -2.1391 -0.5601 -0.0031 C 0 0 0
+ -0.8368 1.5571 0.0002 C 0 0 0
+ 0.3536 -0.5617 -0.0019 C 0 0 0
+ -3.3252 0.2066 0.0011 C 0 0 0
+ -2.2119 -1.9534 -0.0063 C 0 0 0
+ 0.3159 2.2183 0.0003 N 0 0 0
+ -2.0659 2.2627 0.0044 C 0 0 0
+ 1.5387 0.1720 -0.0020 C 0 0 0
+ -3.2493 1.6186 0.0053 C 0 0 0
+ -4.5679 -0.4508 0.0016 C 0 0 0
+ -3.4400 -2.5757 -0.0053 C 0 0 0
+ 1.4877 1.5885 -0.0035 C 0 0 0
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+ -4.6111 -1.8304 -0.0021 C 0 0 0
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+ -3.4911 -3.6209 0.0000 H 0 0 0
+ -5.5362 -2.3195 0.0000 H 0 0 0
+ -6.6080 0.8215 0.0000 H 0 0 0
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+ 20 33 1 0
+ 21 34 1 0
+ 22 35 1 0
+ 23 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+57-27-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 44 1 V2000
+ 0.4986 0.7556 -0.7284 C 0 0 2
+ -0.1998 -0.4052 -0.0647 C 0 0 0
+ 1.5459 1.2744 0.2293 C 0 0 2
+ -0.6911 1.6558 -1.0332 C 0 0 1
+ 1.2077 0.2294 -1.9800 C 0 0 0
+ -1.5055 -0.4150 -0.5400 C 0 0 0
+ 0.3193 -1.2475 0.8882 C 0 0 0
+ 2.4276 0.1075 0.6472 C 0 0 1
+ 0.9698 2.0526 1.3532 C 0 0 0
+ -1.7014 0.6353 -1.3702 O 0 0 0
+ -1.2468 2.2766 0.2536 C 0 0 2
+ 2.1461 -0.8946 -1.5131 C 0 0 0
+ -2.3541 -1.4265 -0.0806 C 0 0 0
+ 1.7118 -1.0145 1.3779 C 0 0 0
+ -0.5299 -2.2459 1.3314 C 0 0 0
+ 3.1227 -0.4048 -0.5416 N 0 0 0
+ -0.2442 2.5043 1.3247 C 0 0 0
+ -2.3054 1.4599 0.7579 O 0 0 0
+ -1.8250 -2.3245 0.8449 C 0 0 0
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+ -0.0950 -3.1164 0.0000 H 0 0 0
+ -0.1796 3.4753 0.0000 H 0 0 0
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+ 21 39 1 0
+ 21 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+88-17-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -1.3143 -0.1833 -0.0004 C 0 0 0
+ -1.8159 -1.4892 -0.0019 F 0 0 0
+ -1.7635 0.4902 -1.1414 F 0 0 0
+ -1.7619 0.4869 1.1431 F 0 0 0
+ 0.1922 -0.2238 -0.0015 C 0 0 0
+ 0.9195 0.9594 -0.0003 C 0 0 0
+ 0.8512 -1.4377 0.0021 C 0 0 0
+ 0.2564 2.1887 0.0019 N 0 0 0
+ 2.3082 0.9175 -0.0008 C 0 0 0
+ 2.2333 -1.4758 0.0016 C 0 0 0
+ 2.9607 -0.2994 -0.0025 C 0 0 0
+ 0.3086 -2.3218 0.0000 H 0 0 0
+ 0.8008 3.0717 0.0000 H 0 0 0
+ -0.7805 2.2187 0.0000 H 0 0 0
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+ 2.7258 -2.3888 0.0000 H 0 0 0
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+ 2 1 1 0
+ 3 1 1 0
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+ 10 7 2 0
+ 11 9 2 0
+ 10 11 1 0
+ 7 12 1 0
+ 8 13 1 0
+ 8 14 1 0
+ 9 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+148-65-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 38 1 V2000
+ -1.1976 0.1614 0.4582 N 0 0 0
+ -1.3862 -1.1793 0.1431 C 0 0 0
+ -0.2455 0.5409 1.5050 C 0 0 0
+ -1.9463 1.1952 -0.2608 C 0 0 0
+ -0.6433 -1.7578 -0.8807 C 0 0 0
+ -2.2677 -1.8956 0.8239 N 0 0 0
+ 1.1152 0.7536 0.8933 C 0 0 0
+ -3.3563 1.3029 0.3234 C 0 0 0
+ -0.8412 -3.0931 -1.1837 C 0 0 0
+ -2.4771 -3.1707 0.5568 C 0 0 0
+ 1.6557 1.8891 0.3887 C 0 0 0
+ 2.4358 -0.4234 0.6529 S 0 0 0
+ -4.1071 2.3395 -0.3975 N 0 0 0
+ -1.7788 -3.8072 -0.4499 C 0 0 0
+ 2.9377 1.8498 -0.1279 C 0 0 0
+ 3.6169 0.6757 -0.1115 C 0 0 0
+ -4.2859 1.8524 -1.7718 C 0 0 0
+ -5.4440 2.3914 0.2092 C 0 0 0
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+ 0.0341 1.4651 0.0000 H 0 0 0
+ -0.9568 1.1938 0.0000 H 0 0 0
+ -1.0542 1.5645 0.0000 H 0 0 0
+ -2.0983 2.1487 0.0000 H 0 0 0
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+ -1.8214 -4.7718 0.0000 H 0 0 0
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+ -5.1923 2.1851 0.0000 H 0 0 0
+ -4.6186 0.9460 0.0000 H 0 0 0
+ -3.3795 1.5197 0.0000 H 0 0 0
+ -5.4065 3.3562 0.0000 H 0 0 0
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+ -5.4815 1.4266 0.0000 H 0 0 0
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+ 18 35 1 0
+ 18 36 1 0
+ 18 37 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99601-31-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.2959 -0.4403 -0.0700 C 0 0 0
+ -1.1325 -0.1385 -0.0169 C 0 0 0
+ 1.2024 0.6181 -0.1730 C 0 0 0
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+ -1.5445 1.2164 -0.0718 C 0 0 0
+ -2.0443 -1.1046 0.0817 N 0 0 0
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+ 0.7462 1.9375 -0.2242 C 0 0 0
+ 2.2914 -1.3075 -0.1219 C 0 0 0
+ -2.8485 1.5080 -0.0242 N 0 0 0
+ -0.5771 2.2340 -0.1751 C 0 0 0
+ -3.3219 -0.7933 0.1274 C 0 0 0
+ 3.7385 0.7534 -0.3044 C 0 0 0
+ 3.3098 -2.2382 -0.1240 N 0 0 0
+ -3.7306 0.5382 0.0727 C 0 0 0
+ -4.3530 -1.8867 0.2384 C 0 0 0
+ 4.1801 1.2104 1.0873 C 0 0 0
+ 1.4356 2.7091 0.0000 H 0 0 0
+ -0.8781 3.2240 0.0000 H 0 0 0
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+ -5.0629 -2.6395 0.0000 H 0 0 0
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+ 4.8991 1.9545 0.0000 H 0 0 0
+ 3.4360 1.9294 0.0000 H 0 0 0
+ 1 2 1 0
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+ 2 5 2 0
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+ 14 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+ 16 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+14098-44-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 40 1 V2000
+ 2.2386 0.6301 -0.3786 C 0 0 0
+ 2.1300 -0.5805 0.2999 C 0 0 0
+ 3.4895 1.1693 -0.6307 C 0 0 0
+ 1.1192 1.2849 -0.7879 O 0 0 0
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+ 0.9043 -1.1147 0.5486 O 0 0 0
+ 4.6267 0.5055 -0.2081 C 0 0 0
+ 0.5591 1.9093 0.3689 C 0 0 0
+ 4.5187 -0.6961 0.4662 C 0 0 0
+ 0.7647 -2.2476 -0.3110 C 0 0 0
+ -0.6169 2.7948 -0.0480 C 0 0 0
+ -0.6740 -2.3229 -0.8262 C 0 0 0
+ -1.7848 2.4100 0.6802 O 0 0 0
+ -1.5801 -2.1327 0.2623 O 0 0 0
+ -2.7605 2.0121 -0.2850 C 0 0 0
+ -2.8997 -2.2628 -0.2703 C 0 0 0
+ -3.7759 1.0751 0.3720 C 0 0 0
+ -3.8189 -1.2318 0.3877 C 0 0 0
+ -3.9540 -0.0830 -0.4460 O 0 0 0
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+ -3.6549 2.4129 0.0000 H 0 0 0
+ -3.7511 -2.7482 0.0000 H 0 0 0
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+ 18 38 1 0
+ 18 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2876-22-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -1.0190 0.4028 -0.0030 C 0 0 0
+ -0.8428 -1.0543 -0.0014 C 0 0 0
+ 0.0379 1.2042 -0.0029 N 0 0 0
+ -2.3373 0.9282 0.0012 C 0 0 0
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+ 1.4370 -0.7771 0.0004 C 0 0 0
+ -3.2246 -1.3101 -0.0024 C 0 0 0
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+ 2.7481 -1.2996 0.0016 C 0 0 0
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+ 3.8077 -0.4513 0.0013 C 0 0 0
+ -1.8890 -2.9148 0.0000 H 0 0 0
+ -4.3682 0.4617 0.0000 H 0 0 0
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+ -3.5163 2.6856 0.0000 H 0 0 0
+ -4.0656 -1.9282 0.0000 H 0 0 0
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+ 8 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+612-60-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.2418 0.5991 -0.0028 C 0 0 0
+ -0.4537 -0.8021 -0.0009 C 0 0 0
+ 1.0753 1.0912 -0.0024 C 0 0 0
+ -1.2887 1.4300 0.0006 N 0 0 0
+ 0.6498 -1.6707 0.0018 C 0 0 0
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+ -2.5188 0.9764 0.0058 C 0 0 0
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+ 0.5041 -2.7054 0.0000 H 0 0 0
+ -1.9635 -2.3201 0.0000 H 0 0 0
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+ 11 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1072-43-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ -0.7077 -0.1410 0.5888 C 0 0 0
+ 0.0135 -1.2296 -0.2085 C 0 0 0
+ 0.9300 0.3263 -0.0359 S 0 0 0
+ -1.7884 0.4995 -0.2846 C 0 0 0
+ -1.4853 -0.9586 0.0000 H 0 0 0
+ -0.8226 -1.9873 0.0000 H 0 0 0
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+ -1.2131 1.4702 0.0000 H 0 0 0
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+ -2.3637 -0.4712 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 3 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 4 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4560-58-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 66 69 1 V2000
+ 0.1907 -2.8923 -0.0550 C 0 0 0
+ -0.8320 -1.7653 0.1029 C 0 0 0
+ -0.6136 -0.6863 -0.9942 C 0 0 0
+ -2.2315 -2.2817 -0.2025 C 0 0 0
+ -0.6141 -1.0503 1.4024 C 0 0 0
+ 0.8509 -0.2987 -0.9598 C 0 0 0
+ -1.1072 -1.4168 -2.2436 C 0 0 0
+ -3.2646 -1.4083 0.5121 C 0 0 0
+ -2.3951 -2.1255 -1.7366 C 0 0 0
+ -1.4672 -0.9762 2.2538 O 0 0 0
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+ 28 66 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+71839-05-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 44 1 V2000
+ -1.7412 -0.0833 -0.0892 C 0 0 0
+ -2.8495 0.7783 -0.0078 C 0 0 0
+ -0.4098 0.4685 -0.3443 C 0 0 0
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+ 22 39 1 0
+ 24 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+824-69-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -3.0741 -0.5437 -0.0014 Cl 0 0 0
+ -1.3645 -0.2426 -0.0019 C 0 0 0
+ -0.8896 1.0613 0.0010 C 0 0 0
+ -0.4759 -1.3020 0.0006 C 0 0 0
+ -1.7636 2.1033 0.0033 O 0 0 0
+ 0.4762 1.3018 0.0011 C 0 0 0
+ 0.8894 -1.0616 0.0007 C 0 0 0
+ 1.3645 0.2428 -0.0017 C 0 0 0
+ 1.7634 -2.1036 0.0036 O 0 0 0
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+ -0.8318 -2.2791 0.0000 H 0 0 0
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+ 8 6 2 0
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+ 10 8 1 0
+ 7 8 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 9 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97461-41-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 34 1 V2000
+ 5.5435 0.3954 -0.0010 C 0 0 0
+ 4.4183 -0.6414 0.0009 C 0 0 0
+ 5.4298 1.2736 1.2467 C 0 0 0
+ 6.8960 -0.3198 0.0003 C 0 0 0
+ 5.4298 1.2691 -1.2518 C 0 0 0
+ 3.1233 0.0434 -0.0004 N 0 0 0
+ 1.9819 -0.6734 0.0009 C 0 0 0
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+ -0.4179 -0.7330 0.0010 C 0 0 0
+ -1.6698 -0.0711 -0.0002 C 0 0 0
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+ -1.8673 1.2942 0.0034 C 0 0 0
+ -3.8377 0.2768 -0.0008 C 0 0 0
+ -3.2558 1.4966 0.0005 C 0 0 0
+ -5.2957 0.0201 -0.0011 N 0 3 0
+ -6.0783 0.9534 -0.0027 O 0 0 0
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+ -0.3801 -1.7477 0.0000 H 0 0 0
+ -1.1489 2.0118 0.0000 H 0 0 0
+ -3.7341 2.3923 0.0000 H 0 0 0
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+ 6 30 1 0
+ 8 31 1 0
+ 10 32 1 0
+ 13 33 1 0
+ 15 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112653-29-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 39 1 V2000
+ -0.2591 0.4020 -0.0683 C 0 0 2
+ 0.6022 -0.6457 0.6399 C 0 0 0
+ 0.4676 1.7484 -0.0619 C 0 0 2
+ -1.5431 0.5354 0.6328 N 0 0 0
+ 1.9396 -0.7845 -0.0903 C 0 0 1
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+ 0.7018 2.1570 1.2872 O 0 0 0
+ -2.4625 -0.4309 0.0172 C 0 0 0
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+ 1.7055 -1.1932 -1.4395 O 0 0 0
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+ -4.2209 0.2196 1.5421 O 0 0 0
+ -4.0915 -0.7049 -1.7467 O 0 0 0
+ -0.7346 -0.4827 0.0000 H 0 0 0
+ -0.3132 -1.0591 0.0000 H 0 0 0
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+ -0.4101 2.2367 0.0000 H 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+765-87-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.5657 0.7502 0.0174 C 0 0 0
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+ 8 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6473-13-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+106113 1 V2000
+ -8.0883 -0.2491 0.2523 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3989-90-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ -0.7399 0.6064 0.0022 C 0 0 0
+ -1.5384 -0.5527 0.0011 C 0 0 0
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+ 18 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111070-57-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 47 1 V2000
+ -1.4027 0.7306 0.2096 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121-61-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -1.0302 0.1050 0.0585 C 0 0 0
+ -0.2342 -0.9235 0.5291 C 0 0 0
+ -0.4663 1.3226 -0.2745 C 0 0 0
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+ 13 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+111-64-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 24 1 V2000
+ -0.0010 -0.3376 0.0000 C 0 0 0
+ -1.2727 0.5132 0.0000 C 0 0 0
+ 1.2250 0.5777 0.0000 C 0 0 0
+ -2.4986 -0.4022 0.0000 C 0 0 0
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+ 10 24 1 0
+ 10 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+101-67-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 72 73 1 V2000
+ -0.0919 -2.4364 -0.9452 N 0 0 0
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+ 29 72 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+62783-49-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -0.4290 0.6942 -0.4772 C 0 0 0
+ -0.8471 -0.6229 -0.4520 C 0 0 0
+ 0.9431 1.0395 -0.9962 C 0 0 0
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+ 11 23 1 0
+ 11 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1222-98-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 3.7239 0.0813 -0.0007 C 0 0 0
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+ 15 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6629-29-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.5472 0.2339 -0.0063 C 0 0 0
+ 0.0449 -1.0129 0.0478 C 0 0 0
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+ 12 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105427-01-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 2.5160 0.1384 -0.2198 C 0 0 0
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+ 12 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+80556-89-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.2611 -0.0600 0.1230 N 0 0 0
+ -0.9063 0.5487 0.7657 C 0 0 0
+ 0.9582 0.6496 -0.9525 C 0 0 0
+ 0.6782 -1.2185 0.5076 N 0 0 0
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+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7085-85-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.1094 -0.7118 -0.0013 C 0 0 0
+ -1.3315 -0.3910 -0.0009 C 0 0 0
+ 1.0204 0.2808 -0.0006 O 0 0 0
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+ 9 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+86-57-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.3727 -0.1528 -0.0123 C 0 0 0
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+ 0.2671 -2.1847 0.0000 H 0 0 0
+ -2.1449 2.7309 0.0000 H 0 0 0
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+ -1.9555 -3.0891 0.0000 H 0 0 0
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+ 10 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5460-35-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -1.3602 -2.2342 0.0034 O 0 0 0
+ -1.0017 -1.0751 0.0031 C 0 0 0
+ 0.4349 -0.7270 0.0010 C 0 0 0
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+ 13 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+74550-97-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 64 67 1 V2000
+ -4.3921 -1.0471 -0.7225 N 0 0 0
+ -3.8483 -1.8647 0.1991 C 0 0 0
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+ 31 64 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+16757-83-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.1633 -0.0300 -0.0014 C 0 0 0
+ -1.5063 0.3869 -0.0011 C 0 0 0
+ 0.8665 0.9278 0.0001 C 0 0 0
+ 0.1529 -1.4590 0.0029 C 0 0 0
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+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+553-97-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.7389 0.8667 0.0020 C 0 0 0
+ -1.1676 -0.5468 0.0007 C 0 0 0
+ 0.5663 1.1710 0.0017 C 0 0 0
+ -1.7690 1.9666 -0.0028 C 0 0 0
+ -0.1579 -1.6249 -0.0009 C 0 0 0
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+ -2.5776 1.2093 0.0000 H 0 0 0
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+ 7 9 2 0
+ 7 8 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+135768-83-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 53 1 V2000
+ 2.1735 -0.1152 0.0000 C 0 0 1
+ 2.1735 1.5124 0.0000 C 0 0 1
+ 0.7913 -0.9014 0.0000 C 0 0 1
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+ 21 48 1 0
+ 23 49 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+115-39-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ -0.1546 -1.3552 0.1360 C 0 0 0
+ -0.0104 -2.2281 -1.0818 C 0 0 0
+ 1.0850 -0.5108 0.2825 C 0 0 0
+ -1.3442 -0.4489 -0.0495 C 0 0 0
+ -0.3393 -2.1232 1.3335 O 0 0 0
+ 0.3646 -3.5104 -0.7009 C 0 0 0
+ -0.1825 -1.9620 -2.4307 C 0 0 0
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+ -2.5459 -0.7540 0.5618 C 0 0 0
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+ 21 37 1 0
+ 28 38 1 0
+ 29 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+56183-24-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ 0.5292 0.2796 -0.1249 C 0 0 0
+ -0.2585 -0.8494 0.0107 C 0 0 0
+ 1.9257 0.1562 -0.0665 C 0 0 0
+ -0.1090 1.6247 -0.3400 C 0 0 2
+ -1.7340 -0.7040 -0.0433 C 0 0 0
+ 0.3258 -2.1115 0.1965 C 0 0 0
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+ 2.7615 1.2800 -0.1939 C 0 0 0
+ -1.4111 1.7351 0.4486 C 0 0 1
+ -0.3779 1.8072 -1.7315 O 0 0 0
+ -2.2989 0.5537 0.1641 C 0 0 0
+ -2.5498 -1.8018 -0.2970 C 0 0 0
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+ -3.9202 -1.6386 -0.3452 C 0 0 0
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+ 19 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99803-60-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ 0.2791 -0.0301 0.9216 C 0 0 0
+ -1.0077 -0.0004 1.3425 O 0 0 0
+ 0.9846 1.1637 0.7634 C 0 0 0
+ 0.8930 -1.2542 0.6543 C 0 0 0
+ -1.9249 0.1336 0.0261 P 0 0 0
+ 2.2788 1.1438 0.3407 C 0 0 0
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+ -3.4611 0.3407 0.4612 O 0 0 0
+ -1.4374 1.3996 -0.8410 O 0 0 0
+ -1.7726 -1.4161 -0.9976 S 0 0 0
+ 2.9072 -0.0906 0.0620 C 0 0 0
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+ -3.8033 -0.7604 1.3053 C 0 0 0
+ -2.3469 1.5250 -1.9360 C 0 0 0
+ 4.1738 -0.1198 -0.3523 N 0 0 0
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+ 14 27 1 0
+ 14 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+79-36-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 6 1 V2000
+ 0.6833 0.6458 0.0271 C 0 0 0
+ -0.4982 -0.1076 -0.5275 C 0 0 0
+ 0.5131 1.6842 0.6199 O 0 0 0
+ 2.2883 0.0174 -0.1798 Cl 0 0 0
+ -0.5672 -1.7488 0.2160 Cl 0 0 0
+ -2.0153 0.7890 -0.1464 Cl 0 0 0
+ 0.5694 -0.7225 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2082-81-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 33 1 V2000
+ -3.0765 -0.2294 0.0000 O 0 0 0
+ -4.2682 0.4005 0.0000 C 0 0 0
+ -1.8470 0.5431 0.0000 C 0 0 0
+ -5.5125 -0.3813 0.0000 C 0 0 0
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+ 10 29 1 0
+ 15 30 1 0
+ 15 31 1 0
+ 15 32 1 0
+ 16 33 1 0
+ 16 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+535-80-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.9870 0.1732 -0.0034 C 0 0 0
+ -0.2013 -0.5593 -0.0030 C 0 0 0
+ 0.9398 1.5689 -0.0010 C 0 0 0
+ 2.2889 -0.5250 -0.0001 C 0 0 0
+ -1.4146 0.0999 -0.0003 C 0 0 0
+ -0.2787 2.2151 0.0017 C 0 0 0
+ 3.4339 0.1848 -0.0004 O 0 0 0
+ 2.3270 -1.7391 0.0029 O 0 0 0
+ -1.4535 1.4839 0.0025 C 0 0 0
+ -2.8941 -0.8083 0.0001 Cl 0 0 0
+ -0.1729 -1.5970 0.0000 H 0 0 0
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+ -0.3146 3.2526 0.0000 H 0 0 0
+ 4.3162 0.7318 0.0000 H 0 0 0
+ -2.3680 1.9752 0.0000 H 0 0 0
+ 1 2 2 0
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+ 5 9 2 0
+ 5 10 1 0
+ 6 9 1 0
+ 2 11 1 0
+ 3 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+565-64-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ -0.2357 0.1393 -0.4174 C 0 0 0
+ -1.6482 0.5388 -0.0763 C 0 0 0
+ 0.7434 0.9528 0.4315 C 0 0 0
+ -0.0094 -1.6170 -0.0785 Cl 0 0 0
+ -2.5077 -0.3755 0.4002 O 0 0 0
+ -2.0070 1.6820 -0.2319 O 0 0 0
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+ -0.4488 1.1448 0.0000 H 0 0 0
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+ -0.0578 1.5966 0.0000 H 0 0 0
+ -3.2117 -1.1244 0.0000 H 0 0 0
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+ 1 4 1 0
+ 2 5 1 0
+ 2 6 2 0
+ 3 7 1 0
+ 1 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 5 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+641-90-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -0.9919 1.0312 -0.0037 C 0 0 0
+ -1.0868 -0.3751 -0.0022 C 0 0 0
+ 0.3321 1.6803 -0.0031 C 0 0 0
+ -2.1513 1.8031 0.0001 C 0 0 0
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+ 19 29 1 0
+ 20 30 1 0
+ 21 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+621-96-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 1.8754 0.3064 -0.0019 C 0 0 0
+ 0.4185 0.5253 -0.0019 C 0 0 0
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+ 10 23 1 0
+ 11 24 1 0
+ 12 25 1 0
+ 12 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 16 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1709-52-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 1.6004 0.2837 -0.2528 S 0 0 0
+ -0.1520 0.1451 -0.1315 C 0 0 0
+ 2.2447 -0.3564 1.1319 N 0 0 0
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+ 7 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+55256-58-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 43 1 V2000
+ 2.7731 -0.2378 -0.1242 C 0 0 0
+ 1.5734 -0.8560 0.1619 C 0 0 0
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+ -0.5823 2.1134 0.4471 O 0 0 0
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+ -1.0211 -1.8713 0.9031 O 0 0 0
+ -1.7919 1.5723 0.2680 C 0 0 0
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+ -4.5267 -2.2633 0.0000 H 0 0 0
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+ 15 34 1 0
+ 21 35 1 0
+ 24 36 1 0
+ 26 37 1 0
+ 26 38 1 0
+ 26 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98033-21-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ -0.2151 -0.5551 -0.0021 C 0 0 0
+ -1.2482 0.4032 -0.0012 C 0 0 0
+ 1.1947 -0.1672 -0.0011 C 0 0 0
+ -0.5424 -1.9264 0.0019 C 0 0 0
+ -2.5858 -0.0188 -0.0017 C 0 0 0
+ -1.2821 1.8642 0.0009 C 0 0 0
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+ 1.5826 1.1753 -0.0001 C 0 0 0
+ -1.8945 -2.3161 0.0063 C 0 0 0
+ 0.4875 -2.8946 0.0019 C 0 0 0
+ -3.3688 1.1131 -0.0001 N 0 0 0
+ -2.8845 -1.3851 -0.0036 C 0 0 0
+ -2.5768 2.2267 0.0014 C 0 0 0
+ 1.7891 -2.5395 -0.0026 C 0 0 0
+ 3.5366 -0.8235 -0.0006 C 0 0 0
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+ -4.8337 1.1227 -0.0005 C 0 0 0
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+ -0.4526 2.5087 0.0000 H 0 0 0
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+ -2.1412 -3.3372 0.0000 H 0 0 0
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+ 18 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+10087-89-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 50 1 V2000
+ -1.2817 -0.2281 -0.4031 C 0 0 0
+ -2.5033 -1.0212 -0.0162 C 0 0 0
+ -1.4725 1.2134 -0.0070 C 0 0 0
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+ -1.7032 2.1716 -0.9759 C 0 0 0
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+ -0.9215 -0.3835 -3.0198 C 0 0 0
+ -3.4927 -2.8874 1.1113 C 0 0 0
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+ -1.8781 3.4940 -0.6125 C 0 0 0
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+ -4.7444 -2.4764 0.6935 C 0 0 0
+ -1.8223 3.8578 0.7197 C 0 0 0
+ 3.5219 -0.2626 0.3168 C 0 0 0
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+ 5.8244 0.0354 1.2398 C 0 0 0
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+ -1.5302 -2.5560 0.0000 H 0 0 0
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+ 7.2702 -0.2300 0.0000 H 0 0 0
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+ 23 44 1 0
+ 24 45 1 0
+ 24 46 1 0
+ 25 47 1 0
+ 25 48 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+145-49-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -1.2367 0.7648 0.0527 C 0 0 0
+ -1.3034 -0.6446 0.0520 C 0 0 0
+ 0.0669 1.4337 0.2055 C 0 0 0
+ -2.4079 1.5128 -0.0974 C 0 0 0
+ -0.0670 -1.4340 0.2040 C 0 0 0
+ -2.5378 -1.2780 -0.0929 C 0 0 0
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+ 0.1231 2.6231 0.4558 O 0 0 0
+ -3.6329 0.8589 -0.2468 C 0 0 0
+ -2.3537 2.8994 -0.0976 N 0 0 0
+ 1.2364 -0.7647 0.0504 C 0 0 0
+ -0.1228 -2.6236 0.4535 O 0 0 0
+ -3.6966 -0.5155 -0.2365 C 0 0 0
+ -2.6108 -2.6324 -0.0946 O 0 0 0
+ 2.5375 1.2781 -0.0949 C 0 0 0
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+ 2.6104 2.6326 -0.0951 O 0 0 0
+ 3.6336 -0.8588 -0.2408 C 0 0 0
+ 2.3543 -2.8993 -0.0984 N 0 0 0
+ -4.5128 1.4147 0.0000 H 0 0 0
+ -1.4327 3.3842 0.0000 H 0 0 0
+ -3.2340 3.4546 0.0000 H 0 0 0
+ -4.6239 -0.9880 0.0000 H 0 0 0
+ -2.6668 -3.6716 0.0000 H 0 0 0
+ 4.6229 0.9891 0.0000 H 0 0 0
+ 2.6663 3.6719 0.0000 H 0 0 0
+ 4.5138 -1.4142 0.0000 H 0 0 0
+ 1.4334 -3.3841 0.0000 H 0 0 0
+ 3.2346 -3.4544 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 17 26 1 0
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+ 20 29 1 0
+ 20 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-18-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ 1.1786 0.0001 -0.2959 C 0 0 0
+ 0.0000 0.0001 0.5811 N 0 0 0
+ 2.0182 1.2494 -0.0217 C 0 0 0
+ 2.0184 -1.2491 -0.0215 C 0 0 0
+ -1.1786 -0.0002 -0.2958 C 0 0 0
+ -2.0182 -1.2494 -0.0213 C 0 0 0
+ -2.0184 1.2491 -0.0217 C 0 0 0
+ 0.6479 -0.9962 0.0000 H 0 0 0
+ -0.0001 1.1290 0.0000 H 0 0 0
+ 2.9551 0.6197 0.0000 H 0 0 0
+ 2.6479 2.1863 0.0000 H 0 0 0
+ 1.0813 1.8791 0.0000 H 0 0 0
+ 1.0815 -1.8789 0.0000 H 0 0 0
+ 2.6482 -2.1860 0.0000 H 0 0 0
+ 2.9553 -0.6193 0.0000 H 0 0 0
+ -0.6477 -0.9964 0.0000 H 0 0 0
+ -2.9551 -0.6197 0.0000 H 0 0 0
+ -2.6479 -2.1863 0.0000 H 0 0 0
+ -1.0813 -1.8791 0.0000 H 0 0 0
+ -1.0815 1.8789 0.0000 H 0 0 0
+ -2.6482 2.1860 0.0000 H 0 0 0
+ -2.9553 0.6193 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 5 6 1 0
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+ 4 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 6 18 1 0
+ 6 19 1 0
+ 7 20 1 0
+ 7 21 1 0
+ 7 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4901-51-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.5014 0.6220 0.0017 C 0 0 0
+ -1.3827 -0.4442 0.0008 C 0 0 0
+ 0.8641 0.3920 0.0010 C 0 0 0
+ -1.1074 2.2487 -0.0035 Cl 0 0 0
+ -0.8972 -1.7448 -0.0009 C 0 0 0
+ -3.0947 -0.1561 0.0023 Cl 0 0 0
+ 1.3491 -0.9045 -0.0002 C 0 0 0
+ 1.9689 1.7311 0.0022 Cl 0 0 0
+ 0.4705 -1.9726 -0.0017 C 0 0 0
+ -1.7618 -2.7938 -0.0014 O 0 0 0
+ 3.0615 -1.1900 -0.0006 Cl 0 0 0
+ 0.8356 -2.9463 0.0000 H 0 0 0
+ -2.4232 -3.5963 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 3 8 1 0
+ 5 9 2 0
+ 5 10 1 0
+ 7 11 1 0
+ 7 9 1 0
+ 9 12 1 0
+ 10 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+590-17-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 6 5 1 V2000
+ -1.9154 -0.1708 0.0000 C 0 0 0
+ -0.7196 -1.0293 0.0000 C 0 0 0
+ -2.8381 0.4917 0.0000 N 0 0 0
+ 0.8937 0.0942 0.0000 Br 0 0 0
+ -1.4607 -1.8476 0.0000 H 0 0 0
+ 0.0097 -1.8582 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 3 0
+ 2 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1951-56-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ -0.9417 0.0421 -0.0266 C 0 0 0
+ -2.1030 -0.6433 -0.0769 O 0 0 0
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+ 12 21 1 0
+ 14 22 1 0
+ 15 23 1 0
+ 15 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+ 16 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57491-68-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -2.7328 0.0432 -0.0017 C 0 0 0
+ -4.0799 0.4083 -0.0013 C 0 0 0
+ -1.4811 1.2833 0.0003 S 0 0 0
+ -2.3824 -1.2987 0.0022 C 0 0 0
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+ 13 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2832-19-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ -0.1458 0.2134 -0.1636 C 0 0 0
+ -1.3299 0.8566 -0.1867 N 0 0 0
+ 1.1141 0.9663 0.1782 C 0 0 0
+ -0.0948 -0.9724 -0.4129 O 0 0 0
+ -2.5547 0.1247 -0.5190 C 0 0 0
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+ -3.1347 -0.4009 0.6766 O 0 0 0
+ -1.3512 1.8968 0.0000 H 0 0 0
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+ -2.6388 1.1617 0.0000 H 0 0 0
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+ 3 6 1 0
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+ 3 9 1 0
+ 3 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+69839-83-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.4610 0.0245 0.0040 C 0 0 0
+ 0.4781 -1.0101 0.0034 C 0 0 0
+ -0.0313 1.3538 0.0022 C 0 0 0
+ -1.9039 -0.2864 0.0005 C 0 0 0
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+ -0.7275 2.1246 0.0000 H 0 0 0
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+ -2.4903 1.7014 0.0000 H 0 0 0
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+ 3 14 1 0
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+ 10 17 1 0
+ 11 18 1 0
+ 12 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2871-01-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -0.0263 0.5393 -0.0963 C 0 0 0
+ 0.8085 -0.5692 -0.0513 C 0 0 0
+ 0.5146 1.8179 -0.0573 C 0 0 0
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+ 0.6648 -2.7990 0.6444 O 0 0 0
+ -0.6749 -2.1859 -0.8655 O 0 5 0
+ -3.7492 1.0766 -0.3313 C 0 0 0
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+ -4.0741 0.2816 0.8109 O 0 0 0
+ -0.1126 2.6487 0.0000 H 0 0 0
+ -1.8194 -0.5901 0.0000 H 0 0 0
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+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112-80-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 53 1 V2000
+ 1.2905 -1.5114 0.3558 C 0 0 0
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+ 20 54 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2451-62-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
+ -0.0027 -1.1580 0.4741 N 0 0 0
+ -1.1161 -0.5652 -0.0008 C 0 0 0
+ 1.1151 -0.4316 0.6725 C 0 0 0
+ -0.0093 -2.5906 0.7802 C 0 0 0
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+ 20 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88-53-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -2.1868 -0.4300 0.0003 S 0 0 0
+ -2.7329 -0.0442 -1.2536 O 0 0 0
+ -2.7178 -0.0806 1.2712 O 0 0 0
+ -2.1343 -1.9509 -0.0220 O 0 0 0
+ -0.5246 0.1546 -0.0012 C 0 0 0
+ -0.2679 1.5194 0.0020 C 0 0 0
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+ -1.3270 2.4309 0.0068 N 0 0 0
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+ -2.0984 -2.9918 0.0000 H 0 0 0
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+ 13 20 1 0
+ 13 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+513-31-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ -0.4856 0.3002 0.0033 C 0 0 0
+ 0.5274 -0.8156 0.0042 C 0 0 0
+ -0.0855 1.5489 -0.0002 C 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+33229-34-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 39 1 V2000
+ -1.4739 -0.2395 -0.1899 C 0 0 0
+ -2.8712 -0.2311 -0.1039 N 0 0 0
+ -0.7294 0.7014 0.5096 C 0 0 0
+ -0.8321 -1.1919 -0.9700 C 0 0 0
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+ 0.5464 -1.2002 -1.0549 C 0 0 0
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+ -3.6419 -2.1774 1.1608 C 0 0 0
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+ 1.4420 1.6959 1.1702 N 0 3 0
+ -2.4430 2.2030 -1.8065 O 0 0 0
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+ 19 37 1 0
+ 19 38 1 0
+ 20 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+65267-04-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ 0.6325 -0.5358 -0.3542 N 0 0 0
+ -0.3648 0.3707 -0.3643 C 0 0 0
+ 2.0064 -0.1166 -0.6421 C 0 0 0
+ 0.3781 -1.7717 -0.0858 N 0 0 0
+ -1.6288 -0.0150 -0.0994 N 0 0 0
+ -0.1244 1.5355 -0.6121 O 0 0 0
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+ 1.2793 -2.5909 -0.0766 O 0 0 0
+ -2.7128 0.9704 -0.1104 C 0 0 0
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+ -4.0161 0.2870 0.2145 C 0 0 0
+ -5.1581 1.0012 0.2615 N 0 0 0
+ -4.0373 -0.9056 0.4335 O 0 0 0
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+ 7 17 1 0
+ 7 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-02-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.5817 0.0001 -0.0011 C 0 0 0
+ -2.0617 0.0000 -0.0006 N 0 3 0
+ 0.1084 1.1980 0.0006 C 0 0 0
+ 0.1086 -1.1982 0.0025 C 0 0 0
+ -2.6707 -1.0548 -0.0021 O 0 0 0
+ -2.6707 1.0548 0.0013 O 0 5 0
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+ 2.1848 0.0001 -0.0011 C 0 0 0
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+ -0.4112 2.0949 0.0000 H 0 0 0
+ -0.4110 -2.0951 0.0000 H 0 0 0
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+ 7 9 2 0
+ 9 10 1 0
+ 8 9 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+ 10 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+19770-52-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ 0.0000 0.3388 0.0037 C 0 0 0
+ -1.1463 1.1376 0.0007 C 0 0 0
+ 1.1463 1.1376 0.0032 C 0 0 0
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+ -0.6836 2.4705 0.0000 C 0 0 0
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+ 16 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75607-61-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 42 1 V2000
+ 0.7667 -0.5148 -0.1173 C 0 0 2
+ -0.4063 0.0804 0.5277 N 0 0 0
+ 0.9577 -1.9219 0.3874 C 0 0 0
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+ -2.8298 0.5654 0.6260 C 0 0 0
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+ -5.3003 0.8986 0.4590 C 0 0 1
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+ 4.9574 4.9498 0.2117 Cl 0 0 0
+ -6.5271 0.6146 -0.3689 C 0 0 0
+ -5.4690 0.3198 1.7986 N 0 0 0
+ -6.9005 1.4724 -1.3315 O 0 0 0
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+ 21 42 1 0
+ 22 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6724-53-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 67 68 1 V2000
+ -5.7939 0.2300 -0.1853 C 0 0 0
+ -7.0137 0.4529 -1.0817 C 0 0 0
+ -5.6596 1.3987 0.7930 C 0 0 0
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+ -4.6141 -1.7744 0.7273 C 0 0 0
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+ -8.1784 0.9888 -3.7159 C 0 0 0
+ -5.3209 2.4157 3.5196 C 0 0 0
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+ -4.8710 0.1154 0.0000 H 0 0 0
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+ 22 65 1 0
+ 25 66 1 0
+ 27 67 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6639-36-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ -0.1256 0.0272 -0.0030 C 0 0 0
+ -1.4804 -0.5690 -0.0017 C 0 0 0
+ -0.0745 1.4291 -0.0011 C 0 0 0
+ 1.1085 -0.6570 -0.0004 C 0 0 0
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+ -1.8095 -1.9415 -0.0036 C 0 0 0
+ -1.7747 1.9369 0.0023 S 0 0 0
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+ -3.8650 -0.0744 0.0028 C 0 0 0
+ -3.1203 -2.3461 -0.0025 C 0 0 0
+ 2.3130 1.4228 -0.0042 C 0 0 0
+ 3.5714 -0.7090 0.0013 N 0 3 0
+ -4.1567 -1.4245 0.0014 C 0 0 0
+ 4.6287 -0.1045 0.0002 O 0 0 0
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+ -4.6335 0.6263 0.0000 H 0 0 0
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+ 11 14 1 0
+ 4 17 1 0
+ 6 18 1 0
+ 8 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 14 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5273-86-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ 0.9296 0.7591 0.3839 C 0 0 0
+ 0.9333 -0.6405 0.3731 C 0 0 0
+ -0.2472 1.4523 0.0931 C 0 0 0
+ 2.1651 1.5005 0.7077 C 0 0 0
+ -0.2291 -1.3313 0.0745 C 0 0 0
+ 2.0758 -1.3203 0.6549 O 0 0 0
+ -1.4023 0.7546 -0.2037 C 0 0 0
+ 3.1814 1.5006 -0.1450 C 0 0 0
+ -1.3944 -0.6387 -0.2133 C 0 0 0
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+ -2.5496 1.4293 -0.4867 O 0 0 0
+ 3.2189 0.5016 -1.2726 C 0 0 0
+ -2.5334 -1.3208 -0.5060 O 0 0 0
+ -2.6889 2.4435 0.5103 C 0 0 0
+ -2.6650 -2.3471 0.4796 C 0 0 0
+ -0.2527 2.4505 0.0000 H 0 0 0
+ 1.8986 2.4625 0.0000 H 0 0 0
+ -0.2291 -2.3295 0.0000 H 0 0 0
+ 3.8739 2.2196 0.0000 H 0 0 0
+ 1.2144 -2.4656 0.0000 H 0 0 0
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+ 3.2563 -0.4959 0.0000 H 0 0 0
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+ -1.6999 2.5793 0.0000 H 0 0 0
+ -2.8247 3.4325 0.0000 H 0 0 0
+ -3.6779 2.3077 0.0000 H 0 0 0
+ -3.6551 -2.2201 0.0000 H 0 0 0
+ -2.7920 -3.3372 0.0000 H 0 0 0
+ -1.6749 -2.4741 0.0000 H 0 0 0
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+ 14 26 1 0
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+ 15 29 1 0
+ 15 30 1 0
+ 15 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+94339-56-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.6821 -0.2331 0.0600 C 0 0 0
+ -2.0591 0.0438 -0.0089 C 0 0 0
+ 0.2425 0.8324 0.1143 C 0 0 0
+ -0.2363 -1.5749 0.0684 C 0 0 0
+ -2.5040 1.3845 -0.0255 C 0 0 0
+ -2.9861 -1.0215 -0.0615 C 0 0 0
+ 1.6156 0.5312 0.1853 C 0 0 0
+ -0.2285 2.1637 0.0958 C 0 0 0
+ 1.1368 -1.8368 0.1368 C 0 0 0
+ -1.1870 -2.6218 0.0085 C 0 0 0
+ -1.5538 2.4322 0.0275 C 0 0 0
+ -3.8769 1.6388 -0.0937 C 0 0 0
+ -2.5125 -2.3558 -0.0459 C 0 0 0
+ -4.3500 -0.7255 -0.1286 C 0 0 0
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+ -4.7740 0.5897 -0.1435 C 0 0 0
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+ 3.8828 1.3460 -0.0678 C 0 0 0
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+ 0.4630 2.9596 0.0000 H 0 0 0
+ 1.4805 -2.8335 0.0000 H 0 0 0
+ -0.8576 -3.6233 0.0000 H 0 0 0
+ -1.8826 3.4339 0.0000 H 0 0 0
+ -4.2286 2.6327 0.0000 H 0 0 0
+ -3.2028 -3.1527 0.0000 H 0 0 0
+ -5.0580 -1.5067 0.0000 H 0 0 0
+ 2.3000 2.6130 0.0000 H 0 0 0
+ -5.8078 0.7969 0.0000 H 0 0 0
+ 3.1646 -2.0885 0.0000 H 0 0 0
+ 4.4499 -1.5902 0.0000 H 0 0 0
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+ 6.7453 -0.3314 0.0000 H 0 0 0
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+ 17 30 1 0
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+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+462-60-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 1.8245 -0.0180 -0.0013 C 0 0 0
+ 0.4740 0.6506 0.0000 C 0 0 0
+ 2.9418 0.7259 -0.0007 O 0 0 0
+ 1.9016 -1.2238 0.0021 O 0 0 0
+ -0.5765 -0.3705 -0.0010 N 0 0 0
+ -1.8733 -0.0033 -0.0001 C 0 0 0
+ -2.8397 -0.9427 -0.0010 N 0 0 0
+ -2.1713 1.1755 0.0015 O 0 0 0
+ 1.0220 1.5000 0.0000 H 0 0 0
+ -0.3080 1.2911 0.0000 H 0 0 0
+ 3.7832 1.2861 0.0000 H 0 0 0
+ -0.3287 -1.3505 0.0000 H 0 0 0
+ -3.8123 -0.6673 0.0000 H 0 0 0
+ -2.5919 -1.9227 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 5 6 1 0
+ 6 7 1 0
+ 6 8 2 0
+ 2 9 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106-58-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -1.3993 0.0001 -0.3823 N 0 0 0
+ -0.7400 -1.1792 0.1921 C 0 0 0
+ -0.7400 1.1792 0.1924 C 0 0 0
+ -2.7789 0.0000 0.1222 C 0 0 0
+ 0.7400 -1.1792 -0.1924 C 0 0 0
+ 0.7400 1.1792 -0.1921 C 0 0 0
+ 1.3993 -0.0001 0.3823 N 0 0 0
+ 2.7789 0.0000 -0.1222 C 0 0 0
+ -1.7054 -1.5205 0.0000 H 0 0 0
+ -0.5668 -2.1885 0.0000 H 0 0 0
+ -0.5668 2.1885 0.0000 H 0 0 0
+ -1.7054 1.5206 0.0000 H 0 0 0
+ -2.7790 1.0240 0.0000 H 0 0 0
+ -3.8029 -0.0001 0.0000 H 0 0 0
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+ 2.7790 -1.0240 0.0000 H 0 0 0
+ 3.8029 0.0001 0.0000 H 0 0 0
+ 2.7788 1.0240 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
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+ 2 9 1 0
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+ 4 15 1 0
+ 5 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 6 19 1 0
+ 8 20 1 0
+ 8 21 1 0
+ 8 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+70055-49-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ -3.7058 1.4268 0.0203 C 0 0 0
+ -4.3540 0.2906 0.5312 C 0 0 0
+ -2.3822 1.3304 -0.4376 C 0 0 0
+ -4.4102 2.7064 -0.0403 C 0 0 0
+ -3.6967 -0.9030 0.5815 C 0 0 0
+ -1.7291 0.1342 -0.3852 C 0 0 0
+ -3.7911 3.7889 -0.5277 O 0 0 0
+ -5.6745 2.7958 0.3916 O 0 0 0
+ -2.3772 -0.9964 0.1244 C 0 0 0
+ -1.7202 -2.1942 0.1763 N 0 0 0
+ -0.5040 -2.2815 -0.2448 N 0 0 0
+ 0.1693 -3.5090 -0.1916 N 0 0 0
+ -0.5079 -4.6934 0.3421 C 0 0 0
+ 1.5505 -3.6082 -0.6698 C 0 0 0
+ 11.2483 1.4912 0.1284 K 0 3 0
+ -5.3626 0.2982 0.0000 H 0 0 0
+ -1.8363 2.1786 0.0000 H 0 0 0
+ -4.2402 -1.7527 0.0000 H 0 0 0
+ -0.7205 0.1237 0.0000 H 0 0 0
+ -1.3835 -4.1927 0.0000 H 0 0 0
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+ 5 9 1 0
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+ 3 17 1 0
+ 5 18 1 0
+ 6 19 1 0
+ 13 20 1 0
+ 13 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 14 24 1 0
+ 14 25 1 0
+ 8 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+159092-79-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.4769 -1.2107 -0.0038 C 0 0 0
+ -0.9634 -1.4828 -0.0206 C 0 0 0
+ 0.9135 0.1332 0.0098 C 0 0 0
+ 1.4161 -2.2436 0.0047 C 0 0 0
+ -1.8605 -0.3905 -0.0225 C 0 0 0
+ -1.4610 -2.7867 -0.0351 C 0 0 0
+ -0.0351 1.1823 0.0075 C 0 0 0
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+ 2.7491 -1.9462 0.0208 C 0 0 0
+ -3.2399 -0.6392 -0.0385 C 0 0 0
+ -1.3598 0.9323 -0.0089 C 0 0 0
+ -2.8109 -2.9961 -0.0509 C 0 0 0
+ 0.4368 2.5853 0.0219 N 0 3 0
+ 3.1826 -0.6257 0.0282 C 0 0 0
+ -3.6960 -1.9250 -0.0519 C 0 0 0
+ -4.1981 0.4890 -0.0403 N 0 3 0
+ -0.0462 3.3822 0.8061 O 0 0 0
+ 1.3081 2.9426 -0.7506 O 0 5 0
+ 4.6336 -0.3337 0.0453 N 0 3 0
+ -5.1476 0.4828 0.7225 O 0 0 0
+ -4.0371 1.4236 -0.8046 O 0 5 0
+ 5.4388 -1.2477 0.0475 O 0 0 0
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+ -2.0295 1.7311 0.0000 H 0 0 0
+ -3.1812 -3.9705 0.0000 H 0 0 0
+ -4.7225 -2.1063 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
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+ 4 9 2 0
+ 5 10 2 0
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+ 12 15 2 0
+ 4 24 1 0
+ 6 25 1 0
+ 8 26 1 0
+ 9 27 1 0
+ 11 28 1 0
+ 12 29 1 0
+ 15 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7085-19-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ 0.1285 -0.4437 0.3594 C 0 0 0
+ -0.8514 -1.4132 0.2057 C 0 0 0
+ 1.4245 -0.8093 0.5442 O 0 0 0
+ -0.2151 0.8999 0.3185 C 0 0 0
+ -2.1682 -1.0395 0.0175 C 0 0 0
+ -0.4800 -2.8732 0.2435 C 0 0 0
+ 2.1736 -0.2306 -0.5263 C 0 0 1
+ -1.5317 1.2696 0.1249 C 0 0 0
+ -2.5095 0.3007 -0.0177 C 0 0 0
+ 3.2107 0.7072 0.0358 C 0 0 0
+ 2.8661 -1.3391 -1.3217 C 0 0 0
+ -4.1647 0.7677 -0.2543 Cl 0 0 0
+ 4.0360 1.3685 -0.7907 O 0 0 0
+ 3.2992 0.8639 1.2306 O 0 0 0
+ 0.5213 1.6193 0.0000 H 0 0 0
+ -2.9060 -1.7575 0.0000 H 0 0 0
+ -1.4777 -3.1270 0.0000 H 0 0 0
+ -0.2262 -3.8709 0.0000 H 0 0 0
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+ -1.7899 2.2662 0.0000 H 0 0 0
+ 1.9930 -1.8846 0.0000 H 0 0 0
+ 3.4116 -2.2122 0.0000 H 0 0 0
+ 3.7392 -0.7936 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 4 8 2 0
+ 5 9 2 0
+ 7 10 1 0
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+ 7 20 1 0
+ 8 21 1 0
+ 11 22 1 0
+ 11 23 1 0
+ 11 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2213-63-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ -1.3862 0.7087 -0.0026 C 0 0 0
+ -1.3863 -0.7088 -0.0019 C 0 0 0
+ -0.2232 1.3700 -0.0021 N 0 0 0
+ -2.6118 1.3970 0.0020 C 0 0 0
+ -0.2232 -1.3700 -0.0008 N 0 0 0
+ -2.6119 -1.3970 -0.0020 C 0 0 0
+ 0.9073 0.7000 -0.0009 C 0 0 0
+ -3.7788 0.6970 0.0071 C 0 0 0
+ 0.9072 -0.7000 -0.0003 C 0 0 0
+ -3.7788 -0.6969 -0.0027 C 0 0 0
+ 2.4156 1.5595 -0.0002 Cl 0 0 0
+ 2.4156 -1.5595 0.0018 Cl 0 0 0
+ -2.6267 2.4423 0.0000 H 0 0 0
+ -2.6269 -2.4423 0.0000 H 0 0 0
+ -4.6885 1.2121 0.0000 H 0 0 0
+ -4.6885 -1.2120 0.0000 H 0 0 0
+ 1 2 1 0
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+ 5 9 1 0
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+ 7 11 1 0
+ 9 12 1 0
+ 7 9 2 0
+ 8 10 1 0
+ 4 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+110-18-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 1.8296 0.0000 -0.3806 N 0 0 0
+ 0.5744 0.4451 0.2392 C 0 0 0
+ 2.8857 0.8912 0.1177 C 0 0 0
+ 2.1158 -1.3363 0.1582 C 0 0 0
+ -0.5744 -0.4451 -0.2392 C 0 0 0
+ -1.8296 0.0000 0.3806 N 0 0 0
+ -2.1158 1.3363 -0.1582 C 0 0 0
+ -2.8857 -0.8912 -0.1177 C 0 0 0
+ 1.0935 1.3289 0.0000 H 0 0 0
+ -0.1953 1.1219 0.0000 H 0 0 0
+ 3.5467 0.1079 0.0000 H 0 0 0
+ 3.6690 1.5522 0.0000 H 0 0 0
+ 2.2247 1.6745 0.0000 H 0 0 0
+ 1.1136 -1.5509 0.0000 H 0 0 0
+ 2.3304 -2.3385 0.0000 H 0 0 0
+ 3.1180 -1.1217 0.0000 H 0 0 0
+ -1.0935 -1.3289 0.0000 H 0 0 0
+ 0.1953 -1.1219 0.0000 H 0 0 0
+ -1.1136 1.5509 0.0000 H 0 0 0
+ -2.3304 2.3385 0.0000 H 0 0 0
+ -3.1180 1.1217 0.0000 H 0 0 0
+ -3.5467 -0.1079 0.0000 H 0 0 0
+ -3.6690 -1.5522 0.0000 H 0 0 0
+ -2.2247 -1.6745 0.0000 H 0 0 0
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+ 5 17 1 0
+ 5 18 1 0
+ 7 19 1 0
+ 7 20 1 0
+ 7 21 1 0
+ 8 22 1 0
+ 8 23 1 0
+ 8 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95-84-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.6211 0.7943 0.0018 C 0 0 0
+ -1.0472 -0.5321 0.0004 C 0 0 0
+ 0.7358 1.0831 0.0017 C 0 0 0
+ -1.5595 1.8328 -0.0025 N 0 0 0
+ -0.1141 -1.5557 -0.0011 C 0 0 0
+ -2.3762 -0.8212 0.0009 O 0 0 0
+ 1.6605 0.0557 0.0002 C 0 0 0
+ 1.2368 -1.2603 -0.0013 C 0 0 0
+ 3.1342 0.3709 0.0000 C 0 0 0
+ 1.0568 2.0711 0.0000 H 0 0 0
+ -1.2402 2.8213 0.0000 H 0 0 0
+ -2.5752 1.6150 0.0000 H 0 0 0
+ -0.4292 -2.5456 0.0000 H 0 0 0
+ -3.3913 -1.0420 0.0000 H 0 0 0
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+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+114460-40-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ -0.2391 0.4822 -0.0029 C 0 0 0
+ -1.1813 -0.5672 -0.0017 C 0 0 0
+ 1.1998 0.2199 -0.0018 C 0 0 0
+ -0.6866 1.8188 0.0006 C 0 0 0
+ -2.5475 -0.2581 -0.0023 C 0 0 0
+ -1.0788 -1.9177 -0.0006 N 0 0 0
+ 2.0918 1.3176 -0.0028 C 0 0 0
+ 1.7045 -1.0829 0.0007 C 0 0 0
+ -2.0671 2.0895 0.0050 C 0 0 0
+ 0.2542 2.8743 -0.0007 C 0 0 0
+ -2.9696 1.0723 -0.0035 C 0 0 0
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+ -2.2685 -2.4469 -0.0005 C 0 0 0
+ 1.5819 2.6354 -0.0052 C 0 0 0
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+ 3.0696 -1.2838 0.0021 C 0 0 0
+ -2.5494 3.5173 0.0094 C 0 0 0
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+ -0.0877 3.8648 0.0000 H 0 0 0
+ -3.9946 1.2900 0.0000 H 0 0 0
+ -4.2502 -1.6063 0.0000 H 0 0 0
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+ -1.5567 3.8526 0.0000 H 0 0 0
+ -2.8847 4.5100 0.0000 H 0 0 0
+ -3.5421 3.1820 0.0000 H 0 0 0
+ -3.5856 -3.7253 0.0000 H 0 0 0
+ -2.7579 -4.9545 0.0000 H 0 0 0
+ -1.5287 -4.1267 0.0000 H 0 0 0
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+ 18 30 1 0
+ 18 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146795-32-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -1.2031 -0.2260 0.1236 C 0 0 0
+ -2.3765 0.5964 -0.0322 C 0 0 0
+ 0.1460 0.3603 0.1678 C 0 0 0
+ -1.4012 -1.5867 0.2353 C 0 0 0
+ -3.5673 -0.0335 -0.0614 C 0 0 0
+ 1.2228 -0.4368 0.3146 N 0 0 0
+ 0.2893 1.5645 0.0719 O 0 0 0
+ -3.1223 -1.7471 0.1324 S 0 0 0
+ -4.9171 0.5561 -0.2086 N 0 3 0
+ 2.5099 0.1029 0.2247 C 0 0 0
+ -5.8990 -0.1646 -0.2150 O 0 0 0
+ -5.0459 1.7618 -0.3232 O 0 5 0
+ 3.6184 -0.7341 0.2409 C 0 0 0
+ 2.6824 1.4763 0.1132 C 0 0 0
+ 4.8878 -0.1981 0.1520 C 0 0 0
+ 3.9549 2.0061 0.0247 C 0 0 0
+ 5.0563 1.1707 0.0469 C 0 0 0
+ 6.0910 -1.1053 0.1701 C 0 0 0
+ 6.4413 -1.5163 -1.2615 C 0 0 0
+ -2.3119 1.6300 0.0000 H 0 0 0
+ -0.6881 -2.3376 0.0000 H 0 0 0
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+ 7.0930 -0.8439 0.0000 H 0 0 0
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+ 7.1130 -2.3044 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 3 6 1 0
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+ 14 24 1 0
+ 16 25 1 0
+ 17 26 1 0
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+ 18 28 1 0
+ 19 29 1 0
+ 19 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2243-47-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 0.3954 -0.2620 0.0557 C 0 0 0
+ -1.0745 -0.0618 0.0177 C 0 0 0
+ 1.2521 0.8077 -0.1907 C 0 0 0
+ 0.9219 -1.5197 0.3437 C 0 0 0
+ -1.8981 -1.0330 -0.5482 C 0 0 0
+ -1.6365 1.0952 0.5529 C 0 0 0
+ 2.6249 0.6139 -0.1537 C 0 0 0
+ 2.2899 -1.7047 0.3786 C 0 0 0
+ -3.2644 -0.8419 -0.5804 C 0 0 0
+ -3.0045 1.2761 0.5153 C 0 0 0
+ 3.1411 -0.6455 0.1287 C 0 0 0
+ 3.4885 1.6838 -0.4006 N 0 0 0
+ -3.8168 0.3113 -0.0522 C 0 0 0
+ 0.8741 1.7607 0.0000 H 0 0 0
+ 0.2979 -2.3331 0.0000 H 0 0 0
+ -1.5329 -1.9910 0.0000 H 0 0 0
+ -1.0366 1.9266 0.0000 H 0 0 0
+ 2.6699 -2.6569 0.0000 H 0 0 0
+ -3.8697 -1.6694 0.0000 H 0 0 0
+ -3.3750 2.2320 0.0000 H 0 0 0
+ 4.1557 -0.7926 0.0000 H 0 0 0
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+ -4.8338 0.4407 0.0000 H 0 0 0
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+ 9 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64-18-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 5 4 1 V2000
+ 0.0618 -0.4614 0.0000 C 0 0 0
+ -1.1280 0.1599 0.0000 O 0 0 0
+ 1.0817 0.1864 0.0000 O 0 0 0
+ 0.1023 -1.4170 0.0000 H 0 0 0
+ -1.9758 0.6026 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+105052-38-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ -1.0783 0.0021 0.0020 C 0 0 0
+ -0.3995 -1.2970 0.0015 C 0 0 0
+ -0.2954 1.1644 0.0013 C 0 0 0
+ -2.4856 0.0572 -0.0027 C 0 0 0
+ 0.9928 -1.2710 0.0004 C 0 0 0
+ -1.2185 -2.5080 0.0027 C 0 0 0
+ 1.0364 1.0419 0.0007 O 0 0 0
+ -0.9523 2.4139 0.0017 C 0 0 0
+ -3.2149 -1.1438 -0.0082 C 0 0 0
+ -3.1028 1.3201 -0.0022 C 0 0 0
+ 1.6229 -0.0238 -0.0002 C 0 0 0
+ -2.5784 -2.3840 0.0042 C 0 0 0
+ -2.3171 2.4708 0.0027 C 0 0 0
+ 3.1032 0.0023 -0.0009 N 0 3 0
+ 3.6935 1.0677 -0.0014 O 0 0 0
+ 3.8327 -1.2114 -0.0009 O 0 5 0
+ 1.5510 -2.1597 0.0000 H 0 0 0
+ -0.7690 -3.4564 0.0000 H 0 0 0
+ -0.3911 3.3007 0.0000 H 0 0 0
+ -4.2637 -1.1063 0.0000 H 0 0 0
+ -4.1496 1.3959 0.0000 H 0 0 0
+ -3.1656 -3.2539 0.0000 H 0 0 0
+ -2.7877 3.4089 0.0000 H 0 0 0
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+ 8 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+148193-38-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ 0.1815 0.7171 -0.3578 C 0 0 0
+ 0.3872 -0.6795 -0.2950 C 0 0 0
+ 1.8236 1.3719 -0.4818 S 0 0 0
+ -1.0803 1.2706 -0.3136 C 0 0 0
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+ -0.7612 -1.4950 -0.1889 C 0 0 0
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+ 18 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+491-64-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ -1.3211 0.8939 0.2377 C 0 0 0
+ -1.3436 -0.5061 0.1295 C 0 0 0
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+ 19 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1606-67-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
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+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1204-41-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 0.3925 0.1639 -0.0010 C 0 0 0
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+ 14 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+60414-81-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 34 1 V2000
+ 0.0394 0.0305 -0.0567 N 0 0 0
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+ 16 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2499-95-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ -0.2630 -0.3782 0.0000 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+83996-50-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 82 82 1 V2000
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+ 42 82 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3175-89-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 43 1 V2000
+ -0.5882 0.1496 -0.1088 C 0 0 0
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+ 20 34 1 0
+ 20 35 1 0
+ 21 36 1 0
+ 21 37 1 0
+ 21 38 1 0
+ 22 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+605-94-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -0.9769 0.1532 -0.0938 C 0 0 0
+ -0.0761 -0.8394 0.0915 C 0 0 0
+ -0.5166 1.5498 -0.2183 C 0 0 0
+ -2.3012 -0.1358 -0.1705 O 0 0 0
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+ -1.3233 2.4427 -0.3842 O 0 0 0
+ -2.8433 0.0606 1.1370 C 0 0 0
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+ 2.1735 -1.4103 0.3349 O 0 0 0
+ -0.3894 -2.7126 -1.0915 C 0 0 0
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+ -2.4977 1.0145 0.0000 H 0 0 0
+ -3.7972 0.4062 0.0000 H 0 0 0
+ -3.1889 -0.8933 0.0000 H 0 0 0
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+ 12 18 1 0
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+ 13 21 1 0
+ 13 22 1 0
+ 13 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+73536-69-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 51 1 V2000
+ 0.7381 0.0341 0.3220 C 0 0 0
+ -0.7379 -0.0336 0.3224 C 0 0 0
+ 1.4779 -0.7860 1.1762 C 0 0 0
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+ 30 47 1 0
+ 30 48 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+83-32-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ -0.0001 0.1723 0.0016 C 0 0 0
+ -1.1704 0.9239 0.0004 C 0 0 0
+ 1.1708 0.9238 0.0003 C 0 0 0
+ -0.0003 -1.2341 -0.0016 C 0 0 0
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+ -3.2568 0.7943 0.0000 H 0 0 0
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+ -1.2925 -2.9361 0.0000 H 0 0 0
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+ 11 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+104-98-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 1.1970 0.2387 -0.0010 C 0 0 0
+ -0.2262 0.5954 0.0000 C 0 0 0
+ 2.2498 1.1120 -0.0001 C 0 0 0
+ 1.7097 -1.0190 0.0028 N 0 0 0
+ -1.1673 -0.3767 -0.0011 C 0 0 0
+ 3.3827 0.3592 -0.0016 N 0 0 0
+ 3.0094 -0.9471 0.0004 C 0 0 0
+ -2.5399 -0.0326 -0.0001 C 0 0 0
+ -3.4787 -1.0023 -0.0013 O 0 0 0
+ -2.8739 1.1375 0.0017 O 0 0 0
+ -0.5058 1.5751 0.0000 H 0 0 0
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+ -0.8877 -1.3564 0.0000 H 0 0 0
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+ 8 10 2 0
+ 6 7 1 0
+ 2 11 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+10048-13-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ -0.2123 -0.3121 -0.0998 C 0 0 0
+ -1.5821 -0.3098 0.1417 C 0 0 0
+ 0.4525 0.9249 -0.1364 C 0 0 0
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+ -1.6153 2.0953 0.2321 C 0 0 0
+ -3.7963 -0.7285 0.9291 C 0 0 0
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+ -4.8817 -1.2914 0.1677 O 0 0 0
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+ -0.5805 4.3339 0.1189 C 0 0 0
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+ 22 34 1 0
+ 23 35 1 0
+ 24 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+135-88-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -2.0416 0.3461 0.4987 C 0 0 0
+ -2.4817 -0.5875 -0.4734 C 0 0 0
+ -0.7400 0.2431 1.0147 C 0 0 0
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+ -0.3038 1.0804 0.0000 H 0 0 0
+ -2.5050 2.2036 0.0000 H 0 0 0
+ -2.0302 -2.4467 0.0000 H 0 0 0
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+ 13 26 1 0
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+ 16 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+15687-27-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 33 1 V2000
+ -1.0760 -0.6620 0.0365 C 0 0 0
+ -2.5708 -0.6927 0.2255 C 0 0 0
+ -0.2492 -1.2620 0.9676 C 0 0 0
+ -0.5319 -0.0386 -1.0711 C 0 0 0
+ -3.0950 0.7174 0.3136 C 0 0 0
+ -3.2205 -1.4050 -0.9625 C 0 0 0
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+ 0.8390 -0.0105 -1.2445 C 0 0 0
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+ -2.1881 -1.5363 0.0000 H 0 0 0
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+ -0.9238 0.8008 0.0000 H 0 0 0
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+ -3.8448 -2.0894 0.0000 H 0 0 0
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+ 15 32 1 0
+ 15 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+31430-15-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 37 1 V2000
+ -1.1737 -0.7326 0.1261 C 0 0 0
+ -1.4173 -1.7238 -0.8425 C 0 0 0
+ 0.0988 -0.6117 0.6806 C 0 0 0
+ -2.3399 -0.0586 0.3097 N 0 0 0
+ -2.7461 -1.5959 -1.1957 N 0 0 0
+ -0.3947 -2.5761 -1.2424 C 0 0 0
+ 1.1121 -1.4742 0.2679 C 0 0 0
+ -3.2633 -0.5625 -0.4680 C 0 0 0
+ 0.8509 -2.4562 -0.6977 C 0 0 0
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+ -4.5721 -0.1174 -0.5390 N 0 0 0
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+ -4.9508 0.9753 0.1532 C 0 0 0
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+ -6.1939 1.4697 0.0032 O 0 0 0
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+ -7.4887 2.3396 0.0000 H 0 0 0
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+ 21 33 1 0
+ 21 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+530-78-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ -2.2350 -0.7378 0.5685 C 0 0 0
+ -3.0632 0.3111 0.1374 C 0 0 0
+ -0.9558 -0.4695 1.0381 N 0 0 0
+ -2.7045 -2.0451 0.5280 C 0 0 0
+ -4.3485 0.0266 -0.3330 C 0 0 0
+ -2.5809 1.7022 0.1810 C 0 0 0
+ 0.1053 -0.3378 0.1386 C 0 0 0
+ -3.9775 -2.3083 0.0664 C 0 0 0
+ -4.7935 -1.2763 -0.3707 C 0 0 0
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+ -1.4263 1.9359 0.4796 O 0 0 0
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+ -0.1416 -0.2948 -1.2280 C 0 0 0
+ 2.4564 -0.1250 -0.2836 C 0 0 0
+ 0.9093 -0.1645 -2.1141 C 0 0 0
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+ 4.7495 0.0911 -0.8572 F 0 0 0
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+ 16 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+133-07-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.3945 0.0027 -0.8511 N 0 0 0
+ 1.1105 -1.1074 -0.5969 C 0 0 0
+ 1.1129 1.1109 -0.5952 C 0 0 0
+ -1.1636 0.0048 -1.4119 S 0 0 0
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+ 15 19 1 0
+ 16 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3328-25-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 76 79 1 V2000
+ 3.0627 -0.6802 0.0886 C 0 0 2
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+ 3.9661 0.5422 0.2733 C 0 0 1
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+ 30 76 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+823-40-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.0002 -0.7315 -0.0014 C 0 0 0
+ -1.2009 -0.0360 -0.0009 C 0 0 0
+ 1.2010 -0.0362 -0.0005 C 0 0 0
+ -0.0005 -2.2385 0.0035 C 0 0 0
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+ 8 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+72-55-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.0000 -0.7956 -0.0039 C 0 0 0
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+ 14 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+84174-24-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -0.6667 -0.6867 -0.6029 C 0 0 0
+ 0.2152 -1.6614 -0.1741 C 0 0 0
+ -0.2328 0.6158 -0.7629 C 0 0 0
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+ -3.3333 0.8808 -0.2191 N 0 0 0
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+ 10 22 1 0
+ 10 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+479-27-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -1.2501 -2.2676 0.0012 N 0 0 0
+ -1.2281 -0.8749 0.0018 C 0 0 0
+ -0.0001 -0.1832 0.0012 C 0 0 0
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+ 11 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+201-06-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 29 1 V2000
+ -1.1026 0.1347 -0.0026 C 0 0 0
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+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-31-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.0402 0.0000 0.3821 C 0 0 0
+ 0.7635 -1.2491 -0.1255 C 0 0 0
+ 0.7630 1.2494 -0.1255 C 0 0 0
+ -1.3430 -0.0003 -0.1124 N 0 0 0
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+ 4 12 1 0
+ 4 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+134682-95-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 49 1 V2000
+ -3.2046 -0.5559 0.0279 C 0 0 0
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+ 23 49 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+82419-36-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 49 1 V2000
+ 1.4970 -0.8929 0.0560 C 0 0 0
+ 0.1549 -1.2831 0.0462 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97-99-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.2095 -0.2645 -0.4804 C 0 0 0
+ -0.9094 -1.2926 -0.2238 C 0 0 0
+ -0.2581 1.0056 0.0037 O 0 0 0
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+ 7 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+513-86-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.6799 0.3638 -0.3713 C 0 0 0
+ -0.7368 -0.0306 -0.0421 C 0 0 0
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+ 5 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2058-02-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -0.0754 0.5601 0.0127 C 0 0 0
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+ 22 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+33704-61-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 38 1 V2000
+ -0.4968 0.2473 0.0325 C 0 0 0
+ 0.0872 -0.9593 0.0131 C 0 0 0
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+ 15 37 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+33389-33-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.6256 -0.0783 -0.5744 C 0 0 0
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+ 19 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7085-55-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 94 98 1 V2000
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+ 52 94 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+84434-45-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ 1.1112 0.0160 -0.0014 C 0 0 0
+ -0.1907 0.4132 -0.0013 N 0 0 0
+ 2.1419 0.9737 -0.0011 C 0 0 0
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+ 17 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+217-59-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ -1.0246 1.0117 0.0024 C 0 0 0
+ -1.3979 -0.3444 0.0018 C 0 0 0
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+ 17 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+15323-35-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 43 1 V2000
+ 0.3941 0.5574 0.0393 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+110-54-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ 0.6512 -0.4015 0.0000 C 0 0 0
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+ 1.8423 0.5588 0.0000 C 0 0 0
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+ 6 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+38915-14-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 56 1 V2000
+ -5.7627 0.9898 0.5218 C 0 0 0
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+ 28 56 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+192-97-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ -0.8537 0.7065 0.0023 C 0 0 0
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+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3520-42-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 70 72 1 V2000
+ -0.9025 -0.3487 -0.5824 C 0 0 0
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+ 34 70 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+158321-20-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.2390 0.1301 0.0028 C 0 0 0
+ -0.5729 -1.0143 0.0016 C 0 0 0
+ 1.6220 -0.0149 0.0008 C 0 0 0
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+ -4.3637 -0.4435 0.0063 C 0 0 0
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+ 16 25 1 0
+ 17 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+20921-50-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 56 1 V2000
+ -0.9069 0.2510 -0.5243 C 0 0 0
+ -2.2452 -0.4025 -0.2939 C 0 0 0
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+ 27 54 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2179-59-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ 0.3638 1.1224 -0.3250 S 0 0 0
+ -0.4529 -0.7005 -0.7858 S 0 0 0
+ 1.7657 0.5905 0.6961 C 0 0 0
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+ 7 16 1 0
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+ 8 19 1 0
+ 8 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+109-70-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ -0.8698 -0.0113 0.0000 C 0 0 0
+ -2.1591 0.8123 0.0000 C 0 0 0
+ 0.3366 0.9298 0.0000 C 0 0 0
+ -3.5807 -0.2967 0.0000 Cl 0 0 0
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+ 2 4 1 0
+ 3 5 1 0
+ 1 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+37151-16-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 47 1 V2000
+ -0.8898 1.2681 -0.0098 C 0 0 0
+ -2.2142 0.9115 -0.0593 N 0 0 0
+ -0.8703 2.6669 0.1306 C 0 0 0
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+ -3.0331 -1.0349 1.1986 C 0 0 1
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+ -4.6891 -1.6295 -0.4860 C 0 0 1
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+ -6.2018 -1.4612 -0.6413 C 0 0 0
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+ 24 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+157730-36-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -0.9049 0.5287 0.0039 C 0 0 0
+ -0.7842 -0.8828 0.0027 C 0 0 0
+ 0.2116 1.3153 0.0028 C 0 0 0
+ -2.2664 0.7991 0.0004 N 0 0 0
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+ -2.0388 -1.3827 0.0036 N 0 0 0
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+ 9 17 1 0
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+ 11 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+947-73-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.9061 -0.5182 -0.0014 C 0 0 0
+ -0.5469 -0.7139 -0.0007 C 0 0 0
+ 1.4263 0.7957 -0.0009 C 0 0 0
+ 1.7806 -1.6077 0.0034 C 0 0 0
+ -1.3868 0.4215 0.0003 C 0 0 0
+ -1.1124 -1.9906 -0.0016 C 0 0 0
+ 0.5581 1.9095 0.0006 C 0 0 0
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+ -1.6129 2.8812 0.0008 N 0 0 0
+ -3.2995 -1.0123 0.0005 C 0 0 0
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+ 14 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4533-39-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 46 1 V2000
+ 1.4026 0.9327 0.0054 C 0 0 0
+ 0.7633 -0.2496 -0.4179 C 0 0 0
+ 2.7202 0.8639 0.5302 C 0 0 0
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+ -0.6145 2.2631 -0.6400 N 0 3 0
+ 2.7899 -1.4453 0.2380 C 0 0 0
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+ -1.4250 -0.5156 0.1835 C 0 0 0
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+ -1.5512 2.5161 0.0964 O 0 5 0
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+ -2.8533 -0.6563 -0.3467 C 0 0 0
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+ -3.8009 -0.9608 0.8152 C 0 0 0
+ -5.1722 -1.0959 0.3061 N 0 0 0
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+ -5.5704 0.2279 -0.1908 C 0 0 0
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+ 24 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17026-81-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ -1.1185 0.4537 -0.4153 C 0 0 0
+ -0.6719 -0.8604 -0.4271 C 0 0 0
+ -0.2152 1.4928 -0.2361 C 0 0 0
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+ 5.0627 0.6770 0.4329 C 0 0 0
+ -1.3572 -1.6393 0.0000 H 0 0 0
+ -0.5495 2.4749 0.0000 H 0 0 0
+ -2.6663 1.7527 0.0000 H 0 0 0
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+ 14 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+103-33-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 1.7630 0.2406 -0.0016 C 0 0 0
+ 0.4191 0.4903 -0.0017 N 0 0 0
+ 2.6740 1.3002 -0.0016 C 0 0 0
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+ -2.2327 1.0760 0.0039 C 0 0 0
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+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+95791-46-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ -0.1073 1.0840 0.0021 C 0 0 0
+ -0.6891 -0.1981 0.0015 C 0 0 0
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+ 16 28 1 0
+ 18 29 1 0
+ 19 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+171866-15-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 61 65 1 V2000
+ -1.2118 -1.2537 -0.6606 C 0 0 0
+ -2.0556 -2.2552 -0.2520 C 0 0 0
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+ 36 61 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+142438-63-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -0.2688 0.3669 -0.2879 C 0 0 0
+ 0.6741 -0.8193 -0.0202 C 0 0 0
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+ -3.9662 -0.4772 0.0939 C 0 0 0
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+ 15 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105500-28-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 45 1 V2000
+ -1.7856 -0.0527 0.1038 C 0 0 0
+ -1.9780 -1.5398 0.1594 C 0 0 2
+ -0.4795 0.4756 0.0597 C 0 0 0
+ -2.8454 0.7982 0.1004 C 0 0 0
+ -3.3300 -2.0554 -0.2947 C 0 0 1
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+ 24 39 1 0
+ 25 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+142022-84-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 35 1 V2000
+ -0.0299 -0.2429 0.0048 C 0 0 0
+ -1.3874 -0.7073 0.0018 C 0 0 0
+ 0.1700 1.1452 0.0044 C 0 0 0
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+ -3.6833 -0.1437 -0.0081 C 0 0 0
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+ 13 26 1 0
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+ 18 28 1 0
+ 19 29 1 0
+ 20 30 1 0
+ 21 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5329-87-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -0.4086 -0.3276 0.0100 C 0 0 0
+ -1.8904 -0.3819 0.0147 C 0 0 0
+ 0.2224 0.9048 0.1792 C 0 0 0
+ 0.3481 -1.4806 -0.1653 C 0 0 0
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+ -2.5606 -1.5797 0.2359 C 0 0 0
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+ -0.6017 2.1479 0.3779 C 0 0 0
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+ -0.1164 -2.4048 0.0000 H 0 0 0
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+ 12 27 1 0
+ 14 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+63-74-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 1.7673 -0.0001 -0.0659 S 0 0 0
+ 0.0057 0.0000 -0.0317 C 0 0 0
+ 2.2929 0.0032 1.5045 N 0 0 0
+ 2.1431 -1.2638 -0.5961 O 0 0 0
+ 2.1432 1.2612 -0.6015 O 0 0 0
+ -0.6839 1.1983 -0.0209 C 0 0 0
+ -0.6843 -1.1987 -0.0215 C 0 0 0
+ -2.0649 1.2020 0.0058 C 0 0 0
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+ -2.7608 0.0002 0.0219 C 0 0 0
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+ -0.1636 2.0952 0.0000 H 0 0 0
+ -0.1641 -2.0957 0.0000 H 0 0 0
+ -2.5816 2.1010 0.0000 H 0 0 0
+ -2.5817 -2.1011 0.0000 H 0 0 0
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+ 9 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+88-23-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 2.0209 -0.7127 -0.0749 S 0 0 0
+ 2.8007 0.2160 -0.8156 O 0 0 0
+ 1.8656 -2.0901 -0.3876 O 0 0 0
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+ -1.9843 -0.3698 -0.0005 C 0 0 0
+ -1.2759 3.2397 0.0471 N 0 0 0
+ -2.1768 1.0000 0.0299 C 0 0 0
+ -3.3533 -1.4372 0.0008 Cl 0 0 0
+ 3.6008 -0.5889 0.0000 H 0 0 0
+ -0.5623 -1.9190 0.0000 H 0 0 0
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+ -0.4565 3.8773 0.0000 H 0 0 0
+ -2.2378 3.6305 0.0000 H 0 0 0
+ -3.1394 1.3890 0.0000 H 0 0 0
+ 2 1 2 0
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+ 11 17 1 0
+ 11 18 1 0
+ 12 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+125486-24-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 58 61 1 V2000
+ 3.7082 -0.1755 -0.4872 C 0 0 0
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+ -8.1989 2.0965 0.0000 H 0 0 0
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+ 28 54 1 0
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+ 29 57 1 0
+ 29 58 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-90-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -0.3545 0.0001 0.0030 C 0 0 0
+ 0.3377 -1.1981 0.0018 C 0 0 0
+ 0.3374 1.1979 0.0018 C 0 0 0
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+ -0.1808 2.0961 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 2 5 2 0
+ 3 6 1 0
+ 5 7 1 0
+ 6 7 2 0
+ 2 8 1 0
+ 3 9 1 0
+ 5 10 1 0
+ 6 11 1 0
+ 7 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91897-48-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 47 1 V2000
+ 1.0046 -0.1137 -0.5070 C 0 0 0
+ -0.1665 -0.8705 -0.6251 C 0 0 0
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+ -2.6153 -0.8412 -0.2437 C 0 0 0
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+ -4.7132 -1.0535 0.9323 C 0 0 0
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+ 21 43 1 0
+ 22 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+93-58-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.2378 0.0946 -0.0010 C 0 0 0
+ -1.2277 0.2803 -0.0002 C 0 0 0
+ 1.0852 1.2042 0.0003 C 0 0 0
+ 0.7819 -1.1915 0.0027 C 0 0 0
+ -2.0426 -0.7924 -0.0015 O 0 0 0
+ -1.6980 1.4003 0.0017 O 0 0 0
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+ 7 13 1 0
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+ 9 15 1 0
+ 9 16 1 0
+ 9 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91379-15-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 45 1 V2000
+ 2.8086 -0.2340 -0.3695 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+24684-41-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ 0.7070 0.7313 -0.0436 C 0 0 0
+ -0.1407 -0.3976 -0.0197 C 0 0 0
+ 2.0998 0.5476 -0.0616 C 0 0 0
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+ -2.0873 1.1333 -0.0023 C 0 0 0
+ -2.4833 -1.2636 0.0330 C 0 0 0
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+ -3.4733 1.3434 0.0198 C 0 0 0
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+ 16 32 1 0
+ 17 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+109-89-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.0000 -0.3487 0.0000 N 0 0 0
+ -1.1786 0.5282 0.0000 C 0 0 0
+ 1.1786 0.5282 0.0000 C 0 0 0
+ -2.4488 -0.3248 0.0000 C 0 0 0
+ 2.4488 -0.3248 0.0000 C 0 0 0
+ 0.0000 -1.4734 0.0000 H 0 0 0
+ -0.4096 1.3489 0.0000 H 0 0 0
+ -1.9071 1.3850 0.0000 H 0 0 0
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+ -3.0758 0.6089 0.0000 H 0 0 0
+ -3.3825 -0.9518 0.0000 H 0 0 0
+ -1.8218 -1.2585 0.0000 H 0 0 0
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+ 3.0758 0.6089 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 2 4 1 0
+ 3 5 1 0
+ 1 6 1 0
+ 2 7 1 0
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+ 3 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+614-45-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ 1.5235 0.2446 0.0343 C 0 0 0
+ 0.1788 0.8533 0.0927 C 0 0 0
+ 2.6543 1.0531 -0.0993 C 0 0 0
+ 1.6701 -1.1413 0.1181 C 0 0 0
+ -0.9099 0.0705 0.2216 O 0 0 0
+ 0.0548 2.0598 0.0246 O 0 0 0
+ 3.9068 0.4781 -0.1532 C 0 0 0
+ 2.9289 -1.7032 0.0628 C 0 0 0
+ -2.0475 0.5925 0.3667 O 0 0 0
+ 4.0444 -0.8967 -0.0754 C 0 0 0
+ -3.0039 -0.3709 -0.0796 C 0 0 0
+ -2.8744 -1.6443 0.7586 C 0 0 0
+ -4.4145 0.2008 0.0760 C 0 0 0
+ -2.7469 -0.7008 -1.5514 C 0 0 0
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+ -3.9021 -1.7488 0.0000 H 0 0 0
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+ 14 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+117-05-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ -0.2850 0.7517 0.3707 C 0 0 0
+ -1.4214 1.5760 0.2532 C 0 0 0
+ 0.9892 1.3276 0.3808 C 0 0 0
+ -0.4494 -0.7100 0.4758 C 0 0 0
+ -2.7691 0.9664 0.2413 C 0 0 0
+ -1.2672 2.9527 0.1492 C 0 0 0
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+ -4.2345 -2.4326 -0.4330 C 0 0 0
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+ 15 31 1 0
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+ 20 33 1 0
+ 22 34 1 0
+ 23 35 1 0
+ 24 36 1 0
+ 25 37 1 0
+ 26 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17024-19-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.2034 0.2306 -0.0028 C 0 0 0
+ -1.5356 -0.3802 -0.0015 C 0 0 0
+ -0.1032 1.6404 -0.0006 C 0 0 0
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+ -2.5020 1.8679 0.0035 C 0 0 0
+ -3.9486 -0.1100 0.0031 C 0 0 0
+ -2.9643 -2.2942 -0.0032 C 0 0 0
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+ 4.5017 -0.2242 0.0008 O 0 0 0
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+ 8 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+56-53-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 41 1 V2000
+ 0.4281 0.4825 -0.5525 C 0 0 0
+ -0.4139 -0.5603 -0.4673 C 0 0 0
+ 1.8606 0.2986 -0.2607 C 0 0 0
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+ 19 39 1 0
+ 20 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6755-13-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -0.4546 -0.0311 -0.0033 C 0 0 0
+ -1.6303 -0.6934 -0.0030 O 0 0 0
+ -0.7320 1.3202 -0.0001 C 0 0 0
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+ -4.0795 -0.1531 0.0008 N 0 3 0
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+ -4.4285 -1.3200 -0.0018 O 0 5 0
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+ 15 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+77-46-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 40 1 V2000
+ -0.0029 -1.8345 -0.0365 S 0 0 0
+ -1.4120 -0.7801 -0.1220 C 0 0 0
+ 1.4174 -0.8037 0.1214 C 0 0 0
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+ -3.1752 0.4131 0.9739 C 0 0 0
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+ -5.9504 1.2579 0.0714 C 0 0 0
+ 5.9366 1.2748 -0.0907 C 0 0 0
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+ 22 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+613-65-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 40 1 V2000
+ -3.8714 0.6871 -0.0021 C 0 0 0
+ -4.2947 -0.6667 -0.0017 C 0 0 0
+ -2.5008 0.9826 -0.0016 C 0 0 0
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+ 20 33 1 0
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+ 21 36 1 0
+ 21 37 1 0
+ 21 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96-34-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.6191 0.0827 -0.0007 C 0 0 0
+ -0.6026 0.9650 0.0016 C 0 0 0
+ 1.8438 0.6321 0.0005 O 0 0 0
+ 0.4962 -1.1193 0.0016 O 0 0 0
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+ 1 4 2 0
+ 2 5 1 0
+ 3 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 6 9 1 0
+ 6 10 1 0
+ 6 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+814-78-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.7892 -0.0655 -0.0016 C 0 0 0
+ -0.6696 0.0396 -0.0003 C 0 0 0
+ 1.6346 1.1820 -0.0008 C 0 0 0
+ 1.3717 -1.2663 0.0022 C 0 0 0
+ -1.3273 1.3955 0.0017 C 0 0 0
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+ 3 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+93673-33-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 38 1 V2000
+ -0.5106 0.5477 -0.1169 C 0 0 0
+ -1.7879 0.0153 -0.0976 C 0 0 0
+ -0.6458 2.0468 -0.2315 C 0 0 0
+ 0.5577 -0.3300 -0.0390 C 0 0 0
+ -2.8130 0.9563 -0.1856 C 0 0 0
+ -2.0576 -1.4102 0.0053 C 0 0 0
+ -2.1658 2.3168 -0.2763 C 0 0 0
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+ -4.8823 1.1924 0.0000 H 0 0 0
+ -1.1354 -3.3235 0.0000 H 0 0 0
+ -3.6596 -2.8277 0.0000 H 0 0 0
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+ 17 29 1 0
+ 18 30 1 0
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+ 20 32 1 0
+ 21 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+101-73-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ -0.3293 -0.7588 -0.0754 C 0 0 0
+ -1.6051 -1.3327 -0.1165 N 0 0 0
+ 0.2827 -0.5119 1.1469 C 0 0 0
+ 0.3280 -0.4411 -1.2566 C 0 0 0
+ -2.7391 -0.5198 -0.0479 C 0 0 0
+ 1.5413 0.0543 1.1865 C 0 0 0
+ 1.5870 0.1253 -1.2151 C 0 0 0
+ -3.9998 -1.0920 0.0707 C 0 0 0
+ -2.6086 0.8624 -0.0922 C 0 0 0
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+ -5.1185 -0.2856 0.1388 C 0 0 0
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+ -4.9854 1.0902 0.0890 C 0 0 0
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+ 17 33 1 0
+ 17 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+122-66-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 1.7347 0.2125 -0.4052 C 0 0 0
+ 0.5055 0.4849 -1.0100 N 0 0 0
+ 2.7380 1.1729 -0.4042 C 0 0 0
+ 1.9544 -1.0177 0.2019 C 0 0 0
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+ -1.7346 -0.2125 -0.4054 C 0 0 0
+ 4.1697 -0.3272 0.7931 C 0 0 0
+ -2.7380 -1.1729 -0.4045 C 0 0 0
+ -1.9545 1.0177 0.2016 C 0 0 0
+ -3.9524 -0.9002 0.1944 C 0 0 0
+ -3.1708 1.2838 0.7985 C 0 0 0
+ -4.1698 0.3272 0.7926 C 0 0 0
+ 0.2525 1.3874 0.0000 H 0 0 0
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+ -2.4868 -2.0759 0.0000 H 0 0 0
+ -1.2791 1.6676 0.0000 H 0 0 0
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+ -3.4246 2.1861 0.0000 H 0 0 0
+ -5.0607 0.6184 0.0000 H 0 0 0
+ 1 2 1 0
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+ 6 19 1 0
+ 7 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+25413-02-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 1.4653 -1.1539 -0.1080 C 0 0 0
+ 0.1022 -0.6169 -0.1072 N 0 0 0
+ 2.4520 -0.0199 -0.0016 C 0 0 0
+ -0.9514 -1.4527 -0.1945 C 0 0 0
+ 3.7695 -0.2761 0.0161 O 0 0 0
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+ -2.3535 -0.9002 -0.1937 C 0 0 0
+ -0.7712 -2.6494 -0.2738 O 0 0 0
+ 4.7203 0.8166 0.1187 C 0 0 0
+ -3.1254 -1.4700 0.9981 C 0 0 0
+ -2.2856 1.0596 -0.0540 Br 0 0 0
+ 6.1438 0.2557 0.1179 C 0 0 0
+ 0.9551 -2.1130 0.0000 H 0 0 0
+ 2.3604 -1.7695 0.0000 H 0 0 0
+ -0.0576 0.4576 0.0000 H 0 0 0
+ -3.3147 -0.3940 0.0000 H 0 0 0
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+ -3.7706 -0.5960 0.0000 H 0 0 0
+ -3.9994 -2.1152 0.0000 H 0 0 0
+ -2.4802 -2.3440 0.0000 H 0 0 0
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+ 9 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+39147-43-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 41 1 V2000
+ 0.0447 0.6349 -0.0050 C 0 0 0
+ 0.1505 -0.7769 -0.0037 C 0 0 0
+ 1.2677 1.4622 -0.0033 C 0 0 0
+ -1.1946 1.2548 -0.0022 C 0 0 0
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+ -4.7431 0.2654 0.0093 C 0 0 0
+ 3.9909 -2.6048 0.0066 C 0 0 0
+ -4.6365 -1.1284 -0.0118 C 0 0 0
+ -5.9760 0.8365 0.0126 O 0 0 0
+ -1.2590 2.2997 0.0000 H 0 0 0
+ -0.8923 -2.6166 0.0000 H 0 0 0
+ 0.2332 3.3164 0.0000 H 0 0 0
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+ -3.7404 2.1079 0.0000 H 0 0 0
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+ 4.9329 -3.0617 0.0000 H 0 0 0
+ -5.5090 -1.7071 0.0000 H 0 0 0
+ -6.9260 1.2765 0.0000 H 0 0 0
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+ 2 6 2 0
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+ 17 32 1 0
+ 18 33 1 0
+ 19 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+ 23 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+137-18-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.2248 0.7650 0.0016 C 0 0 0
+ -1.2154 -0.7121 0.0006 C 0 0 0
+ -0.0686 1.4424 0.0016 C 0 0 0
+ -2.5347 1.5101 -0.0036 C 0 0 0
+ 0.0686 -1.4424 -0.0005 C 0 0 0
+ -2.2632 -1.3260 0.0010 O 0 0 0
+ 1.2154 0.7121 0.0006 C 0 0 0
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+ 2.2632 1.3260 0.0002 O 0 0 0
+ 2.5347 -1.5101 -0.0015 C 0 0 0
+ -0.0757 2.5502 0.0000 H 0 0 0
+ -1.9869 2.4731 0.0000 H 0 0 0
+ -3.4977 2.0579 0.0000 H 0 0 0
+ -3.0825 0.5471 0.0000 H 0 0 0
+ 0.0757 -2.5502 0.0000 H 0 0 0
+ 1.9869 -2.4731 0.0000 H 0 0 0
+ 3.4977 -2.0579 0.0000 H 0 0 0
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+ 8 10 1 0
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+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 10 16 1 0
+ 10 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+120065-51-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ -0.4651 -0.1010 0.9594 C 0 0 0
+ -1.8059 -0.0651 1.6464 C 0 0 0
+ 0.2007 1.0779 0.6813 C 0 0 0
+ 0.1017 -1.3134 0.6125 C 0 0 0
+ -2.8986 0.0133 0.6114 C 0 0 0
+ 1.4308 1.0450 0.0511 C 0 0 0
+ 1.3315 -1.3462 -0.0175 C 0 0 0
+ -3.4505 -1.1460 0.1000 C 0 0 0
+ -3.3528 1.2451 0.1778 C 0 0 0
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+ -4.4529 -1.0740 -0.8495 C 0 0 0
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+ -4.9030 0.1573 -1.2872 C 0 0 0
+ 4.4449 -0.2822 0.0629 C 0 0 0
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+ -1.3502 -0.9364 0.0000 H 0 0 0
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+ -0.4372 -2.1358 0.0000 H 0 0 0
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+ -2.9557 -1.9956 0.0000 H 0 0 0
+ -2.7620 2.0311 0.0000 H 0 0 0
+ -5.0448 -1.8591 0.0000 H 0 0 0
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+ 11 26 1 0
+ 12 27 1 0
+ 13 28 1 0
+ 13 29 1 0
+ 14 30 1 0
+ 15 31 1 0
+ 16 32 1 0
+ 16 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+22506-53-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ -0.9710 0.5189 0.0215 C 0 0 0
+ -0.1521 -0.6919 -0.0149 C 0 0 0
+ -0.2327 1.5802 0.0513 C 0 0 0
+ -2.4285 0.4835 0.0170 C 0 0 0
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+ -3.0643 1.6299 0.0513 C 0 0 0
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+ -2.2532 -1.9092 -0.0471 C 0 0 0
+ 2.4276 1.9160 0.0568 C 0 0 0
+ -2.2679 2.8763 0.0906 C 0 0 0
+ -4.3936 -0.9955 -0.0330 N 0 3 0
+ 3.6471 -0.1679 -0.0081 C 0 0 0
+ 3.5897 1.3034 0.0351 C 0 0 0
+ -4.9249 -1.7992 0.7122 O 0 0 0
+ -5.0734 -0.3201 -0.7848 O 0 5 0
+ 4.8448 -0.8011 -0.0302 N 0 3 0
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+ 4.8898 -2.0177 -0.0670 O 0 5 0
+ -0.2450 -2.7012 0.0000 H 0 0 0
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+ 10 25 1 0
+ 11 26 1 0
+ 12 27 1 0
+ 13 28 1 0
+ 14 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+21626-89-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ 0.0012 0.7053 -0.5976 N 0 0 0
+ -0.0016 -0.6978 -0.6031 N 0 0 0
+ 1.1376 1.3667 -0.2936 C 0 0 0
+ -1.2232 1.4390 -0.9265 C 0 0 0
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+ -2.3417 -0.5841 0.0628 C 0 0 0
+ -1.1660 -2.5774 -0.3189 O 0 0 0
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+ -3.5126 1.5136 0.0924 C 0 0 0
+ -3.4216 -1.2003 0.6927 C 0 0 0
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+ -4.5834 0.8977 0.7167 C 0 0 0
+ -4.5345 -0.4551 1.0268 C 0 0 0
+ 4.5757 -0.9075 0.7259 C 0 0 0
+ -0.5663 2.1990 0.0000 H 0 0 0
+ -1.8589 2.2168 0.0000 H 0 0 0
+ 0.5657 -2.1886 0.0000 H 0 0 0
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+ -3.4831 2.5177 0.0000 H 0 0 0
+ -3.4575 -2.2042 0.0000 H 0 0 0
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+ -5.4619 1.3849 0.0000 H 0 0 0
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+ 18 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95-54-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.5252 0.6974 0.0018 C 0 0 0
+ -0.5252 -0.6974 0.0004 C 0 0 0
+ 0.6780 1.3866 0.0017 C 0 0 0
+ -1.7366 1.3995 -0.0025 N 0 0 0
+ 0.6780 -1.3866 -0.0011 C 0 0 0
+ -1.7366 -1.3995 0.0010 N 0 0 0
+ 1.8731 0.6913 0.0001 C 0 0 0
+ 1.8731 -0.6913 -0.0013 C 0 0 0
+ 0.6815 2.4266 0.0000 H 0 0 0
+ -1.7349 2.4395 0.0000 H 0 0 0
+ -2.6381 0.8810 0.0000 H 0 0 0
+ 0.6815 -2.4266 0.0000 H 0 0 0
+ -2.6381 -0.8810 0.0000 H 0 0 0
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+ 3 9 1 0
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+ 4 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2157-01-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 35 1 V2000
+ -2.2642 -0.2437 0.0000 O 0 0 0
+ -3.4758 0.3471 0.0000 C 0 0 0
+ -1.0605 0.5683 0.0000 C 0 0 0
+ -4.6940 -0.4747 0.0000 C 0 0 0
+ -3.5606 1.5595 0.0000 O 0 0 0
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+ -1.8056 1.4409 0.0000 H 0 0 0
+ -0.6138 -1.1813 0.0000 H 0 0 0
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+ -5.7334 -2.0581 0.0000 H 0 0 0
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+ -3.4442 -1.8979 0.0000 H 0 0 0
+ -5.9703 1.2532 0.0000 H 0 0 0
+ -6.8414 -0.5331 0.0000 H 0 0 0
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+ 3.4120 -1.2699 0.0000 H 0 0 0
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+ 3.1902 1.3309 0.0000 H 0 0 0
+ 4.3819 -1.2912 0.0000 H 0 0 0
+ 5.9098 -1.3249 0.0000 H 0 0 0
+ 7.2159 1.2423 0.0000 H 0 0 0
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+ 1 3 1 0
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+ 13 33 1 0
+ 14 34 1 0
+ 14 35 1 0
+ 14 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3096-64-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.6526 0.0202 0.0022 C 0 0 0
+ -0.3030 -1.3244 0.0007 C 0 0 0
+ 0.3393 0.9925 0.0019 C 0 0 0
+ -1.9985 0.3935 -0.0020 N 0 0 0
+ 1.0286 -1.6899 -0.0010 C 0 0 0
+ -1.3758 -2.3827 0.0004 C 0 0 0
+ 1.6694 0.6198 0.0003 C 0 0 0
+ -2.3530 1.7644 -0.0005 O 0 0 0
+ 2.0138 -0.7192 -0.0012 C 0 0 0
+ 2.7463 1.6740 -0.0005 C 0 0 0
+ 0.0804 2.0017 0.0000 H 0 0 0
+ -2.7416 -0.3367 0.0000 H 0 0 0
+ 1.2915 -2.6980 0.0000 H 0 0 0
+ -2.1075 -1.6410 0.0000 H 0 0 0
+ -2.1175 -3.1144 0.0000 H 0 0 0
+ -0.6441 -3.1244 0.0000 H 0 0 0
+ -2.6138 2.7731 0.0000 H 0 0 0
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+ 3.4751 0.9295 0.0000 H 0 0 0
+ 3.4908 2.4028 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 6 15 1 0
+ 6 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105-48-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ 0.0983 0.1068 -0.0127 C 0 0 0
+ -1.1290 0.5907 0.2350 O 0 0 0
+ 1.3144 0.8517 0.4745 C 0 0 0
+ 0.2279 -0.9285 -0.6219 O 0 0 0
+ -2.3007 -0.1270 -0.2344 C 0 0 0
+ 2.8021 -0.0439 -0.0107 Cl 0 0 0
+ -2.7544 -1.1193 0.8382 C 0 0 0
+ -3.4280 0.8676 -0.5186 C 0 0 0
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+ -1.5294 -0.8104 0.0000 H 0 0 0
+ -3.6916 -0.6908 0.0000 H 0 0 0
+ -3.1829 -2.0565 0.0000 H 0 0 0
+ -1.8172 -1.5478 0.0000 H 0 0 0
+ -2.7462 1.6404 0.0000 H 0 0 0
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+ 3 10 1 0
+ 5 11 1 0
+ 7 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+25870-67-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ -2.4453 -0.9086 -0.0048 C 0 0 0
+ -3.6667 -1.5845 -0.0046 C 0 0 0
+ -2.4272 0.4876 -0.0026 C 0 0 0
+ -1.1761 -1.6680 -0.0013 C 0 0 0
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+ -3.6143 1.1896 -0.0002 C 0 0 0
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+ -1.1950 -2.8851 0.0019 O 0 0 0
+ -4.8218 0.5132 0.0000 C 0 0 0
+ 1.2606 -1.6502 0.0017 C 0 0 0
+ -6.0920 1.2732 0.0026 N 0 3 0
+ 2.5458 -0.9346 0.0014 C 0 0 0
+ -6.0731 2.4910 0.0046 O 0 0 0
+ -7.1562 0.6806 0.0029 O 0 5 0
+ 3.7484 -1.6491 0.0047 C 0 0 0
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+ 3.7804 1.1275 -0.0082 C 0 0 0
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+ 6.2594 1.1331 0.0012 N 0 3 0
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+ 7.3047 0.5078 0.0045 O 0 5 0
+ -3.6869 -2.6222 0.0000 H 0 0 0
+ -1.5223 0.9960 0.0000 H 0 0 0
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+ 5 25 1 0
+ 6 26 1 0
+ 7 27 1 0
+ 10 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+26266-68-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ -0.8490 0.0457 0.4643 C 0 0 0
+ 0.4550 0.0435 -0.2913 C 0 0 0
+ -1.2920 1.4889 0.7126 C 0 0 0
+ -1.8996 -0.6701 -0.3450 C 0 0 0
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+ 3.8856 0.2049 0.2993 C 0 0 0
+ -0.5667 -0.8727 0.0000 H 0 0 0
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+ -2.6352 -0.0520 0.0000 H 0 0 0
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+ 6 16 1 0
+ 6 17 1 0
+ 6 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+17369-59-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -0.4323 0.6614 0.0800 C 0 0 0
+ -1.2213 -0.5024 -0.0351 C 0 0 0
+ 0.9632 0.1958 0.1822 C 0 0 0
+ -1.0408 1.9100 0.0823 C 0 0 0
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+ -2.6037 -0.3892 -0.1503 C 0 0 0
+ 0.9657 -1.1592 0.1281 O 0 0 0
+ 2.0396 0.9748 0.3061 C 0 0 0
+ -2.4145 2.0026 -0.0281 C 0 0 0
+ -0.5912 -2.8095 -0.0730 O 0 0 0
+ -3.1900 0.8603 -0.1510 C 0 0 0
+ 3.4106 0.3562 0.4002 C 0 0 0
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+ -0.4628 2.7690 0.0000 H 0 0 0
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+ -2.8681 2.9333 0.0000 H 0 0 0
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+ 8 16 1 0
+ 9 17 1 0
+ 11 18 1 0
+ 12 19 1 0
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+ 13 21 1 0
+ 13 22 1 0
+ 13 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+842-07-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ 1.9418 -0.4418 -0.0547 C 0 0 0
+ 0.8202 0.4825 -0.2186 C 0 0 0
+ 3.2473 0.0858 0.0952 C 0 0 0
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+ -2.6773 0.0379 0.2030 C 0 0 0
+ -3.7137 0.5660 0.9777 C 0 0 0
+ -2.9525 -0.9677 -0.7282 C 0 0 0
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+ -4.2417 -1.4350 -0.8723 C 0 0 0
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+ -0.7127 3.4033 0.0000 H 0 0 0
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+ -3.6548 1.5858 0.0000 H 0 0 0
+ -2.2017 -1.6603 0.0000 H 0 0 0
+ -5.7550 0.7746 0.0000 H 0 0 0
+ -4.3064 -2.4544 0.0000 H 0 0 0
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+ 18 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+103748-25-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.3481 0.6812 -0.0045 C 0 0 0
+ 0.7658 -0.6596 -0.0018 C 0 0 0
+ 1.4692 1.4495 -0.0029 N 0 0 0
+ -1.0175 0.9764 -0.0030 C 0 0 0
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+ 9 16 1 0
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+ 10 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1892-54-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.9571 -0.3659 -0.0012 C 0 0 0
+ -0.4815 -0.0837 -0.0004 C 0 0 0
+ 1.8619 0.7199 -0.0010 C 0 0 0
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+ 15 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+85-83-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 52 1 V2000
+ 4.5763 0.9243 -0.0194 C 0 0 0
+ 3.8026 -0.2488 0.3877 C 0 0 0
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+ -4.3098 0.3200 0.1092 N 0 0 0
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+ -6.3093 1.5764 0.5124 C 0 0 0
+ -6.4346 -0.6436 -0.4359 C 0 0 0
+ -7.6847 1.6659 0.4638 C 0 0 0
+ -5.4959 2.7264 1.0479 C 0 0 0
+ -7.8088 -0.5394 -0.4782 C 0 0 0
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+ 28 48 1 0
+ 29 49 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-86-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.4372 -0.0735 0.0000 C 0 0 0
+ -1.0333 -0.0088 0.0000 C 0 0 0
+ 0.9151 -0.8165 1.2492 C 0 0 0
+ 0.9151 -0.8165 -1.2492 C 0 0 0
+ 0.9723 1.2515 0.0000 O 0 0 0
+ -2.1682 0.0411 0.0000 N 0 0 0
+ 0.1985 -1.2774 0.0000 H 0 0 0
+ 1.3760 -1.5331 0.0000 H 0 0 0
+ 1.6317 -0.3556 0.0000 H 0 0 0
+ 0.1985 -1.2774 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
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+ 2 6 3 0
+ 3 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+94-74-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -0.2048 -0.3229 0.0036 C 0 0 0
+ 0.7224 -1.3545 0.0020 C 0 0 0
+ 0.2272 0.9955 0.0033 C 0 0 0
+ -1.5347 -0.6033 -0.0001 O 0 0 0
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+ -2.2211 0.6501 0.0028 C 0 0 0
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+ -4.1369 -0.7215 -0.0058 O 0 0 0
+ -0.4651 1.7687 0.0000 H 0 0 0
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+ 8 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+86247-86-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 44 1 V2000
+ -2.2747 0.0603 -0.0905 C 0 0 0
+ -3.3069 0.9708 0.0030 C 0 0 0
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+ 17 36 1 0
+ 18 37 1 0
+ 19 38 1 0
+ 19 39 1 0
+ 19 40 1 0
+ 20 41 1 0
+ 20 42 1 0
+ 20 43 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+75586-70-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -2.3976 0.6215 -0.1411 C 0 0 0
+ -3.1405 -0.4252 0.4616 C 0 0 0
+ -1.1126 0.4024 -0.5678 N 0 3 0
+ -2.9821 1.8731 -0.2901 C 0 0 0
+ -2.5594 -1.6877 0.6212 C 0 0 0
+ -4.4619 -0.1853 0.8958 C 0 0 0
+ -0.5266 -0.8283 -0.4191 C 0 0 0
+ -0.3588 1.4942 -1.1890 C 0 0 0
+ -4.2788 2.0852 0.1495 C 0 0 0
+ -1.2415 -1.8927 0.1772 C 0 0 0
+ -5.0139 1.0444 0.7345 C 0 0 0
+ 0.7800 -1.0447 -0.8554 C 0 0 0
+ -4.8590 3.3355 -0.0008 N 0 0 0
+ -0.6247 -3.1496 0.3219 C 0 0 0
+ 1.3575 -2.2839 -0.7015 C 0 0 0
+ 0.6531 -3.3303 -0.1135 C 0 0 0
+ 10.7603 1.1346 0.3426 Cl 0 0 0
+ -2.3799 2.6685 0.0000 H 0 0 0
+ -3.1607 -2.4838 0.0000 H 0 0 0
+ -5.0769 -0.9709 0.0000 H 0 0 0
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+ 0.2080 2.3152 0.0000 H 0 0 0
+ -1.1798 2.0610 0.0000 H 0 0 0
+ -6.0069 1.1405 0.0000 H 0 0 0
+ 1.3833 -0.2501 0.0000 H 0 0 0
+ -4.2852 4.1517 0.0000 H 0 0 0
+ -5.8527 3.4243 0.0000 H 0 0 0
+ -1.2105 -3.9572 0.0000 H 0 0 0
+ 2.3521 -2.3618 0.0000 H 0 0 0
+ 1.0589 -4.2417 0.0000 H 0 0 0
+ 11.7580 1.1346 0.0000 H 0 0 0
+ 1 2 2 0
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+ 2 5 1 0
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+ 11 24 1 0
+ 12 25 1 0
+ 13 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+645-45-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 1.5341 -0.3944 0.0058 C 0 0 0
+ 0.1242 -0.9264 0.0134 C 0 0 0
+ 2.1807 -0.1331 1.1991 C 0 0 0
+ 2.1830 -0.1729 -1.1948 C 0 0 0
+ -0.8622 0.2430 -0.0035 C 0 0 0
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+ -2.2722 -0.2891 0.0041 C 0 0 0
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+ -2.4679 -1.4807 0.0213 O 0 0 0
+ -3.6151 0.8109 -0.0117 Cl 0 0 0
+ -0.7386 -1.5009 0.0000 H 0 0 0
+ 0.5975 -1.8487 0.0000 H 0 0 0
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+ -1.3355 1.1652 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
+ 4 7 2 0
+ 5 8 1 0
+ 6 9 2 0
+ 8 10 2 0
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+ 7 9 1 0
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+ 2 13 1 0
+ 3 14 1 0
+ 4 15 1 0
+ 5 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5134-49-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 3.1935 0.5998 0.0018 C 0 0 0
+ 2.2981 -0.4755 0.0002 C 0 0 0
+ 4.5845 0.3239 0.0012 C 0 0 0
+ 3.0718 1.9378 -0.0013 N 0 0 0
+ 0.9481 -0.2633 0.0003 N 0 0 0
+ 2.8040 -1.7332 -0.0019 N 0 0 0
+ 5.1976 1.5057 0.0030 N 0 0 0
+ 5.0005 -0.9567 -0.0013 N 0 0 0
+ 4.2788 2.4619 0.0026 C 0 0 0
+ 0.0274 -1.4028 -0.0014 C 0 0 0
+ 4.1462 -1.9389 -0.0024 C 0 0 0
+ -1.3935 -0.9006 -0.0009 C 0 0 0
+ -2.0448 -0.6687 -1.1977 C 0 0 0
+ -2.0473 -0.6773 1.1966 C 0 0 0
+ -3.3484 -0.2079 -1.1973 C 0 0 0
+ -3.3504 -0.2167 1.1970 C 0 0 0
+ -4.0001 0.0208 -0.0001 C 0 0 0
+ -5.3957 0.5140 0.0004 N 0 3 0
+ -5.9700 0.7156 1.0554 O 0 0 0
+ -5.9697 0.7184 -1.0543 O 0 5 0
+ 0.5855 0.6780 0.0000 H 0 0 0
+ 2.1774 -2.5237 0.0000 H 0 0 0
+ 4.4771 3.4510 0.0000 H 0 0 0
+ -0.4141 -2.3098 0.0000 H 0 0 0
+ 0.8787 -1.9440 0.0000 H 0 0 0
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+ -1.7075 0.2820 0.0000 H 0 0 0
+ -2.3784 -1.6302 0.0000 H 0 0 0
+ -3.0133 0.7436 0.0000 H 0 0 0
+ -3.6917 -1.1660 0.0000 H 0 0 0
+ 1 2 2 0
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+ 9 23 1 0
+ 10 24 1 0
+ 10 25 1 0
+ 11 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+93285-74-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 47 1 V2000
+ 0.1387 0.1387 0.0033 C 0 0 0
+ -1.2419 -0.0148 -0.0011 C 0 0 0
+ 0.4852 1.5527 0.0075 C 0 0 0
+ 1.0726 -0.8992 -0.0015 C 0 0 0
+ -1.8046 1.3291 0.0006 C 0 0 0
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+ 0.6010 -2.2019 -0.0114 C 0 0 0
+ -3.2712 1.6922 -0.0012 C 0 0 0
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+ -1.0215 3.7433 0.0053 C 0 0 0
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+ -3.4151 3.1580 0.4210 C 0 0 0
+ -1.2840 -3.7445 -0.0135 C 0 0 0
+ -3.5309 -2.9108 -0.0188 C 0 0 0
+ -2.4684 4.0235 -0.4151 C 0 0 0
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+ -3.4071 0.6459 0.0000 H 0 0 0
+ -3.7919 -0.8277 0.0000 H 0 0 0
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+ -0.9391 4.7952 0.0000 H 0 0 0
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+ -4.4193 2.8340 0.0000 H 0 0 0
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+ -2.0534 4.9936 0.0000 H 0 0 0
+ -3.3289 4.6342 0.0000 H 0 0 0
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+ -2.9844 -4.9615 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 23 41 1 0
+ 24 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-24-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 1.1651 0.1020 -0.0012 C 0 0 0
+ 0.0000 0.7747 0.0002 O 0 0 0
+ 2.4702 0.8555 -0.0007 C 0 0 0
+ 1.1651 -1.1061 0.0022 O 0 0 0
+ -1.1651 0.1020 -0.0002 C 0 0 0
+ -2.4702 0.8555 0.0013 C 0 0 0
+ -1.1651 -1.1061 -0.0018 O 0 0 0
+ 2.9747 -0.0183 0.0000 H 0 0 0
+ 3.3440 1.3600 0.0000 H 0 0 0
+ 1.9657 1.7293 0.0000 H 0 0 0
+ -1.9657 1.7293 0.0000 H 0 0 0
+ -3.3440 1.3600 0.0000 H 0 0 0
+ -2.9747 -0.0183 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 5 6 1 0
+ 5 7 2 0
+ 3 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+630-17-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ 1.6360 0.0000 0.0000 C 0 0 0
+ 0.4692 -0.8003 -0.5822 C 0 0 0
+ 1.5584 -0.0234 1.5279 C 0 0 0
+ 2.9580 -0.6228 -0.4531 C 0 0 0
+ 1.5584 1.4465 -0.4925 C 0 0 0
+ -1.2295 0.0000 0.0000 Br 0 0 0
+ -0.1592 -1.6866 0.0000 H 0 0 0
+ 1.2314 -1.5745 0.0000 H 0 0 0
+ 1.2447 1.0168 0.0000 H 0 0 0
+ 0.5182 -0.3371 0.0000 H 0 0 0
+ 1.8721 -1.0636 0.0000 H 0 0 0
+ 2.4950 -1.6056 0.0000 H 0 0 0
+ 3.9408 -1.0858 0.0000 H 0 0 0
+ 3.4210 0.3600 0.0000 H 0 0 0
+ 2.6433 1.5047 0.0000 H 0 0 0
+ 1.5002 2.5314 0.0000 H 0 0 0
+ 0.4735 1.3883 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 5 1 0
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+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+ 5 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2702-72-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ -1.3103 -0.2057 0.0507 C 0 0 0
+ -2.2341 0.7714 -0.2937 C 0 0 0
+ -0.0495 0.1612 0.4972 C 0 0 0
+ -1.6429 -1.5205 -0.0442 O 0 0 0
+ -1.8954 2.1079 -0.1909 C 0 0 0
+ -3.8133 0.3158 -0.8524 Cl 0 0 0
+ 0.2848 1.4978 0.5984 C 0 0 0
+ -0.4987 -2.2672 0.3743 C 0 0 0
+ -0.6370 2.4710 0.2548 C 0 0 0
+ -0.8030 -3.7408 0.2922 C 0 0 0
+ -0.2137 4.1497 0.3825 Cl 0 0 0
+ -1.9020 -4.1181 -0.0906 O 0 0 0
+ 0.0490 -4.5600 0.6085 O 0 0 0
+ 12.3740 -0.2036 -0.4320 Na 0 3 0
+ 0.6833 -0.5442 0.0000 H 0 0 0
+ -2.6263 2.8153 0.0000 H 0 0 0
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+ 0.4641 -2.5954 0.0000 H 0 0 0
+ -0.0532 -1.3528 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 3 15 1 0
+ 5 16 1 0
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+ 8 18 1 0
+ 8 19 1 0
+ 13 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1229-55-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 37 1 V2000
+ 2.4265 -0.4185 0.0091 C 0 0 0
+ 1.2495 0.3474 -0.3992 C 0 0 0
+ 3.6626 0.2552 0.1616 C 0 0 0
+ 2.3530 -1.7942 0.2556 C 0 0 0
+ 0.0443 -0.2617 -0.5564 N 0 0 0
+ 1.3910 1.7191 -0.6236 C 0 0 0
+ 3.7332 1.6387 -0.0805 C 0 0 0
+ 4.7975 -0.4747 0.5537 C 0 0 0
+ 3.4740 -2.4719 0.6344 C 0 0 0
+ -1.0098 0.2436 -0.0110 N 0 0 0
+ 2.6300 2.3364 -0.4599 C 0 0 0
+ 0.3160 2.4547 -1.0036 O 0 0 0
+ 4.6923 -1.8136 0.7802 C 0 0 0
+ -2.2197 -0.3679 -0.1688 C 0 0 0
+ -3.3688 0.1781 0.4224 C 0 0 0
+ -2.3224 -1.5389 -0.9254 C 0 0 0
+ -4.5918 -0.4509 0.2552 C 0 0 0
+ -3.2826 1.3176 1.1557 O 0 0 0
+ -3.5476 -2.1509 -1.0810 C 0 0 0
+ -4.6784 -1.6109 -0.4909 C 0 0 0
+ -4.6026 1.6131 1.6164 C 0 0 0
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+ -0.5198 3.0266 0.0000 H 0 0 0
+ 5.5412 -2.3660 0.0000 H 0 0 0
+ -1.4851 -2.1087 0.0000 H 0 0 0
+ -5.4361 0.1085 0.0000 H 0 0 0
+ -3.5386 -3.1636 0.0000 H 0 0 0
+ -5.5546 -2.1189 0.0000 H 0 0 0
+ -4.3814 2.6014 0.0000 H 0 0 0
+ -5.5909 1.8343 0.0000 H 0 0 0
+ -4.8238 0.6248 0.0000 H 0 0 0
+ 1 2 2 0
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+ 17 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+ 21 33 1 0
+ 21 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+60719-84-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ 0.0425 -0.1668 -0.0436 C 0 0 0
+ -1.4362 -0.0565 -0.0183 C 0 0 0
+ 0.8425 0.9621 0.2427 C 0 0 0
+ 0.6348 -1.3599 -0.3377 C 0 0 0
+ -2.1999 -0.8373 0.8549 C 0 0 0
+ -2.1043 0.8350 -0.8628 C 0 0 0
+ 2.2018 0.8376 0.2142 C 0 0 0
+ 1.9871 -1.4739 -0.3636 N 0 0 0
+ -3.5724 -0.7032 0.8458 C 0 0 0
+ -3.4808 0.9058 -0.8069 C 0 0 0
+ 2.7755 -0.4151 -0.1004 C 0 0 0
+ 3.0192 1.9401 0.4934 N 0 0 0
+ -4.1646 0.1469 0.0283 N 0 0 0
+ 3.9893 -0.5382 -0.1294 O 0 0 0
+ 0.4168 1.8866 0.0000 H 0 0 0
+ 0.0626 -2.2016 0.0000 H 0 0 0
+ -1.8513 -1.7936 0.0000 H 0 0 0
+ -1.6257 1.7333 0.0000 H 0 0 0
+ 2.4052 -2.4019 0.0000 H 0 0 0
+ -4.0868 -1.5815 0.0000 H 0 0 0
+ -3.8706 1.8460 0.0000 H 0 0 0
+ 4.0304 1.8239 0.0000 H 0 0 0
+ 2.6142 2.8739 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 6 18 1 0
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+ 9 20 1 0
+ 10 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+89-58-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.3022 0.0996 0.0076 C 0 0 0
+ -0.0222 -1.2504 -0.0891 C 0 0 0
+ 0.7303 1.0161 0.0821 C 0 0 0
+ -1.7073 0.5646 0.0253 N 0 3 0
+ 1.2903 -1.6843 -0.1114 C 0 0 0
+ -1.1476 -2.2494 -0.1697 C 0 0 0
+ 2.0424 0.5823 0.0599 C 0 0 0
+ -2.1479 1.2074 -0.9108 O 0 0 0
+ -2.4230 0.3045 0.9760 O 0 5 0
+ 2.3224 -0.7681 -0.0374 C 0 0 0
+ 3.1677 1.5813 0.1416 C 0 0 0
+ 0.5212 2.0302 0.0000 H 0 0 0
+ 1.4994 -2.6984 0.0000 H 0 0 0
+ -1.8350 -1.4750 0.0000 H 0 0 0
+ -1.9220 -2.9368 0.0000 H 0 0 0
+ -0.4602 -3.0238 0.0000 H 0 0 0
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+ 3.8551 0.8070 0.0000 H 0 0 0
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+ 2.4803 2.3556 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
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+ 5 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 10 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+25637-99-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 36 1 V2000
+ -2.2162 0.6753 0.3595 C 0 0 0
+ -2.2162 -0.6752 -0.3595 C 0 0 0
+ -1.5696 1.7314 -0.5391 C 0 0 0
+ -4.0666 1.2027 0.7634 Br 0 0 0
+ -1.5696 -1.7313 0.5391 C 0 0 0
+ -4.0666 -1.2025 -0.7634 Br 0 0 0
+ -0.4495 2.4371 0.2279 C 0 0 0
+ -0.4496 -2.4371 -0.2279 C 0 0 0
+ 0.8438 2.3762 -0.5873 C 0 0 0
+ 0.8437 -2.3762 0.5873 C 0 0 0
+ 1.9638 1.7921 0.2761 C 0 0 0
+ 0.5706 1.2359 -2.1654 Br 0 0 0
+ 1.9637 -1.7922 -0.2761 C 0 0 0
+ 0.5705 -1.2359 2.1654 Br 0 0 0
+ 2.6105 0.6144 -0.4557 C 0 0 0
+ 3.3184 3.1759 0.6161 Br 0 0 0
+ 2.6104 -0.6145 0.4557 C 0 0 0
+ 3.3182 -3.1760 -0.6161 Br 0 0 0
+ -1.2710 0.4089 0.0000 H 0 0 0
+ -1.2710 -0.4088 0.0000 H 0 0 0
+ -1.7567 2.6954 0.0000 H 0 0 0
+ -2.5359 1.9061 0.0000 H 0 0 0
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+ 11 31 1 0
+ 13 32 1 0
+ 15 33 1 0
+ 15 34 1 0
+ 17 35 1 0
+ 17 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+128-37-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 40 1 V2000
+ 1.2007 -0.1566 -0.0028 C 0 0 0
+ 0.0002 0.5383 -0.0007 C 0 0 0
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+ 1.1979 -1.5382 -0.0013 C 0 0 0
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+ -3.6219 1.3828 0.0000 H 0 0 0
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+ 15 35 1 0
+ 15 36 1 0
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+ 16 38 1 0
+ 16 39 1 0
+ 16 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91-13-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.0563 -0.3492 -0.9858 C 0 0 0
+ -2.5612 -0.9166 0.1449 Br 0 0 0
+ -0.5050 0.9553 -0.4707 C 0 0 0
+ 0.5051 0.9543 0.4727 C 0 0 0
+ -1.0057 2.1532 -0.9460 C 0 0 0
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+ -0.5001 3.3496 -0.4736 C 0 0 0
+ 2.5595 -0.9189 -0.1452 Br 0 0 0
+ 0.5067 3.3486 0.4740 C 0 0 0
+ -0.9521 -1.3182 0.0000 H 0 0 0
+ -0.0922 -0.4913 0.0000 H 0 0 0
+ -1.9803 2.1551 0.0000 H 0 0 0
+ 0.0909 -0.4928 0.0000 H 0 0 0
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+ 1 11 1 0
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+ 6 14 1 0
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+ 7 16 1 0
+ 8 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+107-44-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.8534 -0.0887 0.0435 P 0 0 0
+ -0.5475 -0.1960 0.8297 O 0 0 0
+ 2.2273 -0.3638 1.2097 C 0 0 0
+ 0.8998 -1.1129 -1.0239 O 0 0 0
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+ -2.4873 -1.2021 -0.2025 C 0 0 0
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+ -0.9892 0.9004 0.0000 H 0 0 0
+ -3.3351 -0.5763 0.0000 H 0 0 0
+ -3.1131 -2.0499 0.0000 H 0 0 0
+ -1.6395 -1.8279 0.0000 H 0 0 0
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+ -2.9954 2.1212 0.0000 H 0 0 0
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+ 6 12 1 0
+ 7 13 1 0
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+ 8 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6217-22-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 29 1 V2000
+ 0.6536 -0.5089 -0.0024 C 0 0 0
+ -0.6536 -0.5089 -0.0017 C 0 0 0
+ 1.4372 0.7393 -0.0015 C 0 0 0
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+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 16 25 1 0
+ 18 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+159092-85-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.4059 1.4070 -0.0118 C 0 0 0
+ 0.0182 -0.0066 0.0021 C 0 0 0
+ 1.7807 1.7336 -0.0248 C 0 0 0
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+ -1.6395 -1.7257 0.0290 C 0 0 0
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+ -0.8566 4.4917 0.0000 H 0 0 0
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+ 14 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+85431-61-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 43 1 V2000
+ 1.0776 0.4773 0.7469 C 0 0 0
+ 0.0612 -0.6778 0.6911 C 0 0 0
+ 2.5674 0.1631 0.8976 C 0 0 0
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+ 19 39 1 0
+ 20 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4164-28-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.7895 0.0000 -0.0016 N 0 0 0
+ -0.6115 0.0000 -0.0003 N 0 3 0
+ 1.5221 1.2687 -0.0007 C 0 0 0
+ 1.5220 -1.2687 0.0022 C 0 0 0
+ -1.2204 1.0548 0.0016 O 0 0 0
+ -1.2205 -1.0548 -0.0010 O 0 5 0
+ 2.4320 0.7433 0.0000 H 0 0 0
+ 2.0475 2.1786 0.0000 H 0 0 0
+ 0.6122 1.7941 0.0000 H 0 0 0
+ 0.6120 -1.7941 0.0000 H 0 0 0
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+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+25103-58-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 38 1 V2000
+ 1.5570 0.5546 0.9355 C 0 0 0
+ 0.0438 0.6112 0.7165 C 0 0 0
+ 2.1738 -0.4628 -0.0264 C 0 0 0
+ -0.5019 -0.8092 0.5568 C 0 0 0
+ -0.6211 1.2806 1.9209 C 0 0 0
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+ -2.6557 0.4536 0.4629 C 0 0 0
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+ -1.7652 1.0185 0.0000 H 0 0 0
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+ -3.5462 -0.1113 0.0000 H 0 0 0
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+ -0.9703 0.0924 0.0000 H 0 0 0
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+ -3.5618 -1.4945 0.0000 H 0 0 0
+ -3.1975 -2.9408 0.0000 H 0 0 0
+ -1.7512 -2.5765 0.0000 H 0 0 0
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+ 13 37 1 0
+ 13 38 1 0
+ 13 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100-27-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -1.4150 0.0001 0.0546 C 0 0 0
+ -0.7309 -1.1972 0.1554 C 0 0 0
+ -0.7311 1.1971 0.1531 C 0 0 0
+ -2.8788 -0.0001 -0.1651 N 0 3 0
+ 0.6367 -1.1970 0.3548 C 0 0 0
+ 0.6370 1.1973 0.3526 C 0 0 0
+ -3.4814 1.0546 -0.2540 O 0 0 0
+ -3.4807 -1.0550 -0.2570 O 0 5 0
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+ 3.5244 -0.0005 -0.6838 C 0 0 0
+ 4.9385 -0.0003 -0.4781 O 0 0 0
+ -1.2498 -2.0915 0.0000 H 0 0 0
+ -1.2501 2.0913 0.0000 H 0 0 0
+ 1.1557 -2.0912 0.0000 H 0 0 0
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+ 11 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+24085-06-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 32 1 V2000
+ -0.0656 -0.0971 -0.2922 C 0 0 0
+ 0.0043 -1.4673 -0.5170 C 0 0 0
+ 1.0844 0.6257 -0.0691 C 0 0 0
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+ -2.2708 2.8387 -0.0017 C 0 0 0
+ -2.9966 -3.5933 0.0474 C 0 0 0
+ -1.4355 -2.4960 1.4297 O 0 0 0
+ 4.8915 0.0464 0.1679 C 0 0 0
+ 3.4980 1.9409 0.3641 O 0 0 0
+ -2.0729 4.3087 0.2648 C 0 0 0
+ -3.3831 2.4012 -0.1789 O 0 0 0
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+ -1.9351 5.3321 0.0000 H 0 0 0
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+ 13 25 1 0
+ 13 26 1 0
+ 15 27 1 0
+ 15 28 1 0
+ 15 29 1 0
+ 17 30 1 0
+ 17 31 1 0
+ 17 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96918-24-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 33 1 V2000
+ -0.1257 -0.1976 -0.0016 C 0 0 0
+ -1.5105 0.0482 -0.0010 C 0 0 0
+ 0.7706 0.8927 -0.0004 C 0 0 0
+ 0.3584 -1.5285 0.0026 C 0 0 0
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+ -0.5555 -2.6119 0.0068 C 0 0 0
+ -1.0669 2.4482 0.0013 C 0 0 0
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+ -1.8908 -2.3991 -0.0040 C 0 0 0
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+ -0.1881 -3.5998 0.0000 H 0 0 0
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+ 10 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
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+ 17 28 1 0
+ 19 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+131-17-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 32 1 V2000
+ 0.6964 -1.0552 -0.3272 C 0 0 0
+ -0.6696 -0.9107 -0.0192 C 0 0 0
+ 1.5101 0.1297 -0.6733 C 0 0 0
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+ -2.2865 2.1850 0.0000 H 0 0 0
+ -3.4595 2.8538 0.0000 H 0 0 0
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+ -5.3253 2.5447 0.0000 H 0 0 0
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+ -6.2698 0.4272 0.0000 H 0 0 0
+ -4.6635 -0.2870 0.0000 H 0 0 0
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+ 16 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+ 18 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1116-54-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 0.1124 -0.1324 0.0628 N 0 0 0
+ 1.1189 -0.9482 0.7467 C 0 0 0
+ -0.7793 -0.7452 -0.9249 C 0 0 0
+ 0.0078 1.1243 0.3341 N 0 0 0
+ 2.4198 -0.9340 -0.0585 C 0 0 0
+ -2.0403 -1.2567 -0.2254 C 0 0 0
+ -0.8290 1.8026 -0.2345 O 0 0 0
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+ -2.7098 -0.1647 0.4081 O 0 0 0
+ 0.3197 -1.4912 0.0000 H 0 0 0
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+ -2.8905 -1.7158 0.0000 H 0 0 0
+ -1.6286 -2.1308 0.0000 H 0 0 0
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+ -3.2148 0.6590 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
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+ 3 12 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+20846-00-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.8852 0.0000 -0.0017 C 0 0 0
+ -0.5941 0.0000 -0.0004 N 0 3 0
+ 1.6387 1.3051 -0.0010 C 0 0 0
+ 1.6387 -1.3051 0.0024 C 0 0 0
+ -1.3021 1.2263 0.0016 O 0 5 0
+ -1.3021 -1.2263 -0.0011 O 0 5 0
+ 2.5995 0.7504 0.0000 H 0 0 0
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+ 0.6779 1.8598 0.0000 H 0 0 0
+ 0.6779 -1.8598 0.0000 H 0 0 0
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+ 1 2 2 0
+ 1 3 1 0
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+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+24225-71-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 53 58 1 V2000
+ -3.8504 -0.6462 0.2998 C 0 0 0
+ -5.1651 -1.3187 0.1565 C 0 0 0
+ -3.9295 0.6424 -0.2225 C 0 0 0
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+ -1.5430 -0.2676 0.8562 C 0 0 0
+ -7.3623 -0.8530 -0.6979 C 0 0 0
+ -6.8855 -2.9924 0.2741 C 0 0 0
+ -1.6296 1.0187 0.3366 C 0 0 0
+ -7.7735 -2.1229 -0.3337 C 0 0 0
+ -0.5110 1.8575 0.3550 N 0 0 0
+ 0.5586 1.5799 1.2163 N 0 0 0
+ -0.4618 2.9330 -0.4557 C 0 0 0
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+ 30 52 1 0
+ 31 53 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+20589-85-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 0.3374 0.6847 0.0695 C 0 0 0
+ -0.2637 -0.6910 -0.0609 C 0 0 0
+ 1.6412 0.8289 0.1244 C 0 0 0
+ -0.6938 2.0795 0.1400 Cl 0 0 0
+ -1.2179 -1.0728 1.4205 Cl 0 0 0
+ -1.3462 -0.7397 -1.5020 Cl 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+491-70-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -1.7445 0.7169 -0.0036 C 0 0 0
+ -2.2616 -0.5899 -0.0023 C 0 0 0
+ -0.4083 0.9092 -0.0027 O 0 0 0
+ -2.6163 1.7947 0.0001 C 0 0 0
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+ -1.7096 -2.8749 0.0010 O 0 0 0
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+ -4.8329 2.6401 0.0085 O 0 0 0
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+ 11 24 1 0
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+ 14 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 18 29 1 0
+ 20 30 1 0
+ 21 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+30461-65-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 37 1 V2000
+ -0.2165 -0.1256 -0.1014 C 0 0 0
+ -1.5868 -0.0967 0.1384 C 0 0 0
+ 0.4737 1.0973 -0.1260 C 0 0 0
+ 0.3703 -1.3070 -0.3239 O 0 0 0
+ -2.5985 -1.2172 0.2647 C 0 0 1
+ -2.2678 1.0984 0.3060 C 0 0 0
+ 1.9392 1.0642 -0.3007 C 0 0 0
+ -0.2069 2.3100 0.0265 C 0 0 0
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+ -3.8134 -0.4773 0.9082 C 0 0 1
+ -3.1415 -1.5460 -1.1133 C 0 0 0
+ -3.5961 0.8847 0.5090 O 0 0 0
+ -1.5699 2.3081 0.2458 C 0 0 0
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+ -4.9094 -1.0065 0.1375 O 0 0 0
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+ -1.9438 -2.0097 0.0000 H 0 0 0
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+ 0.9840 4.3742 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 16 28 1 0
+ 17 29 1 0
+ 19 30 1 0
+ 21 31 1 0
+ 22 32 1 0
+ 23 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+892-21-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ 0.1343 0.2996 0.0165 C 0 0 0
+ 0.6636 -1.0637 -0.0381 C 0 0 0
+ 1.0499 1.2149 0.0524 C 0 0 0
+ -1.3057 0.5599 0.0221 C 0 0 0
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+ -0.1956 -2.0538 -0.0763 C 0 0 0
+ 2.3663 0.5579 0.0255 C 0 0 0
+ 0.5946 2.6190 0.1077 C 0 0 0
+ -2.1919 -0.6156 -0.0285 C 0 0 0
+ -1.7115 1.8060 0.0708 C 0 0 0
+ 3.1362 -1.7373 -0.0700 C 0 0 0
+ -1.6471 -1.8167 -0.0654 C 0 0 0
+ 3.5978 1.0123 0.0439 C 0 0 0
+ -0.6983 2.8814 0.1184 C 0 0 0
+ -3.5387 -0.4670 -0.0265 N 0 3 0
+ 4.5173 -1.2224 -0.0493 C 0 0 0
+ 4.7334 0.0748 0.0036 C 0 0 0
+ -4.2240 -1.1349 0.7270 O 0 0 0
+ -4.0640 0.3346 -0.7782 O 0 5 0
+ 0.1638 -3.0473 0.0000 H 0 0 0
+ 1.2982 3.4072 0.0000 H 0 0 0
+ -2.7425 2.0370 0.0000 H 0 0 0
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+ -2.2894 -2.6556 0.0000 H 0 0 0
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+ -1.0181 3.8884 0.0000 H 0 0 0
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+ 8 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+68498-25-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.9969 0.2468 -0.1897 C 0 0 0
+ -1.8812 -0.7087 0.3181 C 0 0 0
+ 0.2637 -0.2345 0.0615 N 0 0 0
+ -1.4766 1.3508 -0.7778 N 0 0 0
+ -3.3147 -0.4505 0.1850 C 0 0 0
+ -1.1400 -1.7069 0.8440 N 0 0 0
+ 1.5269 0.4201 -0.2877 C 0 0 2
+ 0.1252 -1.4312 0.6948 C 0 0 0
+ -2.7512 1.5782 -0.9000 C 0 0 0
+ -3.6976 0.7173 -0.4321 N 0 0 0
+ -4.4006 -1.1071 0.5359 N 0 0 0
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+ 0.8751 1.1399 0.0000 H 0 0 0
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+ -6.3994 -0.7125 0.0000 H 0 0 0
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+ 17 29 1 0
+ 18 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99-65-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 1.1972 0.2303 -0.0034 C 0 0 0
+ -0.0002 -0.4609 -0.0032 C 0 0 0
+ 1.1972 1.6125 -0.0012 C 0 0 0
+ 2.4790 -0.5098 0.0002 N 0 3 0
+ -1.1971 0.2302 -0.0007 C 0 0 0
+ -0.0001 2.3038 0.0013 C 0 0 0
+ 3.5339 0.0992 0.0000 O 0 0 0
+ 2.4790 -1.7278 0.0033 O 0 5 0
+ -1.1971 1.6128 0.0015 C 0 0 0
+ -2.4790 -0.5098 0.0001 N 0 3 0
+ -3.5338 0.0992 0.0022 O 0 0 0
+ -2.4791 -1.7278 -0.0015 O 0 5 0
+ -0.0003 -1.4975 0.0000 H 0 0 0
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+ -0.0001 3.3404 0.0000 H 0 0 0
+ -2.0948 2.1311 0.0000 H 0 0 0
+ 1 2 1 0
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+ 5 10 1 0
+ 10 11 2 0
+ 10 12 1 0
+ 6 9 2 0
+ 2 13 1 0
+ 3 14 1 0
+ 6 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+136112-71-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ 1.4689 -0.0122 -0.0016 N 0 0 0
+ 0.9795 -1.2951 0.0311 C 0 0 0
+ 2.8405 -0.0987 -0.0059 C 0 0 0
+ 0.7107 1.1655 -0.0312 C 0 0 0
+ -0.4533 -1.6603 0.0460 C 0 0 0
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+ 3.1468 -1.4709 0.0252 C 0 0 0
+ 3.8332 0.7842 -0.0319 N 0 0 0
+ 0.6512 1.9830 1.0899 C 0 0 0
+ 0.0221 1.5207 -1.1831 C 0 0 0
+ -0.9487 -2.5914 -0.8676 C 0 0 0
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+ -0.0966 3.1435 1.0575 C 0 0 0
+ -0.7242 2.6828 -1.2093 C 0 0 0
+ -2.2867 -2.9281 -0.8481 C 0 0 0
+ -2.6505 -1.4247 0.9868 C 0 0 0
+ 5.4252 -0.8919 0.0016 N 0 0 0
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+ -0.7858 3.4920 -0.0899 C 0 0 0
+ -3.1364 -2.3448 0.0746 C 0 0 0
+ -1.5868 4.7363 -0.1211 N 0 3 0
+ -4.5707 -2.7104 0.0895 N 0 3 0
+ -2.1942 5.0444 -1.1309 O 0 0 0
+ -1.6384 5.4522 0.8629 O 0 5 0
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+ 14 33 1 0
+ 15 34 1 0
+ 16 35 1 0
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+ 18 37 1 0
+ 20 38 1 0
+ 20 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64810-99-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 41 1 V2000
+ 1.3349 -0.7084 0.1005 C 0 0 0
+ -0.0177 -1.0612 0.2545 C 0 0 0
+ 1.7276 0.6345 0.2420 C 0 0 0
+ 2.3255 -1.7429 -0.2003 C 0 0 0
+ -0.9675 -0.0571 0.5502 C 0 0 0
+ -0.4196 -2.4086 0.1147 C 0 0 0
+ 3.1413 0.9671 0.0756 C 0 0 0
+ 0.7633 1.6158 0.5374 C 0 0 0
+ 3.6576 -1.3952 -0.3524 C 0 0 0
+ 1.8777 -3.1295 -0.3338 C 0 0 0
+ -2.3161 -0.4212 0.7019 C 0 0 0
+ -0.5440 1.2824 0.6855 C 0 0 0
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+ -1.7699 -2.7316 0.2728 C 0 0 0
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+ -2.6940 -1.7466 0.5612 C 0 0 0
+ -3.2475 0.5245 0.9865 O 0 0 0
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+ -3.7856 1.0268 -0.3456 S 0 0 0
+ 5.8289 1.5713 -0.2459 C 0 0 0
+ -4.9237 0.1026 -0.7542 O 0 0 0
+ -4.3889 2.2834 -0.0692 O 0 0 0
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+ -1.2592 2.0392 0.0000 H 0 0 0
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+ 16 32 1 0
+ 17 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+ 22 36 1 0
+ 23 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+23256-30-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ -4.2986 0.5717 0.2670 S 0 0 0
+ -3.5755 -1.0417 0.6789 C 0 0 0
+ -2.7822 1.5593 0.1225 C 0 0 0
+ -4.9178 0.4876 -1.0092 O 0 0 0
+ -5.0489 1.0386 1.3799 O 0 0 0
+ -2.5968 -1.4512 -0.4248 C 0 0 0
+ -1.8705 0.9300 -0.9342 C 0 0 0
+ -1.5425 -0.4423 -0.5434 N 0 0 0
+ -1.9717 -2.8034 -0.0762 C 0 0 0
+ -0.3170 -0.7643 -0.3016 N 0 0 0
+ 0.6536 0.1581 -0.4091 C 0 0 0
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+ 3.0398 0.6306 -0.2176 O 0 0 0
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+ -0.8553 0.8843 0.0000 H 0 0 0
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+ 11 30 1 0
+ 14 31 1 0
+ 16 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+476-57-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ -1.4139 0.7596 -0.0023 C 0 0 0
+ -1.4720 -0.6485 -0.0014 C 0 0 0
+ -0.1090 1.4451 -0.0021 C 0 0 0
+ -2.5982 1.4992 0.0023 C 0 0 0
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+ -2.8298 -3.6877 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 17 29 1 0
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+ 22 32 1 0
+ 22 33 1 0
+ 22 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+185-72-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.7844 0.0000 -0.1894 C 0 0 0
+ -2.2654 0.0000 -0.5536 C 0 0 0
+ -1.8072 0.0000 0.8010 O 0 0 0
+ 0.0154 -1.2884 -0.4072 C 0 0 0
+ 0.0154 1.2884 -0.4072 C 0 0 0
+ 1.3510 -1.1543 0.3347 C 0 0 0
+ 1.3510 1.1544 0.3346 C 0 0 0
+ 2.0451 0.0000 -0.1344 O 0 0 0
+ -2.7705 0.8748 0.0000 H 0 0 0
+ -2.7705 -0.8748 0.0000 H 0 0 0
+ -0.9136 -1.6852 0.0000 H 0 0 0
+ 0.2672 -2.2667 0.0000 H 0 0 0
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+ 1.2363 -2.1580 0.0000 H 0 0 0
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+ 7 17 1 0
+ 7 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+69795-73-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 35 1 V2000
+ 0.1304 -0.5732 0.0609 C 0 0 0
+ -1.0575 0.1553 0.1486 C 0 0 0
+ 1.3440 0.1279 0.0000 C 0 0 0
+ 0.0912 -1.9851 0.0410 C 0 0 0
+ -1.0837 1.5580 0.1764 C 0 0 0
+ -2.2919 -0.4643 0.2152 C 0 0 0
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+ 0.0876 2.2365 0.1176 C 0 0 0
+ -2.5371 1.9569 0.2736 C 0 0 0
+ -3.3277 0.6296 0.2999 C 0 0 0
+ -2.3261 -1.8468 0.1923 C 0 0 0
+ 2.5493 2.2117 -0.0303 C 0 0 0
+ 2.4945 -2.0172 -0.1159 C 0 0 0
+ 3.7478 0.1118 -0.1463 C 0 0 0
+ -4.1850 0.5632 -0.8414 O 0 0 0
+ 3.7271 1.4941 -0.1152 C 0 0 0
+ -1.2236 -3.6441 0.0000 H 0 0 0
+ 1.3148 -3.7338 0.0000 H 0 0 0
+ 0.0810 3.2843 0.0000 H 0 0 0
+ -2.1703 2.9384 0.0000 H 0 0 0
+ -3.4818 2.4102 0.0000 H 0 0 0
+ -3.7043 -0.3482 0.0000 H 0 0 0
+ -3.2523 -2.3367 0.0000 H 0 0 0
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+ -5.2297 0.4823 0.0000 H 0 0 0
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+ 16 28 1 0
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+ 18 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+680-31-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ 0.0132 -0.0262 0.1301 P 0 0 0
+ -1.2803 -0.9031 -0.4947 N 0 0 0
+ 1.4595 -0.7256 -0.3716 N 0 0 0
+ -0.0646 1.5608 -0.4247 N 0 0 0
+ -0.0525 -0.0357 1.6086 O 0 0 0
+ -0.7727 -2.2486 -0.7945 C 0 0 0
+ -2.2544 -1.0525 0.5947 C 0 0 0
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+ -1.3407 1.6958 -1.1398 C 0 0 0
+ -0.1538 2.4196 0.7637 C 0 0 0
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+ -2.3953 -0.1338 0.0000 H 0 0 0
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+ 11 27 1 0
+ 11 28 1 0
+ 11 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5417-50-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -2.2686 0.9327 -0.0908 N 0 0 0
+ -3.3271 0.1053 0.0164 C 0 0 0
+ -0.9694 0.4140 -0.0621 C 0 0 0
+ -4.7187 0.6727 0.1282 C 0 0 0
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+ -0.7644 -0.9709 -0.0534 C 0 0 0
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+ -2.4163 1.9674 0.0000 H 0 0 0
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+ -5.6865 1.0673 0.0000 H 0 0 0
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+ -0.0105 2.3027 0.0000 H 0 0 0
+ -1.5925 -1.6087 0.0000 H 0 0 0
+ 2.4731 2.5385 0.0000 H 0 0 0
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+ 4 18 1 0
+ 6 19 1 0
+ 7 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+98-85-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.1969 -0.1738 -0.1173 C 0 0 0
+ 0.6704 -1.2157 -0.3864 C 0 0 0
+ 0.3003 1.0588 0.2633 C 0 0 0
+ -1.6844 -0.3796 -0.2446 C 0 0 0
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+ -2.2495 -0.8578 1.0944 C 0 0 0
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+ -3.0259 -1.5148 0.0000 H 0 0 0
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+ 4 12 1 0
+ 5 13 1 0
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+ 7 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2417-77-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 0.6790 1.2057 0.3436 C 0 0 0
+ 0.0301 -0.0001 0.6015 C 0 0 0
+ 2.0422 1.2093 -0.1974 C 0 0 0
+ 0.0436 2.4422 0.5889 C 0 0 0
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+ -2.6631 -0.0063 -0.3246 Br 0 0 0
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+ -0.9808 2.4650 0.0000 H 0 0 0
+ -1.8812 -0.8923 0.0000 H 0 0 0
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+ 8 21 1 0
+ 9 22 1 0
+ 11 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3333-66-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 38 1 V2000
+ 0.4130 0.7302 0.0035 C 0 0 0
+ -0.0328 -0.6163 0.0018 C 0 0 0
+ 1.8606 0.9946 0.0025 C 0 0 0
+ -0.4418 1.7418 0.0004 N 0 0 0
+ -1.4016 -0.8983 0.0025 C 0 0 0
+ 0.9369 -1.7087 -0.0012 C 0 0 0
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+ -4.0919 -0.9767 0.0000 H 0 0 0
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+ 18 30 1 0
+ 18 31 1 0
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+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+619-72-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.9517 0.0001 0.0038 C 0 0 0
+ -0.2629 -1.2002 0.0040 C 0 0 0
+ -0.2632 1.2000 0.0020 C 0 0 0
+ -2.4317 0.0000 -0.0008 N 0 3 0
+ 1.1163 -1.2075 0.0024 C 0 0 0
+ 1.1165 1.2073 0.0004 C 0 0 0
+ -3.0407 1.0549 -0.0009 O 0 0 0
+ -3.0407 -1.0548 -0.0043 O 0 5 0
+ 1.8177 0.0001 0.0006 C 0 0 0
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+ 4.3857 0.0001 -0.0032 N 0 0 0
+ -0.7852 -2.0967 0.0000 H 0 0 0
+ -0.7855 2.0965 0.0000 H 0 0 0
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+ 1.6317 2.1079 0.0000 H 0 0 0
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+ 5 9 1 0
+ 9 10 1 0
+ 10 11 3 0
+ 6 9 2 0
+ 2 12 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+111-40-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ 0.0000 -0.5205 0.0000 N 0 0 0
+ -1.1786 0.3564 0.0000 C 0 0 0
+ 1.1786 0.3564 0.0000 C 0 0 0
+ -2.4488 -0.4965 0.0000 C 0 0 0
+ 2.4488 -0.4965 0.0000 C 0 0 0
+ -3.6274 0.3804 0.0000 N 0 0 0
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+ 0.0000 -1.6223 0.0000 H 0 0 0
+ -0.4252 1.1603 0.0000 H 0 0 0
+ -1.8922 1.1958 0.0000 H 0 0 0
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+ 0.4252 1.1603 0.0000 H 0 0 0
+ -3.2022 -1.3004 0.0000 H 0 0 0
+ -1.7352 -1.3359 0.0000 H 0 0 0
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+ -3.4998 1.4748 0.0000 H 0 0 0
+ -4.6389 -0.0563 0.0000 H 0 0 0
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+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+ 7 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+930-55-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.2432 -0.2522 0.0329 N 0 0 0
+ -0.8573 -1.2250 -0.0303 C 0 0 0
+ -0.3247 1.0904 0.2525 C 0 0 0
+ 1.4982 -0.5285 -0.0795 N 0 0 0
+ -2.1746 -0.4379 0.1333 C 0 0 0
+ -1.7741 1.0010 -0.2868 C 0 0 0
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+ -0.5145 2.1671 0.0000 H 0 0 0
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+ 2 8 1 0
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+ 3 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+613-35-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
+ 0.7411 0.4909 0.0822 C 0 0 0
+ -0.7413 0.4961 0.0348 C 0 0 0
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+ -2.8521 -0.1224 0.9969 C 0 0 0
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+ -3.5105 0.5051 -0.0541 C 0 0 0
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+ -4.9083 0.5096 -0.0990 N 0 0 0
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+ -5.5883 -0.6525 -0.0389 C 0 0 0
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+ 19 34 1 0
+ 19 35 1 0
+ 19 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+498-21-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ 0.7041 -0.8642 -0.3360 C 0 0 0
+ -0.6484 -1.0938 0.3414 C 0 0 0
+ 1.2859 0.4439 0.1346 C 0 0 0
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+ 4 15 1 0
+ 7 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2461-18-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 47 1 V2000
+ -7.2249 0.3813 -0.2829 C 0 0 0
+ -8.4406 -0.5437 -0.1974 C 0 0 0
+ -7.9992 0.2439 0.9103 O 0 0 0
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+ 7.5983 0.3836 0.0194 C 0 0 0
+ 8.8385 -0.5028 0.1504 C 0 0 0
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+ -6.9987 1.5021 0.0000 H 0 0 0
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+ -8.1430 -1.6476 0.0000 H 0 0 0
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+ 17 46 1 0
+ 17 47 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+21466-07-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 0.6093 -0.4811 -0.3237 C 0 0 0
+ -0.8710 -0.4164 -0.2657 C 0 0 0
+ 1.3718 0.6661 -0.0869 C 0 0 0
+ 1.2462 -1.6871 -0.6090 C 0 0 0
+ -1.5753 0.3771 -1.1763 C 0 0 0
+ -1.5662 -1.1503 0.6926 C 0 0 0
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+ -2.9588 0.4317 -1.1155 C 0 0 0
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+ -2.9451 -1.0873 0.7426 C 0 0 0
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+ 0.8128 2.0237 1.7967 P 0 0 0
+ 3.4880 -3.3802 -1.0481 Br 0 0 0
+ -3.6395 -0.2972 -0.1570 C 0 0 0
+ -3.9169 1.5030 -2.3444 Br 0 0 0
+ -3.8875 -2.0847 2.0438 Br 0 0 0
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+ 17 27 1 0
+ 20 28 1 0
+ 21 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+18024-11-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ 0.4122 -0.7001 -0.0023 C 0 0 0
+ -1.0556 -0.5597 -0.0015 C 0 0 0
+ 0.9364 0.6010 -0.0007 C 0 0 0
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+ -1.3235 0.8175 0.0005 C 0 0 0
+ -2.1059 -1.4740 -0.0027 C 0 0 0
+ -0.1181 1.4964 0.0009 N 0 0 0
+ 2.3166 0.7798 -0.0011 C 0 0 0
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+ -4.6635 0.6723 0.0000 H 0 0 0
+ 1 2 1 0
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+ 13 24 1 0
+ 13 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+ 15 29 1 0
+ 15 30 1 0
+ 16 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+161696-98-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.6822 0.4747 -0.0024 C 0 0 0
+ -0.9612 -0.9161 -0.0012 C 0 0 0
+ 0.6524 0.9100 -0.0017 C 0 0 0
+ -1.6934 1.3512 0.0015 N 0 0 0
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+ -2.9328 0.9153 0.0063 C 0 0 0
+ 1.3858 -1.3905 0.0011 C 0 0 0
+ -3.2068 -0.4534 -0.0026 C 0 0 0
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+ -0.0942 -2.8644 0.0000 H 0 0 0
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+ -0.0534 2.6035 0.0000 H 0 0 0
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+ 10 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+138835-34-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ 0.4166 0.2538 0.0012 C 0 0 0
+ -0.9147 0.6992 0.0153 C 0 0 0
+ 1.4694 1.1893 0.0149 C 0 0 0
+ 0.7148 -1.1781 -0.0216 C 0 0 0
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+ -0.4044 -2.1205 -0.0297 C 0 0 0
+ -3.2870 0.2348 0.0166 C 0 0 0
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+ 18 31 1 0
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+ 21 33 1 0
+ 24 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6358-07-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.3916 0.5413 0.0031 C 0 0 0
+ -0.2960 -0.8390 0.0015 C 0 0 0
+ 0.7530 1.3172 0.0028 C 0 0 0
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+ -1.8085 2.4041 0.0003 O 0 0 0
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+ 7 11 1 0
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+ 7 10 2 0
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+ 11 15 1 0
+ 12 16 1 0
+ 12 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+107-99-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ -0.4475 -0.4790 0.0737 C 0 0 0
+ -1.7687 -0.0072 -0.3618 N 0 0 0
+ 0.6299 0.4809 -0.4350 C 0 0 0
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+ 5 15 1 0
+ 5 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-63-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.4627 -0.2729 0.0023 C 0 0 0
+ 0.4782 -1.2946 0.0012 C 0 0 0
+ -0.0448 1.0521 0.0015 C 0 0 0
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+ 2 9 1 0
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+ 5 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+131-53-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 0.5747 0.5213 -0.1058 C 0 0 0
+ -0.7893 1.0731 -0.1605 C 0 0 0
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+ 18 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91-68-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 27 1 V2000
+ 0.1993 0.1526 0.1464 C 0 0 0
+ 1.5583 -0.1010 -0.0523 N 0 0 0
+ -0.7532 -0.5717 -0.5575 C 0 0 0
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+ 12 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+23043-60-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -1.0608 0.2168 -0.0027 C 0 0 0
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+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98-00-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.1745 -0.2281 -0.2194 C 0 0 0
+ 0.7266 -1.1840 0.0702 C 0 0 0
+ 0.4506 0.9606 -0.2122 O 0 0 0
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+ 5 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+133331-34-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 85 89 1 V2000
+ -1.6521 -1.2519 -0.3449 C 0 0 0
+ -2.2928 0.0667 -0.7383 C 0 0 2
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+ 36 85 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-56-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ 0.2842 -0.0203 -0.5839 C 0 0 0
+ -0.8068 -0.8066 0.1458 C 0 0 0
+ -0.7753 0.6220 0.1282 O 0 0 0
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+ 1 4 1 0
+ 2 3 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 4 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98046-74-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -0.3629 -0.8152 0.0333 C 0 0 0
+ -1.7424 -0.7802 0.0305 N 0 0 0
+ 0.0639 0.5258 -0.0218 C 0 0 0
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+ 4.3040 0.5324 0.9521 O 0 5 0
+ -2.3909 -2.7517 0.0000 H 0 0 0
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+ -2.9402 2.6079 0.0000 H 0 0 0
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+ 13 23 1 0
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+ 15 27 1 0
+ 15 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+557-48-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 0.8149 0.3259 -0.3724 C 0 0 0
+ -0.3968 1.1538 0.0603 C 0 0 0
+ 2.0644 0.9080 0.2366 C 0 0 0
+ -1.6463 0.5717 -0.5487 C 0 0 0
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+ 3.7206 -0.7811 -0.3677 C 0 0 0
+ -3.8445 -0.4292 -0.3524 C 0 0 0
+ 5.2024 -0.9018 -0.0063 C 0 0 0
+ -4.7404 -0.8255 0.3633 O 0 0 0
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+ -0.9753 1.9737 0.0000 H 0 0 0
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+ -1.2315 -0.3419 0.0000 H 0 0 0
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+ -3.4297 -1.3428 0.0000 H 0 0 0
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+ 7 19 1 0
+ 7 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+ 9 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+28289-54-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 0.3125 -0.0098 0.0289 C 0 0 0
+ -1.1654 -0.0029 0.0032 C 0 0 0
+ 1.0389 1.1285 0.6939 C 0 0 0
+ 0.9586 -1.0145 -0.5259 C 0 0 0
+ -1.8812 -1.0418 0.5989 C 0 0 0
+ -1.8506 1.0457 -0.6120 C 0 0 0
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+ 2.4569 -1.1056 -0.5433 C 0 0 0
+ -3.2609 -1.0292 0.5718 C 0 0 0
+ -3.2300 1.0464 -0.6321 C 0 0 0
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+ -3.9340 0.0104 -0.0441 C 0 0 0
+ 4.4907 -0.0072 -0.0907 C 0 0 0
+ 1.4072 2.0836 0.0000 H 0 0 0
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+ 13 27 1 0
+ 13 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+63041-76-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.6025 -0.2039 -0.0012 C 0 0 0
+ -1.9860 0.0475 -0.0010 C 0 0 0
+ 0.3035 0.8717 0.0003 C 0 0 0
+ -0.1153 -1.5840 0.0030 C 0 0 0
+ -2.4495 1.3834 0.0002 C 0 0 0
+ -2.9022 -1.0277 -0.0026 C 0 0 0
+ 1.7347 0.5754 0.0000 C 0 0 0
+ -0.1819 2.1929 0.0025 C 0 0 0
+ 1.2473 -1.8315 0.0024 C 0 0 0
+ -1.0903 -2.6753 0.0075 C 0 0 0
+ -1.5152 2.4433 0.0008 C 0 0 0
+ -3.8291 1.6217 0.0005 C 0 0 0
+ -2.4135 -2.4043 -0.0039 C 0 0 0
+ -4.2702 -0.7474 -0.0023 C 0 0 0
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+ 21 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+61421-83-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
+ 0.5745 0.0017 -0.7248 C 0 0 0
+ 1.2005 -1.2069 -0.3586 C 0 0 0
+ 1.2070 1.2060 -0.3570 C 0 0 0
+ -0.6132 0.0054 -1.4239 N 0 0 0
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+ 0.6279 -2.4459 -0.6909 C 0 0 0
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+ 2.4776 3.5562 0.3819 C 0 0 0
+ -4.2290 0.0090 -0.7575 C 0 0 0
+ -3.0447 -0.0044 1.3338 C 0 0 0
+ -4.2402 0.0052 0.6295 C 0 0 0
+ -5.4235 0.0051 1.2994 O 0 0 0
+ -0.6118 0.9254 0.0000 H 0 0 0
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+ -3.0263 0.9291 0.0000 H 0 0 0
+ -1.5436 -0.8743 0.0000 H 0 0 0
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+ 17 32 1 0
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+ 19 34 1 0
+ 20 35 1 0
+ 22 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+107-14-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 6 5 1 V2000
+ -1.3007 -0.1721 0.0000 C 0 0 0
+ -0.0409 -0.9336 0.0000 C 0 0 0
+ -2.2728 0.4156 0.0000 N 0 0 0
+ 1.3528 0.2103 0.0000 Cl 0 0 0
+ -0.7152 -1.8078 0.0000 H 0 0 0
+ 0.7515 -1.7024 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 3 0
+ 2 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16664-45-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.2975 -0.3314 -0.0023 C 0 0 0
+ -1.1672 -0.3882 -0.0014 C 0 0 0
+ 0.9276 0.9334 -0.0007 C 0 0 0
+ 1.0743 -1.4915 0.0011 C 0 0 0
+ -1.8933 0.8241 0.0010 C 0 0 0
+ -1.8519 -1.6049 -0.0025 C 0 0 0
+ 0.1440 2.1109 0.0021 C 0 0 0
+ 2.3282 0.9993 -0.0015 C 0 0 0
+ 2.4365 -1.3939 0.0007 C 0 0 0
+ -1.2032 2.0587 0.0020 C 0 0 0
+ -3.2948 0.7814 0.0018 C 0 0 0
+ -3.2177 -1.6130 -0.0012 C 0 0 0
+ 3.0601 -0.1517 -0.0038 C 0 0 0
+ 3.0223 2.3369 -0.0004 C 0 0 0
+ 3.2731 -2.6473 0.0049 C 0 0 0
+ -3.9354 -0.4228 0.0003 C 0 0 0
+ 0.6135 -2.4343 0.0000 H 0 0 0
+ -1.3195 -2.5092 0.0000 H 0 0 0
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+ -1.7516 2.9534 0.0000 H 0 0 0
+ -3.8488 1.6726 0.0000 H 0 0 0
+ -3.7310 -2.5283 0.0000 H 0 0 0
+ 4.1081 -0.0987 0.0000 H 0 0 0
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+ -4.9844 -0.4510 0.0000 H 0 0 0
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+ 15 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98931-07-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 46 1 V2000
+ 0.9870 0.2693 0.3790 C 0 0 0
+ -0.0013 1.2581 0.4129 C 0 0 0
+ 2.3692 0.4886 0.3848 C 0 0 0
+ 0.7518 -1.1739 0.3219 C 0 0 0
+ -1.4165 0.7715 0.4164 C 0 0 2
+ 0.4565 2.5363 0.4436 C 0 0 0
+ 2.9353 -0.7501 0.3520 N 0 0 0
+ 2.8064 1.8116 0.4189 C 0 0 0
+ -0.6713 -1.6749 0.2783 C 0 0 0
+ 1.9535 -1.7290 0.3125 C 0 0 0
+ -1.5316 -0.5601 -0.3302 C 0 0 1
+ -2.3451 1.7973 -0.2326 C 0 0 0
+ 1.8266 2.7949 0.4460 C 0 0 0
+ 4.3769 -1.0111 0.3566 C 0 0 0
+ -2.9398 -0.9711 -0.3503 N 0 0 0
+ -3.7924 1.3082 -0.1290 C 0 0 2
+ 4.8835 -1.0573 -1.0619 C 0 0 0
+ -3.9376 -0.0241 -0.8699 C 0 0 0
+ -3.3121 -2.1938 0.0997 C 0 0 0
+ -4.7271 2.3448 -0.7558 C 0 0 0
+ 5.8032 -0.2121 -1.4568 C 0 0 0
+ -3.6243 -3.2189 0.4769 N 0 0 0
+ -2.4032 0.4393 0.0000 H 0 0 0
+ -0.2195 3.3281 0.0000 H 0 0 0
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+ -1.5583 -2.2200 0.0000 H 0 0 0
+ -0.2234 -2.6147 0.0000 H 0 0 0
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+ -0.5327 -0.2669 0.0000 H 0 0 0
+ -1.4853 2.3844 0.0000 H 0 0 0
+ -2.8096 2.7290 0.0000 H 0 0 0
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+ -4.4750 -0.9158 0.0000 H 0 0 0
+ -3.9539 3.0420 0.0000 H 0 0 0
+ -5.4243 3.1180 0.0000 H 0 0 0
+ -5.5003 1.6476 0.0000 H 0 0 0
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+ 21 42 1 0
+ 21 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13177-29-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ 0.1431 0.8486 0.0014 C 0 0 0
+ 0.1405 -0.6111 -0.0005 C 0 0 0
+ 1.5320 1.2976 0.0000 C 0 0 0
+ -0.8994 1.6088 -0.0009 C 0 0 0
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+ -3.4662 -0.9855 0.0010 N 0 3 0
+ 4.3434 -1.3022 0.0008 C 0 0 0
+ -4.4880 -0.3226 0.0032 O 0 0 0
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+ -1.1053 -2.2516 0.0000 H 0 0 0
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+ 8 21 1 0
+ 9 22 1 0
+ 10 23 1 0
+ 11 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75590-19-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ 2.7282 -0.1028 -0.1768 C 0 0 0
+ 1.2227 -0.0683 -0.1201 C 0 0 0
+ 3.4867 1.1561 0.2485 C 0 0 0
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+ -1.5394 -0.0050 -0.0162 C 0 0 0
+ -3.0181 0.0288 0.0395 N 0 3 0
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+ 3 15 1 0
+ 5 16 1 0
+ 5 17 1 0
+ 5 18 1 0
+ 6 19 1 0
+ 7 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2923-68-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ 0.0975 -0.2547 -0.0870 C 0 0 0
+ -1.1411 0.5764 0.2538 C 0 0 0
+ 1.3570 0.5349 0.2753 C 0 0 0
+ 0.0639 -1.7952 0.8492 Cl 0 0 0
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+ -2.4267 -1.4085 0.6180 F 0 0 0
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+ 23 15 1 0
+ 24 18 2 0
+ 25 18 1 0
+ 25 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5332-73-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ 0.6272 -0.3954 0.0000 C 0 0 0
+ -0.6754 0.4072 0.0000 C 0 0 0
+ 1.8181 0.5652 0.0000 C 0 0 0
+ -1.7877 -0.4900 0.0000 O 0 0 0
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+ 2 10 1 0
+ 3 11 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+102408-26-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.1865 -0.2215 -0.0021 C 0 0 0
+ -1.2568 -0.4403 -0.0010 C 0 0 0
+ 0.6639 1.0926 -0.0008 C 0 0 0
+ 1.2557 -1.0406 0.0011 N 0 0 0
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+ 16 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5131-60-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.0851 0.9511 0.0017 C 0 0 0
+ -0.6939 -0.2988 0.0001 C 0 0 0
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+ -0.8663 2.1097 -0.0026 N 0 0 0
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+ -1.9060 2.0372 0.0000 H 0 0 0
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+ 4 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 8 14 1 0
+ 9 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92-84-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ -1.2251 0.7850 0.2065 C 0 0 0
+ -1.3622 -0.5910 0.0711 C 0 0 0
+ 0.0001 1.3705 0.5254 N 0 0 0
+ -2.3282 1.6101 0.0162 C 0 0 0
+ 0.0000 -1.6795 0.2926 S 0 0 0
+ -2.6056 -1.1278 -0.2492 C 0 0 0
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+ -3.5575 1.0679 -0.3072 C 0 0 0
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+ -2.7291 -2.1496 0.0000 H 0 0 0
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+ 13 22 1 0
+ 14 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+107027-12-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 47 1 V2000
+ 0.7177 1.4996 0.0347 C 0 0 0
+ -0.6992 1.5568 -0.0099 C 0 0 0
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+ 4.5850 -3.5270 -0.0553 C 0 0 0
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+ -5.4064 -3.4486 0.0000 H 0 0 0
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+ -7.0333 -0.3404 0.0000 H 0 0 0
+ -8.3159 -1.0532 0.0000 H 0 0 0
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+ 24 45 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+607-30-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ -0.2548 0.2990 -0.0019 C 0 0 0
+ -1.1280 -0.8166 -0.0012 C 0 0 0
+ 1.1403 0.0849 -0.0008 C 0 0 0
+ -0.7925 1.5955 0.0021 C 0 0 0
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+ 7 16 1 0
+ 8 17 1 0
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+ 10 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105360-93-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 29 1 V2000
+ 0.2603 0.0507 -0.0019 C 0 0 0
+ -1.0398 0.0141 -0.0015 C 0 0 0
+ 0.9746 1.3433 -0.0005 C 0 0 0
+ 1.0608 -1.1880 0.0025 C 0 0 0
+ -1.8146 1.2693 0.0003 C 0 0 0
+ -1.7491 -1.2780 -0.0023 C 0 0 0
+ 2.4473 1.2635 -0.0005 C 0 0 0
+ 0.2944 2.4599 0.0010 C 0 0 0
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+ 0.3578 -2.4820 0.0067 C 0 0 0
+ -1.1856 2.4207 0.0014 C 0 0 0
+ -3.2837 1.1585 0.0013 C 0 0 0
+ -0.9623 -2.5227 -0.0048 C 0 0 0
+ -3.0612 -1.2799 -0.0014 C 0 0 0
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+ 16 25 1 0
+ 17 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+117022-35-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 45 1 V2000
+ -1.1539 -0.1812 0.0823 C 0 0 0
+ -1.9725 -1.3552 0.5207 C 0 0 1
+ 0.2319 -0.2930 -0.1156 C 0 0 0
+ -1.7516 1.0201 -0.1790 C 0 0 0
+ -3.3998 -1.0871 0.9601 C 0 0 2
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+ -3.2482 1.1503 -0.1878 C 0 0 2
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+ -3.8678 0.3509 0.9412 C 0 0 1
+ 2.4582 0.8028 0.0195 C 0 0 0
+ 0.3709 2.1273 -0.3033 C 0 0 0
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+ 0.1696 -2.7233 -0.8861 C 0 0 0
+ -3.7724 0.7290 -1.4457 O 0 0 0
+ -5.2931 0.3954 0.8450 O 0 0 0
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+ 3.2581 1.9343 0.1868 C 0 0 0
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+ -1.3869 -2.2147 0.0000 H 0 0 0
+ -4.3486 -1.5131 0.0000 H 0 0 0
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+ 23 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7177-48-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 51 1 V2000
+ -1.6248 -2.2618 -0.5468 N 0 0 0
+ -2.6131 -1.5922 -1.4044 C 0 0 1
+ -0.5245 -1.4481 -0.0497 C 0 0 2
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+ 27 52 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+26227-73-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 42 1 V2000
+ 1.0100 0.1887 -0.3199 C 0 0 0
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+ 20 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+594-70-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.7285 0.0000 0.0000 C 0 0 0
+ -0.7365 0.0000 0.0000 N 0 3 0
+ 1.2386 -0.7212 1.2492 C 0 0 0
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+ -1.3455 -1.0548 0.0000 O 0 0 0
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+ 4 12 1 0
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+ 5 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+57333-96-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 74 76 1 V2000
+ 0.8912 -1.7730 -0.0606 C 0 0 1
+ -0.1741 -1.7610 1.0721 C 0 0 2
+ 2.1603 -1.3326 0.6524 C 0 0 2
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97467-07-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 33 1 V2000
+ -8.6337 -0.3536 0.0479 Cl 0 0 0
+ -9.5853 0.6224 0.0820 O 0 0 0
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+ 18 32 1 0
+ 5 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+66-75-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ 0.7537 -0.3345 0.1465 C 0 0 0
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+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2444-36-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.1379 -0.3279 -1.0379 C 0 0 0
+ -2.1078 -0.5158 0.1001 C 0 0 0
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+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6088-51-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ 0.6484 -2.5531 -0.7938 S 0 0 0
+ -0.6484 -2.5531 0.7939 S 0 0 0
+ 1.7922 -1.3260 -0.2546 C 0 0 0
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+ -6.6046 1.1066 0.0000 H 0 0 0
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+ 14 31 1 0
+ 16 32 1 0
+ 17 33 1 0
+ 18 34 1 0
+ 19 35 1 0
+ 20 36 1 0
+ 23 37 1 0
+ 24 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+326-61-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -1.9992 0.6374 0.1077 C 0 0 0
+ -2.3596 -0.7020 -0.0169 C 0 0 0
+ -0.6853 1.0204 -0.1082 C 0 0 0
+ -3.1093 1.3588 0.4400 O 0 0 0
+ -1.4025 -1.6445 -0.3562 C 0 0 0
+ -3.6945 -0.8206 0.2424 O 0 0 0
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+ -4.2286 0.5123 0.1177 C 0 0 0
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+ -0.4362 1.9966 0.0000 H 0 0 0
+ -1.6462 -2.6220 0.0000 H 0 0 0
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+ -5.1268 0.0561 0.0000 H 0 0 0
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+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+ 13 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1066-33-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 8 1 V2000
+ -1.8545 0.0363 -0.0242 C 0 0 0
+ -2.6428 -0.9683 0.3993 O 0 0 0
+ -0.7188 -0.2356 -0.6921 O 0 0 0
+ -2.1708 1.1887 0.1920 O 0 0 0
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+ -3.1961 -1.6734 0.0000 H 0 0 0
+ 0.1528 -0.4443 0.0000 H 0 0 0
+ 7.4599 0.7624 0.0000 H 0 0 0
+ 7.4599 -0.7900 0.0000 H 0 0 0
+ 8.8043 -0.0138 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 5 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+117760-95-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -2.8772 -0.2896 -0.5474 C 0 0 0
+ -3.9283 0.4882 -0.0665 C 0 0 0
+ -1.9123 -1.2568 0.5653 S 0 0 0
+ -2.5951 -0.3045 -1.9120 C 0 0 0
+ -4.6812 1.2435 -0.9421 C 0 0 0
+ -4.2366 0.5046 1.3810 N 0 3 0
+ -0.4720 -2.3219 -0.0973 S 0 0 0
+ -3.3571 0.4501 -2.7797 C 0 0 0
+ -4.3937 1.2294 -2.2957 C 0 0 0
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+ -3.4629 -0.2706 2.2785 O 0 5 0
+ 1.1025 -1.6588 -0.2083 C 0 0 0
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+ 2.8754 1.4765 -0.0342 C 0 0 0
+ 3.9600 -0.8965 0.6175 Cl 0 0 0
+ 4.4616 2.1391 0.2074 Cl 0 0 0
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+ -1.6767 -0.7109 0.0000 H 0 0 0
+ -5.5991 1.6512 0.0000 H 0 0 0
+ -2.7005 1.2101 0.0000 H 0 0 0
+ -4.0523 2.1739 0.0000 H 0 0 0
+ 1 2 2 0
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+ 15 18 1 0
+ 17 19 1 0
+ 17 20 1 0
+ 8 9 1 0
+ 4 21 1 0
+ 5 22 1 0
+ 8 23 1 0
+ 9 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121-92-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 1.2253 0.2006 -0.0033 C 0 0 0
+ 0.0069 -0.4818 -0.0026 C 0 0 0
+ 1.2363 1.5967 -0.0014 C 0 0 0
+ 2.4969 -0.5513 0.0002 C 0 0 0
+ -1.1765 0.2265 -0.0002 C 0 0 0
+ 0.0450 2.2926 0.0011 C 0 0 0
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+ -1.1584 1.6103 0.0017 C 0 0 0
+ -2.4689 -0.4950 0.0000 N 0 3 0
+ -3.5148 0.1291 0.0022 O 0 0 0
+ -2.4864 -1.7129 -0.0020 O 0 5 0
+ -0.0080 -1.5178 0.0000 H 0 0 0
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+ 10 11 2 0
+ 10 12 1 0
+ 6 9 2 0
+ 2 13 1 0
+ 3 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+24777-14-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 47 1 V2000
+ -5.3724 -1.2591 -0.9638 O 0 0 0
+ -4.5182 -2.1964 -1.6224 C 0 0 0
+ -4.5638 -0.3767 -0.3180 C 0 0 0
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+ -0.8944 0.2524 0.1906 C 0 0 0
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+ -0.0388 1.2423 0.0723 N 0 0 0
+ -0.2096 -0.9280 0.2349 N 0 0 0
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+ 21 39 1 0
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+ 23 41 1 0
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+ 25 43 1 0
+ 26 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+611-09-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.6369 0.2682 0.0041 C 0 0 0
+ -0.9013 -1.1110 0.0026 C 0 0 0
+ 0.6779 0.7335 0.0030 C 0 0 0
+ -1.9455 0.9481 0.0007 C 0 0 0
+ -2.2780 -1.3234 0.0036 N 0 0 0
+ 0.1650 -2.0008 0.0004 C 0 0 0
+ 1.7224 -0.1684 0.0005 C 0 0 0
+ -2.9544 -0.1618 -0.0028 C 0 0 0
+ -2.1591 2.1427 0.0011 O 0 0 0
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+ 0.8701 1.7544 0.0000 H 0 0 0
+ -2.7254 -2.2609 0.0000 H 0 0 0
+ -0.0144 -3.0240 0.0000 H 0 0 0
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+ 11 13 2 0
+ 11 14 1 0
+ 5 8 1 0
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+ 3 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64099-26-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.1754 0.2741 -0.0059 C 0 0 0
+ -1.1860 1.2630 -0.0122 C 0 0 0
+ 1.1618 0.7280 -0.0396 C 0 0 0
+ -0.7098 -1.0772 0.0412 C 0 0 0
+ -2.6755 0.3040 0.0361 S 0 0 0
+ -0.8890 2.6090 -0.0493 C 0 0 0
+ 1.4346 2.0599 -0.0760 C 0 0 0
+ 2.2720 -0.2511 -0.0348 N 0 3 0
+ -1.9966 -1.2631 0.0721 N 0 0 0
+ 0.1329 -2.1431 0.0525 O 0 0 0
+ 0.4204 3.0100 -0.0813 C 0 0 0
+ 3.2400 -0.0706 0.6821 O 0 0 0
+ 2.2175 -1.2372 -0.7476 O 0 5 0
+ -0.6837 -3.3148 0.1006 C 0 0 0
+ -1.6549 3.3159 0.0000 H 0 0 0
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+ -1.5388 -2.7189 0.0000 H 0 0 0
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+ 6 15 1 0
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+ 14 18 1 0
+ 14 19 1 0
+ 14 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112725-15-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ -0.1536 0.2275 -0.0635 C 0 0 0
+ -1.3231 1.1599 0.1210 C 0 0 0
+ 1.2510 0.7286 0.1535 C 0 0 0
+ -0.3422 -0.9224 -0.3804 O 0 0 0
+ -2.5697 0.4383 -0.1465 N 0 0 0
+ 2.1922 -0.3513 -0.0841 O 0 0 0
+ -3.1810 -0.1707 0.8124 N 0 0 0
+ -3.1221 0.4085 -1.5030 C 0 0 0
+ 3.5100 -0.1348 0.0508 C 0 0 0
+ -4.2174 -0.7706 0.5900 O 0 0 0
+ 4.4868 -1.2555 -0.1959 C 0 0 0
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+ -0.6064 1.8596 0.0000 H 0 0 0
+ -1.9285 1.9578 0.0000 H 0 0 0
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+ -3.1761 1.4086 0.0000 H 0 0 0
+ -4.1222 0.3545 0.0000 H 0 0 0
+ -3.0681 -0.5916 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 1 4 2 0
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+ 7 10 2 0
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+ 9 12 2 0
+ 2 13 1 0
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+ 3 15 1 0
+ 3 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+ 11 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55-98-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 27 1 V2000
+ -2.9758 -0.7328 0.0062 O 0 0 0
+ -4.2764 0.0575 0.0148 S 0 0 0
+ -1.9124 0.2216 0.0166 C 0 0 0
+ -4.6296 0.2915 -1.7490 C 0 0 0
+ -5.1914 -0.8481 0.6164 O 0 0 0
+ -3.8999 1.2770 0.6397 O 0 0 0
+ -0.5693 -0.5111 0.0086 C 0 0 0
+ 0.5693 0.5108 0.0198 C 0 0 0
+ 1.9124 -0.2220 0.0118 C 0 0 0
+ 2.9758 0.7325 0.0222 O 0 0 0
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+ 4.6296 -0.2531 -1.7550 C 0 0 0
+ 5.1914 0.8344 0.6348 O 0 0 0
+ 3.8999 -1.2907 0.6115 O 0 0 0
+ -1.2961 1.0983 0.0000 H 0 0 0
+ -2.7138 0.9331 0.0000 H 0 0 0
+ -4.0377 1.1849 0.0000 H 0 0 0
+ -5.5230 0.8834 0.0000 H 0 0 0
+ -5.2215 -0.6019 0.0000 H 0 0 0
+ -1.1856 -1.3878 0.0000 H 0 0 0
+ 0.2321 -1.2226 0.0000 H 0 0 0
+ 1.1856 1.3875 0.0000 H 0 0 0
+ -0.2321 1.2223 0.0000 H 0 0 0
+ 1.2961 -1.0987 0.0000 H 0 0 0
+ 2.7138 -0.9335 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 9 24 1 0
+ 9 25 1 0
+ 12 26 1 0
+ 12 27 1 0
+ 12 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+139953-97-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 38 1 V2000
+ -0.0612 -0.3220 -0.2058 C 0 0 0
+ -1.2875 0.2474 0.1859 C 0 0 0
+ 1.1065 0.3003 0.1036 C 0 0 0
+ -2.4568 -0.3757 -0.1240 C 0 0 0
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+ -3.6841 0.1941 0.2680 C 0 0 0
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+ -4.8500 -0.4273 -0.0410 C 0 0 0
+ 4.6728 -0.2031 -0.3601 O 0 0 0
+ -6.1231 0.1639 0.3657 C 0 0 0
+ 5.7019 0.6728 0.1044 C 0 0 0
+ -7.2709 -0.4478 0.0616 C 0 0 0
+ 7.0683 0.1089 -0.2907 C 0 0 0
+ -8.5837 0.1619 0.4809 C 0 0 0
+ 8.1702 1.0466 0.2067 C 0 0 0
+ 7.2393 -1.1818 0.2985 O 0 0 0
+ -9.4318 0.4494 -0.7596 C 0 0 0
+ -0.0336 -1.3253 0.0000 H 0 0 0
+ -1.3150 1.2507 0.0000 H 0 0 0
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+ -2.4292 -1.3790 0.0000 H 0 0 0
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+ 17 37 1 0
+ 17 38 1 0
+ 17 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1467-79-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.5242 0.0000 -0.0016 N 0 0 0
+ -0.8308 0.0000 -0.0004 C 0 0 0
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+ 3 6 1 0
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+ 4 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6422-86-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 66 66 1 V2000
+ 1.3816 1.6950 0.1226 C 0 0 0
+ 2.8553 1.6950 0.2529 C 0 0 0
+ 0.6862 2.9041 0.0613 C 0 0 0
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+ 28 66 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+103554-58-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 44 1 V2000
+ 0.4774 0.0254 -0.5057 N 0 0 0
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+ 23 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99-35-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.6747 -1.2065 -0.0035 C 0 0 0
+ -0.7073 -1.1877 -0.0026 C 0 0 0
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+ 10 12 2 0
+ 10 13 1 0
+ 11 14 2 0
+ 11 15 1 0
+ 6 9 1 0
+ 2 16 1 0
+ 3 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-30-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ 1.1243 -0.0976 -0.0017 C 0 0 0
+ 0.0000 -0.8196 -0.0013 O 0 0 0
+ 0.7712 1.3739 -0.0006 C 0 0 0
+ 2.2453 -0.5482 0.0017 O 0 0 0
+ -1.1243 -0.0976 0.0001 C 0 0 0
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+ 2 5 1 0
+ 3 6 1 0
+ 5 7 2 0
+ 5 6 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 6 10 1 0
+ 6 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1571-08-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 2.1197 0.1975 0.0026 C 0 0 0
+ 2.7866 -0.9727 0.0038 O 0 0 0
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+ 0.6401 0.2056 0.0020 C 0 0 0
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+ 9 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3160-37-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -2.0240 0.6468 0.0639 C 0 0 0
+ -2.3341 -0.7147 0.0485 C 0 0 0
+ -0.7055 1.0547 0.0527 C 0 0 0
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+ 2.7143 -0.3962 -0.0122 C 0 0 0
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+ 5.1620 -1.0142 -0.0525 C 0 0 0
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+ 13 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+540-51-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 1.8068 0.4882 0.0000 C 0 0 0
+ 0.8119 -0.6742 0.0000 C 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 2 4 1 0
+ 1 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146795-27-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ -1.3215 -0.2534 0.0753 C 0 0 0
+ -2.4798 0.6023 0.0156 C 0 0 0
+ 0.0410 0.3003 0.1296 C 0 0 0
+ -1.5469 -1.6144 0.0851 C 0 0 0
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+ 19 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+555-03-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -2.2246 0.3166 -0.0018 N 0 3 0
+ -3.1445 -0.4818 -0.0026 O 0 5 0
+ -2.4561 1.5124 0.0040 O 0 0 0
+ -0.8256 -0.1663 -0.0019 C 0 0 0
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+ -0.5634 -1.5241 0.0030 C 0 0 0
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+ 11 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+119-26-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.7550 0.4369 0.0074 C 0 0 0
+ -1.1428 -0.8959 -0.0415 C 0 0 0
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+ -1.7785 1.5061 0.0245 N 0 3 0
+ -0.1788 -1.8962 -0.0632 C 0 0 0
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+ 3.8244 -0.7586 0.0227 O 0 0 0
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+ 0.8770 1.7583 0.0000 H 0 0 0
+ -0.4651 -2.8921 0.0000 H 0 0 0
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+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2648-51-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.7964 -0.7907 0.0000 C 0 0 0
+ -0.3614 -0.1111 0.0000 C 0 0 0
+ 2.0249 -0.0931 0.0000 C 0 0 0
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+ 1 2 2 0
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+ 2 5 1 0
+ 3 6 2 0
+ 1 7 1 0
+ 3 8 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+130796-74-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 59 63 1 V2000
+ 4.3108 -0.1150 -0.1417 N 0 0 0
+ 3.2639 0.7460 -0.3542 C 0 0 0
+ 5.7351 0.2057 -0.2625 C 0 0 2
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+ 34 59 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+491-59-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -1.0913 1.1150 -0.0044 C 0 0 0
+ -0.9149 -0.3398 -0.0028 C 0 0 0
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+ 17 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+519-73-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 37 1 V2000
+ -0.0005 -0.0361 -0.9112 C 0 0 0
+ -1.2400 -0.7103 -0.3819 C 0 0 0
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+ 18 34 1 0
+ 19 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1484-12-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 0.7372 -0.7053 -0.0012 C 0 0 0
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+ 1.1351 0.6398 -0.0009 C 0 0 0
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+ 13 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98-55-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ 1.8920 0.0677 -0.0265 C 0 0 0
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+ 2.5314 1.2525 -0.7534 C 0 0 0
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+ -0.2812 1.2927 0.1133 C 0 0 0
+ -1.6857 -1.3210 -0.1161 C 0 0 0
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+ 11 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3290-92-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 50 49 1 V2000
+ 0.0000 0.9589 0.1192 C 0 0 0
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+ 24 50 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+60599-38-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ -0.0620 -0.3397 0.1496 N 0 0 0
+ -1.0773 0.4843 0.8102 C 0 0 0
+ 0.8501 0.2635 -0.8254 C 0 0 0
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+ 8 16 1 0
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+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+229-87-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ 0.7485 -0.4165 -0.0012 C 0 0 0
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+ 1.3993 0.8411 -0.0005 C 0 0 0
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+ 13 22 1 0
+ 14 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+81840-15-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 57 1 V2000
+ 2.8379 -0.0703 -0.3325 C 0 0 0
+ 1.4800 -0.4042 -0.3715 N 0 0 0
+ 3.7653 -0.9875 0.1458 C 0 0 0
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+ 29 54 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+26196-04-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 1.0101 0.0725 -0.0478 C 0 0 0
+ -0.3708 -0.5676 -0.2039 C 0 0 0
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+ 7 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78-87-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.7075 0.6695 -0.3781 C 0 0 0
+ -0.5684 1.0285 0.3862 C 0 0 0
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+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+76-06-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 6 1 V2000
+ 0.1398 0.0000 0.0000 C 0 0 0
+ -1.3252 0.0000 0.0000 N 0 3 0
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+ 1 2 1 0
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+ 2 6 2 0
+ 2 7 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+138580-44-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ 0.8518 0.7201 0.0019 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+110-30-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+118117 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100-33-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 50 1 V2000
+ -6.9211 0.7301 0.0034 C 0 0 0
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+ 25 49 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+612-25-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.6923 -0.3835 -0.0317 C 0 0 0
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+ 7 9 1 0
+ 3 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1838-56-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -0.8813 -0.4741 0.0595 C 0 0 0
+ -2.3508 -0.3024 -0.0529 C 0 0 0
+ -0.2902 0.7574 0.3323 C 0 0 0
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+ -0.5205 -2.5446 0.0000 H 0 0 0
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+ 13 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1468-95-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 1.2044 -0.2549 -0.1508 C 0 0 0
+ -0.0001 -0.9487 -0.2539 C 0 0 0
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+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57471-01-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 60 60 1 V2000
+ 0.3691 -0.6141 -0.3892 C 0 0 0
+ -0.7531 -1.4578 -0.3778 C 0 0 0
+ 0.2110 0.7396 -0.6457 C 0 0 0
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+ -4.4293 0.7788 -0.2411 C 0 0 0
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+ 27 60 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5326-87-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 0.9582 -1.1629 0.1128 N 0 0 0
+ -0.1854 -0.4506 0.0763 C 0 0 0
+ 2.1929 -0.5078 0.0475 C 0 0 0
+ -1.5129 -1.1601 0.0032 C 0 0 0
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+ 9 17 1 0
+ 10 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+943-93-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ 2.1202 0.4274 0.6666 C 0 0 0
+ 1.7038 -0.7071 -0.2482 C 0 0 0
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+ 13 30 1 0
+ 13 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7696-12-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 51 1 V2000
+ -3.5054 0.2377 -0.1054 C 0 0 0
+ -2.3302 -0.3797 0.6552 C 0 0 0
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+ 23 47 1 0
+ 24 48 1 0
+ 24 49 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-26-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 1.1831 0.0000 0.4282 C 0 0 0
+ 1.8431 -1.2492 -0.1591 C 0 0 0
+ 1.8430 1.2492 -0.1591 C 0 0 0
+ -0.7319 0.0000 -0.0165 Br 0 0 0
+ 2.2427 0.0000 0.0000 H 0 0 0
+ 0.9062 -1.7442 0.0000 H 0 0 0
+ 2.3381 -2.1861 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+621-42-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.1570 0.5904 -0.2925 C 0 0 0
+ 0.5328 -0.6103 -0.3870 C 0 0 0
+ 0.5139 1.7470 0.0831 C 0 0 0
+ -1.5254 0.6367 -0.5808 N 0 0 0
+ 1.8892 -0.6511 -0.1062 C 0 0 0
+ 1.8664 1.7024 0.3622 C 0 0 0
+ -2.3779 -0.1848 0.0633 C 0 0 0
+ 2.5547 0.5080 0.2687 C 0 0 0
+ 2.5675 -1.8252 -0.1974 O 0 0 0
+ -3.8305 -0.2265 -0.3358 C 0 0 0
+ -1.9761 -0.8904 0.9642 O 0 0 0
+ 0.0102 -1.4827 0.0000 H 0 0 0
+ 0.0209 2.6365 0.0000 H 0 0 0
+ -1.8899 1.5861 0.0000 H 0 0 0
+ 2.3897 2.5744 0.0000 H 0 0 0
+ 3.5717 0.5088 0.0000 H 0 0 0
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+ -3.8597 0.7900 0.0000 H 0 0 0
+ -4.8470 -0.2557 0.0000 H 0 0 0
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+ 3 13 1 0
+ 4 14 1 0
+ 6 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+ 10 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+124-02-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.0000 -0.2948 -0.0033 N 0 0 0
+ -1.1595 0.5844 -0.2047 C 0 0 0
+ 1.1595 0.5797 0.2178 C 0 0 0
+ -2.3903 -0.2531 -0.4384 C 0 0 0
+ 2.3903 -0.2628 0.4326 C 0 0 0
+ -3.4125 -0.1564 0.3752 C 0 0 0
+ 3.4125 -0.1480 -0.3786 C 0 0 0
+ -0.0014 -1.3851 0.0000 H 0 0 0
+ -0.4108 1.3770 0.0000 H 0 0 0
+ -1.8666 1.4143 0.0000 H 0 0 0
+ 1.8688 1.4077 0.0000 H 0 0 0
+ 0.4129 1.3742 0.0000 H 0 0 0
+ -2.1189 -1.3091 0.0000 H 0 0 0
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+ -4.0441 -1.0451 0.0000 H 0 0 0
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+ 3 11 1 0
+ 3 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 7 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+146818-20-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -1.2946 -0.3620 0.0726 C 0 0 0
+ -2.3509 0.6187 0.0602 C 0 0 0
+ 0.1179 0.0314 0.1986 C 0 0 0
+ -1.6670 -1.6862 -0.0331 C 0 0 0
+ -3.6122 0.1599 -0.0592 C 0 0 0
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+ -3.3930 -1.6055 -0.1457 S 0 0 0
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+ -2.1454 1.6338 0.0000 H 0 0 0
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+ 16 26 1 0
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+ 19 29 1 0
+ 19 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+101328-75-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 51 54 1 V2000
+ -0.0427 -0.4475 -0.6457 C 0 0 0
+ -1.1927 -1.2147 -0.4289 C 0 0 0
+ -0.0112 0.9879 -0.9290 C 0 0 0
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+ 1.2681 1.2919 -1.0793 C 0 0 0
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+ -2.3145 0.9799 -0.0988 C 0 0 1
+ -3.5491 -1.1175 0.3330 C 0 0 0
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+ -4.3841 -0.3969 1.0261 C 0 0 0
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+ -4.3636 1.1028 1.0435 C 0 0 0
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+ -5.4249 -1.1068 1.8530 C 0 0 0
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+ -3.3602 0.0825 0.0000 H 0 0 0
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+ -0.6843 2.5671 0.0000 H 0 0 0
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+ 23 50 1 0
+ 23 51 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1126-76-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ 0.9503 0.0761 0.4481 C 0 0 0
+ -0.4554 0.2019 0.9764 C 0 0 0
+ 1.6900 1.2115 0.1738 C 0 0 0
+ 1.5022 -1.1744 0.2431 C 0 0 0
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+ -3.8483 0.4232 -0.8305 C 0 0 0
+ -3.6296 -0.7617 -0.0623 O 0 0 0
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+ 1.2463 2.1252 0.0000 H 0 0 0
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+ -2.7960 1.3898 0.0000 H 0 0 0
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+ 5 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146177-61-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ -0.6833 0.7627 -0.0032 C 0 0 0
+ -1.3709 -0.4536 -0.0026 C 0 0 0
+ 0.7774 0.7436 -0.0019 C 0 0 0
+ -1.6066 1.7511 0.0005 N 0 0 0
+ -0.6698 -1.6621 -0.0005 C 0 0 0
+ -2.7174 -0.1326 -0.0041 N 0 0 0
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+ -3.9879 1.9449 0.0076 N 0 0 0
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+ -2.3346 -2.4271 0.0000 H 0 0 0
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+ 18 32 1 0
+ 18 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+58-08-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.9156 0.2202 -0.0025 C 0 0 0
+ -0.4355 -1.0835 -0.0019 C 0 0 0
+ 0.0035 1.2915 -0.0013 C 0 0 0
+ -2.2928 0.1248 0.0012 N 0 0 0
+ 0.9342 -1.2917 -0.0006 N 0 0 0
+ -1.4957 -1.8956 -0.0029 N 0 0 0
+ 1.3262 1.0248 0.0004 N 0 0 0
+ -0.3927 2.4432 -0.0021 O 0 0 0
+ -2.5965 -1.1879 0.0039 C 0 0 0
+ -3.2436 1.2393 0.0021 C 0 0 0
+ 1.7768 -0.2416 0.0001 C 0 0 0
+ 1.4665 -2.6565 0.0005 C 0 0 0
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+ 13 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2243-78-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 0.6028 -0.6373 -0.0097 C 0 0 0
+ -0.8780 -0.5524 -0.0118 C 0 0 0
+ 1.3687 0.5271 0.0115 C 0 0 0
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+ 11 24 1 0
+ 16 25 1 0
+ 16 26 1 0
+ 17 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6287-38-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -3.2783 -0.6320 0.0003 C 0 0 0
+ -4.1913 0.1660 0.0012 O 0 0 0
+ -1.8862 -0.1568 0.0011 C 0 0 0
+ -0.8306 -1.0744 0.0002 C 0 0 0
+ -1.6120 1.2152 -0.0030 C 0 0 0
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+ -0.3056 1.6538 -0.0027 C 0 0 0
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+ -3.4803 -1.6567 0.0000 H 0 0 0
+ -1.0283 -2.1000 0.0000 H 0 0 0
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+ -0.1000 2.6778 0.0000 H 0 0 0
+ 2 1 2 0
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+ 8 6 1 0
+ 9 6 2 0
+ 10 9 1 0
+ 7 9 1 0
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+ 4 12 1 0
+ 5 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+81486-22-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 46 1 V2000
+ -1.1686 -0.5284 -0.1774 C 0 0 0
+ -2.0936 -1.5518 -0.1604 C 0 0 0
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+ -5.8619 1.0925 0.4255 N 0 3 0
+ 4.8616 -0.0586 0.1338 C 0 0 0
+ 3.4261 1.3292 -1.2277 O 0 0 0
+ -7.0085 1.4593 0.2407 O 0 0 0
+ -5.3593 1.1979 1.5300 O 0 5 0
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+ 7.1933 0.2690 0.2430 C 0 0 0
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+ 8.8909 0.2293 0.0000 H 0 0 0
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+ 7.6751 1.8973 0.0000 H 0 0 0
+ 7.2010 -0.8331 0.0000 H 0 0 0
+ 8.5253 -0.2196 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 23 44 1 0
+ 23 45 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16568-02-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 0.4350 -0.0802 -0.0011 N 0 0 0
+ -0.8501 0.4777 0.0006 N 0 0 0
+ 1.5179 0.7221 0.0010 C 0 0 0
+ 0.6016 -1.5357 0.0010 C 0 0 0
+ -1.8787 -0.2843 -0.0013 C 0 0 0
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+ -3.2611 0.3158 0.0005 C 0 0 0
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+ -2.8507 1.2613 0.0000 H 0 0 0
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+ -3.6715 -0.6297 0.0000 H 0 0 0
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+ 3 8 1 0
+ 4 9 1 0
+ 4 10 1 0
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+ 5 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1204-72-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -1.1819 0.6530 0.0405 C 0 0 0
+ -1.4883 -0.7283 -0.0395 C 0 0 0
+ 0.1630 1.0605 0.0606 C 0 0 0
+ -2.2288 1.5885 0.1041 C 0 0 0
+ -0.4413 -1.6639 -0.0977 C 0 0 0
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+ 4 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 8 19 1 0
+ 10 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+142438-58-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.0042 0.3120 -0.3405 C 0 0 0
+ 0.7325 -1.0363 -0.1950 C 0 0 0
+ 0.2257 -0.5658 -1.4457 O 0 0 0
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+ -3.7505 0.1393 0.2937 C 0 0 0
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+ 13 22 1 0
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+ 14 24 1 0
+ 14 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5307-14-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.3287 0.1211 0.0093 C 0 0 0
+ -0.0856 -1.2412 -0.1041 C 0 0 0
+ 0.7279 1.0063 0.0955 C 0 0 0
+ -1.7201 0.6251 0.0316 N 0 3 0
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+ -2.5088 0.1997 0.8564 O 0 5 0
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+ 10 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+118-82-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 75 76 1 V2000
+ -3.5333 2.5099 0.2799 C 0 0 0
+ -2.9208 1.2032 -0.1541 C 0 0 0
+ -2.7141 3.6707 -0.2880 C 0 0 0
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+ -1.7928 1.1995 -0.9519 C 0 0 0
+ -2.9261 -1.1984 -0.1590 C 0 0 0
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+ 31 75 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+92-54-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.7291 0.0796 0.2652 C 0 0 0
+ -0.6335 0.1891 0.5521 N 0 0 0
+ 1.5628 1.1809 0.4149 C 0 0 0
+ 1.2547 -1.1320 -0.1648 C 0 0 0
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+ 10 24 1 0
+ 11 25 1 0
+ 12 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1513-65-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ -2.3090 0.9030 -0.0001 F 0 0 0
+ -1.1533 0.2033 -0.0013 C 0 0 0
+ -0.0001 0.8471 0.0000 N 0 0 0
+ -1.1910 -1.1811 0.0019 C 0 0 0
+ 1.1534 0.2032 -0.0007 C 0 0 0
+ -0.0001 -1.8898 0.0011 C 0 0 0
+ 2.3091 0.9029 0.0012 F 0 0 0
+ 1.1911 -1.1808 -0.0027 C 0 0 0
+ -2.0896 -1.6759 0.0000 H 0 0 0
+ -0.0001 -2.9156 0.0000 H 0 0 0
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+ 2 1 1 0
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+ 5 3 1 0
+ 6 4 2 0
+ 7 5 1 0
+ 8 5 2 0
+ 6 8 1 0
+ 4 9 1 0
+ 6 10 1 0
+ 8 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1874-22-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 1.6182 0.1672 -0.0030 C 0 0 0
+ 0.6221 -0.7286 -0.0037 O 0 0 0
+ 1.0920 1.4134 -0.0004 C 0 0 0
+ 3.0631 -0.1550 0.0007 N 0 3 0
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+ -2.9600 0.0910 0.0006 C 0 0 0
+ -4.2280 -0.5077 0.0003 C 0 0 0
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+ -0.9895 2.0269 0.0000 H 0 0 0
+ -1.9240 -1.7001 0.0000 H 0 0 0
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+ 11 12 2 0
+ 5 6 2 0
+ 3 13 1 0
+ 6 14 1 0
+ 9 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2876-23-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -0.8395 0.5646 -0.0046 C 0 0 0
+ -0.7178 -0.8994 -0.0018 C 0 0 0
+ 0.2501 1.3265 -0.0042 N 0 0 0
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+ -1.8954 -1.6805 -0.0013 C 0 0 0
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+ -3.2244 0.3282 0.0035 C 0 0 0
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+ -3.1053 -1.0704 -0.0034 C 0 0 0
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+ 2.8595 -1.2820 0.0025 C 0 0 0
+ 3.8376 0.9146 0.0031 C 0 0 0
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+ -2.2386 2.1767 0.0000 H 0 0 0
+ -1.8335 -2.7233 0.0000 H 0 0 0
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+ -4.5957 1.9425 0.0000 H 0 0 0
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+ 12 20 1 0
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+ 14 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+606-20-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 1.1971 -0.3646 0.0176 C 0 0 0
+ -0.0002 0.3267 -0.0006 C 0 0 0
+ 2.4787 0.3756 0.0406 N 0 3 0
+ 1.1971 -1.7467 0.0203 C 0 0 0
+ -1.1969 -0.3644 -0.0221 C 0 0 0
+ -0.0003 1.8337 0.0033 C 0 0 0
+ 3.2254 0.3303 -0.9207 O 0 0 0
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+ -0.0001 -2.4380 0.0046 C 0 0 0
+ -2.4786 0.3756 -0.0411 N 0 3 0
+ -1.1968 -1.7470 -0.0252 C 0 0 0
+ -3.2240 0.3275 0.9210 O 0 0 0
+ -2.7880 1.0326 -1.0189 O 0 5 0
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+ 10 13 1 0
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+ 4 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+ 9 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+79748-81-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 60 61 1 V2000
+ -4.1375 0.2748 -0.0542 C 0 0 1
+ -5.3806 0.7801 0.6989 C 0 0 2
+ -4.5629 -0.2843 1.1900 O 0 0 0
+ -4.6608 -0.5055 -1.2329 C 0 0 0
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+ -1.6380 0.4627 0.1710 C 0 0 0
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+ -0.5000 1.2345 0.2752 C 0 0 0
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+ -5.3998 1.7849 0.0000 H 0 0 0
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+ 31 59 1 0
+ 31 60 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+602-64-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.5188 0.4963 0.1030 C 0 0 0
+ -0.4275 -0.9123 0.1009 C 0 0 0
+ 0.7062 1.3071 0.2146 C 0 0 0
+ -1.7683 1.1104 -0.0064 C 0 0 0
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+ -1.5160 -2.7179 0.0000 H 0 0 0
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+ 14 22 1 0
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+ 18 26 1 0
+ 19 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97461-42-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 34 1 V2000
+ -2.0022 -0.0134 -0.0036 C 0 0 0
+ -3.2042 -0.6267 -0.0027 O 0 0 0
+ -2.2237 1.3482 -0.0012 C 0 0 0
+ -0.7390 -0.6533 -0.0012 C 0 0 0
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+ -5.6291 0.0141 0.0013 N 0 3 0
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+ 16 29 1 0
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+ 18 32 1 0
+ 18 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96-29-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ -0.1104 -0.2330 0.2126 C 0 0 0
+ -1.5219 0.0990 0.6231 C 0 0 0
+ 0.7786 0.6867 0.1769 N 0 0 0
+ 0.2557 -1.6492 -0.1498 C 0 0 0
+ -2.3358 0.4829 -0.6142 C 0 0 0
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+ -2.7717 -0.4413 0.0000 H 0 0 0
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+ 3 6 1 0
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+ 2 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7320-37-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 49 1 V2000
+ -7.4323 0.4043 -0.3207 C 0 0 0
+ -8.6846 -0.4652 -0.1914 C 0 0 0
+ -8.2177 0.3667 0.8725 O 0 0 0
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+ -9.8131 -0.3077 0.0000 H 0 0 0
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+ 17 48 1 0
+ 17 49 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+37574-47-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 38 1 V2000
+ -0.1933 0.0798 0.0823 C 0 0 0
+ -1.6078 -0.3008 0.0781 C 0 0 0
+ 0.2163 1.4231 0.1809 C 0 0 0
+ 0.7732 -0.9412 -0.0099 C 0 0 0
+ -2.6349 0.6431 0.1701 C 0 0 0
+ -1.9435 -1.6726 -0.0233 C 0 0 0
+ -0.8223 2.5183 0.2862 C 0 0 0
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+ -3.2943 -2.0535 -0.0279 C 0 0 0
+ -1.6148 2.5290 -0.9027 O 0 0 0
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+ 20 32 1 0
+ 21 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+87185-24-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.7802 0.2926 -0.0196 C 0 0 0
+ -0.5478 -1.1043 0.0354 C 0 0 0
+ 0.3151 1.1728 -0.0472 C 0 0 0
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+ -2.9090 -1.4850 0.0367 C 0 0 0
+ 2.7321 1.6036 -0.0500 N 0 3 0
+ -4.5279 0.3968 -0.0274 N 0 3 0
+ 3.1998 -1.2075 0.0593 N 0 3 0
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+ 3.5992 1.4729 -0.8953 O 0 5 0
+ -5.4619 -0.3845 0.0024 O 0 0 0
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+ 6 23 1 0
+ 10 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3571-31-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ -0.9018 0.4186 0.1720 C 0 0 0
+ -0.9582 -0.9716 0.2902 C 0 0 0
+ 0.3976 1.1072 0.2864 C 0 0 0
+ -2.0689 1.1618 -0.0600 C 0 0 0
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+ -2.1698 -1.6031 0.1659 C 0 0 0
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+ 0.4593 2.3022 0.5065 O 0 0 0
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+ 20 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75476-80-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ -1.2310 0.6316 -0.0028 C 0 0 0
+ -1.6734 -0.6926 -0.0017 C 0 0 0
+ 0.1143 0.9181 -0.0021 C 0 0 0
+ -2.4707 1.4925 0.0015 C 0 0 0
+ -0.7321 -1.7252 0.0001 C 0 0 0
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+ -1.8041 2.2889 0.0000 H 0 0 0
+ -3.2040 2.2279 0.0000 H 0 0 0
+ -1.0461 -2.7151 0.0000 H 0 0 0
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+ 4 14 1 0
+ 4 15 1 0
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+ 6 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3697-24-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ 0.4682 0.7208 0.0019 C 0 0 0
+ -0.3823 -0.4011 0.0008 C 0 0 0
+ 1.9154 0.5004 0.0012 C 0 0 0
+ -0.0717 2.0190 -0.0022 C 0 0 0
+ -1.8297 -0.1803 0.0009 C 0 0 0
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+ -2.7312 -1.2480 0.0001 C 0 0 0
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+ -2.3770 -2.2391 0.0000 H 0 0 0
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+ 18 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-62-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 5 4 1 V2000
+ -0.4699 0.0000 0.0000 C 0 0 0
+ -1.0709 -1.6995 0.0350 Cl 0 0 0
+ -1.0709 0.8194 -1.4893 Cl 0 0 0
+ -1.0709 0.8801 1.4543 Cl 0 0 0
+ 1.4961 0.0000 0.0000 Br 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+101043-65-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ 0.8806 -0.3263 -0.0144 C 0 0 0
+ -0.4215 0.3607 0.0110 C 0 0 0
+ 2.1069 0.4914 0.0050 C 0 0 0
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+ 8 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 12 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105427-02-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 3.0925 0.2294 -0.8178 C 0 0 0
+ 2.0418 -0.5580 -0.0783 C 0 0 0
+ 3.0585 1.6869 -0.3535 C 0 0 0
+ 4.0371 0.7572 0.1156 O 0 0 0
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+ -0.2784 -0.9786 0.5359 C 0 0 0
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+ -2.3784 -0.8525 -0.8206 C 0 0 0
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+ 12 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+90-94-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 41 1 V2000
+ -0.0016 -1.6902 -0.0024 C 0 0 0
+ -1.2777 -0.9517 -0.0231 C 0 0 0
+ 1.2759 -0.9541 0.0199 C 0 0 0
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+ 20 39 1 0
+ 20 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+120-82-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -0.5080 0.5707 0.0029 C 0 0 0
+ -0.9418 -0.7441 0.0008 C 0 0 0
+ 0.8464 0.8515 0.0028 C 0 0 0
+ -1.6635 1.8663 -0.0014 Cl 0 0 0
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+ -0.3457 -2.7618 0.0000 H 0 0 0
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+ 3 7 2 0
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+ 7 9 1 0
+ 7 8 1 0
+ 3 10 1 0
+ 5 11 1 0
+ 8 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+110-85-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.7153 -1.1792 0.2699 C 0 0 0
+ -0.7153 -1.1792 -0.2699 C 0 0 0
+ 1.4320 0.0000 -0.2312 N 0 0 0
+ -1.4320 0.0000 0.2312 N 0 0 0
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+ -0.7153 1.1792 -0.2699 C 0 0 0
+ 0.5279 -2.1970 0.0000 H 0 0 0
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+ -1.6824 1.5477 0.0000 H 0 0 0
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+ 2 9 1 0
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+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+15503-86-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 57 57 1 V2000
+ -2.9416 2.2195 -0.6166 C 0 0 1
+ -3.9069 3.1114 0.1099 N 0 3 0
+ -1.8214 1.9902 0.3654 C 0 0 1
+ -3.6888 0.9342 -0.8688 C 0 0 0
+ -3.6537 2.8775 1.5586 C 0 0 0
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+ 28 57 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99152-10-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 31 1 V2000
+ 1.3181 -0.4609 -0.2285 C 0 0 1
+ 0.0553 -0.0311 0.4725 C 0 0 0
+ 2.4445 0.3374 0.2615 N 0 0 0
+ 1.5805 -1.9413 0.0554 C 0 0 0
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+ 12 31 1 0
+ 16 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+95-49-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.3143 0.9698 0.0017 C 0 0 0
+ -0.2950 -0.2720 0.0001 C 0 0 0
+ 1.6936 1.0626 0.0019 C 0 0 0
+ -0.5252 2.2213 -0.0029 C 0 0 0
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+ 5 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16354-52-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 45 1 V2000
+ -0.5330 0.0483 -0.0232 C 0 0 0
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+ -0.3265 3.2962 0.9553 C 0 0 0
+ -4.1850 -0.8763 0.0281 C 0 0 0
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+ 22 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+867-27-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ 1.7837 -0.0749 -0.0847 P 0 0 0
+ 0.4173 -0.5235 -0.8085 O 0 0 0
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+ 12 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+194-03-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 28 1 V2000
+ 0.7522 0.0892 -0.0020 C 0 0 0
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+ 16 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1888-89-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ 1.8707 0.3641 -0.4547 C 0 0 0
+ 0.6277 0.3641 0.4373 C 0 0 0
+ 3.1261 0.3641 0.4199 C 0 0 0
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+ 7 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+107-20-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 6 1 V2000
+ 1.2278 -0.0108 -0.4652 C 0 0 0
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+ 2 6 1 0
+ 2 7 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+54-88-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -0.5579 -0.2145 0.0001 C 0 0 0
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+ 18 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1576-35-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 1.5406 0.3368 -0.2387 S 0 0 0
+ -0.2101 0.1723 -0.1255 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+609-15-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
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+ 10 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+57817-89-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+116122 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98033-22-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
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+ 13 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 17 30 1 0
+ 17 31 1 0
+ 17 32 1 0
+ 18 33 1 0
+ 19 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111901-45-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 42 1 V2000
+ -1.2019 -0.1594 -0.2923 C 0 0 0
+ -2.0458 -1.3803 -0.5141 C 0 0 2
+ 0.1945 -0.2943 -0.2052 C 0 0 0
+ -1.7635 1.0770 -0.1794 C 0 0 0
+ -3.5019 -1.2667 -0.1071 C 0 0 1
+ -2.5391 -1.9482 0.7003 O 0 0 0
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+ 0.8051 -1.5658 -0.3126 C 0 0 0
+ -3.2609 1.2271 -0.2646 C 0 0 2
+ -0.9740 2.2063 0.0164 C 0 0 0
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+ 19 34 1 0
+ 19 35 1 0
+ 20 36 1 0
+ 21 37 1 0
+ 22 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97389-17-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.5722 -0.6252 -0.0017 C 0 0 0
+ -0.8854 -0.5273 -0.0010 C 0 0 0
+ 1.3243 0.5524 -0.0012 C 0 0 0
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+ 14 23 1 0
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+ 14 25 1 0
+ 15 26 1 0
+ 15 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+484-08-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ -0.0140 -0.4256 -0.1012 C 0 0 0
+ -1.2840 -1.0341 -0.1660 C 0 0 0
+ 0.0698 0.9858 0.0070 C 0 0 0
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+ -4.3276 -1.3429 0.0000 H 0 0 0
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+ 18 27 1 0
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+ 19 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57-64-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 57 59 1 V2000
+ -6.3094 0.4645 0.5940 C 0 0 0
+ -7.3223 1.5134 0.1804 C 0 0 1
+ -5.1795 1.1157 1.0706 C 0 0 0
+ -6.3595 -0.9140 0.5561 C 0 0 0
+ -6.4664 2.8107 0.1159 C 0 0 1
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+ -4.0929 0.3600 1.5088 C 0 0 0
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+ 1 2 1 0
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+ 28 56 1 0
+ 30 57 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106-40-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -2.7262 0.0001 0.0018 C 0 0 0
+ -2.0302 -1.2022 0.0013 C 0 0 0
+ -2.0304 1.2021 0.0014 C 0 0 0
+ -4.1234 0.0001 -0.0032 N 0 0 0
+ -0.6494 -1.1991 0.0005 C 0 0 0
+ -0.6491 1.1989 0.0006 C 0 0 0
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+ -2.5486 -2.1035 0.0000 H 0 0 0
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+ -4.6433 -0.9004 0.0000 H 0 0 0
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+ 2 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+80984-66-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 35 1 V2000
+ 0.7424 0.0001 -0.0026 C 0 0 0
+ -0.7427 -0.0002 -0.0020 C 0 0 0
+ 1.4691 1.1789 0.1784 C 0 0 0
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+ -0.7669 2.4994 0.3819 C 0 0 0
+ -2.8504 1.1755 0.1786 C 0 0 0
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+ -2.8497 -1.1774 -0.1813 C 0 0 0
+ -0.0007 2.8324 -0.8263 N 0 0 0
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+ -3.5506 -0.0010 -0.0012 C 0 0 0
+ 1.4681 3.2607 0.0000 H 0 0 0
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+ -3.3631 2.0753 0.0000 H 0 0 0
+ -1.4660 -3.2636 0.0000 H 0 0 0
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+ -0.0010 3.8680 0.0000 H 0 0 0
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+ 16 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+27108-42-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 12 1 V2000
+ -3.1755 -0.0492 0.0285 C 0 0 0
+ -4.0769 0.9188 0.2870 N 0 0 0
+ -2.0392 -0.1203 0.7473 O 0 0 0
+ -3.3905 -0.8608 -0.8499 O 0 0 0
+ -5.3133 0.9962 -0.4950 C 0 0 0
+ -1.1671 -1.0569 0.4972 N 0 0 0
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+ -3.6797 1.7587 0.0000 H 0 0 0
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+ -5.3714 0.0689 0.0000 H 0 0 0
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+ 3 6 1 0
+ 2 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+123-77-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 1.7425 0.0057 -0.0014 C 0 0 0
+ 0.4590 0.4168 -0.0004 N 0 0 0
+ 2.7403 0.9117 -0.0006 N 0 0 0
+ 2.0001 -1.1813 0.0020 O 0 0 0
+ -0.4590 -0.4168 -0.0011 N 0 0 0
+ -1.7425 -0.0057 -0.0001 C 0 0 0
+ -2.7403 -0.9117 -0.0009 N 0 0 0
+ -2.0001 1.1813 0.0016 O 0 0 0
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+ -3.7029 -0.6034 0.0000 H 0 0 0
+ -2.5260 -1.8995 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 2 0
+ 5 6 1 0
+ 6 7 1 0
+ 6 8 2 0
+ 3 9 1 0
+ 3 10 1 0
+ 7 11 1 0
+ 7 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+294-93-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ 1.0174 -2.1251 -0.4072 C 0 0 0
+ -0.2590 -2.3393 0.4086 C 0 0 0
+ 1.9649 -1.3942 0.3739 O 0 0 0
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+ -2.1378 -1.0223 0.4022 C 0 0 0
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+ -2.3427 0.2592 -0.4082 C 0 0 0
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+ -3.0348 0.8320 0.0000 H 0 0 0
+ -3.1228 -0.1864 0.0000 H 0 0 0
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+ -0.1890 3.1321 0.0000 H 0 0 0
+ -0.8557 3.0182 0.0000 H 0 0 0
+ -1.7920 2.5976 0.0000 H 0 0 0
+ 1 2 1 0
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+ 7 21 1 0
+ 7 22 1 0
+ 8 23 1 0
+ 8 24 1 0
+ 11 25 1 0
+ 11 26 1 0
+ 12 27 1 0
+ 12 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+207-08-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ -1.9852 -0.0002 0.0025 C 0 0 0
+ -1.2040 -1.1603 0.0032 C 0 0 0
+ -1.2038 1.1602 0.0032 C 0 0 0
+ -3.3833 0.0001 -0.0042 C 0 0 0
+ 0.2042 -0.7138 0.0038 C 0 0 0
+ -1.8785 -2.3695 0.0028 C 0 0 0
+ 0.2043 0.7134 0.0037 C 0 0 0
+ -1.8777 2.3692 0.0023 C 0 0 0
+ -4.0301 -1.2472 -0.0098 C 0 0 0
+ -4.0299 1.2480 -0.0053 C 0 0 0
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+ -3.2723 -2.3862 0.0015 C 0 0 0
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+ -3.2720 2.3864 -0.0002 C 0 0 0
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+ -1.3420 -3.2707 0.0000 H 0 0 0
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+ -5.0773 -1.3042 0.0000 H 0 0 0
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+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+36167-69-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 51 1 V2000
+ -5.8502 -1.3429 -0.4549 C 0 0 0
+ -6.5343 -1.7397 0.7137 C 0 0 0
+ -4.7826 -2.1448 -0.8935 C 0 0 0
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+ 28 52 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92339-11-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+106107 1 V2000
+ -1.9140 -2.6604 -0.0644 C 0 0 0
+ -1.8799 -3.6401 -1.0647 N 0 0 0
+ -3.1198 -2.0687 0.2839 C 0 0 0
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+ 62106 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+122587-22-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -1.0107 -0.3491 0.0037 C 0 0 0
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+ -0.3437 0.8568 0.0018 C 0 0 0
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+ 12 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105-60-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -1.1476 0.0152 -0.0688 C 0 0 0
+ -0.3927 -1.1333 -0.7044 C 0 0 0
+ -0.5790 1.2173 0.0333 N 0 0 0
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+ 8 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+879-39-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.2011 0.8745 0.0031 C 0 0 0
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+ -0.1163 1.7314 0.0028 C 0 0 0
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+ 4 8 2 0
+ 4 9 1 0
+ 5 10 2 0
+ 5 11 1 0
+ 7 12 1 0
+ 10 13 1 0
+ 7 10 1 0
+ 3 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+21846-26-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ 0.4038 -0.6277 0.0098 C 0 0 0
+ -1.0799 -0.6076 0.0007 C 0 0 0
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+ 15 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+39638-73-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ 0.7259 0.5650 -0.3710 C 0 0 1
+ -0.7049 0.2788 -0.2396 N 0 0 0
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+ 18 30 1 0
+ 18 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+122-97-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 0.6008 0.0019 -0.4509 C 0 0 0
+ 1.2465 -1.1965 -0.2091 C 0 0 0
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+ 10 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+41840-28-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 32 1 V2000
+ 3.9655 0.0614 0.0347 C 0 0 0
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+ 16 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+32740-01-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 38 1 V2000
+ 0.5054 0.0295 0.0033 C 0 0 0
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+ 20 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+140-10-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 0.9624 0.2664 -0.0009 C 0 0 0
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+ 10 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+32306-29-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
+ -2.0666 -0.1577 -0.0360 C 0 0 0
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+ 20 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+116355-83-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+109108 1 V2000
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+ 50109 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95-85-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -1.1591 0.8032 0.0018 C 0 0 0
+ -1.6781 -0.4896 0.0004 C 0 0 0
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+ 6 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+114460-41-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
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+ 17 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+ 20 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1330-20-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 54 1 V2000
+ -13.6068 0.6898 0.0505 C 0 0 0
+ -14.4819 -0.3073 0.4396 C 0 0 0
+ -12.3606 0.3598 -0.4480 C 0 0 0
+ -14.1106 -1.6341 0.3301 C 0 0 0
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+ -0.2785 2.8800 0.0038 C 0 0 0
+ -0.3747 -0.8905 0.1697 C 0 0 0
+ -2.1046 0.7966 0.8232 C 0 0 0
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+ 24 54 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2523-37-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.7419 -0.6099 -0.0005 C 0 0 0
+ -0.7420 -0.6096 0.0004 C 0 0 0
+ 1.2057 0.6881 -0.1977 C 0 0 0
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+ -3.4651 -0.0904 -0.0782 C 0 0 0
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+ 13 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146795-33-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ 2.7831 -0.1918 -0.2275 C 0 0 0
+ 3.7853 0.4496 0.4893 C 0 0 0
+ 1.4956 0.3526 -0.2726 N 0 0 0
+ 3.0638 -1.3717 -0.9038 C 0 0 0
+ 5.0556 -0.0903 0.5314 C 0 0 0
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+ 4.3378 -1.9037 -0.8619 C 0 0 0
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+ -0.9316 0.1270 -0.1185 C 0 0 0
+ 0.5912 -1.5506 0.4314 O 0 0 0
+ -2.0945 -0.6636 0.1979 C 0 0 0
+ -1.1505 1.4145 -0.5633 C 0 0 0
+ -3.2972 -0.0806 0.0273 C 0 0 0
+ -2.8770 1.5472 -0.5608 S 0 0 0
+ -4.6405 -0.6528 0.2715 N 0 3 0
+ -5.6354 0.0183 0.0632 O 0 0 0
+ -4.7508 -1.7947 0.6808 O 0 5 0
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+ -2.0227 -1.6476 0.0000 H 0 0 0
+ -0.4855 2.1434 0.0000 H 0 0 0
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+ 13 30 1 0
+ 14 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+616-72-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 1.1970 -0.0717 -0.0198 C 0 0 0
+ -0.0002 -0.7630 -0.0027 C 0 0 0
+ 1.1970 1.3104 -0.0183 C 0 0 0
+ 2.4788 -0.8118 -0.0336 N 0 3 0
+ -1.1970 -0.0720 0.0160 C 0 0 0
+ -0.0002 2.0017 0.0004 C 0 0 0
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+ 2.7926 -1.4682 -1.0104 O 0 0 0
+ 3.2199 -0.7643 0.9318 O 0 5 0
+ -1.1970 1.3106 0.0176 C 0 0 0
+ -2.4787 -0.8121 0.0339 N 0 3 0
+ -2.5020 2.0640 0.0379 C 0 0 0
+ -2.7895 -1.4683 1.0119 O 0 0 0
+ -3.2227 -0.7650 -0.9293 O 0 5 0
+ -0.0002 -1.7997 0.0000 H 0 0 0
+ -0.0002 3.0384 0.0000 H 0 0 0
+ 3.0204 1.1661 0.0000 H 0 0 0
+ 3.3998 2.5823 0.0000 H 0 0 0
+ 1.9836 2.9617 0.0000 H 0 0 0
+ -1.9837 2.9618 0.0000 H 0 0 0
+ -3.3998 2.5823 0.0000 H 0 0 0
+ -3.0203 1.1662 0.0000 H 0 0 0
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+ 7 17 1 0
+ 7 18 1 0
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+ 12 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+119-32-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.3374 0.0923 -0.0005 C 0 0 0
+ -0.0783 -1.2628 0.0909 C 0 0 0
+ 0.7070 0.9933 -0.0737 C 0 0 0
+ -1.7354 0.5775 -0.0260 N 0 3 0
+ 1.2266 -1.7209 0.1093 C 0 0 0
+ -1.2203 -2.2428 0.1711 C 0 0 0
+ 2.0186 0.5366 -0.0555 C 0 0 0
+ -2.4493 0.3280 -0.9808 O 0 0 0
+ -2.1720 1.2263 0.9078 O 0 5 0
+ 2.2753 -0.8256 0.0364 C 0 0 0
+ 3.0770 1.4450 -0.1289 N 0 0 0
+ 0.5128 2.0122 0.0000 H 0 0 0
+ 1.4169 -2.7405 0.0000 H 0 0 0
+ -1.8958 -1.4557 0.0000 H 0 0 0
+ -2.0074 -2.9183 0.0000 H 0 0 0
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+ 3 12 1 0
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+ 6 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 10 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91642-47-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 33 1 V2000
+ -2.0051 0.0505 -0.0042 C 0 0 0
+ -3.1607 -0.6466 -0.0035 O 0 0 0
+ -2.3229 1.3934 -0.0012 C 0 0 0
+ -0.7004 -0.4979 -0.0022 C 0 0 0
+ -4.1952 0.2052 -0.0001 C 0 0 0
+ -3.7235 1.4720 0.0014 C 0 0 0
+ 0.3809 0.3230 -0.0032 C 0 0 0
+ -5.6248 -0.1793 0.0021 N 0 3 0
+ 1.6834 -0.2244 -0.0012 C 0 0 0
+ -6.4869 0.6811 0.0052 O 0 0 0
+ -5.9389 -1.3561 0.0009 O 0 5 0
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+ 3.9148 -0.2480 0.0002 C 0 0 0
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+ 6.4131 -0.2799 0.0019 C 0 0 0
+ 7.6735 0.5875 0.0009 C 0 0 0
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+ -1.6528 2.1934 0.0000 H 0 0 0
+ -0.5695 -1.5332 0.0000 H 0 0 0
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+ 0.2500 1.3583 0.0000 H 0 0 0
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+ 16 28 1 0
+ 17 29 1 0
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+ 18 31 1 0
+ 18 32 1 0
+ 18 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+921-14-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 0.0221 -0.3418 -0.4439 N 0 0 0
+ -1.1032 0.5486 -0.1293 C 0 0 0
+ 1.2014 0.2125 0.2344 C 0 0 0
+ -0.2643 -1.6177 0.1917 N 0 0 0
+ -2.3566 0.0644 -0.8610 C 0 0 0
+ -1.3568 0.5364 1.3795 C 0 0 0
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+ 1.4886 1.6146 -0.3062 C 0 0 0
+ -0.7951 1.5081 0.0000 H 0 0 0
+ 0.4095 0.8357 0.0000 H 0 0 0
+ -1.2262 -1.9182 0.0000 H 0 0 0
+ 0.4769 -2.3005 0.0000 H 0 0 0
+ -2.7197 1.0045 0.0000 H 0 0 0
+ -3.2967 -0.2987 0.0000 H 0 0 0
+ -1.9935 -0.8757 0.0000 H 0 0 0
+ -1.4052 1.5430 0.0000 H 0 0 0
+ -2.3634 0.4880 0.0000 H 0 0 0
+ -1.3084 -0.4702 0.0000 H 0 0 0
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+ 0.5013 1.8168 0.0000 H 0 0 0
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+ 7 19 1 0
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+ 8 22 1 0
+ 8 23 1 0
+ 8 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64-19-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ -0.0528 -0.0008 -0.0015 C 0 0 0
+ -1.2410 0.9262 0.0004 C 0 0 0
+ 1.1914 0.5028 0.0004 O 0 0 0
+ -0.2202 -1.1974 0.0004 O 0 0 0
+ -0.6218 1.7199 0.0000 H 0 0 0
+ -2.0347 1.5454 0.0000 H 0 0 0
+ -1.8602 0.1325 0.0000 H 0 0 0
+ 2.1246 0.8805 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+105052-39-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.4502 -0.2907 -0.0018 C 0 0 0
+ -1.8262 -0.5827 -0.0018 C 0 0 0
+ 0.0020 1.1039 -0.0004 C 0 0 0
+ 0.5154 -1.3073 0.0027 C 0 0 0
+ -2.7759 0.5270 0.0000 C 0 0 0
+ -2.2250 -1.9219 -0.0032 C 0 0 0
+ 1.3800 1.3075 0.0000 C 0 0 0
+ -0.9970 2.1722 0.0001 C 0 0 0
+ 1.8096 -0.9638 0.0033 O 0 0 0
+ 0.0769 -2.6445 0.0069 C 0 0 0
+ -2.3171 1.8610 0.0018 C 0 0 0
+ -4.0974 0.2752 -0.0005 O 0 0 0
+ -1.2594 -2.9279 -0.0044 C 0 0 0
+ 2.2074 0.1864 -0.0010 C 0 0 0
+ -5.0459 1.3745 0.0014 C 0 0 0
+ 3.6708 0.4097 -0.0011 N 0 3 0
+ 4.4319 -0.5412 -0.0019 O 0 0 0
+ 4.1857 1.7287 -0.0002 O 0 5 0
+ -3.2453 -2.1691 0.0000 H 0 0 0
+ 1.7831 2.2768 0.0000 H 0 0 0
+ -0.6931 3.1770 0.0000 H 0 0 0
+ 0.7781 -3.4258 0.0000 H 0 0 0
+ -3.0215 2.6394 0.0000 H 0 0 0
+ -1.5681 -3.9313 0.0000 H 0 0 0
+ -4.2511 2.0603 0.0000 H 0 0 0
+ -5.7317 2.1693 0.0000 H 0 0 0
+ -5.8407 0.6887 0.0000 H 0 0 0
+ 1 2 2 0
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+ 10 22 1 0
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+ 13 24 1 0
+ 15 25 1 0
+ 15 26 1 0
+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+140-29-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.0352 0.0024 -0.5092 C 0 0 0
+ 0.6074 -1.1962 -0.2602 C 0 0 0
+ 0.6097 1.1981 -0.2549 C 0 0 0
+ -1.4364 0.0050 -1.0638 C 0 0 0
+ 1.8947 -1.1986 0.2431 C 0 0 0
+ 1.8974 1.1957 0.2485 C 0 0 0
+ -2.4033 0.0002 0.0461 C 0 0 0
+ 2.5398 -0.0025 0.4974 C 0 0 0
+ -3.1495 -0.0035 0.9027 N 0 0 0
+ 0.0833 -2.0700 0.0000 H 0 0 0
+ 0.0883 2.0735 0.0000 H 0 0 0
+ -0.9273 0.8876 0.0000 H 0 0 0
+ -1.9482 0.8860 0.0000 H 0 0 0
+ 2.4161 -2.0740 0.0000 H 0 0 0
+ 2.4215 2.0695 0.0000 H 0 0 0
+ 3.5587 -0.0038 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
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+ 6 8 2 0
+ 2 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+111574-85-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 40 1 V2000
+ -0.0498 1.0459 -0.0203 C 0 0 1
+ -0.9370 0.0560 -0.6362 N 0 0 0
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+ -4.3260 -1.3577 0.1170 C 0 0 0
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+ -0.1428 5.8887 0.6455 C 0 0 0
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+ 24 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92-24-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ -0.0001 0.7339 -0.0051 C 0 0 0
+ -0.0001 -0.7356 -0.0011 C 0 0 0
+ 1.2138 1.4342 -0.0056 C 0 0 0
+ -1.2135 1.4342 -0.0026 C 0 0 0
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+ 17 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+118-52-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.6996 -1.2057 -0.0001 C 0 0 0
+ -0.8150 -1.1436 0.0003 C 0 0 0
+ 1.1041 0.2108 -0.0003 N 0 0 0
+ 1.2097 -1.9111 1.2581 C 0 0 0
+ 1.2091 -1.9112 -1.2585 C 0 0 0
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+ -0.0297 0.9348 0.0000 C 0 0 0
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+ -0.0554 2.1499 -0.0005 O 0 0 0
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+ 5 16 1 0
+ 5 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1565-94-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 73 74 1 V2000
+ 0.0459 4.4997 -0.1967 C 0 0 0
+ -1.0156 3.5421 0.2799 C 0 0 0
+ 1.3649 3.7777 -0.2980 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78-93-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.4666 0.0259 -0.0013 C 0 0 0
+ -0.7721 0.8843 0.0012 C 0 0 0
+ 1.8292 0.6695 -0.0001 C 0 0 0
+ 0.3672 -1.1776 0.0007 O 0 0 0
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+ 5 12 1 0
+ 5 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+608-71-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ 0.0001 -1.8338 -0.0001 C 0 0 0
+ -1.2013 -1.1389 0.0000 C 0 0 0
+ 1.2011 -1.1393 -0.0001 C 0 0 0
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+ 2.8398 -2.0830 -0.0010 Br 0 0 0
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+ -2.8358 1.1914 0.0004 Br 0 0 0
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+ 0.0002 2.8263 -0.0006 Br 0 0 0
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+ 9 12 1 0
+ 7 9 2 0
+ 4 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91-44-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ -0.7459 0.4633 0.0901 C 0 0 0
+ -1.1051 -0.8747 -0.1604 C 0 0 0
+ 0.5950 0.8091 0.1472 C 0 0 0
+ -1.7068 1.3933 0.2774 O 0 0 0
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+ -2.5242 -1.2287 -0.2186 C 0 0 0
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+ -3.8413 1.9464 0.4057 O 0 0 0
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+ 3.5535 0.4205 1.3104 C 0 0 0
+ 3.3854 1.6652 -1.8735 C 0 0 0
+ 3.8986 -0.9209 1.9605 C 0 0 0
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+ 17 33 1 0
+ 17 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+56-18-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ 0.0000 -0.4161 0.0000 N 0 0 0
+ -1.1786 0.4608 0.0000 C 0 0 0
+ 1.1786 0.4608 0.0000 C 0 0 0
+ -2.4488 -0.3921 0.0000 C 0 0 0
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+ -3.6763 0.5212 0.0000 C 0 0 0
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+ -4.8959 -0.2977 0.0000 N 0 0 0
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+ 9 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+121-32-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 0.8315 0.1791 -0.0038 C 0 0 0
+ -0.1698 -0.7710 -0.0039 C 0 0 0
+ 0.5064 1.5356 -0.0005 C 0 0 0
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+ -1.0624 2.9517 0.0000 H 0 0 0
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+ 11 21 1 0
+ 11 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+60-80-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.4223 -0.1453 -0.0026 N 0 0 0
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+ -3.7165 0.3253 0.0014 C 0 0 0
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+ 9 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6923-22-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 27 1 V2000
+ 1.6317 0.1719 -0.1096 P 0 0 0
+ 0.7173 -0.9196 -0.8610 O 0 0 0
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+ 14 27 1 0
+ 14 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+154028-32-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ -1.5293 -0.1519 -0.0013 C 0 0 0
+ -2.5175 0.8354 0.0007 C 0 0 0
+ -0.1050 0.2270 0.0001 C 0 0 0
+ -1.8967 -1.5002 0.0012 C 0 0 0
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+ 13 28 1 0
+ 14 29 1 0
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+ 17 31 1 0
+ 17 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+618-87-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 1.1985 -0.0597 -0.0036 C 0 0 0
+ 0.0002 -0.7495 -0.0029 C 0 0 0
+ 1.2020 1.3216 -0.0020 C 0 0 0
+ 2.4789 -0.8022 0.0002 N 0 3 0
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+ 0.0001 2.0175 0.0002 C 0 0 0
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+ 2.4765 -2.0202 0.0040 O 0 5 0
+ -1.2022 1.3213 0.0005 C 0 0 0
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+ -3.5349 -0.1953 0.0021 O 0 0 0
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+ 10 12 2 0
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+ 6 9 1 0
+ 2 14 1 0
+ 3 15 1 0
+ 9 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4460-86-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ -1.2073 -0.4509 0.1080 C 0 0 0
+ -1.1230 0.9398 0.2925 C 0 0 0
+ -0.0326 -1.2124 0.0162 C 0 0 0
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+ 13 21 1 0
+ 13 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 14 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+94-20-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ 1.0470 -0.8720 -0.0109 C 0 0 0
+ -0.2600 -2.0533 -0.0450 S 0 0 0
+ 1.8700 -0.7842 1.0960 C 0 0 0
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+ 15 24 1 0
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+ 17 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50648-96-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ -1.4747 0.2202 0.0083 C 0 0 0
+ -2.6269 0.9853 -0.1089 C 0 0 0
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+ 16 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+147151-67-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 81 85 1 V2000
+ 6.4940 0.6600 -0.0832 C 0 0 2
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+ 7.7399 0.4197 0.7692 C 0 0 1
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+ 37 81 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+68-11-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 0.9555 0.0007 -0.0012 C 0 0 0
+ -0.2162 0.9484 0.0016 C 0 0 0
+ 2.2084 0.4823 -0.0004 O 0 0 0
+ 0.7671 -1.1928 0.0008 O 0 0 0
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+ -2.6723 -0.5602 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+42308-20-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 1.8203 0.2388 0.0205 C 0 0 0
+ 0.4232 0.1630 0.0425 N 0 0 0
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+ 4 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+ 11 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+157730-37-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -0.8881 0.5234 0.0039 C 0 0 0
+ -0.7665 -0.8889 0.0031 C 0 0 0
+ 0.2377 1.3125 0.0029 C 0 0 0
+ -2.2483 0.7929 0.0000 N 0 0 0
+ 0.4272 -1.4634 0.0015 N 0 0 0
+ -2.0219 -1.3894 0.0044 N 0 0 0
+ 1.4944 0.6763 0.0011 C 0 0 0
+ -2.8944 -0.4104 -0.0028 C 0 0 0
+ -2.8739 2.1176 -0.0004 C 0 0 0
+ 1.5476 -0.7405 0.0005 C 0 0 0
+ 2.6239 1.3900 -0.0003 N 0 0 0
+ -4.2594 -0.5717 -0.0064 N 0 0 0
+ 2.8108 -1.3685 -0.0017 C 0 0 0
+ 3.7982 0.8075 -0.0024 C 0 0 0
+ 3.9250 -0.5805 -0.0032 C 0 0 0
+ 0.1642 2.3407 0.0000 H 0 0 0
+ -1.9417 2.5578 0.0000 H 0 0 0
+ -3.3141 3.0498 0.0000 H 0 0 0
+ -3.8061 1.6774 0.0000 H 0 0 0
+ -4.8760 0.2544 0.0000 H 0 0 0
+ -4.6665 -1.5188 0.0000 H 0 0 0
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+ 4.8611 -1.0122 0.0000 H 0 0 0
+ 1 2 2 0
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+ 9 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+85-48-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ -1.9236 0.2795 -0.0744 S 0 0 0
+ -2.8390 -0.5603 -0.7643 O 0 0 0
+ -1.5869 1.6092 -0.4458 O 0 0 0
+ -2.4394 0.3675 1.3548 O 0 0 0
+ -0.4007 -0.6057 -0.0313 C 0 0 0
+ 0.8200 0.0908 -0.0173 C 0 0 0
+ -0.4021 -1.9666 -0.0058 C 0 0 0
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+ 0.8521 1.4272 -0.0357 N 0 0 0
+ 0.7903 -2.6861 0.0284 C 0 0 0
+ 1.9924 -2.0464 0.0366 C 0 0 0
+ 3.2533 0.0564 0.0313 C 0 0 0
+ 1.9878 2.0817 -0.0223 C 0 0 0
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+ -3.4535 0.5405 0.0000 H 0 0 0
+ -1.2982 -2.4719 0.0000 H 0 0 0
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+ 2 1 2 0
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+ 7 16 1 0
+ 10 17 1 0
+ 11 18 1 0
+ 12 19 1 0
+ 13 20 1 0
+ 14 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+631-64-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.1050 1.7257 -0.0702 C 0 0 0
+ 0.0346 0.3193 -0.6070 C 0 0 0
+ 1.1727 2.4937 -0.3382 O 0 0 0
+ -0.8020 2.1636 0.5973 O 0 0 0
+ 1.5534 -0.7218 0.0818 Br 0 0 0
+ -1.6486 -0.5182 -0.0319 Br 0 0 0
+ 0.9810 0.7881 0.0000 H 0 0 0
+ 2.0301 3.1104 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+25799-70-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 50 1 V2000
+ 1.1083 0.4947 -0.2393 C 0 0 0
+ 0.2257 -0.5619 -0.5371 C 0 0 0
+ 2.4226 0.2003 0.2076 C 0 0 0
+ 0.7066 1.8347 -0.3845 C 0 0 0
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+ -0.6653 2.1544 -0.8576 N 0 3 0
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+ -0.1241 -2.9829 -0.6517 C 0 0 0
+ -1.9244 -0.3601 0.2120 C 0 0 0
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+ -0.9744 1.9432 -2.0166 O 0 0 0
+ -1.4806 2.6277 -0.0864 O 0 5 0
+ 2.4909 -3.4131 0.2376 C 0 0 0
+ 0.3601 -4.2434 -0.4854 C 0 0 0
+ -3.3879 -0.2497 -0.2201 C 0 0 0
+ 5.1880 2.2874 1.1424 C 0 0 0
+ 1.6652 -4.4559 -0.0408 C 0 0 0
+ -4.2892 -0.2958 1.0154 C 0 0 0
+ -5.6945 -0.1899 0.6006 N 0 0 0
+ -6.5016 -0.2403 1.8269 C 0 0 0
+ -5.8677 1.1553 0.0362 C 0 0 0
+ -0.9893 0.6916 0.0000 H 0 0 0
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+ -4.8228 -1.1532 0.0000 H 0 0 0
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+ -7.5095 -0.3032 0.0000 H 0 0 0
+ -6.4387 -1.2482 0.0000 H 0 0 0
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+ -5.9967 2.1569 0.0000 H 0 0 0
+ -6.8693 1.0263 0.0000 H 0 0 0
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+ 26 48 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+50285-71-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 0.6056 0.0065 -0.2295 N 0 0 0
+ -0.6134 0.5808 -0.2042 C 0 0 0
+ 1.7953 0.8237 -0.4808 C 0 0 0
+ 0.7254 -1.2619 -0.0271 N 0 0 0
+ -1.6923 -0.1436 0.1531 N 0 0 0
+ -0.7397 1.7515 -0.5034 O 0 0 0
+ 2.3486 1.3413 0.8484 C 0 0 0
+ 1.8270 -1.7809 -0.0499 O 0 0 0
+ -2.0971 -0.2100 1.5595 C 0 0 0
+ -2.4603 -0.8646 -0.8650 C 0 0 0
+ 1.9122 -0.0821 0.0000 H 0 0 0
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+ -2.2449 0.6913 0.0000 H 0 0 0
+ -2.9984 -0.3578 0.0000 H 0 0 0
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+ 9 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5275-46-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.2339 -0.3730 0.0000 C 0 0 0
+ -1.1069 0.2175 0.0000 N 0 3 0
+ 1.2375 0.6942 0.0000 N 0 0 0
+ 0.4099 -1.2386 1.2493 C 0 0 0
+ 0.4099 -1.2387 -1.2492 C 0 0 0
+ -1.2390 1.4283 0.0000 O 0 0 0
+ -2.0894 -0.5023 0.0000 O 0 5 0
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+ -0.4853 -1.4206 0.0000 H 0 0 0
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+ 2 7 1 0
+ 3 8 2 0
+ 4 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+28564-83-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.6416 -0.8970 -0.1732 C 0 0 0
+ -0.7349 -0.6255 0.0095 C 0 0 0
+ 1.5619 0.2904 -0.3710 C 0 0 0
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+ -1.1664 0.6478 0.0766 C 0 0 0
+ -1.6237 -1.6527 0.1171 O 0 0 0
+ 0.7043 1.4473 -0.9017 C 0 0 0
+ 2.1379 0.6607 0.8833 O 0 0 0
+ -0.3521 1.7091 0.0184 O 0 0 0
+ -2.6461 0.8920 0.2247 C 0 0 0
+ 2.2464 -0.4571 0.0000 H 0 0 0
+ -2.2869 -2.4192 0.0000 H 0 0 0
+ 1.6584 1.7894 0.0000 H 0 0 0
+ 0.6530 2.4595 0.0000 H 0 0 0
+ 2.9905 1.2088 0.0000 H 0 0 0
+ -2.4811 1.8920 0.0000 H 0 0 0
+ -3.6461 1.0570 0.0000 H 0 0 0
+ -2.8111 -0.1080 0.0000 H 0 0 0
+ 1 2 1 0
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+ 2 5 2 0
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+ 3 11 1 0
+ 6 12 1 0
+ 7 13 1 0
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+ 8 15 1 0
+ 10 16 1 0
+ 10 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4081-23-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ 0.0885 0.4669 0.2353 P 0 0 0
+ -1.2600 1.1948 0.7039 O 0 0 0
+ 1.4046 1.2740 0.6918 O 0 0 0
+ -0.1449 -0.8604 1.1140 O 0 0 0
+ 0.0942 0.1834 -1.2173 O 0 0 0
+ -2.3255 0.4978 0.2430 C 0 0 0
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+ -1.0552 -1.6726 0.3723 C 0 0 0
+ -2.2947 -0.8728 0.0579 C 0 0 0
+ -3.4919 1.2004 -0.0521 C 0 0 0
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+ -3.4123 -1.5347 -0.4197 C 0 0 0
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+ 16 27 1 0
+ 17 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+142438-64-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -0.0054 0.2181 -0.0971 C 0 0 0
+ 0.8156 -0.8444 0.0317 C 0 0 0
+ 0.8048 1.4424 -0.2026 C 0 0 0
+ -1.4795 0.1614 -0.1328 C 0 0 0
+ 2.2277 -0.3076 0.0112 C 0 0 0
+ 0.4040 -2.2876 0.1688 C 0 0 0
+ 2.1123 1.1345 -0.1391 O 0 0 0
+ 0.3583 2.5652 -0.3290 O 0 0 0
+ -2.1734 -0.0456 1.0032 O 0 0 0
+ -2.0674 0.3015 -1.1868 O 0 0 0
+ 2.9146 -0.6284 1.3402 C 0 0 0
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+ -3.6239 -0.1013 0.9681 C 0 0 0
+ 2.1906 -1.3144 0.0000 H 0 0 0
+ -0.3243 -1.5915 0.0000 H 0 0 0
+ -0.5514 -2.6073 0.0000 H 0 0 0
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+ -0.6940 -2.7598 0.0000 H 0 0 0
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+ -3.6626 0.9054 0.0000 H 0 0 0
+ -4.6306 -0.1400 0.0000 H 0 0 0
+ -3.5852 -1.1080 0.0000 H 0 0 0
+ 1 2 2 0
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+ 13 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+36274-29-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.7230 0.7269 -0.0600 C 0 0 0
+ 0.4793 -0.6355 -0.0699 C 0 0 0
+ 2.2108 0.9830 -0.1101 C 0 0 0
+ -0.3571 1.5932 -0.0038 C 0 0 0
+ -0.7733 -1.0641 -0.0305 N 0 0 0
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+ -1.5811 1.0917 0.0384 N 0 0 0
+ -1.7769 -0.2117 0.0174 C 0 0 0
+ -3.1870 -0.7416 0.0606 C 0 0 0
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+ -0.2085 2.6210 0.0000 H 0 0 0
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+ -3.5523 0.2305 0.0000 H 0 0 0
+ -4.1591 -1.1069 0.0000 H 0 0 0
+ -2.8217 -1.7137 0.0000 H 0 0 0
+ 1 2 2 0
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+ 7 16 1 0
+ 7 17 1 0
+ 10 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+63-75-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -0.0889 0.3448 0.0137 C 0 0 0
+ 0.7204 -0.9168 0.0996 C 0 0 0
+ 0.4641 1.5443 -0.0529 C 0 0 0
+ -1.5547 0.2423 -0.0030 C 0 0 0
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+ -2.2334 1.2481 -0.0720 O 0 0 0
+ 2.6262 0.4305 0.4147 C 0 0 0
+ 2.8681 -1.8767 -0.0081 C 0 0 0
+ -3.5949 -1.0686 0.0416 C 0 0 0
+ -0.2468 -1.3671 0.0000 H 0 0 0
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+ -0.1647 2.4061 0.0000 H 0 0 0
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+ 10 21 1 0
+ 11 22 1 0
+ 11 23 1 0
+ 11 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17096-47-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ -0.8203 1.4410 -0.8798 C 0 0 0
+ -1.7720 0.6978 -0.0502 N 0 0 0
+ 0.5864 1.2969 -0.2957 C 0 0 0
+ -1.7482 -0.7030 -0.0408 N 0 3 0
+ -2.7484 1.4194 0.7696 C 0 0 0
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+ -2.5394 -1.3208 0.6490 O 0 0 0
+ -0.9364 -1.3029 -0.7223 O 0 5 0
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+ -0.4900 2.2910 0.0000 H 0 0 0
+ -1.5522 1.9851 0.0000 H 0 0 0
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+ -3.4818 1.9614 0.0000 H 0 0 0
+ -3.2904 0.6860 0.0000 H 0 0 0
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+ 9 11 1 0
+ 1 12 1 0
+ 1 13 1 0
+ 3 14 1 0
+ 3 15 1 0
+ 5 16 1 0
+ 5 17 1 0
+ 5 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+94500-44-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ 0.3637 -0.8750 -0.0430 C 0 0 0
+ -1.0079 -1.1756 -0.1200 C 0 0 0
+ 0.7992 0.4512 -0.2126 C 0 0 0
+ 1.3277 -1.9447 0.2192 C 0 0 0
+ -1.9341 -0.1367 -0.3677 C 0 0 0
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+ -0.1419 1.4687 -0.4578 C 0 0 0
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+ -2.8207 -2.7742 -0.0321 C 0 0 0
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+ -2.9957 3.0021 0.7696 Cl 0 0 0
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+ 17 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+84-68-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.7409 -0.6845 -0.0311 C 0 0 0
+ -0.7409 -0.6845 0.0313 C 0 0 0
+ 1.4644 0.3611 0.5427 C 0 0 0
+ 1.4133 -1.7324 -0.6584 C 0 0 0
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+ -3.5101 -0.6851 0.1473 C 0 0 0
+ 4.9052 -0.6861 -0.2064 N 0 0 0
+ -4.9052 -0.6859 0.2066 N 0 0 0
+ 0.9184 -2.6392 0.0000 H 0 0 0
+ -0.9186 -2.6393 0.0000 H 0 0 0
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+ 3.2720 -2.6449 0.0000 H 0 0 0
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+ -3.2722 -2.6448 0.0000 H 0 0 0
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+ 7 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 12 22 1 0
+ 15 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108612-45-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 57 61 1 V2000
+ 2.7270 0.8854 0.7977 N 0 0 0
+ 1.4969 1.2058 0.2990 C 0 0 0
+ 3.6237 1.8237 0.3136 C 0 0 0
+ 3.0391 -0.2379 1.6849 C 0 0 0
+ 0.3339 0.5092 0.5510 N 0 0 0
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+ 3.3951 -1.4468 0.8586 C 0 0 0
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+ -5.0317 1.0110 -0.7343 N 0 0 0
+ -7.2814 -0.4095 -0.2042 C 0 0 0
+ -6.1883 1.4490 -1.2265 C 0 0 0
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+ 26 52 1 0
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+ 30 56 1 0
+ 31 57 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+67604-48-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ -1.9696 0.5685 0.1103 C 0 0 0
+ -1.3275 -0.6811 0.1062 C 0 0 0
+ -1.1626 1.7932 0.2071 C 0 0 0
+ -3.3681 0.6541 0.0137 C 0 0 0
+ 0.0078 -0.8161 0.2425 O 0 0 0
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+ 14 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+73870-33-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.6541 -0.3234 -0.0540 N 0 0 0
+ 0.2320 -1.4702 0.0520 C 0 0 0
+ -0.0223 0.9710 -0.3905 C 0 0 0
+ -1.9264 -0.4298 0.1304 N 0 0 0
+ 1.7278 -1.1479 -0.1863 C 0 0 0
+ 1.7194 0.6704 0.1463 S 0 0 0
+ -2.6400 0.5526 0.0338 O 0 0 0
+ -0.7170 -2.0002 0.0000 H 0 0 0
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+ 0.2627 2.0199 0.0000 H 0 0 0
+ -1.0397 1.3536 0.0000 H 0 0 0
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+ 1 3 1 0
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+ 2 5 1 0
+ 3 6 1 0
+ 4 7 2 0
+ 5 6 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+147293-13-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 0.3473 -0.4006 0.0018 C 0 0 0
+ -1.1133 -0.3869 0.0011 C 0 0 0
+ 1.0314 0.8175 0.0009 C 0 0 0
+ 1.2742 -1.3868 -0.0022 N 0 0 0
+ -1.7770 0.8638 -0.0005 C 0 0 0
+ -1.8188 -1.5169 0.0014 N 0 0 0
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+ -1.0282 2.0553 -0.0018 C 0 0 0
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+ -3.1314 -1.5021 0.0004 C 0 0 0
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+ -3.8477 -0.3091 -0.0003 C 0 0 0
+ 0.8559 2.9195 0.0000 H 0 0 0
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+ -3.6478 -2.4026 0.0000 H 0 0 0
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+ -4.8856 -0.3263 0.0000 H 0 0 0
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+ 13 20 1 0
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+ 14 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+579-07-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.9784 0.6661 -0.0714 C 0 0 0
+ -2.0568 -0.3585 -0.0034 C 0 0 0
+ -1.2636 1.8414 -0.1736 O 0 0 0
+ 0.4357 0.2533 -0.0085 C 0 0 0
+ -3.0702 -0.3130 1.1110 C 0 0 0
+ -2.1192 -1.2261 -0.8415 O 0 0 0
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+ 0.7683 -1.0997 0.1209 C 0 0 0
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+ 3.0925 -0.5222 0.1096 C 0 0 0
+ -3.0238 0.7202 0.0000 H 0 0 0
+ -4.1034 -0.2666 0.0000 H 0 0 0
+ -3.1166 -1.3462 0.0000 H 0 0 0
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+ 10 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+146-39-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 51 1 V2000
+ 1.5526 0.6469 -0.1888 C 0 0 0
+ 0.3328 1.2446 -0.5576 C 0 0 0
+ 2.5309 1.4322 0.4710 C 0 0 0
+ 1.8172 -0.7032 -0.4666 C 0 0 0
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+ 3.0134 -1.2467 -0.0929 C 0 0 0
+ -2.1091 0.8386 -0.7042 C 0 0 2
+ -0.6954 0.7286 -2.6612 O 0 0 0
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+ 3.2705 -2.5538 -0.3615 O 0 0 0
+ -2.0438 0.8658 0.7512 N 0 0 0
+ -3.1509 -0.1669 -1.1934 C 0 0 0
+ 4.5796 -2.8290 0.1411 C 0 0 0
+ -1.6716 -0.4503 1.2518 C 0 0 0
+ -3.3375 1.2564 1.2944 C 0 0 0
+ -3.8045 -0.8347 0.0247 C 0 0 1
+ -2.6969 -1.5090 0.8466 C 0 0 1
+ -4.4309 0.2677 0.8904 C 0 0 0
+ -2.0234 -2.5661 0.0099 C 0 0 0
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+ -2.8818 2.1446 0.0000 H 0 0 0
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+ -1.0657 -2.2843 0.0000 H 0 0 0
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+ 23 46 1 0
+ 24 47 1 0
+ 24 48 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5589-96-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 1.3157 0.9288 -0.0698 C 0 0 0
+ 0.4548 -0.2094 -0.5538 C 0 0 0
+ 2.6357 0.9224 -0.3132 O 0 0 0
+ 0.8170 1.8495 0.5332 O 0 0 0
+ 1.0265 -1.7517 0.1848 Cl 0 0 0
+ -1.4130 0.1140 -0.0323 Br 0 0 0
+ 1.5137 -0.3654 0.0000 H 0 0 0
+ 3.7060 0.9172 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+119584-53-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ 2.5713 0.5661 0.3810 C 0 0 0
+ 1.8062 -0.5792 0.5239 N 0 0 0
+ 3.8673 0.3764 -0.1208 C 0 0 0
+ 2.2006 1.8892 0.6734 C 0 0 0
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+ 0.4393 -0.4778 1.0412 C 0 0 0
+ 3.9525 -1.3809 -0.3668 S 0 0 0
+ 4.7447 1.4145 -0.3187 C 0 0 0
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+ 1.7694 -2.8766 0.2561 O 0 0 0
+ -0.5185 -0.2815 -0.1056 C 0 0 0
+ 4.3536 2.7075 -0.0168 C 0 0 0
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+ -0.1020 -0.2313 -1.2387 O 0 0 0
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+ -4.1631 0.1311 -0.4410 C 0 0 0
+ -4.9055 1.2744 -0.6695 C 0 0 0
+ -4.7125 -0.9191 0.2708 C 0 0 0
+ -6.1954 1.3700 -0.1812 C 0 0 0
+ -6.0021 -0.8235 0.7588 C 0 0 0
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+ 12 27 1 0
+ 15 28 1 0
+ 15 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 21 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+77-47-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ 0.0000 -1.0524 0.0000 C 0 0 0
+ -1.2007 -0.1330 0.0002 C 0 0 0
+ 1.2007 -0.1329 -0.0002 C 0 0 0
+ 0.0002 -2.0820 1.4802 Cl 0 0 0
+ -0.0002 -2.0820 -1.4802 Cl 0 0 0
+ -0.7327 1.1121 0.0001 C 0 0 0
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+ -1.7210 2.5393 0.0003 Cl 0 0 0
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+ 1 2 1 0
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+ 1 5 1 0
+ 2 6 2 0
+ 2 7 1 0
+ 3 8 2 0
+ 3 9 1 0
+ 6 10 1 0
+ 8 11 1 0
+ 6 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+70-11-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.2054 0.3582 0.0043 C 0 0 0
+ 0.7586 -0.8002 0.0069 C 0 0 0
+ 0.2140 1.4959 -0.0018 O 0 0 0
+ -1.6557 0.1085 0.0030 C 0 0 0
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+ -2.5534 1.1807 0.0006 C 0 0 0
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+ -3.9110 0.9385 -0.0010 C 0 0 0
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+ -1.4794 -2.0076 0.0000 H 0 0 0
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+ -3.8688 -2.4055 0.0000 H 0 0 0
+ -5.4140 -0.5384 0.0000 H 0 0 0
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+ 9 10 1 0
+ 2 11 1 0
+ 2 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7467-29-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ -1.1529 -0.4065 0.0012 C 0 0 0
+ -2.0679 -1.4753 -0.0005 C 0 0 0
+ 0.1857 -0.6527 -0.0005 N 0 0 0
+ -1.6252 0.9111 -0.0013 C 0 0 0
+ -3.4282 -1.2118 0.0013 C 0 0 0
+ -1.6096 -2.7886 -0.0043 N 0 0 0
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+ -2.9681 1.1572 -0.0054 C 0 0 0
+ -3.8787 0.1020 0.0046 C 0 0 0
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+ 2.8390 -1.2335 0.0019 C 0 0 0
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+ -2.2897 -3.5776 0.0000 H 0 0 0
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+ 12 27 1 0
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+ 15 29 1 0
+ 16 30 1 0
+ 16 31 1 0
+ 16 32 1 0
+ 17 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6344-66-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 1.0205 -0.3858 -0.0012 C 0 0 0
+ -0.4469 -0.1640 -0.0004 C 0 0 0
+ 1.6751 0.8426 -0.0009 C 0 0 0
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+ -3.0630 0.7706 0.0013 C 0 0 0
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+ 14 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7230-71-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ -0.5736 0.0560 -0.0023 C 0 0 0
+ -1.9647 -0.4237 -0.0014 C 0 0 0
+ -0.3362 1.4553 0.0002 C 0 0 0
+ 0.4245 -0.8139 0.0001 N 0 0 0
+ -3.0209 0.5110 0.0020 C 0 0 0
+ -2.2510 -1.7907 -0.0042 C 0 0 0
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+ -1.4601 2.3886 0.0030 C 0 0 0
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+ -2.7313 1.9418 0.0040 C 0 0 0
+ -4.3449 0.0519 0.0029 C 0 0 0
+ -3.5615 -2.2113 -0.0037 C 0 0 0
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+ 19 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55557-02-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -0.5740 0.3884 0.0650 C 0 0 0
+ 0.3053 -0.7720 0.4406 C 0 0 0
+ -0.1155 1.6028 -0.1547 C 0 0 0
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+ -2.7573 1.0698 -0.3721 O 0 0 0
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+ -3.9507 -1.3101 0.0091 C 0 0 0
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+ 9 18 1 0
+ 9 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+ 11 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+554-84-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.4799 0.1583 0.0033 C 0 0 0
+ 0.5070 -0.8080 0.0031 C 0 0 0
+ -0.1374 1.4981 0.0009 C 0 0 0
+ -1.9052 -0.2404 0.0000 N 0 3 0
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+ -2.2074 -1.4203 -0.0029 O 0 5 0
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+ 5 9 2 0
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+ 3 12 1 0
+ 6 13 1 0
+ 9 14 1 0
+ 10 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+301-12-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 27 1 V2000
+ 2.3816 -0.2014 0.0493 P 0 0 0
+ 0.7571 0.6919 -0.9789 S 0 0 0
+ 3.7112 -0.0948 -0.8523 O 0 0 0
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+ 13 26 1 0
+ 13 27 1 0
+ 13 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111-71-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ 0.7411 -0.5406 -0.0287 C 0 0 0
+ -0.5240 0.2736 0.2495 C 0 0 0
+ 1.9678 0.3657 0.0926 C 0 0 0
+ -1.7507 -0.6327 0.1283 C 0 0 0
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+ -2.9968 0.1692 0.4023 C 0 0 0
+ 4.4597 0.4579 -0.0644 C 0 0 0
+ -3.8508 0.2667 -0.4459 O 0 0 0
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+ 7 20 1 0
+ 7 21 1 0
+ 7 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+93673-34-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 38 1 V2000
+ 2.0109 0.1169 0.1259 C 0 0 0
+ 1.8760 -1.3214 0.2055 C 0 0 0
+ 3.3279 0.5505 0.1467 C 0 0 0
+ 0.9256 0.9962 0.0419 C 0 0 0
+ 3.2765 -1.8854 0.2869 C 0 0 0
+ 0.6475 -1.8799 0.1961 C 0 0 0
+ 4.2162 -0.6639 0.2504 C 0 0 0
+ 3.5626 1.8955 0.0745 C 0 0 0
+ -0.4245 0.4192 0.0381 C 0 0 0
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+ -1.5499 1.2202 -0.0396 C 0 0 0
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+ 20 32 1 0
+ 21 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+393-52-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.1797 0.1278 -0.0026 C 0 0 0
+ -1.2624 -0.7605 -0.0013 C 0 0 0
+ -0.4166 1.5065 -0.0014 C 0 0 0
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+ -3.3589 -0.9238 0.0000 H 0 0 0
+ -1.8866 3.0031 0.0000 H 0 0 0
+ -3.7490 1.4607 0.0000 H 0 0 0
+ 1 2 2 0
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+ 4 8 2 0
+ 4 9 1 0
+ 5 10 2 0
+ 7 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+ 10 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+132-64-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 23 1 V2000
+ 0.7377 -0.5167 -0.0014 C 0 0 0
+ -0.7377 -0.5165 -0.0008 C 0 0 0
+ 1.1173 0.8331 -0.0008 C 0 0 0
+ 1.7042 -1.5162 0.0026 C 0 0 0
+ -1.1170 0.8329 0.0001 C 0 0 0
+ -1.7046 -1.5163 -0.0014 C 0 0 0
+ 0.0001 1.5930 0.0001 O 0 0 0
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+ 3.0410 -1.1755 0.0011 C 0 0 0
+ -2.4687 1.1568 0.0013 C 0 0 0
+ -3.0409 -1.1756 -0.0011 C 0 0 0
+ 3.4191 0.1573 -0.0008 C 0 0 0
+ -3.4190 0.1577 0.0015 C 0 0 0
+ 1.4206 -2.5162 0.0000 H 0 0 0
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+ 2.7634 2.1535 0.0000 H 0 0 0
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+ -2.7635 2.1535 0.0000 H 0 0 0
+ -3.7660 -1.9203 0.0000 H 0 0 0
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+ 6 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+ 10 18 1 0
+ 11 19 1 0
+ 12 20 1 0
+ 13 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+36355-01-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ 0.7417 0.0026 0.0001 C 0 0 0
+ -0.7417 0.0028 0.0006 C 0 0 0
+ 1.4418 0.8552 0.8524 C 0 0 0
+ 1.4411 -0.8547 -0.8489 C 0 0 0
+ -1.4417 0.8557 -0.8522 C 0 0 0
+ -1.4412 -0.8538 0.8495 C 0 0 0
+ 2.8229 0.8508 0.8477 C 0 0 0
+ 0.5021 2.0160 2.0123 Br 0 0 0
+ 2.8218 -0.8507 -0.8452 C 0 0 0
+ 0.5003 -2.0200 -2.0033 Br 0 0 0
+ -2.8224 0.8514 -0.8479 C 0 0 0
+ -0.5017 2.0165 -2.0119 Br 0 0 0
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+ -0.5007 -2.0195 2.0038 Br 0 0 0
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+ -3.5118 0.0026 0.0008 C 0 0 0
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+ -5.4028 0.0024 0.0010 Br 0 0 0
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+ -3.2690 1.7857 0.0000 H 0 0 0
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+ 15 17 1 0
+ 16 18 1 0
+ 9 15 1 0
+ 13 16 2 0
+ 7 19 1 0
+ 9 20 1 0
+ 11 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+130005-62-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ 0.5192 -0.2049 0.0025 C 0 0 0
+ -0.9501 -0.0779 0.0017 C 0 0 0
+ 1.0326 1.1000 0.0004 C 0 0 0
+ 1.3852 -1.2963 -0.0002 C 0 0 0
+ -1.2320 1.2957 -0.0009 C 0 0 0
+ -1.9908 -1.0043 0.0025 C 0 0 0
+ 2.4108 1.2931 0.0011 C 0 0 0
+ -0.0318 1.9877 -0.0017 N 0 0 0
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+ 0.8345 -2.6991 -0.0050 C 0 0 0
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+ -3.3011 -0.5639 0.0007 C 0 0 0
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+ -3.5797 0.7987 -0.0011 C 0 0 0
+ -4.3198 -1.4648 0.0010 O 0 0 0
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+ -5.1017 -2.1562 0.0000 H 0 0 0
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+ 13 24 1 0
+ 14 25 1 0
+ 14 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3697-30-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
+ 0.5590 0.3504 -0.0258 C 0 0 0
+ -0.0037 -0.9943 -0.1615 C 0 0 0
+ 2.0208 0.5011 0.0166 C 0 0 0
+ -0.2725 1.4548 0.0547 C 0 0 0
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+ 2.8352 -0.6470 -0.0740 C 0 0 0
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+ -2.2256 -0.0634 -0.1194 C 0 0 0
+ -1.9616 -2.5571 -0.3455 C 0 0 0
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+ -2.5351 2.3823 0.0849 C 0 0 0
+ -3.6275 -0.2073 -0.1602 C 0 0 0
+ -2.1891 -3.1577 1.0432 C 0 0 0
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+ -3.8773 2.1758 0.0340 C 0 0 0
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+ -3.1671 -2.7872 0.0000 H 0 0 0
+ -2.5596 -4.1357 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 2 5 2 0
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+ 17 31 1 0
+ 17 32 1 0
+ 17 33 1 0
+ 18 34 1 0
+ 19 35 1 0
+ 20 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+14918-69-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -1.1578 0.7047 -0.0024 C 0 0 0
+ -1.1579 -0.7047 -0.0018 C 0 0 0
+ 0.1261 1.4278 -0.0019 C 0 0 0
+ -2.3694 1.3967 0.0023 C 0 0 0
+ 0.1261 -1.4278 -0.0006 C 0 0 0
+ -2.3694 -1.3967 -0.0018 C 0 0 0
+ 1.3913 0.6720 -0.0007 C 0 0 0
+ 0.1417 2.6437 -0.0029 O 0 0 0
+ -3.5737 0.6873 0.0076 C 0 0 0
+ -2.3785 2.7520 0.0013 O 0 0 0
+ 1.3913 -0.6720 -0.0001 C 0 0 0
+ 0.1417 -2.6437 0.0003 O 0 0 0
+ -3.5737 -0.6873 -0.0024 C 0 0 0
+ -2.3786 -2.7520 -0.0016 O 0 0 0
+ 2.9012 1.5287 0.0000 Cl 0 0 0
+ 2.9012 -1.5287 0.0019 Cl 0 0 0
+ -4.4838 1.2075 0.0000 H 0 0 0
+ -2.3855 3.8003 0.0000 H 0 0 0
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+ 7 11 2 0
+ 9 13 1 0
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+ 10 18 1 0
+ 13 19 1 0
+ 14 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+620-02-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 0.5904 -0.1540 -0.0019 C 0 0 0
+ -0.5492 -0.8782 -0.0011 O 0 0 0
+ 0.2407 1.1817 -0.0008 C 0 0 0
+ 1.9057 -0.6707 0.0016 C 0 0 0
+ -1.6019 -0.0517 0.0004 C 0 0 0
+ -1.1598 1.2269 0.0007 C 0 0 0
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+ -3.0476 -0.4771 0.0010 C 0 0 0
+ 0.8801 1.9830 0.0000 H 0 0 0
+ 2.0582 -1.6844 0.0000 H 0 0 0
+ -1.7410 2.0713 0.0000 H 0 0 0
+ -3.3370 0.5063 0.0000 H 0 0 0
+ -4.0310 -0.7665 0.0000 H 0 0 0
+ -2.7582 -1.4605 0.0000 H 0 0 0
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+ 5 8 1 0
+ 5 6 2 0
+ 3 9 1 0
+ 4 10 1 0
+ 6 11 1 0
+ 8 12 1 0
+ 8 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+286-62-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ 1.1737 0.7994 -0.4444 C 0 0 0
+ 1.2571 -0.7469 -0.5398 C 0 0 0
+ 2.2775 0.0459 0.0662 O 0 0 0
+ 0.2351 1.1466 0.7216 C 0 0 0
+ 0.3246 -1.3145 0.5178 C 0 0 0
+ -1.0898 1.6759 0.1749 C 0 0 0
+ -1.0338 -1.6413 -0.0291 C 0 0 0
+ -1.7981 0.6265 -0.6782 C 0 0 0
+ -2.1030 -0.6069 0.1889 C 0 0 0
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+ -0.5340 0.5301 0.0000 H 0 0 0
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+ 0.1443 -2.2836 0.0000 H 0 0 0
+ 1.1359 -1.8743 0.0000 H 0 0 0
+ -0.6599 2.5630 0.0000 H 0 0 0
+ -1.9440 2.1678 0.0000 H 0 0 0
+ -1.8399 -2.2087 0.0000 H 0 0 0
+ -0.6276 -2.5395 0.0000 H 0 0 0
+ -2.3305 1.4561 0.0000 H 0 0 0
+ -2.7706 0.4654 0.0000 H 0 0 0
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+ 8 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+110-91-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.7409 -1.1783 0.2627 C 0 0 0
+ -0.6878 -1.1487 -0.2817 C 0 0 0
+ 1.4743 -0.0001 -0.2185 N 0 0 0
+ -1.3708 0.0001 0.2196 O 0 0 0
+ 0.7411 1.1782 0.2628 C 0 0 0
+ -0.6877 1.1488 -0.2816 C 0 0 0
+ 0.5347 -2.1985 0.0000 H 0 0 0
+ 1.7082 -1.5625 0.0000 H 0 0 0
+ -1.6653 -1.5063 0.0000 H 0 0 0
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+ -1.6652 1.5065 0.0000 H 0 0 0
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+ 1 8 1 0
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+ 2 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+53499-68-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 40 1 V2000
+ -3.4433 -0.2107 -0.3443 C 0 0 0
+ -4.8335 -0.1082 -0.4265 N 0 0 0
+ -2.8463 -1.4607 -0.2191 C 0 0 0
+ -2.6590 0.9373 -0.3937 C 0 0 0
+ -5.5495 0.2343 0.6627 C 0 0 0
+ -5.5136 -0.3731 -1.6968 C 0 0 0
+ -1.4756 -1.5661 -0.1382 C 0 0 0
+ -1.2880 0.8405 -0.3134 C 0 0 0
+ -5.5615 -0.6668 1.8706 C 0 0 0
+ -6.1842 1.2678 0.6708 O 0 0 0
+ -0.6838 -0.4143 -0.1821 C 0 0 0
+ 0.6756 -0.5145 -0.1021 N 0 0 0
+ 1.4043 0.5491 -0.1428 N 0 0 0
+ 2.7631 0.4489 -0.0629 C 0 0 0
+ 3.5549 1.6011 -0.1068 C 0 0 0
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+ -3.4315 -2.3143 0.0000 H 0 0 0
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+ -5.8892 0.5913 0.0000 H 0 0 0
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+ 21 38 1 0
+ 21 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+491-35-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.3465 0.8854 -0.0026 C 0 0 0
+ 0.0022 -0.4882 -0.0015 C 0 0 0
+ 0.6134 1.8153 -0.0014 N 0 0 0
+ -1.7057 1.2454 0.0010 C 0 0 0
+ 1.3631 -0.8465 0.0004 C 0 0 0
+ -1.0104 -1.4612 -0.0017 C 0 0 0
+ 1.8822 1.4850 0.0007 C 0 0 0
+ -2.6608 0.2762 0.0054 C 0 0 0
+ 2.2931 0.1541 0.0010 C 0 0 0
+ 1.7828 -2.2939 0.0021 C 0 0 0
+ -2.3155 -1.0739 -0.0031 C 0 0 0
+ -1.9813 2.2533 0.0000 H 0 0 0
+ -0.7636 -2.4765 0.0000 H 0 0 0
+ 2.6043 2.2402 0.0000 H 0 0 0
+ -3.6696 0.5487 0.0000 H 0 0 0
+ 3.3117 -0.0787 0.0000 H 0 0 0
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+ 8 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+ 10 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121-87-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 1.1742 0.1824 -0.0035 C 0 0 0
+ 0.1168 -0.7085 -0.0029 C 0 0 0
+ 0.9351 1.5445 -0.0019 C 0 0 0
+ 2.5653 -0.3230 0.0002 N 0 3 0
+ -1.1834 -0.2398 -0.0006 C 0 0 0
+ -0.3616 2.0200 0.0003 C 0 0 0
+ 3.4979 0.4605 -0.0003 O 0 0 0
+ 2.7776 -1.5223 0.0039 O 0 5 0
+ -1.4267 1.1287 0.0010 C 0 0 0
+ -2.5108 -1.3586 -0.0004 Cl 0 0 0
+ -2.7399 1.6066 0.0032 N 0 0 0
+ 0.2995 -1.7295 0.0000 H 0 0 0
+ 1.7307 2.2099 0.0000 H 0 0 0
+ -0.5398 3.0418 0.0000 H 0 0 0
+ -2.9201 2.6280 0.0000 H 0 0 0
+ -3.5344 0.9399 0.0000 H 0 0 0
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+ 5 10 1 0
+ 9 11 1 0
+ 6 9 1 0
+ 2 12 1 0
+ 3 13 1 0
+ 6 14 1 0
+ 11 15 1 0
+ 11 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+89-40-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.6657 0.5292 -0.0030 C 0 0 0
+ -1.0897 -0.8150 -0.0013 C 0 0 0
+ 0.6881 0.8247 -0.0023 C 0 0 0
+ -1.8999 1.3426 0.0005 C 0 0 0
+ -2.5672 -0.7730 -0.0018 C 0 0 0
+ -0.1504 -1.8338 0.0004 C 0 0 0
+ 1.6162 -0.2048 0.0001 C 0 0 0
+ -2.9595 0.5138 0.0041 N 0 0 0
+ -1.9491 2.5561 0.0009 O 0 0 0
+ -3.3038 -1.7386 -0.0007 O 0 0 0
+ 1.2004 -1.5231 0.0004 C 0 0 0
+ 3.0626 0.1096 0.0004 N 0 3 0
+ 3.8818 -0.7918 0.0025 O 0 0 0
+ 3.4337 1.2697 -0.0015 O 0 5 0
+ 1.0062 1.8141 0.0000 H 0 0 0
+ -0.4575 -2.8267 0.0000 H 0 0 0
+ -3.9506 0.8264 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 12 13 2 0
+ 12 14 1 0
+ 5 8 1 0
+ 7 11 1 0
+ 3 15 1 0
+ 6 16 1 0
+ 8 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+59-49-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 16 1 V2000
+ -0.2491 0.7170 -0.0027 C 0 0 0
+ -0.2294 -0.6775 -0.0003 C 0 0 0
+ 1.0816 1.1343 -0.0022 N 0 0 0
+ -1.4588 1.3937 0.0001 C 0 0 0
+ 1.0705 -1.0618 0.0015 O 0 0 0
+ -1.4234 -1.3818 -0.0005 C 0 0 0
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+ -2.6434 0.6834 0.0053 C 0 0 0
+ -2.6249 -0.7006 -0.0032 C 0 0 0
+ 3.0688 0.0211 0.0011 O 0 0 0
+ 1.4162 2.1147 0.0000 H 0 0 0
+ -1.4744 2.4295 0.0000 H 0 0 0
+ -1.4145 -2.4177 0.0000 H 0 0 0
+ -3.5482 1.1879 0.0000 H 0 0 0
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+ 7 10 2 0
+ 5 7 1 0
+ 8 9 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 6 13 1 0
+ 8 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+85-84-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ 1.7214 0.3753 0.1359 C 0 0 0
+ 0.8909 -0.8287 0.1192 C 0 0 0
+ 3.1183 0.2464 -0.0555 C 0 0 0
+ 1.1635 1.6438 0.3305 C 0 0 0
+ -0.4523 -0.7480 0.2985 N 0 0 0
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+ 3.3469 2.6183 0.1571 C 0 0 0
+ -2.4970 0.1791 -0.2061 C 0 0 0
+ -3.2504 1.0942 -0.9463 C 0 0 0
+ -3.1341 -0.6568 0.7156 C 0 0 0
+ -4.6148 1.1702 -0.7591 C 0 0 0
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+ -2.7089 -1.5893 0.0000 H 0 0 0
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+ -6.2624 0.3251 0.0000 H 0 0 0
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+ 12 25 1 0
+ 12 26 1 0
+ 13 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+75-87-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 6 1 V2000
+ -0.0515 0.0000 0.1311 C 0 0 0
+ 0.7651 0.0000 1.3977 C 0 0 0
+ 1.0515 0.0000 -1.2951 Cl 0 0 0
+ -1.0915 -1.4722 0.0866 Cl 0 0 0
+ -1.0915 1.4721 0.0866 Cl 0 0 0
+ 1.9713 0.0000 1.3384 O 0 0 0
+ 0.7651 0.9047 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 2 0
+ 2 7 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+94-75-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.2215 0.0151 0.0034 C 0 0 0
+ 0.7147 -1.0097 0.0015 C 0 0 0
+ 0.1998 1.3366 0.0034 C 0 0 0
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+ -2.2458 0.9718 0.0029 C 0 0 0
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+ -3.7312 0.7180 -0.0011 C 0 0 0
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+ -4.5886 1.7509 0.0010 O 0 0 0
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+ 10 13 2 0
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+ 3 14 1 0
+ 5 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 12 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+103-70-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.1204 -0.0094 -0.4985 C 0 0 0
+ 0.5400 -1.2067 -0.2544 C 0 0 0
+ 0.5337 1.1967 -0.2857 C 0 0 0
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+ -2.4636 -0.0124 -0.0865 C 0 0 0
+ 2.4930 0.0090 0.4099 C 0 0 0
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+ -1.4397 -1.0086 0.0000 H 0 0 0
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+ 6 8 2 0
+ 2 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+640-15-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ 2.0192 -0.0108 0.0030 P 0 0 0
+ 0.3154 -0.8716 -0.9194 S 0 0 0
+ 2.2206 -0.6545 1.4650 O 0 0 0
+ 3.3219 -0.3037 -0.8965 O 0 0 0
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+ -1.0008 -0.0120 -0.0143 C 0 0 0
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+ 12 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+30560-19-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ -0.2398 -0.0229 0.2263 P 0 0 0
+ 1.0475 -0.5444 -0.6458 N 0 0 0
+ -0.1731 1.5787 0.3762 O 0 0 0
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+ 9 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78-63-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 53 1 V2000
+ 1.4891 -1.2202 -0.4111 C 0 0 0
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+ 20 54 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+24279-91-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 44 1 V2000
+ 0.0088 1.3999 -0.0233 C 0 0 0
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+ -3.5441 1.2239 1.5802 C 0 0 0
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+ 22 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+89-59-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 2.0497 -0.8371 -0.0251 N 0 3 0
+ 2.7884 -0.7723 -0.9913 O 0 5 0
+ 2.3405 -1.5523 0.9169 O 0 0 0
+ 0.8018 -0.0419 0.0070 C 0 0 0
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+ -0.3025 2.0806 0.1078 C 0 0 0
+ -1.5907 0.0650 -0.0099 C 0 0 0
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+ 8 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+25917-89-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.6327 0.1439 0.0112 C 0 0 0
+ -0.2181 -1.1768 -0.0956 C 0 0 0
+ 0.3026 1.1564 0.0985 C 0 0 0
+ -2.0769 0.4674 0.0255 N 0 3 0
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+ 12 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+77-83-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 0.9745 -1.4511 -0.5174 C 0 0 0
+ -0.4367 -1.9749 -0.2437 C 0 0 0
+ 1.2493 0.0045 -0.2401 C 0 0 0
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+ 15 28 1 0
+ 15 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106-65-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ 1.9025 -0.0732 -0.0010 C 0 0 0
+ 0.5308 0.5509 0.0001 C 0 0 0
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+ 6 16 1 0
+ 6 17 1 0
+ 10 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7597-18-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -1.1900 0.5948 -0.0027 C 0 0 0
+ -1.6021 -0.7517 -0.0014 C 0 0 0
+ 0.1703 0.8941 -0.0019 C 0 0 0
+ -2.3295 1.3561 0.0009 N 0 0 0
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+ -2.3607 2.3979 0.0000 H 0 0 0
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+ 6 8 2 0
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+ 3 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+90-34-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 41 1 V2000
+ -0.1086 -0.1582 0.0592 C 0 0 0
+ -1.3534 -0.8036 0.2347 C 0 0 0
+ -0.0685 1.2024 -0.1431 C 0 0 0
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+ -1.2447 1.9551 -0.1774 C 0 0 0
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+ -2.5702 -2.7309 0.5956 C 0 0 0
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+ 19 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+156-43-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.5321 -0.3824 0.0027 C 0 0 0
+ 0.3885 -1.4195 0.0014 C 0 0 0
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+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+104010-37-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 54 1 V2000
+ -0.0258 2.6337 0.1886 N 0 0 0
+ -1.0862 2.7013 1.2087 C 0 0 1
+ 1.2654 2.0905 0.2792 C 0 0 0
+ -0.8904 3.0626 -0.7310 C 0 0 0
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+ 34 51 1 0
+ 14 52 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78448-07-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ 0.2704 -0.9475 0.0021 C 0 0 0
+ -1.1632 -0.6542 0.0015 C 0 0 0
+ 1.4754 -0.1252 0.0013 C 0 0 0
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+ 21 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2435-76-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -0.8816 0.3554 0.0030 C 0 0 0
+ -0.2360 -0.9667 0.0011 C 0 0 0
+ -0.0584 1.4846 0.0028 C 0 0 0
+ -2.1267 0.4651 -0.0004 N 0 3 0
+ 1.1143 -1.0138 -0.0007 N 0 0 0
+ -0.8983 -1.9871 0.0008 O 0 0 0
+ 1.2498 1.3348 0.0010 N 0 0 0
+ -3.2464 0.5637 -0.0035 N 0 5 0
+ 1.8285 0.1251 -0.0007 C 0 0 0
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+ -0.4588 2.3973 0.0000 H 0 0 0
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+ 1 4 2 0
+ 2 5 1 0
+ 2 6 2 0
+ 3 7 2 0
+ 4 8 2 0
+ 5 9 1 0
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+ 3 11 1 0
+ 5 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2385-85-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 26 1 V2000
+ 0.6485 0.4744 0.0000 C 0 0 1
+ 1.2941 1.4142 0.0000 C 0 0 2
+ -1.0299 0.4834 0.0000 C 0 0 2
+ 0.6636 -1.0569 0.0000 C 0 0 1
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+ -1.0299 -1.0479 0.0000 C 0 0 2
+ -2.0958 1.7625 0.0000 C 0 0 0
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+ -0.5375 -0.2642 0.0000 C 0 0 1
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+ 4 9 1 0
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+ 7 14 1 0
+ 9 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2425-79-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ -5.4495 -0.2064 -0.4317 C 0 0 0
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+ 8 25 1 0
+ 9 26 1 0
+ 9 27 1 0
+ 11 28 1 0
+ 11 29 1 0
+ 12 30 1 0
+ 13 31 1 0
+ 13 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+156243-44-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ -0.4414 0.2903 -0.0035 C 0 0 0
+ -0.5436 -1.1246 -0.0016 C 0 0 0
+ 0.8280 0.8897 -0.0025 C 0 0 0
+ -1.5546 1.0329 -0.0007 N 0 0 0
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+ -3.9824 1.2823 0.0074 C 0 0 0
+ 4.4190 -0.1469 0.0040 C 0 0 0
+ 0.5612 -2.9490 0.0000 H 0 0 0
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+ 13 22 1 0
+ 13 23 1 0
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+ 14 25 1 0
+ 14 26 1 0
+ 14 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+481-74-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ -1.1426 0.8628 0.0742 C 0 0 0
+ -0.9712 -0.5354 0.0792 C 0 0 0
+ 0.0377 1.7446 0.2041 C 0 0 0
+ -2.4166 1.4013 -0.0582 C 0 0 0
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+ 13 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+ 15 25 1 0
+ 15 26 1 0
+ 17 27 1 0
+ 18 28 1 0
+ 19 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55792-21-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 62 62 1 V2000
+ 0.0069 0.5697 1.2152 C 0 0 0
+ -1.2480 1.1708 1.1530 C 0 0 0
+ 1.0704 1.2517 1.7840 C 0 0 0
+ 0.1866 -0.6855 0.7240 O 0 0 0
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+ 27 62 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+490-91-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -0.8985 0.0224 0.0032 C 0 0 0
+ -0.2861 -1.3218 0.0014 C 0 0 0
+ -0.1202 1.1133 0.0031 C 0 0 0
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+ -2.8403 0.9362 1.2455 C 0 0 0
+ -2.8336 0.9315 -1.2529 C 0 0 0
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+ -3.3561 1.8496 0.0000 H 0 0 0
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+ 9 20 1 0
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+ 12 22 1 0
+ 12 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16452-01-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.7383 0.2212 0.0018 C 0 0 0
+ -0.6998 -1.1660 0.0005 C 0 0 0
+ 0.4429 0.9465 0.0017 C 0 0 0
+ -1.9334 0.8681 -0.0024 O 0 0 0
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+ -2.8712 -2.4989 0.0000 H 0 0 0
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+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+271-89-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 16 1 V2000
+ 0.1758 0.7492 -0.0026 C 0 0 0
+ 0.2390 -0.6543 -0.0005 C 0 0 0
+ 1.5713 1.2043 -0.0014 C 0 0 0
+ -1.0600 1.3942 -0.0001 C 0 0 0
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+ -2.1547 -0.7312 -0.0027 C 0 0 0
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+ -0.9110 -2.4233 0.0000 H 0 0 0
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+ 5 7 1 0
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+ 3 10 1 0
+ 4 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3102-70-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -0.0002 -1.1038 -0.0014 C 0 0 0
+ -1.2009 -0.4084 -0.0007 C 0 0 0
+ 1.2010 -0.4083 -0.0010 C 0 0 0
+ -0.0002 -2.6108 0.0037 C 0 0 0
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+ -2.4118 -1.1044 -0.0015 N 0 0 0
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+ -0.0001 1.6706 0.0008 C 0 0 0
+ -2.5009 1.7376 0.0006 C 0 0 0
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+ -1.0426 -2.6108 0.0000 H 0 0 0
+ -0.0002 -3.6532 0.0000 H 0 0 0
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+ 11 24 1 0
+ 11 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4637-56-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ 0.0583 -0.6537 0.0020 C 0 0 0
+ -1.0798 0.1798 0.0015 C 0 0 0
+ 1.3811 -0.0281 0.0007 C 0 0 0
+ -0.0960 -2.0443 -0.0020 C 0 0 0
+ -0.9198 1.5375 -0.0006 N 0 3 0
+ -2.3484 -0.4001 0.0026 C 0 0 0
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+ -1.3509 -2.5811 -0.0064 C 0 0 0
+ 0.2921 2.0999 -0.0018 C 0 0 0
+ -2.0666 2.3681 -0.0011 O 0 5 0
+ -2.4728 -1.7600 0.0043 C 0 0 0
+ 3.7946 -0.1572 0.0003 O 0 0 0
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+ -3.2005 0.2039 0.0000 H 0 0 0
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+ 13 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98-86-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.2008 0.0103 0.0033 C 0 0 0
+ 0.5009 -1.1996 0.0029 C 0 0 0
+ 0.5032 1.2185 0.0009 C 0 0 0
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+ 5 12 1 0
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+ 7 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3343-64-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ -1.3484 -0.3262 0.1154 C 0 0 0
+ -2.5211 0.4437 -0.4952 C 0 0 0
+ -0.0312 0.3044 -0.3412 C 0 0 0
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+ -4.3543 0.2087 0.9661 O 0 0 0
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+ 12 28 1 0
+ 12 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+619-73-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.9638 -0.0218 0.0460 C 0 0 0
+ -0.3454 -1.2578 0.0081 C 0 0 0
+ -0.2074 1.1251 0.1966 C 0 0 0
+ -2.4355 0.0736 -0.0809 N 0 3 0
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+ -2.9803 1.1625 -0.0475 O 0 0 0
+ -3.1017 -0.9367 -0.2186 O 0 5 0
+ 1.7859 -0.1992 0.2714 C 0 0 0
+ 3.2848 -0.2958 0.3938 C 0 0 0
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+ -0.9164 -2.1187 0.0000 H 0 0 0
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+ 6 9 2 0
+ 2 12 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 10 16 1 0
+ 10 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+52-68-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ 0.1140 -0.6332 0.7933 C 0 0 0
+ -1.4596 -0.1009 0.0425 P 0 0 0
+ 1.2824 -0.0835 -0.0275 C 0 0 0
+ 0.1959 -0.1361 2.1306 O 0 0 0
+ -2.6872 -0.7895 0.8241 O 0 0 0
+ -1.5887 1.5006 0.1453 O 0 0 0
+ -1.4900 -0.5079 -1.3801 O 0 0 0
+ 2.8387 -0.6100 0.7151 Cl 0 0 0
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+ -2.7764 -2.1345 0.3497 C 0 0 0
+ -2.8548 1.8499 -0.4176 C 0 0 0
+ 0.1714 -1.6425 0.0000 H 0 0 0
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+ -3.7852 -2.0676 0.0000 H 0 0 0
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+ 11 15 1 0
+ 11 16 1 0
+ 11 17 1 0
+ 12 18 1 0
+ 12 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111-41-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 0.1378 -0.0573 0.2971 N 0 0 0
+ -1.1659 0.4217 -0.1815 C 0 0 0
+ 1.1420 0.9010 -0.1836 C 0 0 0
+ -2.2640 -0.5356 0.2861 C 0 0 0
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+ 3 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+58632-95-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 32 1 V2000
+ 1.4084 0.6633 0.0071 C 0 0 0
+ 0.2967 -0.0155 0.0257 N 0 0 0
+ 1.3732 2.0949 0.0043 C 0 0 0
+ 2.7095 -0.0460 -0.0051 C 0 0 0
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+ 2.7471 -1.4402 0.0092 C 0 0 0
+ -1.9209 -0.1337 0.0601 C 0 0 0
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+ -4.4718 -1.1874 1.1594 C 0 0 0
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+ -6.3252 1.3832 0.0000 H 0 0 0
+ -6.1793 -0.0729 0.0000 H 0 0 0
+ -5.3629 -1.0681 0.0000 H 0 0 0
+ -4.3132 -2.0878 0.0000 H 0 0 0
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+ 17 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+ 18 31 1 0
+ 18 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+24903-46-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -1.2302 0.2368 -0.0028 C 0 0 0
+ -2.5053 -0.4916 -0.0022 C 0 0 0
+ -1.2455 1.6546 0.0010 C 0 0 0
+ -0.0216 -0.4499 -0.0013 C 0 0 0
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+ 15 30 1 0
+ 16 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2210-28-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ -0.7642 -0.3782 -0.0013 C 0 0 0
+ -2.0620 0.3112 -0.0005 C 0 0 0
+ 0.3787 0.3366 -0.0002 O 0 0 0
+ -0.7213 -1.5928 0.0021 O 0 0 0
+ -2.1152 1.8172 0.0016 C 0 0 0
+ -3.1903 -0.3945 -0.0016 C 0 0 0
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+ -1.0203 1.8559 0.0000 H 0 0 0
+ -2.1539 2.9121 0.0000 H 0 0 0
+ -3.2101 1.7785 0.0000 H 0 0 0
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+ -3.1516 -1.4894 0.0000 H 0 0 0
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+ 7 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7151-65-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -1.3247 -0.3850 0.3313 C 0 0 0
+ -2.8043 -0.2956 0.2679 C 0 0 0
+ -0.7666 0.5260 -0.5623 C 0 0 0
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+ -4.5032 0.9366 -0.9025 C 0 0 0
+ -5.1270 -0.7184 0.7164 C 0 0 0
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+ -5.4819 0.2425 -0.2136 C 0 0 0
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+ 4.9652 1.0711 0.4297 C 0 0 0
+ 2.9108 1.5276 1.4979 O 0 0 0
+ -0.8095 -2.0930 0.0000 H 0 0 0
+ -3.6027 -1.9313 0.0000 H 0 0 0
+ -1.2432 1.9439 0.0000 H 0 0 0
+ -2.4604 2.0285 0.0000 H 0 0 0
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+ -5.7524 -1.4462 0.0000 H 0 0 0
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+ 13 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+789-07-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ -0.2845 0.0694 -0.0012 C 0 0 0
+ -1.7569 0.0687 -0.0012 C 0 0 0
+ 0.3769 1.2023 0.0000 C 0 0 0
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+ -0.3622 2.4762 0.0006 C 0 0 0
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+ -1.6814 2.4756 0.0025 C 0 0 0
+ -3.8919 1.1768 0.0006 C 0 0 0
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+ -3.7740 -1.2459 -0.0024 C 0 0 0
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+ 0.1664 3.3945 0.0000 H 0 0 0
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+ 0.1493 -3.3985 0.0000 H 0 0 0
+ -2.2108 3.3934 0.0000 H 0 0 0
+ -4.4390 2.0842 0.0000 H 0 0 0
+ -2.1875 -3.3996 0.0000 H 0 0 0
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+ 11 24 1 0
+ 12 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+161696-99-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ -0.6937 0.8102 -0.0043 C 0 0 0
+ -0.3278 -0.5603 -0.0024 C 0 0 0
+ 0.3102 1.7958 -0.0038 C 0 0 0
+ -1.9877 1.1467 -0.0010 N 0 0 0
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+ -2.9057 0.2071 0.0039 C 0 0 0
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+ -4.3634 0.5896 0.0076 C 0 0 0
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+ -4.6291 -0.4230 0.0000 H 0 0 0
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+ 12 22 1 0
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+ 14 26 1 0
+ 14 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1147-55-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -0.5388 -0.1423 -0.1858 C 0 0 0
+ -2.0128 -0.1019 -0.0267 C 0 0 0
+ -0.0313 1.1538 -0.1322 C 0 0 0
+ 0.3367 -1.2169 -0.3618 C 0 0 0
+ -2.4276 1.2174 0.1262 C 0 0 0
+ -2.9668 -1.1279 -0.0111 C 0 0 0
+ -1.1978 2.0901 0.0684 C 0 0 0
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+ -4.3063 -0.8204 0.1554 C 0 0 0
+ -2.5783 -2.4213 -0.1595 O 0 0 0
+ 2.1894 0.3052 -0.4362 C 0 0 0
+ -4.7037 0.4949 0.3078 C 0 0 0
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+ 5.9133 0.0293 0.0269 C 0 0 0
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+ -0.0296 -2.1876 0.0000 H 0 0 0
+ -0.4764 2.8358 0.0000 H 0 0 0
+ -1.8738 2.8772 0.0000 H 0 0 0
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+ -4.0758 2.5013 0.0000 H 0 0 0
+ -5.0147 -1.5785 0.0000 H 0 0 0
+ -2.2798 -3.4150 0.0000 H 0 0 0
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+ 15 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2466-76-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.0071 0.0066 -0.0012 N 0 0 0
+ -1.3546 -0.0164 -0.0004 C 0 0 0
+ 0.7933 1.1256 -0.0001 C 0 0 0
+ 0.8240 -1.0752 0.0027 C 0 0 0
+ -2.0857 -1.3342 -0.0017 C 0 0 0
+ -1.9765 1.0194 0.0015 O 0 0 0
+ 2.0661 0.6928 -0.0015 C 0 0 0
+ 2.0558 -0.6501 0.0003 N 0 0 0
+ 0.4843 2.0867 0.0000 H 0 0 0
+ 0.5337 -2.0421 0.0000 H 0 0 0
+ -2.9685 -0.8444 0.0000 H 0 0 0
+ -2.5755 -2.2170 0.0000 H 0 0 0
+ -1.2029 -1.8240 0.0000 H 0 0 0
+ 2.8891 1.2775 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
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+ 2 6 2 0
+ 3 7 2 0
+ 4 8 2 0
+ 7 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+138835-35-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 37 1 V2000
+ 0.5689 -0.5761 -0.0072 C 0 0 0
+ -0.8204 -0.7779 -0.0175 C 0 0 0
+ 1.0873 0.7335 0.0157 C 0 0 0
+ 1.4803 -1.7201 -0.0140 C 0 0 0
+ -1.6837 0.3420 -0.0047 C 0 0 0
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+ 23 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+59-00-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -0.7745 0.5013 -0.0026 C 0 0 0
+ -1.1400 -0.8686 -0.0012 C 0 0 0
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+ -1.7928 1.4813 0.0015 C 0 0 0
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+ 6 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+ 14 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+557-30-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.6658 -0.3104 0.0000 C 0 0 0
+ -0.6658 0.3104 0.0000 C 0 0 0
+ 1.7266 0.4325 0.0000 N 0 0 0
+ -1.7266 -0.4325 0.0000 N 0 0 0
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+ -3.9725 0.6145 0.0000 H 0 0 0
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+ 1 3 2 0
+ 2 4 2 0
+ 3 5 1 0
+ 4 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 5 9 1 0
+ 6 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+110-61-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.4601 0.6112 0.0000 C 0 0 0
+ -0.4601 -0.6112 0.0000 C 0 0 0
+ 1.8639 0.1685 0.0000 C 0 0 0
+ -1.8639 -0.1685 0.0000 C 0 0 0
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+ 3 5 3 0
+ 4 6 3 0
+ 1 7 1 0
+ 1 8 1 0
+ 2 9 1 0
+ 2 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100-64-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 0.4498 -0.3378 -0.2382 C 0 0 0
+ -0.6133 -1.4065 -0.3641 C 0 0 0
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+ 8 18 1 0
+ 8 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75888-03-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ -0.9980 -0.0606 -0.0228 C 0 0 0
+ -2.1433 0.6599 -0.0516 O 0 0 0
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+ 17 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2429-71-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 76 81 1 V2000
+ 9.7331 -1.9106 0.6015 S 0 0 0
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+ 50 76 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+127072-58-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 43 1 V2000
+ 2.8214 -0.3079 -0.2886 C 0 0 0
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+ 20 42 1 0
+ 20 43 1 0
+ 20 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121-57-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 1.7438 -0.0001 -0.0746 S 0 0 0
+ -0.0178 0.0000 -0.0375 C 0 0 0
+ 2.2294 0.0029 1.3678 O 0 0 0
+ 2.1187 -1.2638 -0.6055 O 0 0 0
+ 2.1188 1.2612 -0.6109 O 0 0 0
+ -0.7073 1.1983 -0.0255 C 0 0 0
+ -0.7077 -1.1987 -0.0261 C 0 0 0
+ -2.0883 1.2020 0.0036 C 0 0 0
+ -2.0882 -1.2022 0.0030 C 0 0 0
+ -2.7842 0.0002 0.0208 C 0 0 0
+ -4.1806 0.0003 0.0507 N 0 0 0
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+ -0.1870 2.0952 0.0000 H 0 0 0
+ -0.1875 -2.0957 0.0000 H 0 0 0
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+ 6 13 1 0
+ 7 14 1 0
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+ 9 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+16400-63-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 0.2375 0.2983 0.0030 C 0 0 0
+ 1.2477 -0.8200 0.0037 C 0 0 0
+ 0.6407 1.5460 -0.0006 C 0 0 0
+ -1.6115 -0.0978 -0.0004 Br 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+42471-28-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ -2.5600 -0.6739 -0.2123 C 0 0 0
+ -3.3685 -0.3866 0.8892 C 0 0 0
+ -1.1944 -1.2845 -0.0297 C 0 0 0
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+ 16 30 1 0
+ 16 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+372-48-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ -0.7834 -0.0314 0.0022 C 0 0 0
+ -0.0836 -1.2273 0.0013 C 0 0 0
+ -0.1440 1.1237 0.0013 N 0 0 0
+ -2.1343 -0.0475 -0.0018 F 0 0 0
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+ 2 5 2 0
+ 3 6 1 0
+ 5 7 1 0
+ 6 7 2 0
+ 2 8 1 0
+ 5 9 1 0
+ 6 10 1 0
+ 7 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3671-71-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ 2.1557 0.1687 -0.5171 C 0 0 0
+ 3.5835 0.5007 -0.2879 C 0 0 0
+ 1.7664 -0.8372 0.3648 C 0 0 0
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+ 23 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98-01-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ 0.2008 -0.2858 -0.0018 C 0 0 0
+ -0.8376 -1.1957 -0.0008 C 0 0 0
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+ 5 10 1 0
+ 6 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5836-29-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
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+ 22 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+98046-75-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ -0.4985 -0.5352 -0.0006 C 0 0 0
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+ 13 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+63041-77-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.5047 -0.1378 -0.0013 C 0 0 0
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+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+85977-49-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 31 1 V2000
+ 2.5237 -0.7279 -0.3183 N 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+11012-59-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+132135 1 V2000
+ -7.7850 -0.1040 -0.8563 C 0 0 2
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+19387-91-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ 2.5127 -0.0793 -0.1644 S 0 0 0
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+ 14 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+142438-70-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 1.6246 0.0884 0.0888 C 0 0 0
+ 0.7720 0.3747 1.3265 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+26093-31-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -1.4212 -2.8800 0.0000 C 0 0 0
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+ 6 18 1 0
+ 9 19 1 0
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+ 13 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2784-86-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -0.8366 -0.5094 0.2157 C 0 0 0
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+ 17 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2221-41-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.3985 -0.2414 -0.1030 C 0 0 0
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+ 17 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+612-82-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 0.7353 -0.0966 0.1031 C 0 0 0
+ -0.7353 0.0966 0.1031 C 0 0 0
+ 1.5752 0.9375 -0.3069 C 0 0 0
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+ -3.8506 -1.8732 -0.7497 C 0 0 0
+ 4.8668 -0.6396 0.1030 N 0 0 0
+ -4.8668 0.6396 0.1030 N 0 0 0
+ 1.1934 1.8983 0.0000 H 0 0 0
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+ 16 31 1 0
+ 16 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+102-60-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 51 1 V2000
+ -1.8578 -0.0292 -0.2290 N 0 0 0
+ -0.4497 -0.2535 -0.5826 C 0 0 0
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+ -4.2875 -2.7512 0.7966 C 0 0 0
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+ 19 49 1 0
+ 19 50 1 0
+ 19 51 1 0
+ 20 52 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+63980-20-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.1141 -0.3663 -0.1167 N 0 0 0
+ -1.1412 0.1564 0.2208 N 0 0 0
+ 1.1320 0.0434 0.4609 N 0 0 0
+ -2.3437 -0.3277 -0.4617 C 0 0 0
+ 2.4446 -0.5031 0.1080 C 0 0 0
+ -3.5711 0.4004 0.0900 C 0 0 0
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+ -1.1350 1.1995 0.0000 H 0 0 0
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+ 6 13 1 0
+ 6 14 1 0
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+ 7 16 1 0
+ 7 17 1 0
+ 7 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+51-03-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 55 1 V2000
+ -2.9177 -1.7226 0.3503 C 0 0 0
+ -4.0798 -1.4698 -0.3744 C 0 0 0
+ -2.0609 -0.6801 0.6641 C 0 0 0
+ -2.8598 -3.0573 0.6302 O 0 0 0
+ -4.3726 -0.1773 -0.7783 C 0 0 0
+ -4.7474 -2.6469 -0.5530 O 0 0 0
+ -2.3598 0.6072 0.2584 C 0 0 0
+ -4.1965 -3.5516 0.4245 C 0 0 0
+ -3.5127 0.8579 -0.4623 C 0 0 0
+ -1.4261 1.7394 0.6010 C 0 0 0
+ -3.8334 2.2629 -0.9028 C 0 0 0
+ -0.3143 1.2323 1.3418 O 0 0 0
+ -3.3888 2.4564 -2.3539 C 0 0 0
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+ -3.7144 3.8829 -2.8012 C 0 0 0
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+ 6.1756 -0.3951 -1.5289 C 0 0 0
+ 6.9892 -1.4736 -2.2470 C 0 0 0
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+ -1.0958 -0.9060 0.0000 H 0 0 0
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+ -5.0744 -4.0117 0.0000 H 0 0 0
+ -3.7937 -4.4572 0.0000 H 0 0 0
+ -0.9378 2.6019 0.0000 H 0 0 0
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+ -4.7842 1.9829 0.0000 H 0 0 0
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+ 22 49 1 0
+ 23 50 1 0
+ 23 51 1 0
+ 24 52 1 0
+ 24 53 1 0
+ 24 54 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+117-12-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.4363 0.2540 -0.0027 C 0 0 0
+ -0.9821 -1.0781 -0.0021 C 0 0 0
+ -0.4679 1.3649 -0.0023 C 0 0 0
+ -2.8101 0.5156 0.0022 C 0 0 0
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+ -0.8609 2.5152 -0.0024 O 0 0 0
+ -3.7139 -0.5429 0.0076 C 0 0 0
+ -3.2596 1.7947 0.0021 O 0 0 0
+ 1.4363 -0.2541 0.0004 C 0 0 0
+ 0.8609 -2.5152 -0.0005 O 0 0 0
+ -3.2613 -1.8463 -0.0035 C 0 0 0
+ 1.9028 2.1202 -0.0005 C 0 0 0
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+ 3.2613 1.8463 0.0008 C 0 0 0
+ 3.7139 0.5429 0.0014 C 0 0 0
+ 3.2597 -1.7947 0.0022 O 0 0 0
+ -1.5705 -3.1093 0.0000 H 0 0 0
+ -4.7393 -0.3497 0.0000 H 0 0 0
+ -3.6055 2.7791 0.0000 H 0 0 0
+ -3.9476 -2.6323 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 5 11 1 0
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+ 6 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 16 24 1 0
+ 17 25 1 0
+ 18 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+19315-64-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 27 1 V2000
+ 0.8063 -0.3537 0.1457 C 0 0 0
+ 2.1996 -0.3255 0.2899 N 0 0 0
+ 0.1833 -1.4854 -0.3638 C 0 0 0
+ 0.0472 0.7477 0.5175 C 0 0 0
+ 2.9196 0.6441 -0.3084 C 0 0 0
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+ -1.1898 -1.5126 -0.5053 C 0 0 0
+ -1.3262 0.7191 0.3755 C 0 0 0
+ 3.4039 0.4587 -1.7233 C 0 0 0
+ 3.1776 1.6659 0.2920 O 0 0 0
+ -1.9473 -0.4097 -0.1384 C 0 0 0
+ -3.2995 -0.4372 -0.2779 O 0 0 0
+ -3.7876 0.8261 0.1783 C 0 0 0
+ -5.3116 0.8614 0.0474 C 0 0 0
+ 0.7023 -2.3441 0.0000 H 0 0 0
+ 0.5045 1.6408 0.0000 H 0 0 0
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+ -1.6483 -2.4051 0.0000 H 0 0 0
+ -1.8458 1.5775 0.0000 H 0 0 0
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+ -2.8125 1.0627 0.0000 H 0 0 0
+ -3.8952 1.8237 0.0000 H 0 0 0
+ -5.2884 1.8645 0.0000 H 0 0 0
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+ -5.3348 -0.1417 0.0000 H 0 0 0
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+ 9 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 14 26 1 0
+ 14 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6471-49-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 53 56 1 V2000
+ -0.9102 2.4969 0.3045 C 0 0 0
+ -1.1456 1.0853 0.0014 C 0 0 0
+ 0.4212 2.9625 0.4436 C 0 0 0
+ -1.9739 3.3937 0.4532 C 0 0 0
+ -0.0493 0.2352 -0.1424 C 0 0 0
+ -2.4119 0.6099 -0.1372 N 0 0 0
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+ 0.6468 4.3199 0.7350 C 0 0 0
+ -1.7190 4.7036 0.7353 C 0 0 0
+ 1.2587 0.7338 0.0028 C 0 0 0
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+ -4.0664 -0.8909 0.4087 C 0 0 0
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+ -5.7799 -2.4795 1.0029 C 0 0 0
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+ -4.3475 -3.6969 2.6085 C 0 0 0
+ -7.1843 -0.0993 -1.5371 N 0 3 0
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+ 5.6387 -2.6965 -0.8362 C 0 0 0
+ -8.3181 -0.5274 -1.6587 O 0 0 0
+ -6.8270 0.8702 -2.1820 O 0 5 0
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+ -4.9065 -4.5441 0.0000 H 0 0 0
+ -3.5003 -4.2559 0.0000 H 0 0 0
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+ 27 50 1 0
+ 27 51 1 0
+ 30 52 1 0
+ 33 53 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+625-48-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.1754 0.9631 -0.5590 C 0 0 0
+ -0.8212 -0.0078 -0.1002 N 0 3 0
+ 1.4508 0.8166 0.2732 C 0 0 0
+ -1.8952 0.3772 0.3262 O 0 0 0
+ -0.5758 -1.2000 -0.1452 O 0 5 0
+ 1.9694 -0.5063 0.1213 O 0 0 0
+ 0.4987 1.8700 0.0000 H 0 0 0
+ -0.6350 1.4830 0.0000 H 0 0 0
+ 2.3923 1.0182 0.0000 H 0 0 0
+ 1.4043 1.7783 0.0000 H 0 0 0
+ 2.3208 -1.4027 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 2 4 2 0
+ 2 5 1 0
+ 3 6 1 0
+ 1 7 1 0
+ 1 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 6 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+128-08-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -1.4538 0.0000 -0.0005 Br 0 0 0
+ 0.3962 0.0000 -0.0021 N 0 0 0
+ 1.1207 1.1258 0.0000 C 0 0 0
+ 1.1207 -1.1258 0.0003 C 0 0 0
+ 0.6697 2.2510 0.0035 O 0 0 0
+ 2.5917 0.7711 -0.0021 C 0 0 0
+ 0.6697 -2.2510 0.0034 O 0 0 0
+ 2.5917 -0.7712 -0.0019 C 0 0 0
+ 3.6578 0.6868 0.0000 H 0 0 0
+ 2.7597 1.8273 0.0000 H 0 0 0
+ 2.7597 -1.8274 0.0000 H 0 0 0
+ 3.6578 -0.6870 0.0000 H 0 0 0
+ 2 1 1 0
+ 3 2 1 0
+ 4 2 1 0
+ 5 3 2 0
+ 6 3 1 0
+ 7 4 2 0
+ 8 4 1 0
+ 6 8 1 0
+ 6 9 1 0
+ 6 10 1 0
+ 8 11 1 0
+ 8 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6309-46-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -2.0083 0.7892 0.0668 O 0 0 0
+ -2.8419 -0.2633 0.0698 C 0 0 0
+ -0.6671 0.5936 -0.0355 C 0 0 0
+ -4.3142 -0.0577 0.3173 C 0 0 0
+ -2.4117 -1.3753 -0.1260 O 0 0 0
+ 0.2029 1.6667 0.0886 C 0 0 0
+ -0.1657 -0.6808 -0.2586 C 0 0 0
+ 1.5658 1.4653 -0.0158 C 0 0 0
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+ 3.5495 -0.0214 -0.3577 C 0 0 0
+ 3.9775 -0.9306 0.6582 O 0 0 0
+ -4.1717 0.9625 0.0000 H 0 0 0
+ -5.3344 0.0848 0.0000 H 0 0 0
+ -4.4567 -1.0779 0.0000 H 0 0 0
+ -0.1709 2.6265 0.0000 H 0 0 0
+ -0.8049 -1.4885 0.0000 H 0 0 0
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+ 2 1 1 0
+ 3 1 1 0
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+ 5 2 2 0
+ 6 3 2 0
+ 7 3 1 0
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+ 10 8 2 0
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+ 9 10 1 0
+ 4 13 1 0
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+ 4 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+67-56-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 6 5 1 V2000
+ -0.8163 0.0000 0.0000 C 0 0 0
+ 0.6127 0.0000 0.0000 O 0 0 0
+ -0.8163 1.0717 0.0000 H 0 0 0
+ -1.8880 0.0000 0.0000 H 0 0 0
+ -0.8163 -1.0717 0.0000 H 0 0 0
+ 1.6844 0.0000 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+149573-80-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.1436 -0.7090 0.3253 C 0 0 0
+ 0.9887 0.1410 0.9294 C 0 0 0
+ 0.7675 -1.2494 -0.7379 N 0 0 0
+ -1.2649 -1.0122 0.7670 C 0 0 0
+ 2.1655 0.1141 0.2065 N 0 0 0
+ 1.9742 -0.7715 -0.8261 C 0 0 0
+ -2.2178 -0.0540 0.1000 C 0 0 0
+ 3.2362 0.7902 0.4528 N 0 0 0
+ -3.5401 -0.1369 0.3472 N 0 0 0
+ -1.7947 0.7919 -0.6593 O 0 0 0
+ 4.2103 0.6724 -0.2689 O 0 0 0
+ -4.4354 0.7634 -0.2796 O 0 0 0
+ 0.6435 0.9985 0.0000 H 0 0 0
+ -2.0317 -1.5283 0.0000 H 0 0 0
+ -0.9030 -1.8628 0.0000 H 0 0 0
+ 2.6793 -1.3693 0.0000 H 0 0 0
+ -3.8681 -1.0011 0.0000 H 0 0 0
+ -5.0872 1.4188 0.0000 H 0 0 0
+ 1 2 2 0
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+ 2 5 1 0
+ 3 6 2 0
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+ 9 12 1 0
+ 5 6 1 0
+ 2 13 1 0
+ 4 14 1 0
+ 4 15 1 0
+ 6 16 1 0
+ 9 17 1 0
+ 12 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+73018-98-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 0.9388 0.1498 -0.3186 C 0 0 0
+ -0.2890 0.9255 0.1625 C 0 0 0
+ 2.1693 0.6024 0.4701 C 0 0 0
+ 0.7293 -1.2488 -0.1131 O 0 0 0
+ -1.4672 0.4921 -0.5927 N 0 0 0
+ 3.3161 -0.1221 0.0207 O 0 0 0
+ -2.3456 0.0425 -0.0545 N 0 3 0
+ -3.2240 -0.4072 0.4837 N 0 5 0
+ 1.0423 1.1277 0.0000 H 0 0 0
+ 0.4038 1.6234 0.0000 H 0 0 0
+ -0.8203 1.7530 0.0000 H 0 0 0
+ 2.8621 1.3003 0.0000 H 0 0 0
+ 1.6380 1.4299 0.0000 H 0 0 0
+ 0.5836 -2.2213 0.0000 H 0 0 0
+ 4.1474 -0.6473 0.0000 H 0 0 0
+ 1 2 1 0
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+ 7 8 2 0
+ 1 9 1 0
+ 2 10 1 0
+ 2 11 1 0
+ 3 12 1 0
+ 3 13 1 0
+ 4 14 1 0
+ 6 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+874-60-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.0771 -0.2634 -0.0015 C 0 0 0
+ -1.5308 -0.5025 -0.0011 C 0 0 0
+ 0.4199 1.0434 -0.0003 C 0 0 0
+ 0.8120 -1.3418 0.0027 C 0 0 0
+ -1.9588 -1.6376 -0.0021 O 0 0 0
+ -2.6313 0.8401 0.0009 Cl 0 0 0
+ 1.7817 1.2592 -0.0002 C 0 0 0
+ 2.1716 -1.1100 0.0028 C 0 0 0
+ 2.6560 0.1862 -0.0013 C 0 0 0
+ 4.1430 0.4308 -0.0012 C 0 0 0
+ -0.2379 1.8530 0.0000 H 0 0 0
+ 0.4482 -2.3195 0.0000 H 0 0 0
+ 2.1540 2.2337 0.0000 H 0 0 0
+ 2.8364 -1.9139 0.0000 H 0 0 0
+ 4.3123 -0.5985 0.0000 H 0 0 0
+ 5.1723 0.6001 0.0000 H 0 0 0
+ 3.9737 1.4601 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 2 0
+ 4 8 1 0
+ 7 9 1 0
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+ 8 9 2 0
+ 3 11 1 0
+ 4 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+ 10 15 1 0
+ 10 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+101-80-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 1.0646 0.9629 0.0162 C 0 0 0
+ -0.0493 1.7424 0.0407 O 0 0 0
+ 1.5860 0.5366 -1.1969 C 0 0 0
+ 1.6823 0.5991 1.2037 C 0 0 0
+ -1.1178 0.9015 0.0283 C 0 0 0
+ 2.7170 -0.2550 -1.2226 C 0 0 0
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+ -2.4007 1.4126 -0.1029 C 0 0 0
+ -0.9239 -0.4678 0.1412 C 0 0 0
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+ -2.0084 -1.3223 0.1283 C 0 0 0
+ 4.4788 -1.4269 -0.0589 N 0 0 0
+ -3.2936 -0.8109 0.0022 C 0 0 0
+ -4.3931 -1.6763 -0.0110 N 0 0 0
+ 0.9609 -0.2891 0.0000 H 0 0 0
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+ 8 20 1 0
+ 9 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+ 15 26 1 0
+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6967-29-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ -0.2291 -0.0027 0.8256 N 0 0 0
+ -1.3731 -0.0014 0.1131 C 0 0 0
+ 1.0054 -0.0002 0.1670 C 0 0 0
+ -2.7027 -0.0040 0.8224 C 0 0 0
+ -1.3325 0.0019 -1.0991 O 0 0 0
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+ 0.9638 -2.5088 0.1969 C 0 0 0
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+ -0.2287 -0.9999 0.0000 H 0 0 0
+ -3.2019 -0.8673 0.0000 H 0 0 0
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+ 0.1189 1.9647 0.0000 H 0 0 0
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+ 0.6540 3.6184 0.0000 H 0 0 0
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+ 2 1 1 0
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+ 12 24 1 0
+ 13 25 1 0
+ 13 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 15 30 1 0
+ 15 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+90-04-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.5219 0.0258 0.0018 C 0 0 0
+ 0.4527 -0.9697 0.0005 C 0 0 0
+ -0.1455 1.3587 0.0016 C 0 0 0
+ -1.8398 -0.3104 -0.0024 O 0 0 0
+ 1.7953 -0.6208 -0.0010 C 0 0 0
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+ -2.5782 0.9131 0.0002 C 0 0 0
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+ -0.8702 2.1029 0.0000 H 0 0 0
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+ -0.9277 -2.5780 0.0000 H 0 0 0
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+ -1.6888 1.4498 0.0000 H 0 0 0
+ -3.1149 1.8025 0.0000 H 0 0 0
+ -3.4676 0.3764 0.0000 H 0 0 0
+ 3.1682 0.9719 0.0000 H 0 0 0
+ 1 2 2 0
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+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 4 8 1 0
+ 5 9 2 0
+ 7 9 1 0
+ 3 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+288-47-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 8 1 V2000
+ 1.2468 -0.7084 0.0000 C 0 0 0
+ 0.0553 -1.3587 0.0000 C 0 0 0
+ 1.2412 0.6082 0.0000 N 0 0 0
+ -1.0744 0.0259 0.0000 S 0 0 0
+ 0.1181 1.2884 0.0000 C 0 0 0
+ 2.1234 -1.2261 0.0000 H 0 0 0
+ -0.1404 -2.3578 0.0000 H 0 0 0
+ -0.0186 2.2972 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 2 4 1 0
+ 3 5 2 0
+ 4 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 5 8 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+594-71-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.1449 -0.5645 0.0000 C 0 0 0
+ -1.0287 0.3124 0.0000 N 0 3 0
+ 0.1218 -1.4475 1.2492 C 0 0 0
+ 0.1218 -1.4475 -1.2492 C 0 0 0
+ 1.6438 0.4375 0.0000 Cl 0 0 0
+ -0.8852 1.5219 0.0000 O 0 0 0
+ -2.1479 -0.1681 0.0000 O 0 5 0
+ -0.7914 -1.4236 0.0000 H 0 0 0
+ 0.0979 -2.3607 0.0000 H 0 0 0
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+ -0.7914 -1.4236 0.0000 H 0 0 0
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+ 1.0350 -1.4714 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 2 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55-80-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ 0.9577 -0.4518 0.0068 C 0 0 0
+ 1.8798 -1.5039 0.0070 C 0 0 0
+ 1.4118 0.8719 0.0030 C 0 0 0
+ -0.3810 -0.7156 0.0046 N 0 0 0
+ 3.2295 -1.2337 0.0035 C 0 0 0
+ 2.7628 1.1338 -0.0005 C 0 0 0
+ -1.2298 0.2558 0.0044 N 0 0 0
+ 3.6773 0.0841 -0.0003 C 0 0 0
+ -2.5711 -0.0085 0.0022 C 0 0 0
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+ -3.4935 1.0411 0.0020 C 0 0 0
+ -3.0265 -1.3299 -0.0057 C 0 0 0
+ 5.5168 1.7397 -0.0078 C 0 0 0
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+ -5.2886 -0.5440 -0.0032 C 0 0 0
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+ -4.7223 -2.5752 0.0000 H 0 0 0
+ -6.3127 -0.7459 0.0000 H 0 0 0
+ -5.0586 2.5875 0.0000 H 0 0 0
+ -6.5319 2.6804 0.0000 H 0 0 0
+ -6.6248 1.2071 0.0000 H 0 0 0
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+ 14 28 1 0
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+ 16 31 1 0
+ 17 32 1 0
+ 18 33 1 0
+ 18 34 1 0
+ 18 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+34237-98-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.6652 -0.3278 0.4633 C 0 0 0
+ -0.6652 0.3280 0.4634 C 0 0 0
+ 1.7930 0.3815 0.0533 C 0 0 0
+ 0.7904 -1.6528 0.8788 C 0 0 0
+ -1.7933 -0.3815 0.0534 C 0 0 0
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+ -4.5601 -0.7307 -0.5015 Br 0 0 0
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+ -1.7406 -1.4142 0.0000 H 0 0 0
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+ 16 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111-96-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ 0.0000 0.3696 0.0000 O 0 0 0
+ -1.1034 1.2216 -0.3140 C 0 0 0
+ 1.1034 1.2216 0.3140 C 0 0 0
+ -2.3244 0.3676 -0.6614 C 0 0 0
+ 2.3244 0.3676 0.6614 C 0 0 0
+ -2.6622 -0.4572 0.4556 O 0 0 0
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+ -3.8035 -1.2263 0.0709 C 0 0 0
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+ -0.3888 1.9757 0.0000 H 0 0 0
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+ 8 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+ 9 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+600-14-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 0.3189 -0.1822 0.0729 C 0 0 0
+ -1.1375 0.0945 -0.0358 C 0 0 0
+ 1.3170 0.8175 -0.4520 C 0 0 0
+ 0.7025 -1.2059 0.5865 O 0 0 0
+ -2.0270 -0.8439 -0.8100 C 0 0 0
+ -1.6081 1.0714 0.4964 O 0 0 0
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+ 1.8013 1.7091 0.0000 H 0 0 0
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+ -2.7634 -0.1459 0.0000 H 0 0 0
+ -2.7250 -1.5803 0.0000 H 0 0 0
+ -1.2906 -1.5419 0.0000 H 0 0 0
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+ 5 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+64099-27-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.1130 0.6783 0.0018 C 0 0 0
+ -0.8056 -0.3937 0.0008 C 0 0 0
+ 1.4975 0.2341 0.0007 C 0 0 0
+ -0.4267 1.9856 -0.0017 C 0 0 0
+ -2.1747 -0.1850 0.0019 C 0 0 0
+ 0.2490 -1.8178 -0.0015 S 0 0 0
+ 1.7689 -1.0380 -0.0011 N 0 0 0
+ 2.5053 1.1456 0.0020 O 0 0 0
+ -1.7722 2.1796 -0.0060 C 0 0 0
+ -2.6620 1.1125 0.0042 C 0 0 0
+ -3.0553 -1.2708 0.0004 N 0 0 0
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+ 0.2172 2.8131 0.0000 H 0 0 0
+ -2.1477 3.1586 0.0000 H 0 0 0
+ -3.6958 1.2877 0.0000 H 0 0 0
+ -4.0908 -1.1060 0.0000 H 0 0 0
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+ 10 15 1 0
+ 11 16 1 0
+ 11 17 1 0
+ 12 18 1 0
+ 12 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+31272-21-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 1.1455 0.3896 -0.0885 C 0 0 0
+ -0.2220 0.8578 0.1603 C 0 0 0
+ 2.0467 -0.0869 0.8642 C 0 0 0
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+ -1.1248 -1.4374 -0.1913 C 0 0 0
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+ -3.7271 -0.4970 0.0387 C 0 0 0
+ -2.9062 1.6997 0.3723 F 0 0 0
+ -2.1888 -2.3075 -0.3027 C 0 0 0
+ -3.4864 -1.8399 -0.1855 C 0 0 0
+ 0.9751 0.3268 0.0000 H 0 0 0
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+ -4.6663 -0.1562 0.0000 H 0 0 0
+ -2.0200 -3.2923 0.0000 H 0 0 0
+ -4.2498 -2.4844 0.0000 H 0 0 0
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+ 16 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+68395-77-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.8105 -0.4406 -0.0024 C 0 0 0
+ -0.2364 -1.3539 -0.0014 C 0 0 0
+ 0.5395 0.9217 -0.0018 C 0 0 0
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+ -0.7691 1.3639 -0.0002 C 0 0 0
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+ -1.8085 0.4522 0.0004 C 0 0 0
+ -2.6784 -1.8950 0.0012 C 0 0 0
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+ -2.7946 0.7883 0.0000 H 0 0 0
+ -3.3628 -1.1095 0.0000 H 0 0 0
+ -3.4639 -2.5794 0.0000 H 0 0 0
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+ -0.0424 3.0457 0.0000 H 0 0 0
+ -1.2681 3.8634 0.0000 H 0 0 0
+ -2.0858 2.6377 0.0000 H 0 0 0
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+ 9 17 1 0
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+ 10 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1562-94-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 34 1 V2000
+ 1.7617 0.3866 -0.0483 C 0 0 0
+ 0.4583 0.5780 -0.0994 N 0 3 0
+ 2.6772 1.5397 0.0532 C 0 0 0
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+ 4.0093 1.3356 0.1055 C 0 0 0
+ 3.6470 -1.1696 -0.0327 C 0 0 0
+ -1.7914 -0.3279 -0.1123 C 0 0 0
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+ -2.3143 0.9583 -0.0796 C 0 0 0
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+ 19 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+605-71-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ 0.6397 -0.3050 -0.0018 C 0 0 0
+ -0.6396 0.3056 -0.0010 C 0 0 0
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+ 4 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+14618-80-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -3.2246 0.0584 0.6449 C 0 0 2
+ -4.6089 -0.4138 0.1960 C 0 0 0
+ -4.0978 0.8793 -0.1334 O 0 0 0
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+ 11 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+14160-38-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 47 1 V2000
+ 0.6761 -0.2907 0.3233 C 0 0 0
+ -0.6761 0.2906 0.3235 C 0 0 0
+ 1.8387 0.5242 -0.1130 C 0 0 0
+ 0.8678 -1.5750 0.7281 C 0 0 0
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+ 24 46 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4399-80-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ -2.2443 -1.3413 -0.1248 O 0 0 0
+ -1.2912 -0.4699 0.5628 N 0 0 0
+ 0.0558 -0.9142 0.1602 C 0 0 0
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+ -2.9792 -2.0132 0.0000 H 0 0 0
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+ 12 30 1 0
+ 12 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+139953-98-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 46 1 V2000
+ 6.1201 -0.0047 0.0834 C 0 0 0
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+ 22 45 1 0
+ 22 46 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+94-81-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ -0.7998 -0.5562 -0.0035 C 0 0 0
+ -1.8672 -1.4418 -0.0016 C 0 0 0
+ -1.0352 0.8112 -0.0034 C 0 0 0
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+ 12 27 1 0
+ 14 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+70786-65-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ 0.3369 -0.1327 -0.2728 C 0 0 0
+ -1.0394 -0.0341 -0.5054 N 0 0 0
+ 1.0507 0.9772 0.1592 C 0 0 0
+ 0.9908 -1.3424 -0.4681 C 0 0 0
+ -1.9113 -0.2996 0.4875 C 0 0 0
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+ -3.3935 -0.1934 0.2370 C 0 0 0
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+ 0.4377 -2.2012 0.0000 H 0 0 0
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+ -0.1398 3.1897 0.0000 H 0 0 0
+ -0.5553 1.8062 0.0000 H 0 0 0
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+ 10 22 1 0
+ 12 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146795-28-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ -2.6683 -0.2219 0.3815 C 0 0 0
+ -3.6905 0.4929 -0.2397 C 0 0 0
+ -1.3789 0.3200 0.4587 N 0 0 0
+ -2.9323 -1.4689 0.9282 C 0 0 0
+ -4.9634 -0.0479 -0.3131 C 0 0 0
+ -3.4390 1.7186 -0.7721 O 0 0 0
+ -0.3244 -0.3817 -0.0018 C 0 0 0
+ -4.2070 -1.9991 0.8558 C 0 0 0
+ -5.2178 -1.2944 0.2293 C 0 0 0
+ -4.6689 2.1876 -1.3284 C 0 0 0
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+ -0.5018 -1.4377 -0.5792 O 0 0 0
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+ 1.2777 1.3260 0.8389 C 0 0 0
+ 3.4012 -0.0444 -0.0585 C 0 0 0
+ 3.0035 1.4623 0.8041 S 0 0 0
+ 4.7347 -0.5648 -0.4355 N 0 3 0
+ 5.7373 0.0654 -0.1504 O 0 0 0
+ 4.8295 -1.6232 -1.0308 O 0 5 0
+ -1.2871 1.2872 0.0000 H 0 0 0
+ -2.1846 -2.0893 0.0000 H 0 0 0
+ -5.7157 0.5669 0.0000 H 0 0 0
+ -4.3111 -2.9651 0.0000 H 0 0 0
+ -6.1200 -1.6551 0.0000 H 0 0 0
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+ -5.5767 2.5338 0.0000 H 0 0 0
+ -5.0151 1.2798 0.0000 H 0 0 0
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+ 13 28 1 0
+ 14 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-31-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 9 1 V2000
+ 1.1016 -0.0927 -0.0017 C 0 0 0
+ 0.0000 -0.8720 -0.0012 O 0 0 0
+ 0.6721 1.3212 -0.0006 C 0 0 0
+ 2.2497 -0.4862 0.0016 O 0 0 0
+ -1.1016 -0.0927 0.0001 C 0 0 0
+ -0.6721 1.3213 0.0005 C 0 0 0
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+ -1.2748 2.1343 0.0000 H 0 0 0
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+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 3 6 2 0
+ 5 7 2 0
+ 5 6 1 0
+ 3 8 1 0
+ 6 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+113826-06-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 1.0327 -0.4565 -0.0419 C 0 0 0
+ -0.4332 -1.4334 -0.0829 S 0 0 0
+ 1.6452 -0.1795 1.1662 C 0 0 0
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+ -1.7911 0.5085 -0.0499 C 0 0 0
+ 3.3326 1.0763 0.0224 C 0 0 0
+ -2.8667 1.3171 0.6783 C 0 0 1
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+ -3.1735 2.5886 -0.1156 C 0 0 0
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+ 10 20 1 0
+ 10 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 14 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+104-75-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 27 1 V2000
+ 0.9549 -0.1329 0.0216 C 0 0 0
+ -0.3654 -0.8200 -0.3325 C 0 0 0
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+ 9 27 1 0
+ 9 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+119-27-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.7901 0.4162 0.0033 C 0 0 0
+ -1.1569 -0.9215 0.0017 C 0 0 0
+ 0.5469 0.7648 0.0028 C 0 0 0
+ -1.8302 1.4694 -0.0005 N 0 3 0
+ -0.1795 -1.9064 -0.0005 C 0 0 0
+ -2.4712 -1.2669 0.0017 O 0 0 0
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+ -1.5075 2.6439 0.0010 O 0 0 0
+ -3.0086 1.1616 -0.0051 O 0 5 0
+ 1.1557 -1.5528 -0.0011 C 0 0 0
+ -2.5230 -2.6950 -0.0002 C 0 0 0
+ 2.9503 0.1578 -0.0004 N 0 3 0
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+ 3.2712 1.3328 0.0006 O 0 5 0
+ 0.8215 1.7643 0.0000 H 0 0 0
+ -0.4511 -2.9067 0.0000 H 0 0 0
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+ 7 10 1 0
+ 3 15 1 0
+ 5 16 1 0
+ 10 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+68302-57-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ -0.8669 0.3515 0.3117 C 0 0 0
+ -0.7793 -1.0516 0.2513 C 0 0 0
+ 0.3800 1.1193 0.5168 C 0 0 0
+ -2.0887 1.0013 0.1652 C 0 0 0
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+ 22 35 1 0
+ 22 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+23031-38-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 44 1 V2000
+ 3.5308 0.2798 0.1154 C 0 0 0
+ 2.2443 -0.0577 -0.6408 C 0 0 0
+ 2.8279 -1.0569 0.3601 C 0 0 0
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+ 19 42 1 0
+ 21 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+77439-76-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.0100 0.0961 -0.1163 C 0 0 0
+ -1.2320 -0.4133 0.0230 C 0 0 0
+ -0.1790 1.5567 -0.4636 C 0 0 0
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+ 4 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98-56-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 2.2354 0.0000 -0.0005 C 0 0 0
+ 0.7284 0.0000 -0.0010 C 0 0 0
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+ -1.3447 -1.1979 0.0017 C 0 0 0
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+ 10 11 1 0
+ 9 10 1 0
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+ 7 13 1 0
+ 8 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+144-82-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ -1.6453 -0.4000 0.0739 C 0 0 0
+ -0.6506 -1.8449 0.2400 S 0 0 0
+ -2.5414 -0.2962 -0.9740 C 0 0 0
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+ -0.2714 -1.8973 1.6084 O 0 0 0
+ -1.3391 -2.8704 -0.4626 O 0 0 0
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+ -2.3100 1.7590 0.8680 C 0 0 0
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+ -3.9954 3.0146 -0.3189 N 0 0 0
+ 3.3894 1.3889 0.1221 C 0 0 0
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+ 17 26 1 0
+ 17 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+38914-96-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 48 1 V2000
+ -3.2445 0.5072 0.3715 C 0 0 0
+ -4.1252 -0.5379 0.7147 C 0 0 0
+ -2.0592 0.2113 -0.3517 C 0 0 0
+ -3.5261 1.8366 0.7297 C 0 0 0
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+ -5.2852 -0.2902 1.4165 N 0 0 0
+ -1.7732 -1.0400 -0.7077 N 0 0 0
+ -1.1863 1.2659 -0.6890 C 0 0 0
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+ -10.0179 0.7990 0.7847 N 0 0 0
+ -11.0178 1.0496 -0.2620 C 0 0 0
+ -12.3722 1.3427 0.3864 C 0 0 0
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+ -4.4695 2.0833 0.0000 H 0 0 0
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+ 23 46 1 0
+ 23 47 1 0
+ 24 48 1 0
+ 25 49 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2080-32-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 36 1 V2000
+ 1.9379 -0.2203 -0.8196 S 0 0 0
+ 0.2519 0.0436 -0.3811 C 0 0 0
+ 2.8510 0.0610 0.5330 N 0 0 0
+ 2.0553 -1.6119 -1.0821 O 0 0 0
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+ -1.7987 -0.7729 0.5474 C 0 0 0
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+ -2.3960 0.4577 0.3065 C 0 0 0
+ -3.7351 0.6671 0.6543 N 0 0 0
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+ -6.1163 -0.0022 0.6414 C 0 0 0
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+ -0.0848 -1.9073 0.0000 H 0 0 0
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+ -2.3986 -1.5856 0.0000 H 0 0 0
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+ -6.0137 1.0027 0.0000 H 0 0 0
+ -7.1212 0.1004 0.0000 H 0 0 0
+ -6.2189 -1.0071 0.0000 H 0 0 0
+ 1 2 1 0
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+ 13 31 1 0
+ 13 32 1 0
+ 15 33 1 0
+ 17 34 1 0
+ 17 35 1 0
+ 17 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+533-31-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ 0.7469 0.7253 -0.0505 C 0 0 0
+ 0.4642 -0.6382 -0.0606 C 0 0 0
+ 2.1025 0.8898 -0.0872 O 0 0 0
+ -0.2878 1.6452 -0.0035 C 0 0 0
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+ 2.6546 -0.3846 0.2924 C 0 0 0
+ -1.5996 1.2116 0.0336 C 0 0 0
+ -1.8840 -0.1458 0.0129 C 0 0 0
+ -3.1755 -0.5702 0.0441 O 0 0 0
+ -0.0777 2.6621 0.0000 H 0 0 0
+ -1.0645 -2.0867 0.0000 H 0 0 0
+ 3.2714 -1.2199 0.0000 H 0 0 0
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+ -2.3740 1.9033 0.0000 H 0 0 0
+ -4.1620 -0.8944 0.0000 H 0 0 0
+ 1 2 2 0
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+ 6 7 1 0
+ 8 9 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+203-64-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 28 1 V2000
+ 0.7152 0.0889 -0.0020 C 0 0 0
+ -0.7152 0.0889 -0.0013 C 0 0 0
+ 1.2150 1.3765 -0.0005 C 0 0 0
+ 1.4333 -1.1090 0.0014 C 0 0 0
+ -1.2150 1.3765 0.0007 C 0 0 0
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+ -2.5729 1.4691 0.0017 C 0 0 0
+ -0.6828 -2.3058 -0.0037 C 0 0 0
+ -2.8254 -0.9646 -0.0007 C 0 0 0
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+ -3.3455 0.3050 0.0008 C 0 0 0
+ 0.7038 3.0557 0.0000 H 0 0 0
+ -0.7038 3.0557 0.0000 H 0 0 0
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+ -3.0365 2.4086 0.0000 H 0 0 0
+ -1.1900 -3.2225 0.0000 H 0 0 0
+ -3.4533 -1.8032 0.0000 H 0 0 0
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+ -4.3880 0.4081 0.0000 H 0 0 0
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+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+765-34-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 9 1 V2000
+ -0.3800 -0.3396 -0.6131 C 0 0 0
+ -1.5223 -0.5124 0.3900 C 0 0 0
+ -1.0422 0.7731 -0.0087 O 0 0 0
+ 0.9371 -0.5771 0.0796 C 0 0 0
+ 1.7667 0.2996 0.1164 O 0 0 0
+ -0.3937 -1.3106 0.0000 H 0 0 0
+ -2.4763 -0.3307 0.0000 H 0 0 0
+ -1.5408 -1.4834 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 4 5 2 0
+ 2 3 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 4 9 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+10143-23-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 0.8382 -0.3179 -0.2454 C 0 0 0
+ -0.6113 -0.3732 0.2410 C 0 0 0
+ 1.5016 0.9597 0.2728 C 0 0 0
+ 1.5993 -1.5368 0.2799 C 0 0 0
+ -1.3723 0.8458 -0.2842 C 0 0 0
+ -1.2748 -1.6507 -0.2772 C 0 0 0
+ 2.9512 1.0150 -0.2136 C 0 0 0
+ -2.7262 0.7942 0.1701 O 0 0 0
+ 1.9170 -0.2751 0.0000 H 0 0 0
+ -1.6901 -0.4159 0.0000 H 0 0 0
+ 1.6461 2.0296 0.0000 H 0 0 0
+ 0.4723 1.2855 0.0000 H 0 0 0
+ 0.6835 -2.1086 0.0000 H 0 0 0
+ 2.1711 -2.4526 0.0000 H 0 0 0
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+ -0.3716 1.2510 0.0000 H 0 0 0
+ -1.5989 1.9014 0.0000 H 0 0 0
+ -2.2329 -1.1531 0.0000 H 0 0 0
+ -1.7724 -2.6088 0.0000 H 0 0 0
+ -0.3167 -2.1483 0.0000 H 0 0 0
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+ 2.9100 2.0939 0.0000 H 0 0 0
+ -3.8051 0.7531 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
+ 2 5 1 0
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+ 5 17 1 0
+ 6 18 1 0
+ 6 19 1 0
+ 6 20 1 0
+ 7 21 1 0
+ 7 22 1 0
+ 7 23 1 0
+ 8 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+101-14-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ -3.1542 0.1805 0.0532 C 0 0 0
+ -3.2978 -1.1433 0.4516 C 0 0 0
+ -2.0868 0.5482 -0.7441 C 0 0 0
+ -4.3179 1.3690 0.5502 Cl 0 0 0
+ -2.3676 -2.0917 0.0468 C 0 0 0
+ -4.3755 -1.5190 1.2581 N 0 0 0
+ -1.1629 -0.3993 -1.1449 C 0 0 0
+ -1.3033 -1.7171 -0.7499 C 0 0 0
+ -0.0002 0.0051 -2.0141 C 0 0 0
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+ 3.2988 1.1413 0.4554 C 0 0 0
+ 4.3144 -1.3730 0.5477 Cl 0 0 0
+ 4.3773 1.5131 1.2626 N 0 0 0
+ -1.8574 1.5144 0.0000 H 0 0 0
+ -2.5924 -3.0590 0.0000 H 0 0 0
+ -5.1274 -0.8704 0.0000 H 0 0 0
+ -4.5613 -2.4945 0.0000 H 0 0 0
+ -0.5245 -2.3332 0.0000 H 0 0 0
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+ -0.7509 0.6551 0.0000 H 0 0 0
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+ 5.1270 0.8619 0.0000 H 0 0 0
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+ 8 22 1 0
+ 9 23 1 0
+ 9 24 1 0
+ 11 25 1 0
+ 12 26 1 0
+ 14 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1918-13-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.0000 0.1915 0.1211 C 0 0 0
+ -1.2082 0.8840 -0.0002 C 0 0 0
+ 1.2091 0.8832 -0.0002 C 0 0 0
+ -0.0006 -1.2603 0.3818 C 0 0 0
+ -1.1992 2.2442 -0.2386 C 0 0 0
+ -2.7159 0.0365 0.1491 Cl 0 0 0
+ 1.2012 2.2430 -0.2386 C 0 0 0
+ 2.7161 0.0344 0.1490 Cl 0 0 0
+ -0.0005 -1.7172 1.6498 N 0 0 0
+ -0.0013 -2.3648 -0.9262 S 0 0 0
+ 0.0011 2.9212 -0.3574 C 0 0 0
+ -2.0902 2.7686 0.0000 H 0 0 0
+ 2.0926 2.7666 0.0000 H 0 0 0
+ -0.8957 -2.2343 0.0000 H 0 0 0
+ 0.8950 -2.2339 0.0000 H 0 0 0
+ 0.0015 3.9551 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
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+ 2 5 1 0
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+ 4 10 2 0
+ 5 11 2 0
+ 7 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+ 9 14 1 0
+ 9 15 1 0
+ 11 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3237-50-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -1.0095 0.0000 0.0000 C 0 0 0
+ -0.2081 -1.2881 -0.0002 C 0 0 0
+ -0.2081 1.2881 0.0002 C 0 0 0
+ -1.8512 0.0002 -1.1548 O 0 0 0
+ -1.8513 -0.0002 1.1547 O 0 0 0
+ 1.1379 -1.1855 -0.0001 N 0 0 0
+ -0.7562 -2.3695 0.0001 O 0 0 0
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+ -0.7562 2.3695 -0.0001 O 0 0 0
+ 1.7580 0.0000 0.0000 C 0 0 0
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+ -2.8546 0.0004 0.0000 H 0 0 0
+ -2.8547 -0.0004 0.0000 H 0 0 0
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+ 3 9 2 0
+ 6 10 1 0
+ 10 11 2 0
+ 8 10 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+584-08-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 5 1 V2000
+ -7.9635 0.0354 0.0556 C 0 0 0
+ -8.7330 -0.9140 0.5935 O 0 0 0
+ -6.8716 -0.3020 -0.6350 O 0 0 0
+ -8.2889 1.3219 0.2036 O 0 0 0
+ 1.7869 -0.1185 -0.2349 K 0 3 0
+ 10.4366 0.0643 0.1515 K 0 3 0
+ -5.9959 -0.5726 0.0000 H 0 0 0
+ -8.5137 2.2105 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 3 7 1 0
+ 4 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3101-60-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 34 1 V2000
+ 3.5729 0.3832 -0.0531 C 0 0 0
+ 2.1174 -0.0045 -0.0057 C 0 0 0
+ 3.6984 1.9054 0.0375 C 0 0 0
+ 4.3106 -0.2602 1.1228 C 0 0 0
+ 4.1873 -0.1018 -1.3676 C 0 0 0
+ 1.7556 -1.3375 -0.0725 C 0 0 0
+ 1.1464 0.9727 0.1103 C 0 0 0
+ 0.4223 -1.6955 -0.0289 C 0 0 0
+ -0.1887 0.6198 0.1544 C 0 0 0
+ -0.5545 -0.7163 0.0822 C 0 0 0
+ -1.8670 -1.0659 0.1254 O 0 0 0
+ -2.6140 0.1469 0.2399 C 0 0 0
+ -4.1082 -0.1776 0.2937 C 0 0 0
+ -4.9080 1.1210 0.4163 C 0 0 0
+ -4.7667 0.4236 -0.8230 O 0 0 0
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+ 0.1539 -2.6959 0.0000 H 0 0 0
+ -0.9179 1.3555 0.0000 H 0 0 0
+ -1.6765 0.5875 0.0000 H 0 0 0
+ -2.9463 1.1280 0.0000 H 0 0 0
+ -4.3775 -1.1778 0.0000 H 0 0 0
+ -4.3125 1.9685 0.0000 H 0 0 0
+ -5.9218 1.3332 0.0000 H 0 0 0
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+ 12 29 1 0
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+ 13 31 1 0
+ 14 32 1 0
+ 14 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75965-74-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 0.5335 0.0288 0.0023 C 0 0 0
+ -0.9199 -0.0846 0.0014 C 0 0 0
+ 1.1221 1.2964 0.0008 C 0 0 0
+ 1.6402 -0.9256 -0.0012 C 0 0 0
+ -1.6909 1.1037 -0.0010 C 0 0 0
+ -1.5618 -1.3277 0.0024 C 0 0 0
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+ 0.3133 2.4387 -0.0015 C 0 0 0
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+ -3.0915 1.0137 -0.0019 C 0 0 0
+ -1.0396 2.3528 -0.0020 C 0 0 0
+ -2.9228 -1.3902 0.0011 C 0 0 0
+ 4.1398 -0.7430 -0.0004 N 0 3 0
+ -3.6926 -0.2248 -0.0004 C 0 0 0
+ 5.0976 0.0095 0.0025 O 0 0 0
+ 4.3126 -1.9486 -0.0048 O 0 5 0
+ -5.0488 -0.3144 -0.0009 O 0 0 0
+ -5.3708 -1.7066 0.0009 C 0 0 0
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+ -0.9963 -2.2099 0.0000 H 0 0 0
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+ -3.6758 1.8835 0.0000 H 0 0 0
+ -1.6110 3.2311 0.0000 H 0 0 0
+ -3.3979 -2.3242 0.0000 H 0 0 0
+ -6.3917 -1.4705 0.0000 H 0 0 0
+ -5.6069 -2.7275 0.0000 H 0 0 0
+ -4.3499 -1.9427 0.0000 H 0 0 0
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+ 6 20 1 0
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+ 10 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 18 25 1 0
+ 18 26 1 0
+ 18 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78-88-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ -0.4928 0.2259 0.0029 C 0 0 0
+ 0.5644 -0.8481 0.0027 C 0 0 0
+ -0.1433 1.4901 0.0005 C 0 0 0
+ -2.1731 -0.2101 -0.0011 Cl 0 0 0
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+ -0.3932 -1.5978 0.0000 H 0 0 0
+ 1.2011 -1.8843 0.0000 H 0 0 0
+ 1.0338 1.7955 0.0000 H 0 0 0
+ -0.9964 2.3568 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5598-53-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 15 1 V2000
+ -3.8367 -0.8615 -0.7026 C 0 0 1
+ -5.2974 -0.5587 -0.3625 C 0 0 0
+ -2.9594 -0.4726 0.4593 C 0 0 0
+ -3.6843 -2.2975 -0.9722 N 0 0 0
+ -5.4844 0.9310 -0.2322 C 0 0 0
+ -2.8983 -1.1917 1.4472 O 0 0 0
+ -2.3083 0.5623 0.4148 O 0 0 0
+ -6.5483 1.3810 0.1707 O 0 0 0
+ -4.5722 1.6904 -0.5293 O 0 0 0
+ 7.0725 -0.0564 0.1862 Na 0 3 0
+ 15.7183 0.2593 -0.2023 Na 0 3 0
+ -3.9327 0.0370 0.0000 H 0 0 0
+ -6.2009 -0.5724 0.0000 H 0 0 0
+ -5.3828 -1.4583 0.0000 H 0 0 0
+ -4.4148 -2.8294 0.0000 H 0 0 0
+ -2.8584 -2.6642 0.0000 H 0 0 0
+ -1.8271 1.3271 0.0000 H 0 0 0
+ -3.8777 2.2685 0.0000 H 0 0 0
+ 1 2 1 0
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+ 2 5 1 0
+ 3 6 2 0
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+ 5 9 1 0
+ 1 12 1 0
+ 2 13 1 0
+ 2 14 1 0
+ 4 15 1 0
+ 4 16 1 0
+ 7 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4655-34-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 0.5254 -0.3232 -0.1182 C 0 0 0
+ -0.5643 0.4627 -0.0096 O 0 0 0
+ 1.8666 0.2527 0.0521 C 0 0 0
+ 0.3985 -1.5091 -0.3520 O 0 0 0
+ -1.8895 -0.1063 -0.1779 C 0 0 0
+ 2.0237 1.7219 0.3481 C 0 0 0
+ 2.9425 -0.5233 -0.0551 C 0 0 0
+ -2.4150 -0.5846 1.1771 C 0 0 0
+ -2.8329 0.9568 -0.7443 C 0 0 0
+ -1.3283 -0.9781 0.0000 H 0 0 0
+ 3.0546 1.6117 0.0000 H 0 0 0
+ 2.1339 2.7528 0.0000 H 0 0 0
+ 0.9928 1.8321 0.0000 H 0 0 0
+ 2.8377 -1.5548 0.0000 H 0 0 0
+ 3.8882 -0.0983 0.0000 H 0 0 0
+ -3.1129 0.1822 0.0000 H 0 0 0
+ -3.1818 -1.2825 0.0000 H 0 0 0
+ -1.7171 -1.3514 0.0000 H 0 0 0
+ -2.0574 1.6450 0.0000 H 0 0 0
+ -3.5211 1.7323 0.0000 H 0 0 0
+ -3.6084 0.2686 0.0000 H 0 0 0
+ 1 2 1 0
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+ 7 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+58957-92-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 63 67 1 V2000
+ 0.1441 -0.7548 -0.0177 C 0 0 0
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+ 36 63 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+10353-53-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -1.3159 -0.0889 -0.5638 C 0 0 0
+ -2.4902 -0.7860 0.1260 C 0 0 0
+ -2.2919 0.6275 0.1953 O 0 0 0
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+ 5 13 1 0
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+ 6 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78533-30-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ 0.3472 0.9534 -0.1591 C 0 0 0
+ -0.6171 0.0216 -0.5049 C 0 0 0
+ 1.7786 0.6371 -0.2709 C 0 0 0
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+ 20 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+132929-89-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ 0.5950 -0.6433 -0.0479 C 0 0 0
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+ 4.8271 -0.1367 -0.1435 C 0 0 0
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+ 23 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+25074-67-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 23 1 V2000
+ -0.2268 -0.6070 -0.0009 C 0 0 0
+ -1.6992 -0.5130 -0.0006 C 0 0 0
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+ 13 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4238-71-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ 0.3147 -0.0512 -1.4434 C 0 0 0
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+ -0.1699 -0.8683 0.0000 H 0 0 0
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+ 12 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7786-61-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.9870 -0.3353 -0.0029 C 0 0 0
+ -0.2503 -0.9527 -0.0032 C 0 0 0
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+ 11 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100924-64-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ -0.9737 0.6036 -0.0093 C 0 0 0
+ -2.3594 0.3568 0.0068 C 0 0 0
+ -0.5114 1.9928 -0.0087 C 0 0 0
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+ 21 37 1 0
+ 22 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2425-85-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ 2.7924 -0.5387 -0.0003 C 0 0 0
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+ -1.8299 -0.4101 -0.1701 C 0 0 0
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+ -2.8967 1.6311 0.7858 N 0 3 0
+ -3.1478 -2.3444 -0.7129 C 0 0 0
+ -4.2849 -1.6883 -0.2744 C 0 0 0
+ -3.9129 2.2404 1.0678 O 0 0 0
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+ 16 31 1 0
+ 17 32 1 0
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+ 23 34 1 0
+ 23 35 1 0
+ 23 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1120-21-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 34 1 V2000
+ 0.0000 -0.4818 0.0000 C 0 0 0
+ -1.2492 0.4015 0.0000 C 0 0 0
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+ -2.4985 -0.4818 0.0000 C 0 0 0
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+ 11 34 1 0
+ 11 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50-78-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.9185 0.3993 -0.0814 C 0 0 0
+ 0.1628 -0.7323 -0.4176 C 0 0 0
+ 2.2616 0.2517 0.2748 C 0 0 0
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+ 12 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+86439-49-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.4763 -0.0997 0.0046 C 0 0 0
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+ -0.4346 1.3016 -0.0547 C 0 0 0
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+ 10 22 1 0
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+ 15 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17528-53-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 33 1 V2000
+ -0.6522 -0.0342 0.2240 C 0 0 0
+ -2.0387 0.0265 0.0438 N 0 0 0
+ -0.1270 -0.3770 1.4631 C 0 0 0
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+ 17 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88492-34-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ -1.4173 -0.0999 0.4325 C 0 0 0
+ -2.4609 0.6682 -0.1106 C 0 0 0
+ -0.4059 0.7827 0.7158 N 0 0 0
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+ 14 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146177-62-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ 0.7773 -0.7163 -0.0016 C 0 0 0
+ -0.6680 -0.5045 -0.0008 C 0 0 0
+ 1.6195 0.3987 -0.0014 C 0 0 0
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+ 19 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3340-94-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ 0.3976 0.1643 0.0031 C 0 0 0
+ -0.0404 -1.1854 0.0005 C 0 0 0
+ 1.8436 0.4375 0.0022 C 0 0 0
+ -0.4629 1.1705 0.0009 N 0 0 0
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+ 0.9366 -2.2718 -0.0034 C 0 0 0
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+ 17 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7756-96-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ 1.3660 -0.0922 0.2202 C 0 0 0
+ 0.0270 0.4354 0.5333 C 0 0 0
+ 2.2994 0.7072 -0.4587 C 0 0 0
+ 1.7177 -1.3903 0.6022 C 0 0 0
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+ 3.5595 0.1975 -0.7476 C 0 0 0
+ 1.9652 1.9996 -0.8397 N 0 0 0
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+ -2.3887 0.3581 0.3332 C 0 0 0
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+ -3.4493 -0.4959 -0.3643 C 0 0 0
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+ 0.9931 2.2692 0.0000 H 0 0 0
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+ 14 28 1 0
+ 14 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+73936-27-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ 1.4890 -0.8407 -0.6997 C 0 0 1
+ 0.7327 -1.2084 0.5785 C 0 0 2
+ 2.6087 0.1107 -0.3647 C 0 0 0
+ 1.6963 -2.0792 -0.0176 O 0 0 0
+ -0.6550 -1.6769 0.2239 C 0 0 0
+ 3.8599 -0.3806 -0.0415 C 0 0 0
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+ -1.7590 -0.7095 0.1423 C 0 0 0
+ -0.8611 -2.8519 0.0059 O 0 0 0
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+ -3.0490 -1.1413 -0.1868 C 0 0 0
+ -1.5258 0.6461 0.3989 C 0 0 0
+ 4.6628 1.8562 0.2498 C 0 0 0
+ -4.0789 -0.2298 -0.2612 C 0 0 0
+ -2.5649 1.5474 0.3211 C 0 0 0
+ -3.8398 1.1137 -0.0107 C 0 0 0
+ -4.8544 2.0026 -0.0853 F 0 0 0
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+ -3.2516 -2.1369 0.0000 H 0 0 0
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+ 15 28 1 0
+ 16 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+610-66-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.5180 0.5838 -0.0185 C 0 0 0
+ 0.3057 -0.7023 -0.4780 C 0 0 0
+ 1.7600 0.9480 0.4677 C 0 0 0
+ -0.5826 1.5730 -0.0526 N 0 3 0
+ 1.3353 -1.6247 -0.4514 C 0 0 0
+ -1.0482 -1.0995 -1.0075 C 0 0 0
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+ -1.0849 1.8886 -1.1164 O 0 0 0
+ -0.9858 2.0713 0.9830 O 0 5 0
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+ -1.8725 -1.6209 0.0950 C 0 0 0
+ -2.5086 -2.0233 0.9458 N 0 0 0
+ 1.9751 1.8981 0.0000 H 0 0 0
+ 1.1202 -2.5748 0.0000 H 0 0 0
+ -0.9071 -0.1356 0.0000 H 0 0 0
+ -1.8652 -0.5688 0.0000 H 0 0 0
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+ 5 10 2 0
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+ 11 12 3 0
+ 7 10 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+66291-31-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.4535 0.0809 -0.0027 C 0 0 0
+ -0.9732 -0.2555 -0.0018 C 0 0 0
+ 0.8295 1.4430 -0.0006 C 0 0 0
+ 1.4382 -0.9088 0.0003 C 0 0 0
+ -1.9182 0.7951 0.0011 C 0 0 0
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+ -2.7509 -1.8506 -0.0020 C 0 0 0
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+ -0.7162 -2.3664 0.0000 H 0 0 0
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+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 15 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+98-92-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.1905 -0.0247 0.0033 C 0 0 0
+ 0.4883 -1.2489 0.0029 C 0 0 0
+ 0.5513 1.1574 0.0010 C 0 0 0
+ -1.6684 0.0154 0.0001 C 0 0 0
+ 1.8721 -1.2316 0.0001 C 0 0 0
+ 1.8675 1.1218 -0.0016 N 0 0 0
+ -2.3104 1.2004 0.0005 N 0 0 0
+ -2.3045 -1.0205 -0.0030 O 0 0 0
+ 2.5339 -0.0171 -0.0021 C 0 0 0
+ -0.0325 -2.1460 0.0000 H 0 0 0
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+ -1.7676 2.0844 0.0000 H 0 0 0
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+ 3.5711 -0.0013 0.0000 H 0 0 0
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+ 3 6 2 0
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+ 5 9 2 0
+ 6 9 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+142438-59-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 0.5773 0.1792 0.4779 C 0 0 0
+ -0.4261 -0.9806 0.6108 C 0 0 0
+ 0.3621 -0.5147 1.7082 O 0 0 0
+ -0.2613 1.4285 0.3801 C 0 0 0
+ 1.8795 0.0933 -0.2757 C 0 0 0
+ -1.7985 -0.2886 0.5700 C 0 0 0
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+ -2.5878 -0.7923 -0.6400 C 0 0 0
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+ -2.6105 0.2488 0.0000 H 0 0 0
+ -1.2217 -2.4834 0.0000 H 0 0 0
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+ -5.0585 -0.6880 0.0000 H 0 0 0
+ -4.1267 -1.7020 0.0000 H 0 0 0
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+ 13 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 14 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 15 28 1 0
+ 15 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6931-54-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 1.1618 -0.0167 0.1532 C 0 0 0
+ -0.1123 0.4601 0.8685 C 0 0 1
+ 1.9405 0.9844 -0.6875 C 0 0 0
+ 2.4156 0.4984 0.5717 O 0 0 0
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+ -1.2561 0.5428 -0.1617 C 0 0 0
+ -0.8389 -0.7944 1.4067 C 0 0 0
+ -0.3312 -1.6790 -0.9111 C 0 0 0
+ -1.3681 -0.9848 -0.0236 C 0 0 2
+ -2.4866 1.2977 0.3452 C 0 0 0
+ -0.8024 1.0031 -1.5484 C 0 0 0
+ 0.1047 1.4533 0.0000 H 0 0 0
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+ -0.7828 -1.8095 0.0000 H 0 0 0
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+ 0.0881 -2.6051 0.0000 H 0 0 0
+ -2.2818 -1.4305 0.0000 H 0 0 0
+ -1.9550 2.1642 0.0000 H 0 0 0
+ -3.3531 1.8293 0.0000 H 0 0 0
+ -3.0182 0.4312 0.0000 H 0 0 0
+ -0.0784 0.2895 0.0000 H 0 0 0
+ -0.0888 1.7271 0.0000 H 0 0 0
+ -1.5264 1.7167 0.0000 H 0 0 0
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+ 8 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+ 11 25 1 0
+ 11 26 1 0
+ 11 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+108-86-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ 0.3386 0.0001 0.0035 C 0 0 0
+ 1.0305 -1.1979 0.0020 C 0 0 0
+ 1.0302 1.1977 0.0021 C 0 0 0
+ -1.5524 0.0000 -0.0006 Br 0 0 0
+ 2.4125 -1.1974 -0.0008 C 0 0 0
+ 2.4126 1.1973 -0.0008 C 0 0 0
+ 3.1036 0.0002 -0.0022 C 0 0 0
+ 0.5122 -2.0961 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 3 6 1 0
+ 5 7 1 0
+ 6 7 2 0
+ 2 8 1 0
+ 3 9 1 0
+ 5 10 1 0
+ 6 11 1 0
+ 7 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3586-69-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.1380 0.3662 -0.0058 C 0 0 0
+ 0.1098 -1.0793 -0.0022 C 0 0 0
+ 0.9303 1.2609 -0.0051 C 0 0 0
+ -1.4729 0.8254 -0.0041 C 0 0 0
+ 1.4151 -1.5670 0.0010 C 0 0 0
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+ -2.4902 -0.0733 0.0007 C 0 0 0
+ 2.4838 -0.6722 0.0009 C 0 0 0
+ -2.2544 -1.4486 -0.0063 C 0 0 0
+ 3.3417 1.6507 -0.0001 C 0 0 0
+ -3.8867 0.4187 0.0030 N 0 3 0
+ 3.8186 -1.1315 0.0038 C 0 0 0
+ 4.6003 1.1423 0.0039 C 0 0 0
+ -4.8115 -0.3738 0.0073 O 0 0 0
+ -4.1106 1.6159 0.0004 O 0 5 0
+ 4.8360 -0.2330 0.0031 C 0 0 0
+ 0.7536 2.2912 0.0000 H 0 0 0
+ -1.6766 1.8507 0.0000 H 0 0 0
+ 1.5917 -2.5974 0.0000 H 0 0 0
+ -0.8464 -2.9916 0.0000 H 0 0 0
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+ 10 22 1 0
+ 11 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 17 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6325-54-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ 0.8484 0.5413 -0.0543 C 0 0 0
+ 0.1073 -0.6825 -0.3644 C 0 0 0
+ 2.3134 0.4718 0.0429 C 0 0 0
+ 0.1787 1.7386 0.1371 C 0 0 0
+ -1.2793 -0.6526 -0.4644 C 0 0 0
+ 0.8420 -1.9298 -0.5670 C 0 0 0
+ 2.9603 -0.7648 -0.1641 C 0 0 0
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+ -1.2148 1.7756 0.0326 C 0 0 0
+ -1.9603 0.5507 -0.2673 C 0 0 0
+ -2.0432 -1.9119 -0.7831 C 0 0 0
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+ -3.2832 2.9742 0.1109 C 0 0 0
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+ -3.9236 -0.2596 0.0000 H 0 0 0
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+ 12 26 1 0
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+ 14 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96-11-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.0000 0.6105 0.0435 C 0 0 0
+ -1.2492 1.1355 0.7539 C 0 0 0
+ 1.2492 1.1355 0.7539 C 0 0 0
+ 0.0000 -1.3550 0.0847 Br 0 0 0
+ -2.8545 0.4609 -0.1590 Br 0 0 0
+ 2.8545 0.4609 -0.1590 Br 0 0 0
+ 0.0000 1.9165 0.0000 H 0 0 0
+ -0.4524 2.1702 0.0000 H 0 0 0
+ -2.0460 2.1702 0.0000 H 0 0 0
+ 2.0460 2.1702 0.0000 H 0 0 0
+ 0.4524 2.1702 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1199-18-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -0.6850 -0.1151 0.3713 C 0 0 0
+ -0.2461 1.1805 0.1446 C 0 0 0
+ 0.2123 -1.1666 0.3391 C 0 0 0
+ -2.1409 -0.3768 0.6593 C 0 0 0
+ 1.0946 1.4240 -0.1145 C 0 0 0
+ -1.1304 2.2129 0.1768 O 0 0 0
+ 1.5517 -0.9278 0.0802 C 0 0 0
+ -2.8946 -0.5703 -0.6580 C 0 0 0
+ 1.9947 0.3718 -0.1471 C 0 0 0
+ 2.4340 -1.9632 0.0482 O 0 0 0
+ -4.3138 -0.8254 -0.3772 N 0 0 0
+ 3.3095 0.6083 -0.4014 O 0 0 0
+ -0.1330 -2.1306 0.0000 H 0 0 0
+ -1.8176 0.5948 0.0000 H 0 0 0
+ -2.8392 0.3721 0.0000 H 0 0 0
+ 1.4378 2.3887 0.0000 H 0 0 0
+ -1.7965 2.9906 0.0000 H 0 0 0
+ -3.2179 -1.5419 0.0000 H 0 0 0
+ -2.1963 -1.3192 0.0000 H 0 0 0
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+ -4.9746 -0.0432 0.0000 H 0 0 0
+ -4.6608 -1.7888 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 8 18 1 0
+ 8 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6530-27-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 0.8166 0.4942 -0.0013 C 0 0 0
+ -0.5411 0.6295 -0.0015 N 0 0 0
+ 1.6345 1.6292 -0.0015 C 0 0 0
+ 1.3946 -0.7803 0.0048 C 0 0 0
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+ -2.6541 -0.2827 -0.0016 C 0 0 0
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+ -4.8442 -1.2707 -0.0017 C 0 0 0
+ -4.6059 1.1184 0.0037 C 0 0 0
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+ 15 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+129-79-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.5976 -0.2136 -0.0070 C 0 0 0
+ -0.8858 -0.3034 0.0002 C 0 0 0
+ 0.9652 1.1424 0.0009 C 0 0 0
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+ -1.4144 0.9978 0.0126 C 0 0 0
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+ -0.2780 1.9492 0.0134 C 0 0 0
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+ -2.7917 1.1861 0.0206 C 0 0 0
+ -3.1187 -1.1903 0.0049 C 0 0 0
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+ -3.6380 0.0899 0.0165 C 0 0 0
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+ -5.1045 0.2906 0.0256 N 0 3 0
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+ -5.8509 -0.6719 0.0220 O 0 0 0
+ -5.5648 1.4182 0.0367 O 0 5 0
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+ 14 18 1 0
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+ 18 20 2 0
+ 18 21 1 0
+ 19 22 2 0
+ 19 23 1 0
+ 5 7 1 0
+ 9 14 2 0
+ 12 17 1 0
+ 6 24 1 0
+ 8 25 1 0
+ 9 26 1 0
+ 11 27 1 0
+ 12 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92-55-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ 0.4943 -0.5256 -0.1764 C 0 0 0
+ -0.9669 -0.1691 -0.2703 C 0 0 0
+ 1.5143 0.3470 -0.1327 O 0 0 0
+ 0.9978 -1.7715 -0.1163 C 0 0 0
+ -1.7582 -1.1930 0.3884 O 0 0 0
+ -1.1955 1.1103 0.3771 O 0 0 0
+ 2.6746 -0.3244 -0.0498 C 0 0 0
+ 2.4034 -1.6418 -0.0369 C 0 0 0
+ -3.0573 -1.3373 0.0831 C 0 0 0
+ -2.2825 1.8344 0.0675 C 0 0 0
+ 4.0231 0.2826 0.0188 N 0 3 0
+ -3.9104 -2.3075 0.8589 C 0 0 0
+ -3.5427 -0.6893 -0.8138 O 0 0 0
+ -2.5906 3.0958 0.8324 C 0 0 0
+ -3.0140 1.4749 -0.8244 O 0 0 0
+ 5.0085 -0.4295 0.0920 O 0 0 0
+ 4.1471 1.4942 0.0021 O 0 5 0
+ -1.9183 0.0643 0.0000 H 0 0 0
+ 0.4880 -2.6080 0.0000 H 0 0 0
+ 3.0566 -2.3718 0.0000 H 0 0 0
+ -4.6460 -1.6607 0.0000 H 0 0 0
+ -4.5572 -3.0431 0.0000 H 0 0 0
+ -3.1748 -2.9543 0.0000 H 0 0 0
+ -1.6390 3.3282 0.0000 H 0 0 0
+ -2.8230 4.0474 0.0000 H 0 0 0
+ -3.5422 2.8634 0.0000 H 0 0 0
+ 1 2 1 0
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+ 4 19 1 0
+ 8 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 14 24 1 0
+ 14 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+544-63-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 43 1 V2000
+ 0.4727 -0.5762 0.0000 C 0 0 0
+ -0.7473 0.3470 0.0000 C 0 0 0
+ 1.7498 0.2664 0.0000 C 0 0 0
+ -2.0244 -0.4956 0.0000 C 0 0 0
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+ -7.0187 -0.3345 0.0000 C 0 0 0
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+ -8.2388 0.5887 0.0000 C 0 0 0
+ -9.5159 -0.2539 0.0000 C 0 0 0
+ -0.3187 -1.4071 0.0000 H 0 0 0
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+ -1.4835 1.2273 0.0000 H 0 0 0
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+ -7.8101 -1.1655 0.0000 H 0 0 0
+ -6.2825 -1.2147 0.0000 H 0 0 0
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+ -7.4474 1.4196 0.0000 H 0 0 0
+ -8.9750 1.4690 0.0000 H 0 0 0
+ -10.1478 0.7039 0.0000 H 0 0 0
+ -10.4737 -0.8858 0.0000 H 0 0 0
+ -8.8840 -1.2117 0.0000 H 0 0 0
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+ 12 37 1 0
+ 12 38 1 0
+ 13 39 1 0
+ 15 40 1 0
+ 15 41 1 0
+ 16 42 1 0
+ 16 43 1 0
+ 16 44 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1728-32-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.7680 -0.2151 0.2389 C 0 0 0
+ 0.2122 -1.2440 0.7282 C 0 0 0
+ -0.4099 1.0537 0.0488 C 0 0 0
+ -2.0433 -0.5877 -0.0199 O 0 0 0
+ 1.3106 -1.4112 -0.2839 C 0 0 0
+ 0.9273 1.5433 0.3143 C 0 0 0
+ -2.7337 0.5824 -0.4628 C 0 0 0
+ 2.1301 -0.4176 -0.5889 C 0 0 0
+ 2.0535 0.8915 0.0320 C 0 0 0
+ -0.6751 -1.6804 0.0000 H 0 0 0
+ 0.3629 -2.2212 0.0000 H 0 0 0
+ -1.1351 1.7258 0.0000 H 0 0 0
+ 1.6636 -2.3348 0.0000 H 0 0 0
+ 1.0131 2.5283 0.0000 H 0 0 0
+ -1.8821 1.0849 0.0000 H 0 0 0
+ -3.2362 1.4340 0.0000 H 0 0 0
+ -3.5853 0.0799 0.0000 H 0 0 0
+ 3.0700 -0.7245 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
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+ 5 8 2 0
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+ 8 9 1 0
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+ 3 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+26148-68-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ 0.3096 -0.5710 -0.0011 C 0 0 0
+ -1.1621 -0.4982 -0.0006 C 0 0 0
+ 0.7773 0.7521 -0.0004 C 0 0 0
+ 1.2224 -1.6264 0.0030 C 0 0 0
+ -1.4897 0.8659 0.0004 C 0 0 0
+ -2.1717 -1.4576 -0.0014 C 0 0 0
+ -0.3135 1.5964 0.0005 N 0 0 0
+ 2.0843 0.9904 -0.0002 N 0 0 0
+ 2.5704 -1.3259 0.0010 C 0 0 0
+ -2.8281 1.2452 0.0010 C 0 0 0
+ -3.4921 -1.0623 -0.0012 C 0 0 0
+ 2.9700 0.0088 -0.0007 C 0 0 0
+ -3.8175 0.2854 0.0007 C 0 0 0
+ 4.3254 0.3142 -0.0010 N 0 0 0
+ 0.8958 -2.6147 0.0000 H 0 0 0
+ -1.9298 -2.4700 0.0000 H 0 0 0
+ -0.2600 2.6359 0.0000 H 0 0 0
+ 3.2796 -2.0878 0.0000 H 0 0 0
+ -3.0826 2.2545 0.0000 H 0 0 0
+ -4.2477 -1.7782 0.0000 H 0 0 0
+ -4.8174 0.5749 0.0000 H 0 0 0
+ 5.0313 -0.4508 0.0000 H 0 0 0
+ 4.6350 1.3080 0.0000 H 0 0 0
+ 1 2 1 0
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+ 6 16 1 0
+ 7 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 13 21 1 0
+ 14 22 1 0
+ 14 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2945-03-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 2.9561 -0.0016 0.4076 C 0 0 0
+ 1.5654 -0.0038 0.9881 C 0 0 0
+ 3.5941 1.1967 0.1458 C 0 0 0
+ 3.5960 -1.1976 0.1422 C 0 0 0
+ 0.5827 0.0003 -0.0985 N 0 0 0
+ 4.8695 1.1986 -0.3866 C 0 0 0
+ 4.8719 -1.1957 -0.3903 C 0 0 0
+ -0.7350 -0.0007 0.1846 C 0 0 0
+ 5.5074 0.0023 -0.6574 C 0 0 0
+ -1.7458 0.0035 -0.9331 C 0 0 0
+ -1.1072 -0.0051 1.3389 O 0 0 0
+ -3.5601 0.0007 -0.1758 Br 0 0 0
+ 1.0622 -0.8709 0.0000 H 0 0 0
+ 2.0664 -0.8722 0.0000 H 0 0 0
+ 3.0774 2.0558 0.0000 H 0 0 0
+ 3.0814 -2.0580 0.0000 H 0 0 0
+ 0.5844 1.0028 0.0000 H 0 0 0
+ 5.3847 2.0586 0.0000 H 0 0 0
+ 5.3893 -2.0544 0.0000 H 0 0 0
+ 6.5099 0.0034 0.0000 H 0 0 0
+ -1.2426 0.8706 0.0000 H 0 0 0
+ -2.2468 0.8719 0.0000 H 0 0 0
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+ 3 15 1 0
+ 4 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1874-23-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.7744 0.2023 -0.0033 C 0 0 0
+ -0.3431 -0.5540 -0.0030 O 0 0 0
+ 0.3959 1.5153 -0.0008 C 0 0 0
+ 2.1515 -0.2966 -0.0003 C 0 0 0
+ -1.4191 0.2431 -0.0005 C 0 0 0
+ -1.0071 1.5304 0.0010 C 0 0 0
+ 3.1836 0.5721 -0.0009 O 0 0 0
+ 2.3645 -1.4940 0.0027 O 0 0 0
+ -2.8280 -0.2109 0.0006 N 0 3 0
+ 4.5488 0.0775 0.0021 C 0 0 0
+ -3.7312 0.6062 0.0030 O 0 0 0
+ -3.0841 -1.4017 -0.0009 O 0 5 0
+ 1.0092 2.3214 0.0000 H 0 0 0
+ -1.5998 2.3517 0.0000 H 0 0 0
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+ 5 9 1 0
+ 7 10 1 0
+ 9 11 2 0
+ 9 12 1 0
+ 5 6 2 0
+ 3 13 1 0
+ 6 14 1 0
+ 10 15 1 0
+ 10 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1187-42-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.4863 -0.4790 -0.0015 C 0 0 0
+ -0.4863 0.4790 -0.0001 C 0 0 0
+ 1.8667 -0.0980 -0.0010 C 0 0 0
+ 0.1359 -1.8272 0.0023 N 0 0 0
+ -1.8667 0.0980 -0.0006 C 0 0 0
+ -0.1359 1.8272 0.0019 N 0 0 0
+ 2.9617 0.2042 -0.0006 N 0 0 0
+ -2.9617 -0.2042 -0.0010 N 0 0 0
+ -0.8712 -2.1052 0.0000 H 0 0 0
+ 0.8802 -2.5604 0.0000 H 0 0 0
+ 0.8712 2.1052 0.0000 H 0 0 0
+ -0.8802 2.5604 0.0000 H 0 0 0
+ 2 1 2 0
+ 3 1 1 0
+ 4 1 1 0
+ 5 2 1 0
+ 6 2 1 0
+ 7 3 3 0
+ 8 5 3 0
+ 4 9 1 0
+ 4 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+612-62-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -0.7279 0.5453 -0.0030 C 0 0 0
+ -1.1338 -0.8122 -0.0009 C 0 0 0
+ 0.5736 0.8507 -0.0025 N 0 0 0
+ -1.7091 1.5521 0.0001 C 0 0 0
+ -0.1502 -1.8193 0.0013 C 0 0 0
+ -2.5023 -1.1272 -0.0005 C 0 0 0
+ 1.4935 -0.0850 0.0000 C 0 0 0
+ -3.0265 1.2111 0.0052 C 0 0 0
+ 1.1613 -1.4395 0.0013 C 0 0 0
+ -3.4235 -0.1247 -0.0022 C 0 0 0
+ 3.1674 0.3750 0.0005 Cl 0 0 0
+ -1.4277 2.5591 0.0000 H 0 0 0
+ -0.4166 -2.8304 0.0000 H 0 0 0
+ -2.8120 -2.1259 0.0000 H 0 0 0
+ -3.7526 1.9635 0.0000 H 0 0 0
+ 1.9158 -2.1634 0.0000 H 0 0 0
+ -4.4422 -0.3602 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
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+ 4 8 2 0
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+ 7 9 2 0
+ 8 10 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+56-49-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 41 1 V2000
+ -1.8135 -0.1439 0.0035 C 0 0 0
+ -1.0097 -1.2686 0.0041 C 0 0 0
+ -1.2898 1.2128 0.0017 C 0 0 0
+ -3.1839 -0.4063 -0.0013 C 0 0 0
+ 0.3678 -1.0832 0.0021 C 0 0 0
+ -1.9166 -2.4752 0.0064 C 0 0 0
+ 0.0959 1.3941 0.0013 C 0 0 0
+ -2.2245 2.2666 0.0009 C 0 0 0
+ -3.3524 -1.9062 -0.0040 C 0 0 0
+ -4.0354 0.6527 -0.0024 C 0 0 0
+ 0.9204 0.2753 0.0011 C 0 0 0
+ 1.2771 -2.2266 0.0006 C 0 0 0
+ -3.5532 1.9641 0.0016 C 0 0 0
+ -5.5225 0.4090 -0.0077 C 0 0 0
+ 2.3832 0.4341 0.0005 C 0 0 0
+ 2.6113 -2.0471 -0.0024 C 0 0 0
+ 3.2037 -0.7131 -0.0032 C 0 0 0
+ 2.9650 1.7026 0.0048 C 0 0 0
+ 4.5968 -0.5573 -0.0066 C 0 0 0
+ 4.3367 1.8232 0.0030 C 0 0 0
+ 5.1436 0.6932 -0.0038 C 0 0 0
+ -2.3879 -3.4114 0.0000 H 0 0 0
+ -1.0260 -3.0279 0.0000 H 0 0 0
+ 0.5068 2.3583 0.0000 H 0 0 0
+ -1.9041 3.2646 0.0000 H 0 0 0
+ -4.3796 -1.6976 0.0000 H 0 0 0
+ -3.6509 -2.9109 0.0000 H 0 0 0
+ 0.8858 -3.1989 0.0000 H 0 0 0
+ -4.2452 2.7513 0.0000 H 0 0 0
+ -5.6920 1.4433 0.0000 H 0 0 0
+ -6.5568 0.2395 0.0000 H 0 0 0
+ -5.3530 -0.6253 0.0000 H 0 0 0
+ 3.2400 -2.8857 0.0000 H 0 0 0
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+ 4.7751 2.7753 0.0000 H 0 0 0
+ 6.1861 0.8020 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 4 9 1 0
+ 4 10 2 0
+ 5 11 1 0
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+ 8 13 2 0
+ 10 14 1 0
+ 11 15 1 0
+ 12 16 2 0
+ 15 17 1 0
+ 15 18 2 0
+ 17 19 2 0
+ 18 20 1 0
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+ 6 9 1 0
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+ 12 28 1 0
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+ 14 30 1 0
+ 14 31 1 0
+ 14 32 1 0
+ 16 33 1 0
+ 18 34 1 0
+ 19 35 1 0
+ 20 36 1 0
+ 21 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97461-43-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -0.3498 1.0737 -0.0071 C 0 0 0
+ -1.0613 -0.0602 -0.1774 O 0 0 0
+ 1.0592 1.1917 -0.0703 C 0 0 0
+ -1.2417 2.0989 0.2339 C 0 0 0
+ -2.3676 0.2092 -0.0475 C 0 0 0
+ 1.8461 0.2127 0.4449 C 0 0 0
+ -2.5231 1.5290 0.2006 C 0 0 0
+ -3.4645 -0.7776 -0.1675 N 0 3 0
+ 3.1198 -0.0368 -0.1134 C 0 0 0
+ 1.3610 -0.6079 1.6121 C 0 0 0
+ -4.6214 -0.4219 -0.0303 O 0 0 0
+ -3.2103 -1.9451 -0.4034 O 0 5 0
+ 3.9023 -1.0103 0.3989 O 0 0 0
+ 3.5116 0.6259 -1.0560 O 0 0 0
+ 5.1080 -1.0176 -0.3682 C 0 0 0
+ 1.4428 2.0863 0.0000 H 0 0 0
+ -1.0310 3.0493 0.0000 H 0 0 0
+ -3.3691 2.0106 0.0000 H 0 0 0
+ 0.5230 -0.1125 0.0000 H 0 0 0
+ 0.8656 -1.4459 0.0000 H 0 0 0
+ 2.1990 -1.1033 0.0000 H 0 0 0
+ 5.1021 -1.9910 0.0000 H 0 0 0
+ 6.0814 -1.0235 0.0000 H 0 0 0
+ 5.1139 -0.0442 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
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+ 3 6 2 0
+ 4 7 1 0
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+ 4 17 1 0
+ 7 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+ 15 22 1 0
+ 15 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+60-09-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 1.3151 0.3079 -0.0013 C 0 0 0
+ -0.0313 0.5287 -0.0015 N 0 0 0
+ 2.2031 1.3890 -0.0014 C 0 0 0
+ 1.8115 -1.0005 0.0046 C 0 0 0
+ -0.8485 -0.4694 -0.0015 N 0 0 0
+ 3.5608 1.1621 -0.0013 C 0 0 0
+ 3.1701 -1.2191 0.0047 C 0 0 0
+ -2.1977 -0.2482 -0.0016 C 0 0 0
+ 4.0505 -0.1406 -0.0012 C 0 0 0
+ -3.0862 -1.3271 -0.0016 C 0 0 0
+ -2.6950 1.0576 0.0041 C 0 0 0
+ 5.4246 -0.3659 -0.0016 N 0 0 0
+ -4.4456 -1.0963 -0.0017 C 0 0 0
+ -4.0574 1.2730 0.0039 C 0 0 0
+ -4.9309 0.2000 -0.0019 C 0 0 0
+ 1.8387 2.3608 0.0000 H 0 0 0
+ 1.1558 -1.8050 0.0000 H 0 0 0
+ 4.2202 1.9636 0.0000 H 0 0 0
+ 3.5390 -2.1893 0.0000 H 0 0 0
+ -2.7236 -2.2996 0.0000 H 0 0 0
+ -2.0409 1.8634 0.0000 H 0 0 0
+ 5.7913 -1.3369 0.0000 H 0 0 0
+ 6.0822 0.4371 0.0000 H 0 0 0
+ -5.1066 -1.8965 0.0000 H 0 0 0
+ -4.4282 2.2424 0.0000 H 0 0 0
+ -5.9551 0.3679 0.0000 H 0 0 0
+ 1 2 1 0
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+ 7 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6428-94-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 1.0960 0.5129 -0.0015 C 0 0 0
+ -0.2541 0.7297 -0.0015 N 0 0 0
+ 1.9806 1.5944 -0.0018 C 0 0 0
+ 1.5977 -0.7915 0.0046 C 0 0 0
+ -1.0680 -0.2710 -0.0012 N 0 0 0
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+ 19 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+161697-00-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ -0.1367 0.4065 0.0032 C 0 0 0
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+ 15 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2304-83-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ -0.2699 0.6620 0.0018 C 0 0 0
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+ 19 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4659-45-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.0012 0.2467 -0.1337 C 0 0 0
+ -1.2134 0.9331 0.0047 C 0 0 0
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+ 11 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105427-03-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
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+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+134308-13-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ 0.1479 -0.0437 0.8331 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97747-88-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 70 74 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+85-60-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 66 67 1 V2000
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+ 28 66 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+108-01-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ 0.0917 0.4443 -0.7374 C 0 0 0
+ -0.8328 -0.0710 0.2812 N 0 0 0
+ 1.4451 0.7472 -0.0912 C 0 0 0
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+ 4 12 1 0
+ 4 13 1 0
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+ 5 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+22994-85-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ 2.4532 0.8279 0.5542 N 0 0 0
+ 3.3432 -0.0902 0.1198 C 0 0 0
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+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+71382-54-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ -0.1027 -0.3611 -0.0981 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+120-83-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.9258 0.2860 0.0029 C 0 0 0
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+ 6 12 1 0
+ 8 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+86-59-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
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+ 13 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+110-86-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
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+ 5 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+23102-68-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 22 1 V2000
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+ 12 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+873-69-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.1124 -0.2890 0.0029 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+58071-32-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+207213 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2122-77-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.9262 -0.0710 -0.1280 C 0 0 0
+ -0.4077 -1.3562 -0.0502 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+74-83-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 5 4 1 V2000
+ -1.7091 0.0000 0.0000 C 0 0 0
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+ 1 5 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+107-21-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.6999 -0.6665 -0.3088 C 0 0 0
+ -0.6999 -0.6665 0.3088 C 0 0 0
+ 1.4076 0.5003 0.1152 O 0 0 0
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+ 3 9 1 0
+ 4 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+151109-62-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 40 1 V2000
+ -0.1202 -0.2205 0.0753 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98033-23-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.4560 0.2082 -0.0023 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96910-70-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 41 1 V2000
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+ 17 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+125973-99-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.1641 0.6633 0.0035 C 0 0 0
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+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3689-24-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 36 1 V2000
+ -0.0037 0.4001 -1.0524 O 0 0 0
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+ 17 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+80984-67-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 46 1 V2000
+ 0.8491 -1.0849 0.1696 C 0 0 0
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+ -4.9955 -2.9901 0.0000 H 0 0 0
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+ 19 35 1 0
+ 20 36 1 0
+ 21 37 1 0
+ 22 38 1 0
+ 23 39 1 0
+ 24 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+885-62-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 0.0425 0.6665 -0.0006 C 0 0 0
+ -0.5207 -0.5941 0.0636 C 0 0 0
+ 1.4172 0.8083 -0.0384 C 0 0 0
+ -0.8264 1.8643 -0.0350 N 0 3 0
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+ -2.2727 -0.7749 0.1123 S 0 0 0
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+ -1.7750 1.9069 -0.7978 O 0 0 0
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+ -0.1318 -2.6587 0.0000 H 0 0 0
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+ 7 14 1 0
+ 14 15 2 0
+ 14 16 1 0
+ 7 10 1 0
+ 3 17 1 0
+ 5 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2422-79-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.3336 0.0600 -0.0025 C 0 0 0
+ -1.7672 -0.2661 -0.0021 C 0 0 0
+ 0.0651 1.4686 0.0000 C 0 0 0
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+ 11 26 1 0
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+ 13 28 1 0
+ 15 29 1 0
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+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+117333-21-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ -0.9180 -0.8038 0.3500 C 0 0 0
+ -2.1588 -0.2364 0.0161 C 0 0 0
+ 0.0176 0.3193 0.5088 C 0 0 0
+ -0.7921 -2.1872 0.4580 C 0 0 0
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+ -0.6687 1.4442 0.2756 C 0 0 0
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+ -3.1160 -2.4307 -0.0838 C 0 0 0
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+ 8 22 1 0
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+ 11 24 1 0
+ 12 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+51-28-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.9831 -0.0888 -0.0101 C 0 0 0
+ -0.2853 -0.6349 0.0335 C 0 0 0
+ 1.1423 1.2873 -0.0815 C 0 0 0
+ 2.1710 -0.9711 0.0255 N 0 3 0
+ -1.3952 0.1889 0.0061 C 0 0 0
+ 0.0268 2.1120 -0.1089 C 0 0 0
+ 2.3889 1.8269 -0.1241 O 0 0 0
+ 2.1902 -1.9937 -0.6359 O 0 0 0
+ 3.1294 -0.6745 0.7163 O 0 5 0
+ -1.2390 1.5611 -0.0646 C 0 0 0
+ -2.7529 -0.3988 0.0529 N 0 3 0
+ -3.7314 0.3261 0.0288 O 0 0 0
+ -2.8916 -1.6073 0.1156 O 0 5 0
+ -0.4052 -1.6637 0.0000 H 0 0 0
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+ 5 11 1 0
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+ 11 13 1 0
+ 6 10 2 0
+ 2 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+443-48-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.4920 0.4517 0.2425 N 0 0 0
+ -0.8576 0.4974 0.0185 C 0 0 0
+ 0.9677 1.7041 0.0731 C 0 0 0
+ 1.2734 -0.7334 0.6046 C 0 0 0
+ -1.1599 1.7754 -0.2799 C 0 0 0
+ -1.8031 -0.6394 0.0904 N 0 3 0
+ -0.0259 2.4904 -0.2392 N 0 0 0
+ 2.4074 2.1243 0.2207 C 0 0 0
+ 1.6095 -1.5283 -0.6587 C 0 0 0
+ -1.7335 -1.4319 1.0126 O 0 0 0
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+ 9 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13366-73-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 32 1 V2000
+ -1.1436 -0.5752 0.0000 C 0 0 1
+ 0.7965 1.4840 0.0000 C 0 0 2
+ -2.5834 -0.4357 0.0000 C 0 0 1
+ -0.3404 -1.4976 0.0000 C 0 0 2
+ -0.6331 1.1675 0.0000 C 0 0 1
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+ -1.1981 0.1736 0.0000 C 0 0 1
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+ 12 26 1 0
+ 13 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+585-79-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 1.7035 0.2098 -0.0034 C 0 0 0
+ 0.4534 -0.3795 -0.0033 C 0 0 0
+ 1.8185 1.5876 -0.0008 C 0 0 0
+ 2.9193 -0.6342 -0.0001 N 0 3 0
+ -0.6830 0.4094 -0.0006 C 0 0 0
+ 0.6833 2.3762 0.0019 C 0 0 0
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+ 2.8181 -1.8479 0.0028 O 0 5 0
+ -0.5675 1.7877 0.0019 C 0 0 0
+ -2.3937 -0.3963 0.0001 Br 0 0 0
+ 0.3673 -1.4128 0.0000 H 0 0 0
+ 2.7565 2.0294 0.0000 H 0 0 0
+ 0.7700 3.4094 0.0000 H 0 0 0
+ -1.4189 2.3794 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 2 0
+ 4 7 2 0
+ 4 8 1 0
+ 5 9 2 0
+ 5 10 1 0
+ 6 9 1 0
+ 2 11 1 0
+ 3 12 1 0
+ 6 13 1 0
+ 9 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+31551-45-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.7431 -0.7879 -0.0009 C 0 0 0
+ -0.7431 -0.7878 -0.0007 C 0 0 0
+ 1.1921 0.5434 -0.0005 C 0 0 0
+ 1.6688 -1.8215 0.0036 C 0 0 0
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+ -0.0002 2.6382 0.0012 O 0 0 0
+ 3.4665 -0.2287 -0.0005 C 0 0 0
+ -3.4664 -0.2286 -0.0007 C 0 0 0
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+ -4.9181 0.0605 -0.0001 N 0 3 0
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+ -5.7214 -0.8550 -0.0007 O 0 0 0
+ -5.3093 1.2140 0.0009 O 0 5 0
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+ -3.7163 -2.3157 0.0000 H 0 0 0
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+ 4 21 1 0
+ 6 22 1 0
+ 8 23 1 0
+ 9 24 1 0
+ 10 25 1 0
+ 11 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+15444-20-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 38 1 V2000
+ -0.2128 0.2674 0.0030 C 0 0 0
+ -0.0678 -1.1340 -0.0282 C 0 0 0
+ 0.9773 1.1338 0.0520 C 0 0 0
+ -1.4921 0.8198 -0.0188 C 0 0 0
+ 1.2032 -1.7461 -0.0139 C 0 0 0
+ -1.2219 -1.9572 -0.0758 C 0 0 0
+ 2.2646 0.5607 0.0677 C 0 0 0
+ 0.8428 2.5219 0.0828 C 0 0 0
+ -2.6231 -0.0095 -0.0714 C 0 0 0
+ -1.6450 2.1667 0.0113 O 0 0 0
+ 2.4141 -0.9027 0.0355 C 0 0 0
+ 1.3012 -3.0665 -0.0451 N 0 0 0
+ -2.4985 -1.3686 -0.0905 C 0 0 0
+ -1.0408 -3.3484 -0.1065 C 0 0 0
+ 3.3900 1.3878 0.1138 C 0 0 0
+ 1.9657 3.3200 0.1281 C 0 0 0
+ -3.8619 0.5491 -0.0915 O 0 0 0
+ -2.0361 2.5674 -1.3034 C 0 0 0
+ 3.5202 -1.4106 0.0490 O 0 0 0
+ 0.2444 -3.8532 -0.0899 C 0 0 0
+ 3.2332 2.7558 0.1435 C 0 0 0
+ -4.2134 0.8233 1.2662 C 0 0 0
+ -0.1080 2.9558 0.0000 H 0 0 0
+ -3.3521 -1.9717 0.0000 H 0 0 0
+ -1.8645 -3.9916 0.0000 H 0 0 0
+ 4.3479 0.9698 0.0000 H 0 0 0
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+ -1.2882 3.2974 0.0000 H 0 0 0
+ -2.7661 3.3153 0.0000 H 0 0 0
+ -2.7840 1.8374 0.0000 H 0 0 0
+ 0.3828 -4.8891 0.0000 H 0 0 0
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+ -3.5706 1.6473 0.0000 H 0 0 0
+ -5.0374 1.4661 0.0000 H 0 0 0
+ -4.8562 -0.0007 0.0000 H 0 0 0
+ 1 2 1 0
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+ 18 28 1 0
+ 18 29 1 0
+ 18 30 1 0
+ 20 31 1 0
+ 21 32 1 0
+ 22 33 1 0
+ 22 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3817-11-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 29 1 V2000
+ 0.6173 -0.6992 0.1291 N 0 0 0
+ -0.5700 -0.1023 0.7459 C 0 0 0
+ 1.5323 0.1337 -0.6553 C 0 0 0
+ 0.8599 -1.9570 0.2812 N 0 0 0
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+ -2.9852 0.4439 0.4134 C 0 0 0
+ 3.5685 1.5783 -0.5563 C 0 0 0
+ -4.1605 0.3668 -0.5632 C 0 0 0
+ 4.6490 2.1530 0.3619 C 0 0 0
+ -5.3186 0.9490 0.0384 O 0 0 0
+ 0.1036 0.5360 0.0000 H 0 0 0
+ -0.9416 0.7480 0.0000 H 0 0 0
+ 1.4874 1.0606 0.0000 H 0 0 0
+ 0.6747 0.4882 0.0000 H 0 0 0
+ -2.4188 -0.8177 0.0000 H 0 0 0
+ -1.3736 -1.0297 0.0000 H 0 0 0
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+ 12 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2431-96-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ 1.4409 0.4561 0.2508 C 0 0 0
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+ 14 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+77-78-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.0000 -0.3780 0.0000 S 0 0 0
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+ 7 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+86334-95-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 32 1 V2000
+ 0.7207 0.2063 0.3851 C 0 0 0
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+ 17 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4685-14-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 0.7420 -0.0002 -0.0018 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7241-98-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 42 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+26761-40-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 78 78 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99400-75-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 67 66 1 V2000
+ -12.8147 -1.9350 -0.6012 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17177-50-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.9852 -0.8127 -0.0009 C 0 0 0
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+ 7 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+140-11-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.8803 0.3068 0.2379 C 0 0 0
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+ 10 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+34244-14-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 29 1 V2000
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+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1953-54-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ 0.8265 0.7004 0.0026 C 0 0 0
+ 0.5256 -0.6732 -0.0002 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+111990-50-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+71712-70-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -1.0082 0.6114 -0.0057 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+116355-84-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+108107 1 V2000
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+ 49108 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+52645-53-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 48 1 V2000
+ 3.7667 0.2271 -0.0536 C 0 0 0
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+ -6.4763 1.9609 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 18 40 1 0
+ 20 41 1 0
+ 22 42 1 0
+ 23 43 1 0
+ 24 44 1 0
+ 25 45 1 0
+ 26 46 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+557-91-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.0000 -0.7895 0.4965 C 0 0 0
+ 0.0000 -2.1455 -0.2122 C 0 0 0
+ 1.6052 0.2206 -0.0214 Br 0 0 0
+ -1.6052 0.2206 -0.0214 Br 0 0 0
+ -1.2452 -1.4771 0.0000 H 0 0 0
+ -1.4224 -2.1455 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+94739-29-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 53 1 V2000
+ 0.5309 -0.7088 -0.6396 C 0 0 0
+ -0.9248 -0.3498 -0.7355 C 0 0 0
+ 1.1630 0.0553 0.4952 C 0 0 0
+ 0.7010 -2.1832 -0.4067 C 0 0 0
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+ -1.5614 -2.4100 0.2201 N 0 0 0
+ -3.3308 -0.7847 -0.4178 C 0 0 0
+ -1.5585 1.9434 -0.4724 O 0 0 0
+ -1.3745 1.0329 -2.4926 O 0 0 0
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+ -1.9534 3.0308 -1.3112 C 0 0 0
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+ -5.1878 -0.3154 1.0679 C 0 0 0
+ -3.3985 3.4207 -0.9940 C 0 0 0
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+ -6.3047 -0.9984 0.0000 H 0 0 0
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+ 28 49 1 0
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+ 29 51 1 0
+ 29 52 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+146795-34-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -0.6017 -0.3151 0.0569 C 0 0 0
+ -1.7070 0.6096 0.0270 C 0 0 0
+ 0.7922 0.1546 0.1044 C 0 0 0
+ -0.9086 -1.6601 0.0448 C 0 0 0
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+ 1.0320 1.3471 0.1192 O 0 0 0
+ -2.6395 -1.6719 -0.0054 S 0 0 0
+ -4.2465 0.7894 -0.0527 N 0 3 0
+ 3.1272 -0.2947 0.0435 C 0 0 0
+ -5.2846 0.1534 -0.0900 O 0 0 0
+ -4.2781 2.0070 -0.0457 O 0 5 0
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+ 3.4096 1.0649 0.0581 C 0 0 0
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+ 13 21 1 0
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+ 15 23 1 0
+ 16 24 1 0
+ 17 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+63019-40-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 34 1 V2000
+ 0.6214 0.7178 0.0021 C 0 0 0
+ -0.2818 -0.3620 0.0010 C 0 0 0
+ 2.0565 0.4281 0.0013 C 0 0 0
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+ -0.4934 -2.4803 0.0000 H 0 0 0
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+ -1.5033 3.3138 0.0000 H 0 0 0
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+ -4.7319 -1.5490 0.0000 H 0 0 0
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+ 18 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+93-05-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ 0.2411 0.0011 -0.0010 C 0 0 0
+ 1.6411 0.0000 -0.0009 N 0 0 0
+ -0.4534 -0.5653 -1.0614 C 0 0 0
+ -0.4529 0.5635 1.0624 C 0 0 0
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+ 12 27 1 0
+ 12 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+115-77-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ -1.2840 -0.8561 0.0000 C 0 0 0
+ -1.2483 0.0492 0.8833 C 0 0 0
+ 0.0492 1.2483 -0.8833 C 0 0 0
+ 1.2483 -0.0492 0.8833 C 0 0 0
+ -0.0492 -1.2483 -0.8833 C 0 0 0
+ -2.4141 0.0952 0.0583 O 0 0 0
+ 0.0952 2.4141 -0.0583 O 0 0 0
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+ 4 14 1 0
+ 4 15 1 0
+ 5 16 1 0
+ 5 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+156243-39-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -1.1820 1.0820 0.0038 C 0 0 0
+ -1.1769 -0.3330 0.0030 C 0 0 0
+ 0.0072 1.7958 0.0031 C 0 0 0
+ -2.4856 1.4737 -0.0003 N 0 0 0
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+ -0.0225 -2.5491 0.0011 C 0 0 0
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+ -0.0068 2.8359 0.0000 H 0 0 0
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+ -0.0387 -3.5892 0.0000 H 0 0 0
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+ -3.3760 -3.0706 0.0000 H 0 0 0
+ -2.0406 -2.4536 0.0000 H 0 0 0
+ -5.1359 1.3712 0.0000 H 0 0 0
+ -5.1834 -0.4299 0.0000 H 0 0 0
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+ 5.7339 -1.5738 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 17 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+15121-84-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.7051 0.4862 -0.0383 C 0 0 0
+ 0.2906 -0.8039 -0.3126 C 0 0 0
+ 2.0277 0.7351 0.2762 C 0 0 0
+ -0.2665 1.6018 -0.0872 N 0 3 0
+ 1.1991 -1.8448 -0.2725 C 0 0 0
+ -1.1514 -1.0752 -0.6559 C 0 0 0
+ 2.9364 -0.3062 0.3163 C 0 0 0
+ -0.8401 1.8645 -1.1291 O 0 0 0
+ -0.4924 2.2571 0.9143 O 0 5 0
+ 2.5221 -1.5960 0.0424 C 0 0 0
+ -1.9817 -1.1200 0.6285 C 0 0 0
+ -3.3491 -1.3772 0.3030 O 0 0 0
+ 2.3605 1.6952 0.0000 H 0 0 0
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+ -1.5710 -2.0007 0.0000 H 0 0 0
+ -0.5239 -1.8745 0.0000 H 0 0 0
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+ 6 16 1 0
+ 7 17 1 0
+ 10 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+892-17-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ 0.4446 0.3199 0.0021 C 0 0 0
+ -0.3039 -0.8789 0.0009 C 0 0 0
+ 1.9076 0.2365 0.0014 C 0 0 0
+ -0.2166 1.5518 -0.0019 C 0 0 0
+ -1.7035 -0.8225 0.0008 C 0 0 0
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+ -1.5750 1.5962 -0.0071 C 0 0 0
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+ -5.1149 -0.9422 0.0000 H 0 0 0
+ -4.4903 -2.2236 0.0000 H 0 0 0
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+ 17 31 1 0
+ 17 32 1 0
+ 18 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+591-35-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ 0.0001 -1.8055 -0.0021 C 0 0 0
+ -1.2009 -1.1109 -0.0015 C 0 0 0
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+ -0.0001 -4.2024 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
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+ 5 7 1 0
+ 5 8 1 0
+ 6 9 1 0
+ 6 7 2 0
+ 2 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 7 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7745-89-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ -2.6129 0.4308 -0.0646 C 0 0 0
+ -3.3277 -0.6081 0.5063 C 0 0 0
+ -1.3608 0.1969 -0.6006 C 0 0 0
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+ 10 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3179-47-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 41 1 V2000
+ 2.2094 -0.5686 0.0000 C 0 0 0
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+ 16 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5002-47-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 85 88 1 V2000
+ 4.3313 1.4386 0.0698 C 0 0 0
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+ 41 85 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+32861-85-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 0.8811 -0.7639 0.3760 C 0 0 0
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+ 13 25 1 0
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+ 18 27 1 0
+ 18 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+101-20-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -3.4336 -0.4615 0.3794 C 0 0 0
+ -4.2760 0.2306 -0.4751 C 0 0 0
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+ 16 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+65945-06-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 34 1 V2000
+ -0.0025 0.5836 0.0022 C 0 0 0
+ -0.8184 -0.5634 0.0010 C 0 0 0
+ 1.4511 0.4078 0.0016 C 0 0 0
+ -0.5818 1.8647 -0.0018 C 0 0 0
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+ 18 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+613-12-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.9228 0.5696 -0.0047 C 0 0 0
+ -0.8116 -0.8928 -0.0020 C 0 0 0
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+ -1.9424 -2.7076 0.0000 H 0 0 0
+ -4.0725 -1.6156 0.0000 H 0 0 0
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+ -4.2351 1.9342 0.0000 H 0 0 0
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+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+15972-60-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 38 1 V2000
+ -0.8751 -0.3699 -0.0533 C 0 0 0
+ 0.1872 0.4294 0.3832 N 0 0 0
+ -1.6648 0.0430 -1.1181 C 0 0 0
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+ -1.7007 2.3458 2.6833 C 0 0 0
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+ -2.1135 -3.3082 0.0000 H 0 0 0
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+ 16 33 1 0
+ 16 34 1 0
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+ 18 36 1 0
+ 18 37 1 0
+ 18 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+194-59-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ 0.7314 -0.6789 0.0020 C 0 0 0
+ -0.7319 -0.6790 0.0015 C 0 0 0
+ 1.7472 0.3676 0.0012 C 0 0 0
+ 1.1326 -2.0178 -0.0030 C 0 0 0
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+ -3.1126 -0.0085 0.0005 C 0 0 0
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+ 17 30 1 0
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+ 19 32 1 0
+ 20 33 1 0
+ 21 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78-94-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.4466 0.0240 -0.0014 C 0 0 0
+ -0.8382 0.7229 0.0010 C 0 0 0
+ 1.7322 0.8104 0.0002 C 0 0 0
+ 0.4774 -1.1889 0.0005 O 0 0 0
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+ 1 4 2 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1820-59-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 0.7417 -0.6935 -0.0176 C 0 0 0
+ -0.7418 -0.6935 0.0177 C 0 0 0
+ 1.4552 0.3503 0.5684 C 0 0 0
+ 1.4264 -1.7399 -0.6317 C 0 0 0
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+ 0.7347 1.4627 1.2277 N 0 3 0
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+ -2.8347 0.3455 -0.5322 C 0 0 0
+ -0.7347 1.4625 -1.2278 N 0 3 0
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+ -0.4829 1.4662 1.2583 O 0 5 0
+ -3.5094 -0.6934 0.0837 C 0 0 0
+ -1.3593 2.3744 -1.7394 O 0 0 0
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+ 4.9892 -0.6935 -0.1188 N 0 3 0
+ -4.9892 -0.6934 0.1189 N 0 3 0
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+ 5.6106 0.2200 0.3941 O 0 5 0
+ -5.5855 -1.6069 0.6606 O 0 0 0
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+ 12 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-40-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.5934 0.0051 0.1561 C 0 0 0
+ 0.1503 -1.1806 -0.4715 C 0 0 0
+ 0.1335 1.2938 -0.2344 C 0 0 0
+ -2.0057 0.0464 -0.3679 C 0 0 0
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+ 4 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 7 18 1 0
+ 7 19 1 0
+ 8 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+153-98-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -0.1524 -0.1850 0.1793 C 0 0 0
+ -0.8854 -1.3495 -0.1103 C 0 0 0
+ 1.2368 -0.6142 0.3580 C 0 0 0
+ -0.8015 1.0499 0.2464 C 0 0 0
+ 0.0056 -2.4020 -0.1049 N 0 0 0
+ -2.2555 -1.2594 -0.3329 C 0 0 0
+ 1.2638 -1.9440 0.1759 C 0 0 0
+ 2.4129 0.2696 0.6845 C 0 0 0
+ -2.1626 1.1177 0.0269 C 0 0 0
+ -2.8843 -0.0362 -0.2688 C 0 0 0
+ 3.0531 0.7665 -0.6133 C 0 0 0
+ -2.8000 2.3173 0.0908 O 0 0 0
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+ -0.2468 1.9185 0.0000 H 0 0 0
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+ 13 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+548-08-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 42 1 V2000
+ 0.4805 -0.0968 -0.0163 C 0 0 0
+ -0.6065 0.7753 -0.1026 C 0 0 0
+ 1.7772 0.4021 0.0934 C 0 0 0
+ 0.2399 -1.5593 -0.0489 C 0 0 0
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+ -0.3913 2.1377 -0.1051 C 0 0 0
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+ 1.2637 -2.4462 -0.3648 C 0 0 0
+ -2.1301 -1.0737 0.6050 C 0 0 0
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+ 21 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2381-39-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.4003 -0.0821 -0.0020 C 0 0 0
+ -1.7938 0.1063 -0.0014 C 0 0 0
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+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121-33-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 1.0778 -0.3411 -0.0030 C 0 0 0
+ -0.1639 -0.9439 -0.0030 C 0 0 0
+ 1.1782 1.0501 -0.0007 C 0 0 0
+ 2.2038 -1.1039 0.0004 O 0 0 0
+ -1.3210 -0.1552 -0.0006 C 0 0 0
+ 0.0309 1.8334 0.0017 C 0 0 0
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+ 1.7785 -2.4681 0.0034 C 0 0 0
+ -1.2118 1.2407 0.0018 C 0 0 0
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+ 10 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+26446-35-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 1.3362 -0.1283 -0.2604 C 0 0 0
+ 0.0035 0.5620 0.0367 C 0 0 0
+ 2.4867 0.8379 0.0290 C 0 0 0
+ 1.4675 -1.2865 0.5663 O 0 0 0
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+ -3.4911 -0.9148 -0.3328 C 0 0 0
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+ 8 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+22248-79-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ 0.3437 -0.6212 0.2866 C 0 0 0
+ -1.1064 -0.8105 0.5126 C 0 0 0
+ 1.0472 -1.5082 -0.5307 C 0 0 0
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+ -2.2017 1.0644 -0.4826 P 0 0 0
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+ -1.0083 1.7623 -1.3078 O 0 0 0
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+ 19 27 1 0
+ 19 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+101-39-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.7043 0.2446 -0.4192 C 0 0 0
+ -0.6733 0.5833 -0.8055 C 0 0 0
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+ 10 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+483-65-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ -4.5377 -1.5107 -0.0002 C 0 0 0
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+ 18 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6099-90-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 19 1 V2000
+ -3.5883 1.3324 0.1765 C 0 0 0
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+ 11 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2846-29-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 76 79 1 V2000
+ 1.2892 -0.5958 -0.3071 C 0 0 1
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+843-55-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 42 1 V2000
+ -4.1245 -2.7495 0.0222 O 0 0 0
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+ 20 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+90-65-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ 0.0070 -0.1631 -0.1823 C 0 0 0
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+ 11 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+513-88-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 1.0896 -0.7136 -0.1024 C 0 0 0
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+ 3 9 1 0
+ 3 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92072-10-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ -0.6940 0.7615 0.0275 C 0 0 0
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+ 24 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64314-52-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 64 68 1 V2000
+ 0.0926 -0.6107 0.1564 C 0 0 0
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+ 37 64 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4074-88-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ 3.7379 0.4630 -0.0581 C 0 0 0
+ 2.7052 -0.3789 0.1460 O 0 0 0
+ 4.2221 1.3117 1.0395 C 0 0 0
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+ 9 24 1 0
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+ 15 28 1 0
+ 15 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13048-33-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 33 1 V2000
+ 5.5352 -0.0583 -0.0009 C 0 0 0
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+ 16 33 1 0
+ 16 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+191-24-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 39 1 V2000
+ 0.7053 -0.8693 -0.0023 C 0 0 0
+ -0.7053 -0.8693 -0.0019 C 0 0 0
+ 1.4216 0.3469 -0.0016 C 0 0 0
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+ 21 33 1 0
+ 22 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+141-46-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.5918 -0.6248 -0.0757 C 0 0 0
+ -0.6474 0.0412 0.4644 C 0 0 0
+ 1.6758 0.3062 -0.0657 O 0 0 0
+ -1.6340 0.1318 -0.2261 O 0 0 0
+ -0.0177 -1.4861 0.0000 H 0 0 0
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+ -0.3433 1.0515 0.0000 H 0 0 0
+ 2.4762 0.9937 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 2 4 2 0
+ 1 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6623-66-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 0.0336 0.0007 0.1118 C 0 0 0
+ -1.2287 -0.7640 0.0888 C 0 0 0
+ -0.0251 1.3954 0.2622 C 0 0 0
+ 1.2657 -0.6337 -0.0177 C 0 0 0
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+ -3.2063 2.0951 -0.6602 O 0 0 0
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+ 16 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+68-12-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.5188 0.0014 -0.0018 N 0 0 0
+ -0.6539 -0.6628 -0.0012 C 0 0 0
+ 0.5309 1.4664 0.0003 C 0 0 0
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+ 2 6 1 0
+ 3 7 1 0
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+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+101489-25-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 46 1 V2000
+ 1.6918 0.2746 0.1237 C 0 0 0
+ 0.3481 0.0177 -0.1298 C 0 0 0
+ 2.4509 1.5806 0.2396 C 0 0 1
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+ -1.9593 -2.6928 -0.5819 O 0 0 0
+ -2.5788 1.9844 0.0663 C 0 0 0
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+ 26 41 1 0
+ 26 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6312-87-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 1.6962 0.0582 1.5704 O 0 0 0
+ 0.4877 -0.0769 0.9627 C 0 0 0
+ 2.6310 0.0833 0.5845 C 0 0 0
+ -0.0268 -1.3414 0.7158 C 0 0 0
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+ 16 28 1 0
+ 16 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+87625-62-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 58 61 1 V2000
+ 3.0244 -1.1390 -0.7134 C 0 0 0
+ 2.8491 -0.8814 0.7853 C 0 0 1
+ 4.3738 -0.8056 -1.3452 C 0 0 0
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+ -3.3163 0.9167 -0.3023 C 0 0 1
+ -3.5495 -1.5528 -0.0430 C 0 0 2
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+ 28 58 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7144-65-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ 0.9568 -1.0596 0.0688 C 0 0 0
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+ 16 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+77109-49-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 27 1 V2000
+ -2.3439 -0.1138 -0.4436 C 0 0 1
+ -3.3343 -1.2423 -0.3140 C 0 0 0
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+ 13 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78400-41-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 44 1 V2000
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+ 22 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+926-06-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.8788 0.0000 -0.0835 S 0 0 0
+ -0.3806 0.0003 0.7711 O 0 0 0
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+ 0.7962 -1.2438 -0.7657 O 0 0 0
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+ 8 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+28553-12-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 72 72 1 V2000
+ 0.7250 -3.1704 -0.1141 C 0 0 0
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+ 30 72 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+17455-13-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 42 1 V2000
+ -0.1979 -3.6252 -0.2275 C 0 0 0
+ -1.6148 -3.2545 0.2153 C 0 0 0
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+ 18 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99-97-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -0.6590 0.0001 -0.0012 C 0 0 0
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+ 7 19 1 0
+ 8 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5579-05-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ -2.8280 0.9424 0.1043 O 0 0 0
+ -3.6928 -0.0796 -0.0420 C 0 0 0
+ -1.4893 0.7086 0.0808 C 0 0 0
+ -5.0160 0.1312 0.1039 N 0 0 0
+ -3.2801 -1.1917 -0.3054 O 0 0 0
+ -0.6014 1.7378 0.3613 C 0 0 0
+ -1.0130 -0.5609 -0.2183 C 0 0 0
+ -5.9567 -0.9805 -0.0553 C 0 0 0
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+ -0.9453 2.6974 0.0000 H 0 0 0
+ -1.6646 -1.3447 0.0000 H 0 0 0
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+ 10 25 1 0
+ 13 26 1 0
+ 14 27 1 0
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+ 16 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+60032-80-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 47 1 V2000
+ 0.1566 0.1504 -0.0038 C 0 0 0
+ -1.2245 -0.0136 -0.0013 C 0 0 0
+ 0.5224 1.5549 0.0038 C 0 0 0
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+ 23 41 1 0
+ 24 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4176-53-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 1.0704 -0.3939 -0.0016 C 0 0 0
+ -0.3811 -0.6001 -0.0011 C 0 0 0
+ 1.5683 0.9286 -0.0008 C 0 0 0
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+ 10 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+61477-94-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 57 58 1 V2000
+ -2.1695 1.2944 -0.6405 C 0 0 0
+ -3.3217 2.2540 -0.4904 C 0 0 0
+ -1.0486 1.7077 0.2781 C 0 0 0
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+ -1.1753 -4.4592 -0.9669 C 0 0 2
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+ 26 57 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+84-69-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 42 1 V2000
+ 0.7011 -1.4262 -0.2679 C 0 0 0
+ -0.6494 -1.2462 0.0863 C 0 0 0
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+ 20 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5412-25-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ 0.0003 -0.3442 -0.9718 P 0 0 0
+ -1.3081 0.0888 -0.1395 O 0 0 0
+ 1.3087 -0.1507 -0.0539 O 0 0 0
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+ -2.4299 -0.1046 -1.0033 C 0 0 0
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+ 12 25 1 0
+ 12 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+620-88-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -0.2896 -1.0981 0.0063 C 0 0 0
+ -1.5556 -1.5920 0.0031 O 0 0 0
+ 0.3263 -0.7729 1.2061 C 0 0 0
+ 0.3914 -0.9235 -1.1902 C 0 0 0
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+ -2.7389 1.8437 -0.1749 C 0 0 0
+ 3.6664 0.4460 0.0164 N 0 3 0
+ -4.1017 1.6536 -0.0366 C 0 0 0
+ 4.2613 0.6036 -1.0347 O 0 0 0
+ 4.2060 0.7316 1.0704 O 0 5 0
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+ -2.3544 2.7994 0.0000 H 0 0 0
+ -4.7369 2.4646 0.0000 H 0 0 0
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+ 12 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+133591-38-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 1.3202 -0.4450 -0.0023 C 0 0 0
+ -0.0607 0.0720 -0.0014 C 0 0 0
+ 2.1644 0.6753 -0.0008 C 0 0 0
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+ 0.9584 -2.9321 0.0061 C 0 0 0
+ -1.1240 2.2367 0.0016 C 0 0 0
+ -2.4523 0.2366 0.0000 C 0 0 0
+ 4.0680 -0.7850 -0.0020 C 0 0 0
+ 4.4643 1.6825 0.0009 C 0 0 0
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+ -3.7838 -0.4101 -0.0004 N 0 3 0
+ -4.7924 0.2727 0.0011 O 0 0 0
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+ 15 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+39179-91-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -0.8291 -0.5088 -0.0032 C 0 0 0
+ -1.8715 -1.4273 -0.0012 C 0 0 0
+ -1.1069 0.8521 -0.0031 C 0 0 0
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+ -3.4526 0.3710 0.0011 C 0 0 0
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+ -4.8814 0.8501 0.0034 C 0 0 0
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+ -1.6665 -2.4489 0.0000 H 0 0 0
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+ -5.8693 1.1814 0.0000 H 0 0 0
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+ 9 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6610-08-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ -0.7417 0.6290 -0.0030 C 0 0 0
+ -0.9560 -0.7737 -0.0006 C 0 0 0
+ 0.5606 1.1398 -0.0028 C 0 0 0
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+ 9 18 1 0
+ 10 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112-52-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 37 1 V2000
+ -1.0150 -0.3459 -0.0038 C 0 0 0
+ -2.2835 0.5095 0.0056 C 0 0 0
+ 0.2144 0.5648 0.0062 C 0 0 0
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+ 12 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+147293-14-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 0.3657 -0.4040 -0.0014 C 0 0 0
+ -1.0928 -0.3719 -0.0005 C 0 0 0
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+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+56-55-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ -0.3227 -0.0711 -0.0019 C 0 0 0
+ -1.7574 -0.3907 -0.0015 C 0 0 0
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+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13114-72-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -0.0388 -0.3954 -0.0211 N 0 0 0
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+ 17 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50-18-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ -0.0769 1.0325 -0.1551 P 0 0 2
+ 0.0611 -0.5848 0.2895 N 0 0 0
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+ 12 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+142-62-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ 0.6778 -0.7444 0.0000 C 0 0 0
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+ 8 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+20562-02-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+134142 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+301-13-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 79 78 1 V2000
+ 0.1038 -0.2550 -0.4745 P 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+28149-15-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.3999 -0.6991 0.0096 C 0 0 0
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+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+76919-33-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ -1.7579 0.7600 0.0019 C 0 0 0
+ -1.8832 -0.6487 0.0095 C 0 0 0
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+ 13 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+59-31-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.2944 0.5863 -0.0029 C 0 0 0
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+ -1.3626 1.4998 0.0003 C 0 0 0
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+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106671-90-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -0.6273 0.2508 0.0379 C 0 0 0
+ -1.5245 -0.8976 -0.1209 C 0 0 0
+ 0.8500 0.2244 0.0332 C 0 0 0
+ -1.3995 1.3176 0.1806 N 0 0 0
+ -2.8328 -0.3698 -0.0477 N 0 0 0
+ -1.1841 -2.1514 -0.2941 N 0 0 0
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+ 13 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+129-00-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 29 1 V2000
+ 0.6524 0.0150 -0.0021 C 0 0 0
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+ 1.3952 1.2894 -0.0006 C 0 0 0
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+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6000-43-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 10 1 V2000
+ -3.0246 0.2082 -0.2076 C 0 0 0
+ -3.9316 -0.9947 -0.1698 C 0 0 0
+ -1.8792 0.1635 -0.9061 O 0 0 0
+ -3.3308 1.2146 0.3867 O 0 0 0
+ -5.1097 -0.6939 0.6547 N 0 0 0
+ 6.7275 -0.0813 0.1035 Cl 0 0 0
+ -4.2618 -1.8167 0.0000 H 0 0 0
+ -3.1603 -1.4303 0.0000 H 0 0 0
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+ 2 8 1 0
+ 3 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6098-44-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ -1.6280 0.4687 0.4170 C 0 0 0
+ -3.0946 0.2690 0.3152 C 0 0 0
+ -0.9825 -0.3636 -0.4945 C 0 0 0
+ -0.8712 1.3136 1.2330 C 0 0 0
+ -3.3661 -0.6878 -0.6595 C 0 0 0
+ -4.1525 0.8614 1.0072 C 0 0 0
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+ 0.5028 1.3160 1.1376 C 0 0 0
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+ 11 29 1 0
+ 13 30 1 0
+ 18 31 1 0
+ 18 32 1 0
+ 18 33 1 0
+ 20 34 1 0
+ 20 35 1 0
+ 20 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121-88-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.8035 0.1332 0.0035 C 0 0 0
+ 0.0626 -0.9448 0.0030 C 0 0 0
+ -0.3072 1.4236 0.0017 C 0 0 0
+ -2.2659 -0.0950 -0.0003 N 0 3 0
+ 1.4315 -0.7338 0.0008 C 0 0 0
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+ -3.0302 0.8533 0.0001 O 0 0 0
+ -2.7049 -1.2311 -0.0038 O 0 5 0
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+ -0.3129 -1.9115 0.0000 H 0 0 0
+ -0.9605 2.2291 0.0000 H 0 0 0
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+ 9 11 1 0
+ 6 9 1 0
+ 2 12 1 0
+ 3 13 1 0
+ 6 14 1 0
+ 10 15 1 0
+ 11 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+15950-66-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ 1.0571 0.0109 -0.0020 C 0 0 0
+ -0.2948 -0.2836 -0.0011 C 0 0 0
+ 1.4776 1.3335 -0.0013 C 0 0 0
+ 2.2260 -1.2726 0.0032 Cl 0 0 0
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+ 0.8550 3.3481 0.0000 H 0 0 0
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+ -1.5086 2.8266 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
+ 2 5 2 0
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+ 3 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+ 7 9 2 0
+ 7 11 1 0
+ 8 12 1 0
+ 9 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+873-75-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -2.3224 -0.2069 -0.2615 C 0 0 0
+ -1.5765 -1.3533 -0.0619 C 0 0 0
+ -1.6923 1.0196 -0.3625 C 0 0 0
+ -3.8226 -0.2946 -0.3751 C 0 0 0
+ -0.1999 -1.2740 0.0367 C 0 0 0
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+ -4.4250 0.4841 0.6606 O 0 0 0
+ 0.4309 -0.0473 -0.0644 C 0 0 0
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+ -2.0432 -2.2762 0.0000 H 0 0 0
+ -2.2566 1.8862 0.0000 H 0 0 0
+ -4.7500 -0.7522 0.0000 H 0 0 0
+ -3.5583 -1.2944 0.0000 H 0 0 0
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+ -5.0578 1.3021 0.0000 H 0 0 0
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+ 6 8 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+109-06-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.9336 -0.0423 0.0020 C 0 0 0
+ -0.2274 -1.2305 0.0013 C 0 0 0
+ -0.3041 1.1163 0.0011 N 0 0 0
+ -2.4403 -0.0713 -0.0025 C 0 0 0
+ 1.1584 -1.1928 -0.0004 C 0 0 0
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+ 6 7 2 0
+ 2 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13379-35-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ -1.0585 0.5630 0.1888 C 0 0 0
+ -1.0615 -0.8353 0.3202 C 0 0 0
+ 0.2349 1.2656 0.2998 C 0 0 0
+ -2.2404 1.2717 -0.0573 C 0 0 0
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+ -5.6035 -0.5089 -0.5823 C 0 0 0
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+ -4.3211 1.0967 0.0000 H 0 0 0
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+ -6.3468 0.2089 0.0000 H 0 0 0
+ -6.3213 -1.2522 0.0000 H 0 0 0
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+ 20 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+481-39-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ 0.6243 -0.7537 0.0021 C 0 0 0
+ -0.4418 0.1655 0.0013 C 0 0 0
+ 2.0142 -0.2501 0.0010 C 0 0 0
+ 0.3605 -2.1173 -0.0018 C 0 0 0
+ -0.1507 1.6107 -0.0007 C 0 0 0
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+ -0.9525 -2.5692 -0.0065 C 0 0 0
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+ -1.0612 2.4160 -0.0018 O 0 0 0
+ -2.0014 -1.6754 0.0032 C 0 0 0
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+ -1.1467 -3.5951 0.0000 H 0 0 0
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+ -2.9840 -2.0283 0.0000 H 0 0 0
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+ 4 14 1 0
+ 7 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+ 12 18 1 0
+ 13 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1447-88-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ -3.3693 -1.9931 -0.2575 O 0 0 0
+ -2.8126 -0.7576 -0.1654 C 0 0 0
+ -1.4210 -0.6123 -0.1245 C 0 0 0
+ -3.6177 0.3694 -0.1170 C 0 0 0
+ -0.8448 0.6667 -0.0290 C 0 0 0
+ -0.5286 -1.7826 -0.1801 C 0 0 0
+ -4.9722 0.2397 -0.1619 O 0 0 0
+ -3.0425 1.6351 -0.0220 C 0 0 0
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+ -0.9737 -2.9160 -0.2628 O 0 0 0
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+ -5.4201 0.1137 1.1893 C 0 0 0
+ -3.8390 2.7344 0.0250 O 0 0 0
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+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 22 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2589-39-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ -0.3167 -2.6321 0.0044 O 0 0 0
+ -0.4363 -1.4223 0.0046 C 0 0 0
+ 0.7599 -0.5626 0.0017 C 0 0 0
+ -1.7823 -0.8116 0.0015 C 0 0 0
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+ -1.9203 0.5876 0.0013 C 0 0 0
+ -2.9186 -1.6159 -0.0016 C 0 0 0
+ -0.7197 1.4496 0.0040 C 0 0 0
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+ -3.1915 1.1553 -0.0021 C 0 0 0
+ -4.1743 -1.0354 -0.0049 C 0 0 0
+ -0.8388 2.6595 0.0038 O 0 0 0
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+ -4.3099 0.3411 -0.0052 C 0 0 0
+ -2.8231 -2.6572 0.0000 H 0 0 0
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+ 13 22 1 0
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+ 17 25 1 0
+ 18 26 1 0
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+ 18 28 1 0
+ 19 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+79-44-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.0163 0.4551 -0.0022 C 0 0 0
+ -1.0766 -0.3336 -0.0004 N 0 0 0
+ -0.1066 1.6622 -0.0011 O 0 0 0
+ 1.6000 -0.2561 0.0010 Cl 0 0 0
+ -0.9281 -1.7911 -0.0018 C 0 0 0
+ -2.4130 0.2666 0.0030 C 0 0 0
+ -2.0212 -1.9025 0.0000 H 0 0 0
+ -0.8167 -2.8842 0.0000 H 0 0 0
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+ -3.4153 0.7168 0.0000 H 0 0 0
+ -2.8632 -0.7357 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
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+ 2 5 1 0
+ 2 6 1 0
+ 5 7 1 0
+ 5 8 1 0
+ 5 9 1 0
+ 6 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3544-23-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ -0.7677 -0.1433 -0.0009 C 0 0 0
+ -1.7833 0.8198 0.0003 C 0 0 0
+ 0.5407 0.2430 0.0004 N 0 0 0
+ -1.0971 -1.5025 0.0025 C 0 0 0
+ -3.1054 0.4241 -0.0010 C 0 0 0
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+ -2.4190 -1.8910 0.0070 C 0 0 0
+ -3.4275 -0.9347 -0.0035 C 0 0 0
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+ -4.7643 -1.3330 -0.0048 N 0 0 0
+ -3.4562 2.6359 0.0035 C 0 0 0
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+ 16 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6452-73-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 42 1 V2000
+ -1.3877 -0.7972 -0.0111 C 0 0 0
+ -2.7264 -0.4173 0.0206 C 0 0 0
+ -0.4100 0.1459 0.0523 O 0 0 0
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+ -4.0278 3.3549 0.2924 C 0 0 0
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+ 6.1092 -0.4605 1.4324 C 0 0 0
+ -0.0573 -2.4252 0.0000 H 0 0 0
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+ 16 35 1 0
+ 17 36 1 0
+ 18 37 1 0
+ 18 38 1 0
+ 18 39 1 0
+ 19 40 1 0
+ 19 41 1 0
+ 19 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+500-66-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ 0.2814 0.0014 -0.5675 C 0 0 0
+ 0.9321 -1.1965 -0.3428 C 0 0 0
+ 0.9346 1.1981 -0.3419 C 0 0 0
+ -1.1410 0.0029 -1.0653 C 0 0 0
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+ -4.5009 -0.0014 0.8153 C 0 0 0
+ -5.9450 0.0002 0.3099 C 0 0 0
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+ 10 22 1 0
+ 11 23 1 0
+ 11 24 1 0
+ 12 25 1 0
+ 12 26 1 0
+ 13 27 1 0
+ 13 28 1 0
+ 13 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+36840-85-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 30 1 V2000
+ 4.9083 -0.0585 -0.0010 C 0 0 0
+ 3.6840 0.5055 -0.0002 O 0 0 0
+ 6.1082 0.7899 -0.0001 C 0 0 0
+ 5.0198 -1.2687 0.0027 O 0 0 0
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+ -6.1081 0.7902 0.0011 C 0 0 0
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+ -0.7252 -1.1450 0.0000 H 0 0 0
+ 0.7252 -1.1451 0.0000 H 0 0 0
+ -0.5240 1.3630 0.0000 H 0 0 0
+ -1.9744 1.3631 0.0000 H 0 0 0
+ -3.2237 -1.1449 0.0000 H 0 0 0
+ -1.7733 -1.1450 0.0000 H 0 0 0
+ -6.0081 1.8746 0.0000 H 0 0 0
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+ 9 26 1 0
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+ 10 28 1 0
+ 13 29 1 0
+ 15 30 1 0
+ 15 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+67910-07-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -1.6868 0.6390 0.0127 C 0 0 0
+ -2.8565 -0.2580 -0.0008 C 0 0 0
+ -0.4134 0.0584 -0.1921 C 0 0 0
+ -2.1623 1.9287 0.2348 C 0 0 0
+ -4.0198 0.6079 0.2330 C 0 0 0
+ -2.6527 -1.5981 -0.2090 C 0 0 0
+ -0.3333 -1.2739 -0.3876 C 0 0 0
+ 0.8290 0.9112 -0.1923 C 0 0 0
+ -3.5307 1.9172 0.3618 C 0 0 0
+ -5.3638 0.2043 0.3057 C 0 0 0
+ -1.4140 -2.0622 -0.3936 O 0 0 0
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+ 4.4233 -0.2505 -0.7032 C 0 0 0
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+ 4.7717 -1.0895 1.6242 C 0 0 0
+ 6.7361 -0.6917 0.1325 C 0 0 0
+ -1.5776 2.7750 0.0000 H 0 0 0
+ -3.4515 -2.2462 0.0000 H 0 0 0
+ 0.5972 -1.7123 0.0000 H 0 0 0
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+ -4.1207 2.7598 0.0000 H 0 0 0
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+ 18 30 1 0
+ 18 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 19 34 1 0
+ 19 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17526-33-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ 0.1478 0.9432 -0.0895 C 0 0 0
+ -0.6657 -0.1505 -0.3336 C 0 0 0
+ 1.6113 0.8308 -0.1741 C 0 0 0
+ -0.4368 2.2409 0.2534 C 0 0 0
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+ -1.8169 2.3853 0.3362 C 0 0 0
+ 0.4468 3.3781 0.5058 C 0 0 0
+ -2.6422 1.2824 0.1032 C 0 0 0
+ -2.9127 -1.1040 -0.4880 C 0 0 0
+ 0.1892 -2.2436 0.5185 O 0 0 0
+ 1.7839 3.2423 0.4268 C 0 0 0
+ 3.8014 1.8594 0.0004 C 0 0 0
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+ -4.0455 1.3908 0.1840 C 0 0 0
+ -4.2575 -0.9329 -0.3936 C 0 0 0
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+ 18 34 1 0
+ 20 35 1 0
+ 21 36 1 0
+ 22 37 1 0
+ 22 38 1 0
+ 22 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57-71-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.2226 -0.2475 -0.0012 C 0 0 0
+ -1.1927 0.1437 -0.0004 C 0 0 0
+ 1.1455 0.6611 0.0000 N 0 0 0
+ 0.6012 -1.7061 0.0027 C 0 0 0
+ -1.5713 1.6024 0.0020 C 0 0 0
+ -2.0569 -0.7070 -0.0015 O 0 0 0
+ 2.5103 0.2839 -0.0008 O 0 0 0
+ -0.4457 -1.9778 0.0000 H 0 0 0
+ 0.8729 -2.7530 0.0000 H 0 0 0
+ 1.6481 -1.4344 0.0000 H 0 0 0
+ -0.5244 1.8741 0.0000 H 0 0 0
+ -1.8430 2.6493 0.0000 H 0 0 0
+ -2.6182 1.3307 0.0000 H 0 0 0
+ 3.5528 -0.0042 0.0000 H 0 0 0
+ 1 2 1 0
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+ 3 7 1 0
+ 4 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+ 7 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97-52-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 1.3705 -0.3560 -0.0028 C 0 0 0
+ 0.0348 -0.7225 -0.0024 C 0 0 0
+ 1.7191 0.9929 -0.0010 C 0 0 0
+ 2.3393 -1.3105 0.0006 O 0 0 0
+ -0.9492 0.2490 -0.0001 C 0 0 0
+ 0.7265 1.9620 0.0013 C 0 0 0
+ 3.0672 1.3692 -0.0009 N 0 0 0
+ 1.6735 -2.5749 0.0041 C 0 0 0
+ -0.6041 1.5878 0.0018 C 0 0 0
+ -2.3758 -0.1454 -0.0001 N 0 3 0
+ -3.2438 0.7089 0.0019 O 0 0 0
+ -2.6816 -1.3244 -0.0022 O 0 5 0
+ -0.2276 -1.7267 0.0000 H 0 0 0
+ 0.9829 2.9678 0.0000 H 0 0 0
+ 3.8087 0.6429 0.0000 H 0 0 0
+ 3.3254 2.3745 0.0000 H 0 0 0
+ 0.7551 -2.0913 0.0000 H 0 0 0
+ 1.1899 -3.4933 0.0000 H 0 0 0
+ 2.5919 -3.0585 0.0000 H 0 0 0
+ -1.3460 2.3137 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
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+ 3 7 1 0
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+ 2 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+67464-46-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 29 1 V2000
+ 0.7681 -1.9850 -0.3234 C 0 0 0
+ -0.7681 -1.9848 -0.3241 C 0 0 0
+ 1.4758 -0.6596 -0.1716 C 0 0 0
+ -0.0005 -2.2676 0.8961 N 0 0 0
+ -1.4758 -0.6593 -0.1722 C 0 0 0
+ 0.7417 0.5135 -0.0378 C 0 0 0
+ 2.8558 -0.6212 -0.1672 C 0 0 0
+ -0.7416 0.5135 -0.0370 C 0 0 0
+ -2.8558 -0.6209 -0.1680 C 0 0 0
+ 1.4165 1.7296 0.1012 C 0 0 0
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+ -1.4163 1.7295 0.1026 C 0 0 0
+ -3.5162 0.5863 -0.0294 C 0 0 0
+ 2.7947 1.7587 0.1050 C 0 0 0
+ -2.7945 1.7588 0.1056 C 0 0 0
+ 1.4480 -2.7659 0.0000 H 0 0 0
+ -1.4482 -2.7655 0.0000 H 0 0 0
+ -0.0008 -3.3030 0.0000 H 0 0 0
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+ -3.3961 -1.5041 0.0000 H 0 0 0
+ 0.8818 2.6163 0.0000 H 0 0 0
+ 4.5514 0.6124 0.0000 H 0 0 0
+ -0.8815 2.6161 0.0000 H 0 0 0
+ -4.5513 0.6128 0.0000 H 0 0 0
+ 3.2902 2.6678 0.0000 H 0 0 0
+ -3.2899 2.6680 0.0000 H 0 0 0
+ 1 2 1 0
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+ 7 19 1 0
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+ 10 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+41340-19-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 41 1 V2000
+ -1.2767 0.2799 -0.2679 C 0 0 0
+ 0.2203 0.1833 -0.1018 C 0 0 0
+ -1.7252 -0.8241 -1.0581 O 0 0 0
+ -1.9491 0.2339 1.1057 C 0 0 0
+ -1.6310 1.5915 -0.9715 C 0 0 0
+ 0.8934 -0.9781 -0.2897 C 0 0 0
+ 1.0981 1.1721 0.2412 N 0 0 0
+ -1.3118 -2.0335 -0.4236 C 0 0 0
+ -3.4252 -0.0167 0.9343 C 0 0 0
+ -1.6873 1.3604 -2.4829 C 0 0 0
+ 2.2906 -0.7086 -0.0560 C 0 0 0
+ 0.1896 -2.2583 -0.6662 C 0 0 0
+ 2.3686 0.6696 0.2788 C 0 0 0
+ 0.7328 2.5621 0.5251 C 0 0 0
+ -3.9898 -1.1032 1.4842 O 0 0 0
+ -4.1004 0.7605 0.3019 O 0 0 0
+ 3.4381 -1.5070 -0.1047 C 0 0 0
+ 3.5962 1.2603 0.5695 C 0 0 0
+ 4.6332 -0.8974 0.1853 C 0 0 0
+ 4.7138 0.4459 0.5144 C 0 0 0
+ -1.5312 1.1647 0.0000 H 0 0 0
+ -2.5735 1.0409 0.0000 H 0 0 0
+ -0.8005 2.1842 0.0000 H 0 0 0
+ -2.4760 2.1634 0.0000 H 0 0 0
+ -2.3174 -2.2062 0.0000 H 0 0 0
+ -1.3009 -3.0538 0.0000 H 0 0 0
+ -2.6787 1.6019 0.0000 H 0 0 0
+ -1.9288 0.3690 0.0000 H 0 0 0
+ -0.6959 1.1189 0.0000 H 0 0 0
+ -0.0792 -3.2426 0.0000 H 0 0 0
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+ -0.2540 2.3028 0.0000 H 0 0 0
+ -4.4603 -2.0086 0.0000 H 0 0 0
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+ 15 35 1 0
+ 17 36 1 0
+ 18 37 1 0
+ 19 38 1 0
+ 20 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+60-51-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 1.5200 -0.0260 0.0137 P 0 0 0
+ -0.3631 -0.6906 -0.6980 S 0 0 0
+ 1.7954 -0.6543 1.4702 O 0 0 0
+ 2.6754 -0.4998 -1.0024 O 0 0 0
+ 1.5190 1.8340 0.1296 S 0 0 0
+ -1.4631 0.3335 0.3177 C 0 0 0
+ 1.5658 -2.0607 1.3635 C 0 0 0
+ 3.8695 0.1847 -0.6182 C 0 0 0
+ -2.8973 0.0233 -0.0257 C 0 0 0
+ -3.8967 0.6684 0.6080 N 0 0 0
+ -3.1523 -0.8069 -0.8722 O 0 0 0
+ -5.2909 0.3669 0.2742 C 0 0 0
+ -0.5923 0.9531 0.0000 H 0 0 0
+ -1.8947 1.3112 0.0000 H 0 0 0
+ 0.5110 -1.8885 0.0000 H 0 0 0
+ 1.3936 -3.1155 0.0000 H 0 0 0
+ 2.6206 -2.2329 0.0000 H 0 0 0
+ 4.4010 -0.7425 0.0000 H 0 0 0
+ 4.7967 0.7162 0.0000 H 0 0 0
+ 3.3380 1.1119 0.0000 H 0 0 0
+ -3.7052 1.7199 0.0000 H 0 0 0
+ -5.5168 1.4115 0.0000 H 0 0 0
+ -6.3355 0.1410 0.0000 H 0 0 0
+ -5.0650 -0.6777 0.0000 H 0 0 0
+ 1 2 1 0
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+ 7 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+ 10 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+65847-03-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 44 1 V2000
+ 1.4903 -1.5296 0.6883 C 0 0 0
+ 2.0109 -2.1327 -0.5909 C 0 0 0
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+ 19 36 1 0
+ 21 37 1 0
+ 21 38 1 0
+ 21 39 1 0
+ 22 40 1 0
+ 24 41 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+611-22-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.4128 -0.0179 0.0020 C 0 0 0
+ 0.5773 -0.9925 0.0005 C 0 0 0
+ -0.0603 1.3256 0.0019 C 0 0 0
+ -1.7595 -0.3882 -0.0021 N 0 0 0
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+ 0.1997 -2.4514 0.0011 C 0 0 0
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+ -0.8003 2.0588 0.0000 H 0 0 0
+ -2.0225 -1.3962 0.0000 H 0 0 0
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+ 4 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+357-57-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 55 61 1 V2000
+ -0.2896 0.9987 -0.3411 C 0 0 2
+ -1.0226 -0.3248 -0.4041 C 0 0 2
+ 1.1543 0.6231 -0.1549 C 0 0 0
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+ -0.8314 3.1486 -1.3932 C 0 0 0
+ -2.6196 0.5324 1.3156 C 0 0 1
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+ 28 50 1 0
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+ 29 53 1 0
+ 29 54 1 0
+ 29 55 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+120-23-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -1.9764 0.6156 -0.0028 C 0 0 0
+ -2.2035 -0.7839 -0.0013 C 0 0 0
+ -0.6586 1.1004 -0.0026 C 0 0 0
+ -3.0756 1.4921 0.0014 C 0 0 0
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+ 10 22 1 0
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+ 12 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78448-08-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ 0.9922 0.7654 -0.0026 C 0 0 0
+ -0.4519 1.0024 -0.0003 C 0 0 0
+ 1.6050 2.0216 -0.0020 C 0 0 0
+ 1.8249 -0.4317 0.0002 C 0 0 0
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+ -0.6312 2.3884 0.0016 C 0 0 0
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+ 20 33 1 0
+ 21 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13284-42-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.7520 -1.0075 -0.0988 C 0 0 0
+ -0.5388 -1.1347 0.1979 C 0 0 0
+ 1.2912 0.3213 -0.5620 C 0 0 0
+ -1.4156 -0.0090 0.0770 C 0 0 0
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+ -2.1112 0.8840 -0.0190 N 0 0 0
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+ 3 5 1 0
+ 4 6 3 0
+ 1 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+110-26-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 2.1005 0.0916 0.0340 C 0 0 0
+ 0.9837 0.4835 0.6787 N 0 0 0
+ 3.0882 -0.7542 0.7215 C 0 0 0
+ 2.2892 0.4332 -1.1179 O 0 0 0
+ 0.0000 1.3260 -0.0061 C 0 0 0
+ 4.1902 -1.1410 0.0853 C 0 0 0
+ -0.9834 0.4767 -0.6829 N 0 0 0
+ -2.1000 0.0905 -0.0344 C 0 0 0
+ -3.0874 -0.7622 -0.7140 C 0 0 0
+ -2.2912 0.4470 1.1124 O 0 0 0
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+ 11 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-29-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -1.3161 -0.0268 0.0037 C 0 0 0
+ -0.8028 -1.3109 0.0031 C 0 0 0
+ -0.4631 1.0611 0.0028 C 0 0 0
+ -2.7811 0.1832 -0.0008 N 0 3 0
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+ 0.9050 0.8678 0.0012 C 0 0 0
+ -3.2343 1.3138 -0.0002 O 0 0 0
+ -3.5336 -0.7745 -0.0050 O 0 5 0
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+ -1.4446 -2.1254 0.0000 H 0 0 0
+ -0.8504 2.0231 0.0000 H 0 0 0
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+ 1.5445 1.6842 0.0000 H 0 0 0
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+ 4.7943 -0.4950 0.0000 H 0 0 0
+ 5.9257 0.4380 0.0000 H 0 0 0
+ 4.9927 1.5694 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
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+ 3 14 1 0
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+ 12 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5306-96-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 0.6904 -0.7173 -0.0014 C 0 0 0
+ -0.6904 -0.7173 -0.0008 C 0 0 0
+ 1.3848 0.4855 -0.0008 C 0 0 0
+ 1.4438 -2.0224 0.0036 C 0 0 0
+ -1.3848 0.4855 0.0004 C 0 0 0
+ -1.4439 -2.0224 -0.0019 C 0 0 0
+ 0.6906 1.6878 0.0004 C 0 0 0
+ 2.7848 0.4855 -0.0010 N 0 0 0
+ -0.6906 1.6878 0.0010 C 0 0 0
+ -2.7848 0.4855 0.0006 N 0 0 0
+ 0.5417 -2.5432 0.0000 H 0 0 0
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+ -2.3460 -1.5016 0.0000 H 0 0 0
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+ -1.2114 2.5899 0.0000 H 0 0 0
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+ 10 21 1 0
+ 10 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+24085-08-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 51 51 1 V2000
+ -3.0530 0.6922 -0.1790 C 0 0 0
+ -3.9349 1.0254 0.8566 C 0 0 0
+ -1.6033 0.7045 0.0553 C 0 0 0
+ -3.5585 0.3417 -1.4370 C 0 0 0
+ -5.2828 1.0133 0.6363 C 0 0 0
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+ -1.1679 1.0035 1.1472 O 0 0 0
+ -4.9188 0.3271 -1.6469 C 0 0 0
+ -5.7852 0.6709 -0.6146 C 0 0 0
+ -6.2292 1.3718 1.7529 C 0 0 0
+ 0.6903 0.1370 -0.5126 N 0 0 0
+ -7.1253 0.6613 -0.8254 O 0 0 0
+ -5.4810 1.6831 2.9299 O 0 0 0
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+ -3.7795 1.8983 0.0000 H 0 0 0
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+ 20 46 1 0
+ 21 47 1 0
+ 22 48 1 0
+ 23 49 1 0
+ 24 50 1 0
+ 25 51 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6638-64-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -0.2138 -0.6064 0.0185 C 0 0 0
+ -1.6809 -0.7677 0.0321 C 0 0 0
+ 0.3261 0.6738 0.2183 C 0 0 0
+ 0.6313 -1.6926 -0.1928 C 0 0 0
+ -2.4680 0.4053 -0.0099 C 0 0 0
+ -2.2976 -2.0096 0.0841 C 0 0 0
+ -0.4963 1.7335 0.4283 O 0 0 0
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+ 1.9974 -1.5043 -0.2034 C 0 0 0
+ -1.7609 1.6988 -0.0607 C 0 0 0
+ -3.8545 0.3114 -0.0013 C 0 0 0
+ -3.6766 -2.0843 0.0929 C 0 0 0
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+ -2.2892 2.6920 -0.5220 O 0 0 0
+ -4.4491 -0.9333 0.0498 C 0 0 0
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+ 12 15 1 0
+ 4 19 1 0
+ 6 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146795-40-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -1.0924 -0.0709 0.0641 C 0 0 0
+ -2.3004 0.7143 0.0215 C 0 0 0
+ 0.2351 0.5630 0.1072 C 0 0 0
+ -1.2360 -1.4430 0.0686 C 0 0 0
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+ -2.9528 -1.6627 0.0167 S 0 0 0
+ -4.8429 0.5876 -0.0633 N 0 3 0
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+ -5.7973 -0.1686 -0.0936 O 0 0 0
+ -5.0202 1.7926 -0.0719 O 0 5 0
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+ -2.2725 1.7512 0.0000 H 0 0 0
+ -0.4941 -2.1680 0.0000 H 0 0 0
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+ 17 18 2 0
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+ 4 20 1 0
+ 6 21 1 0
+ 14 22 1 0
+ 15 23 1 0
+ 17 24 1 0
+ 18 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+134514-27-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.7698 0.1510 0.0119 C 0 0 0
+ -0.3177 -1.1573 -0.0932 C 0 0 0
+ 0.1360 1.1908 0.0995 C 0 0 0
+ -2.2228 0.4327 0.0241 N 0 3 0
+ 1.0457 -1.4220 -0.1101 C 0 0 0
+ -1.2361 -2.2101 -0.1819 N 0 0 0
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+ -2.7005 1.2034 -0.7891 O 0 0 0
+ -2.9408 -0.1061 0.8473 O 0 5 0
+ 1.9522 -0.3822 -0.0225 C 0 0 0
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+ -0.2026 2.1732 0.0000 H 0 0 0
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+ -2.2558 -2.0101 0.0000 H 0 0 0
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+ 5 14 1 0
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+ 11 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6151-25-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 38 1 V2000
+ -2.7038 2.0130 -0.2990 C 0 0 0
+ -3.1672 1.0526 0.6170 C 0 0 0
+ -1.6609 1.6218 -1.2607 C 0 0 0
+ -3.2270 3.3128 -0.2831 C 0 0 0
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+ -4.1496 1.4018 1.5313 C 0 0 0
+ -1.1851 0.2863 -1.2008 C 0 0 0
+ -1.2219 2.4154 -2.0778 O 0 0 0
+ -4.2017 3.6430 0.6396 C 0 0 0
+ -2.7798 4.2406 -1.1669 O 0 0 0
+ -1.7008 -0.5677 -0.2727 C 0 0 0
+ -4.6664 2.6876 1.5375 C 0 0 0
+ -0.2214 -0.1379 -2.0629 O 0 0 0
+ -1.1953 -1.9520 -0.2233 C 0 0 0
+ -5.6283 3.0211 2.4356 O 0 0 0
+ -0.3026 -2.3365 0.7812 C 0 0 0
+ -1.6119 -2.8844 -1.1775 C 0 0 0
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+ -1.1382 -4.1779 -1.1296 C 0 0 0
+ -0.2474 -4.5579 -0.1354 C 0 0 0
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+ -4.5046 4.3681 0.0000 H 0 0 0
+ -2.4386 4.9485 0.0000 H 0 0 0
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+ 24 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+35282-72-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -1.9037 -0.5738 0.0524 C 0 0 0
+ -2.9347 -1.4652 0.3698 C 0 0 0
+ -2.2062 0.7531 -0.2715 C 0 0 0
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+ 18 34 1 0
+ 18 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111712-50-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.5318 0.1724 -0.9714 C 0 0 0
+ -0.9651 0.2182 -1.2843 C 0 0 0
+ 0.9644 1.5031 -0.3524 C 0 0 0
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+ -1.3976 -1.1125 -1.9033 C 0 0 0
+ -1.9724 0.5270 0.3755 Br 0 0 0
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+ 3 7 1 0
+ 1 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97284-34-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 29 1 V2000
+ 1.0620 0.0173 -0.0020 C 0 0 0
+ -0.3862 -0.2253 -0.0020 C 0 0 0
+ 1.5228 1.4186 -0.0010 C 0 0 0
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+ -2.1614 -1.8373 -0.0031 C 0 0 0
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+ -3.0374 -0.8048 0.0005 N 0 0 0
+ -3.6160 1.4072 0.0027 O 0 0 0
+ 0.7914 3.4972 0.0000 H 0 0 0
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+ -0.1587 -3.7051 0.0000 H 0 0 0
+ -2.5250 -2.8339 0.0000 H 0 0 0
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+ 15 25 1 0
+ 17 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+140695-21-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 58 59 1 V2000
+ 5.6338 0.8594 -0.6881 C 0 0 0
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+ -2.6632 -4.0506 0.2657 S 0 0 0
+ -4.8758 0.3688 0.1468 C 0 0 0
+ -1.7752 -5.6049 0.5591 C 0 0 0
+ -3.3937 -3.6402 1.4133 O 0 0 0
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+ -5.6160 3.8681 1.3531 C 0 0 0
+ -5.7963 4.5418 0.1540 C 0 0 0
+ -6.0892 5.8689 0.1564 O 0 0 0
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+ -4.6258 4.1097 0.0000 H 0 0 0
+ -6.3089 6.8642 0.0000 H 0 0 0
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+ 27 56 1 0
+ 28 57 1 0
+ 30 58 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+671-16-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 35 1 V2000
+ -0.7879 0.3500 -0.0905 C 0 0 0
+ -2.2321 0.5408 0.1618 C 0 0 0
+ 0.0832 1.4394 -0.0362 C 0 0 0
+ -0.2888 -0.9211 -0.3784 C 0 0 0
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+ -5.2136 -0.0171 -0.9603 C 0 0 0
+ -5.0857 -1.5997 0.9688 C 0 0 0
+ 3.3892 -0.2021 -0.8206 C 0 0 0
+ 4.0729 -0.4968 0.4458 N 0 0 0
+ 5.4811 -0.6725 0.1293 N 0 0 0
+ 6.2154 0.3457 0.8922 C 0 0 0
+ -0.2958 2.3885 0.0000 H 0 0 0
+ -0.9166 -1.7275 0.0000 H 0 0 0
+ -2.6879 -1.4608 0.0000 H 0 0 0
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+ 13 29 1 0
+ 13 30 1 0
+ 14 31 1 0
+ 15 32 1 0
+ 16 33 1 0
+ 16 34 1 0
+ 16 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+146177-57-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 0.5401 -0.5628 -0.0017 C 0 0 0
+ -0.9135 -0.7072 -0.0008 C 0 0 0
+ 1.0873 0.7230 -0.0014 C 0 0 0
+ 1.5685 -1.4413 0.0026 N 0 0 0
+ -1.7138 0.4626 0.0003 C 0 0 0
+ -1.4935 -1.9064 -0.0015 N 0 0 0
+ 0.2555 1.8454 -0.0003 C 0 0 0
+ 2.4613 0.5549 -0.0018 N 0 0 0
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+ -1.0964 1.7277 0.0010 C 0 0 0
+ -3.0458 0.3461 0.0010 N 0 0 0
+ -2.8062 -1.9961 -0.0012 C 0 0 0
+ 3.4667 1.6205 -0.0017 C 0 0 0
+ 3.9566 -1.3671 0.0028 N 0 0 0
+ -1.9495 2.9700 0.0017 C 0 0 0
+ -3.5962 -0.8477 0.0008 C 0 0 0
+ 0.6810 2.7905 0.0000 H 0 0 0
+ -3.2570 -2.9294 0.0000 H 0 0 0
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+ 13 20 1 0
+ 13 21 1 0
+ 14 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+ 15 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7258-52-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 34 1 V2000
+ -0.2391 -0.3196 0.0236 C 0 0 0
+ -1.3839 0.4842 0.0590 C 0 0 0
+ 1.1041 0.2677 0.0172 C 0 0 0
+ -0.3647 -1.7253 -0.0128 C 0 0 0
+ -2.6188 -0.0992 0.0646 C 0 0 0
+ -1.5212 1.9916 0.0944 C 0 0 0
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+ 1.2976 1.6499 0.0490 C 0 0 0
+ -1.6459 -2.2943 -0.0116 C 0 0 0
+ 0.7933 -2.5364 -0.0501 C 0 0 0
+ -2.7425 -1.4877 0.0356 C 0 0 0
+ -3.6932 0.9686 0.1043 C 0 0 0
+ -2.9821 2.2719 -0.3174 C 0 0 0
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+ -0.4697 1.9888 0.0000 H 0 0 0
+ -1.4203 3.0382 0.0000 H 0 0 0
+ 0.4703 2.2989 0.0000 H 0 0 0
+ -1.7594 -3.3396 0.0000 H 0 0 0
+ 0.6887 -3.5826 0.0000 H 0 0 0
+ -3.7009 -1.9202 0.0000 H 0 0 0
+ -4.5647 1.5569 0.0000 H 0 0 0
+ -4.3609 0.1563 0.0000 H 0 0 0
+ -2.6785 3.2786 0.0000 H 0 0 0
+ -3.9521 2.6776 0.0000 H 0 0 0
+ 2.8674 -2.6314 0.0000 H 0 0 0
+ 4.3537 -0.6735 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 12 24 1 0
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+ 13 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+87633-43-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 46 1 V2000
+ 1.9702 -0.1952 -0.0524 C 0 0 0
+ 0.8131 -0.9952 0.0427 C 0 0 0
+ 1.9879 1.2463 -0.2702 C 0 0 0
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+ 0.6915 1.9918 -0.4414 C 0 0 0
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+ 4.0641 0.4570 -0.0867 N 0 0 0
+ 3.4744 -2.0192 0.2566 C 0 0 0
+ -0.4448 1.2206 0.2466 C 0 0 1
+ -1.5458 -0.9005 -0.4437 C 0 0 0
+ 2.3395 -2.8187 0.3310 C 0 0 0
+ 5.5283 0.4632 -0.0378 C 0 0 0
+ -1.7088 1.8868 -0.0328 N 0 0 0
+ -2.8687 -0.1873 -0.5547 C 0 0 2
+ -2.8204 1.0297 0.3776 C 0 0 0
+ -1.7561 3.0789 0.8243 C 0 0 0
+ -3.9927 -1.1255 -0.1107 C 0 0 0
+ -5.2472 -0.4492 -0.2159 O 0 0 0
+ -6.2512 -1.3724 0.2104 C 0 0 0
+ 0.2303 -3.0058 0.0000 H 0 0 0
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+ -3.2505 1.9808 0.0000 H 0 0 0
+ -3.8450 0.8300 0.0000 H 0 0 0
+ -0.7131 3.1203 0.0000 H 0 0 0
+ -1.7975 4.1219 0.0000 H 0 0 0
+ -2.7991 3.0375 0.0000 H 0 0 0
+ -4.6004 -1.9742 0.0000 H 0 0 0
+ -3.2277 -1.8357 0.0000 H 0 0 0
+ -6.9577 -0.6040 0.0000 H 0 0 0
+ -7.0196 -2.0789 0.0000 H 0 0 0
+ -5.5447 -2.1408 0.0000 H 0 0 0
+ 1 2 2 0
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+ 21 41 1 0
+ 21 42 1 0
+ 21 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+29128-23-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -0.3022 0.0005 0.0038 C 0 0 0
+ 0.3964 -1.2048 -0.0073 C 0 0 0
+ 0.3976 1.2056 0.0127 C 0 0 0
+ -1.7861 0.0012 -0.0002 C 0 0 0
+ 1.7768 -1.1995 -0.0094 C 0 0 0
+ -0.3402 -2.4887 -0.0174 N 0 3 0
+ 1.7776 1.1991 0.0106 C 0 0 0
+ -0.3378 2.4901 0.0241 N 0 3 0
+ -2.4822 0.0590 -1.2060 C 0 0 0
+ -2.4884 -0.0618 1.2014 C 0 0 0
+ 2.4662 -0.0007 -0.0004 C 0 0 0
+ 0.2664 -3.5397 0.0876 O 0 0 0
+ -1.5529 -2.4942 -0.1307 O 0 5 0
+ 0.2693 3.5405 -0.0835 O 0 0 0
+ -1.5502 2.4967 0.1409 O 0 5 0
+ -3.8622 0.0594 -1.2038 C 0 0 0
+ -3.8688 -0.0608 1.1919 C 0 0 0
+ 3.9464 -0.0013 -0.0027 N 0 3 0
+ -4.5546 0.0025 -0.0074 C 0 0 0
+ 4.5559 1.0532 0.0052 O 0 0 0
+ 4.5550 -1.0564 -0.0124 O 0 5 0
+ 2.2968 -2.0944 0.0000 H 0 0 0
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+ -2.4392 1.0931 0.0000 H 0 0 0
+ -2.4425 -1.0958 0.0000 H 0 0 0
+ -3.9045 1.0935 0.0000 H 0 0 0
+ -3.9168 -1.0947 0.0000 H 0 0 0
+ -5.5896 0.0077 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 3 8 1 0
+ 4 9 1 0
+ 4 10 2 0
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+ 6 12 2 0
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+ 17 19 2 0
+ 5 22 1 0
+ 7 23 1 0
+ 9 24 1 0
+ 10 25 1 0
+ 16 26 1 0
+ 17 27 1 0
+ 19 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+260-94-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ -1.1963 0.7650 -0.0029 C 0 0 0
+ -1.1588 -0.7008 -0.0009 C 0 0 0
+ -0.0001 1.4865 -0.0030 C 0 0 0
+ -2.4456 1.4181 0.0010 C 0 0 0
+ -0.0001 -1.3504 0.0006 N 0 0 0
+ -2.3832 -1.4033 -0.0009 C 0 0 0
+ 1.1965 0.7650 -0.0010 C 0 0 0
+ -3.5859 0.6800 0.0066 C 0 0 0
+ 1.1590 -0.7008 0.0002 C 0 0 0
+ -3.5530 -0.7145 -0.0029 C 0 0 0
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+ 3.5532 -0.7143 0.0004 C 0 0 0
+ -0.0002 2.5334 0.0000 H 0 0 0
+ -2.4941 2.4639 0.0000 H 0 0 0
+ -2.3891 -2.4502 0.0000 H 0 0 0
+ -4.5114 1.1694 0.0000 H 0 0 0
+ -4.4557 -1.2448 0.0000 H 0 0 0
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+ 4 16 1 0
+ 6 17 1 0
+ 8 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+74011-58-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 42 1 V2000
+ 0.3311 0.3391 -0.0923 C 0 0 0
+ 0.9549 -0.9157 0.0188 C 0 0 0
+ 1.0922 1.4809 -0.1920 N 0 0 0
+ -0.9945 0.4152 -0.0948 N 0 0 0
+ 2.4243 -0.9808 0.0262 C 0 0 0
+ 0.1758 -2.0751 0.1205 C 0 0 0
+ 2.4322 1.4650 -0.1888 C 0 0 0
+ 0.4075 2.7710 -0.3064 C 0 0 0
+ -1.7501 -0.6654 0.0051 C 0 0 0
+ 3.1539 0.2941 -0.0852 C 0 0 0
+ 3.0130 -2.0439 0.1208 O 0 0 0
+ -1.1871 -1.9418 0.1077 C 0 0 0
+ 0.1676 3.3466 1.0907 C 0 0 0
+ -3.1291 -0.5314 -0.0025 N 0 0 0
+ 4.6234 0.3180 -0.0861 C 0 0 0
+ -1.9801 -3.0314 0.2033 F 0 0 0
+ -3.4788 0.1610 -1.2488 C 0 0 0
+ -3.4708 0.3762 1.0997 C 0 0 0
+ 5.3163 -0.8339 0.0156 O 0 0 0
+ 5.2141 1.3764 -0.1786 O 0 0 0
+ -4.9794 0.4541 -1.2706 C 0 0 0
+ -4.9714 0.6693 1.0780 C 0 0 0
+ -5.3211 1.3617 -0.1684 N 0 0 0
+ 0.6140 -3.0040 0.0000 H 0 0 0
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+ -0.1642 1.9177 0.0000 H 0 0 0
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+ -4.9882 -0.5729 0.0000 H 0 0 0
+ -5.9672 0.4177 0.0000 H 0 0 0
+ -4.9434 -0.3574 0.0000 H 0 0 0
+ -5.7341 2.3020 0.0000 H 0 0 0
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+ 19 35 1 0
+ 21 36 1 0
+ 21 37 1 0
+ 22 38 1 0
+ 22 39 1 0
+ 23 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+58337-49-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 24 1 V2000
+ 1.5667 -0.4780 0.2854 C 0 0 2
+ 0.1274 -0.9064 -0.0073 C 0 0 0
+ 1.9050 0.6888 -0.5333 N 0 0 0
+ 2.5046 -1.6110 -0.0429 C 0 0 0
+ -1.0015 0.4574 0.3879 S 0 0 0
+ 2.7956 1.5938 -0.0813 C 0 0 0
+ 3.7564 -1.3493 -0.4507 O 0 0 0
+ 2.1298 -2.7549 0.0610 O 0 0 0
+ -2.5871 -0.3110 -0.0436 C 0 0 0
+ 3.1436 2.7941 -0.9235 C 0 0 0
+ 3.3169 1.4423 1.0032 O 0 0 0
+ -3.7221 0.6819 0.2147 C 0 0 0
+ -5.2980 -0.0819 -0.2142 Cl 0 0 0
+ 2.5763 -0.2685 0.0000 H 0 0 0
+ -0.7477 -1.4518 0.0000 H 0 0 0
+ 0.5510 -1.8465 0.0000 H 0 0 0
+ 1.0152 1.2099 0.0000 H 0 0 0
+ 4.7657 -1.1383 0.0000 H 0 0 0
+ -3.3634 -0.9897 0.0000 H 0 0 0
+ -2.0178 -1.1707 0.0000 H 0 0 0
+ 4.1340 2.5070 0.0000 H 0 0 0
+ 3.4307 3.7845 0.0000 H 0 0 0
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+ -2.9459 1.3606 0.0000 H 0 0 0
+ -4.2914 1.5416 0.0000 H 0 0 0
+ 1 2 1 0
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+ 9 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+ 12 24 1 0
+ 12 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98-87-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.5134 0.0049 0.2826 C 0 0 0
+ 1.4516 0.0104 1.2980 C 0 0 0
+ 0.9235 -0.0037 -1.0373 C 0 0 0
+ -0.9566 0.0020 0.6148 C 0 0 0
+ 2.7997 0.0073 0.9933 C 0 0 0
+ 2.2720 -0.0069 -1.3421 C 0 0 0
+ -1.7340 1.4700 -0.0861 Cl 0 0 0
+ -1.7262 -1.4742 -0.0774 Cl 0 0 0
+ 3.2100 -0.0014 -0.3270 C 0 0 0
+ 1.4498 1.0215 0.0000 H 0 0 0
+ 0.9117 -1.0147 0.0000 H 0 0 0
+ -1.9677 -0.0013 0.0000 H 0 0 0
+ 2.8116 1.0183 0.0000 H 0 0 0
+ 2.2738 -1.0180 0.0000 H 0 0 0
+ 4.2210 -0.0092 0.0000 H 0 0 0
+ 1 2 1 0
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+ 5 9 1 0
+ 6 9 2 0
+ 2 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1204-68-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ 0.7312 -0.4369 -0.0148 C 0 0 0
+ -0.4845 0.2508 -0.0280 N 0 0 0
+ 1.1812 -1.0328 1.1568 C 0 0 0
+ 1.4901 -0.5313 -1.1741 C 0 0 0
+ -1.6881 -0.3993 -0.5524 C 0 0 0
+ -0.5560 1.6221 0.4825 C 0 0 0
+ 2.3833 -1.7123 1.1663 C 0 0 0
+ 2.6916 -1.2124 -1.1576 C 0 0 0
+ -2.3134 -1.2709 0.5385 C 0 0 0
+ 0.1306 2.5696 -0.5032 C 0 0 0
+ 3.1390 -1.7999 0.0113 C 0 0 0
+ -3.7947 -2.0710 -0.1069 Cl 0 0 0
+ 0.0426 4.2573 0.1251 Cl 0 0 0
+ 4.4507 -2.5418 0.0256 C 0 0 0
+ 0.5040 -1.8061 0.0000 H 0 0 0
+ 1.8132 0.4445 0.0000 H 0 0 0
+ -1.8139 0.6209 0.0000 H 0 0 0
+ -2.6841 -0.1452 0.0000 H 0 0 0
+ -1.1752 2.4426 0.0000 H 0 0 0
+ -1.5218 1.2703 0.0000 H 0 0 0
+ 2.0649 -2.6897 0.0000 H 0 0 0
+ 3.3677 -0.4381 0.0000 H 0 0 0
+ -2.1876 -2.2911 0.0000 H 0 0 0
+ -1.3174 -1.5250 0.0000 H 0 0 0
+ 0.7498 1.7491 0.0000 H 0 0 0
+ 1.0964 2.9214 0.0000 H 0 0 0
+ 3.9446 -3.4365 0.0000 H 0 0 0
+ 5.3454 -3.0479 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 9 24 1 0
+ 10 25 1 0
+ 10 26 1 0
+ 14 27 1 0
+ 14 28 1 0
+ 14 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7297-53-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 1.4885 -0.5797 0.0073 C 0 0 0
+ 2.4754 -1.5691 0.0081 C 0 0 0
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+ 16 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106323-85-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 1.2256 -0.3134 0.4093 C 0 0 0
+ -0.2478 -0.2028 0.5465 C 0 0 0
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+ 11 15 1 0
+ 4 25 1 0
+ 5 26 1 0
+ 6 27 1 0
+ 7 28 1 0
+ 9 29 1 0
+ 11 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1085-98-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ -0.4400 -0.1042 -0.3465 N 0 0 0
+ -0.9910 1.1741 -0.2318 C 0 0 0
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+ 14 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+924-16-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ -0.0696 -0.5874 0.1307 N 0 0 0
+ -1.1627 0.1614 0.7558 C 0 0 0
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+ 11 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+14308-65-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -0.1914 0.0759 -0.0035 C 0 0 0
+ -1.3331 -0.6434 -0.0028 O 0 0 0
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+ -3.8060 -0.2242 0.0010 N 0 3 0
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+ -4.6847 0.6192 0.0037 O 0 0 0
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+ 14 21 1 0
+ 14 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111-42-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.0000 0.0424 0.0000 N 0 0 0
+ -1.1403 0.9193 -0.2978 C 0 0 0
+ 1.1403 0.9193 0.2978 C 0 0 0
+ -2.3693 0.0664 -0.6187 C 0 0 0
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+ 6 17 1 0
+ 7 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+51264-14-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 50 1 V2000
+ -2.1813 -0.1723 0.5771 C 0 0 0
+ -2.9065 -1.0359 -0.2687 C 0 0 0
+ -2.5427 1.1899 0.5899 C 0 0 0
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+ 26 47 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+111380-08-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ 0.3324 -0.6257 0.0848 C 0 0 0
+ -1.1147 -0.3359 0.0710 C 0 0 0
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+ 14 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2815-45-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 2.3032 0.0000 -0.0638 C 0 0 0
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+ 11 31 1 0
+ 11 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+138835-36-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 37 1 V2000
+ 0.5438 0.0615 -0.0020 C 0 0 0
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+ -2.4395 3.5035 0.0000 H 0 0 0
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+ -4.3164 1.9813 0.0000 H 0 0 0
+ 4.4827 -2.6869 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 12 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 16 29 1 0
+ 17 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+ 23 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+76-38-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.7891 -0.2468 0.0457 C 0 0 0
+ -0.6053 0.0665 0.5918 C 0 0 0
+ 1.7166 0.7327 0.5175 O 0 0 0
+ 1.1872 -1.5147 0.4830 F 0 0 0
+ 0.7582 -0.2243 -1.3528 F 0 0 0
+ -1.1183 1.7005 0.0281 Cl 0 0 0
+ -1.7755 -1.1693 -0.0034 Cl 0 0 0
+ 2.9932 0.3871 -0.0237 C 0 0 0
+ -0.3104 -0.9013 0.0000 H 0 0 0
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+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 2 9 1 0
+ 8 10 1 0
+ 8 11 1 0
+ 8 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+39653-72-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 23 1 V2000
+ 0.5971 -0.0077 -0.0017 C 0 0 0
+ -0.7226 -0.6368 -0.0013 C 0 0 0
+ 0.4083 1.4420 0.0001 C 0 0 0
+ 1.7298 -0.6239 0.0015 C 0 0 0
+ -1.6784 0.4772 0.0003 C 0 0 0
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+ -1.0462 1.6393 0.0012 C 0 0 0
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+ -3.1024 0.3265 0.0006 C 0 0 0
+ 0.5261 -2.7010 -0.0033 C 0 0 0
+ 2.8198 1.5150 -0.0021 C 0 0 0
+ -4.2321 0.2070 0.0007 N 0 0 0
+ -1.6940 -2.4810 0.0000 H 0 0 0
+ -1.5366 2.6074 0.0000 H 0 0 0
+ 1.4290 3.2595 0.0000 H 0 0 0
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+ 10 13 2 0
+ 6 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 12 20 1 0
+ 13 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+773-76-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.3383 1.1836 -0.0022 C 0 0 0
+ -1.1722 0.0381 -0.0018 C 0 0 0
+ 1.0614 1.0125 -0.0014 C 0 0 0
+ -0.8832 2.4035 0.0021 N 0 0 0
+ -0.5958 -1.2436 -0.0001 C 0 0 0
+ -2.5686 0.2118 -0.0027 C 0 0 0
+ 1.5900 -0.2583 -0.0002 C 0 0 0
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+ -2.1838 2.5692 0.0068 C 0 0 0
+ 0.7599 -1.3776 0.0011 C 0 0 0
+ -1.6093 -2.6531 0.0009 Cl 0 0 0
+ -3.0600 1.4865 -0.0038 C 0 0 0
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+ -3.2120 -0.6115 0.0000 H 0 0 0
+ 2.5145 2.9276 0.0000 H 0 0 0
+ -2.5732 3.5388 0.0000 H 0 0 0
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+ 2 6 2 0
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+ 4 9 1 0
+ 5 10 2 0
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+ 7 13 1 0
+ 7 10 1 0
+ 9 12 2 0
+ 6 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+ 12 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+110-62-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.6930 -0.2824 -0.1926 C 0 0 0
+ -0.5166 0.6479 -0.0821 C 0 0 0
+ 1.9629 0.4860 0.1785 C 0 0 0
+ -1.7675 -0.1089 -0.4476 C 0 0 0
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+ -2.6605 -0.2239 0.3572 O 0 0 0
+ -0.0893 -1.0744 0.0000 H 0 0 0
+ 1.3824 -1.1565 0.0000 H 0 0 0
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+ -1.2060 1.5220 0.0000 H 0 0 0
+ 2.7452 1.2780 0.0000 H 0 0 0
+ 1.2735 1.3600 0.0000 H 0 0 0
+ -1.4004 -1.1598 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 3 5 1 0
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+ 1 8 1 0
+ 2 9 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 3 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+23043-62-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.8913 0.3828 0.0039 C 0 0 0
+ -0.7463 -1.0285 0.0025 C 0 0 0
+ 0.2515 1.2086 0.0031 C 0 0 0
+ -2.1782 0.9503 0.0003 C 0 0 0
+ 0.4584 -1.6007 0.0003 N 0 0 0
+ -1.9057 -1.8335 0.0028 C 0 0 0
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+ -3.2763 0.1381 -0.0046 C 0 0 0
+ 1.5762 -0.8807 -0.0001 C 0 0 0
+ -3.1340 -1.2555 0.0045 C 0 0 0
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+ -4.5553 0.7033 -0.0078 N 0 0 0
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+ 3.9640 -0.7249 -0.0030 C 0 0 0
+ -2.2942 1.9936 0.0000 H 0 0 0
+ -1.8181 -2.8795 0.0000 H 0 0 0
+ 1.0011 3.1815 0.0000 H 0 0 0
+ -0.8109 3.0322 0.0000 H 0 0 0
+ -3.9905 -1.8623 0.0000 H 0 0 0
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+ -4.6679 1.7469 0.0000 H 0 0 0
+ -5.4028 0.0840 0.0000 H 0 0 0
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+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-65-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.3983 -0.2946 0.0023 C 0 0 0
+ 0.5618 -1.2983 0.0012 C 0 0 0
+ -0.0055 1.0380 0.0015 C 0 0 0
+ -1.7555 -0.6243 -0.0017 N 0 0 0
+ 1.9031 -0.9688 -0.0007 C 0 0 0
+ 1.3372 1.3604 -0.0003 C 0 0 0
+ -2.7330 0.4002 -0.0005 O 0 0 0
+ 2.2906 0.3584 -0.0014 C 0 0 0
+ 0.2712 -2.2964 0.0000 H 0 0 0
+ -0.7216 1.7916 0.0000 H 0 0 0
+ -2.0480 -1.6218 0.0000 H 0 0 0
+ 2.6221 -1.7196 0.0000 H 0 0 0
+ 1.6318 2.3573 0.0000 H 0 0 0
+ -3.4506 1.1523 0.0000 H 0 0 0
+ 3.3008 0.6037 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
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+ 2 5 1 0
+ 3 6 2 0
+ 4 7 1 0
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+ 6 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+612-57-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -3.2480 0.3517 -0.0008 Cl 0 0 0
+ -1.5611 -0.0580 -0.0011 C 0 0 0
+ -0.6279 0.9347 0.0007 C 0 0 0
+ -1.1784 -1.3992 0.0027 C 0 0 0
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+ -1.9125 -2.1436 0.0000 H 0 0 0
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+ 6 14 1 0
+ 8 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+191-30-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 43 1 V2000
+ 0.2341 0.9107 0.0021 C 0 0 0
+ -0.6608 -0.1674 0.0010 C 0 0 0
+ 1.6328 0.6982 0.0012 C 0 0 0
+ -0.2830 2.2814 -0.0020 C 0 0 0
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+ -2.0528 0.0825 0.0011 C 0 0 0
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+ -2.9661 -0.9843 -0.0008 C 0 0 0
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+ -3.9323 1.6350 0.0020 C 0 0 0
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+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+ 23 37 1 0
+ 24 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+14901-07-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 34 1 V2000
+ 0.6175 0.1251 0.1808 C 0 0 0
+ 1.4173 -1.1288 -0.0219 C 0 0 0
+ 1.1197 1.3422 0.0648 C 0 0 0
+ -0.7976 -0.0071 0.5199 C 0 0 0
+ 2.7116 -0.8120 -0.7738 C 0 0 0
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+ 11 30 1 0
+ 11 31 1 0
+ 13 32 1 0
+ 13 33 1 0
+ 13 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97461-38-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ -1.2385 0.0627 0.0610 C 0 0 0
+ -2.3839 -0.6448 -0.0322 O 0 0 0
+ -1.5741 1.3985 0.1476 C 0 0 0
+ 0.0724 -0.4705 0.0739 C 0 0 0
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+ -2.9747 1.4619 0.1022 C 0 0 0
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+ -4.8525 -0.2054 -0.0876 N 0 3 0
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+ -5.7255 0.6434 -0.0563 O 0 0 0
+ -5.1507 -1.3823 -0.1848 O 0 5 0
+ 3.5142 0.6531 0.2839 O 0 0 0
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+ 5.6761 0.2815 -0.7302 C 0 0 0
+ 5.3211 -0.0666 1.7183 C 0 0 0
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+ -0.9353 2.1806 0.0000 H 0 0 0
+ 0.2102 -1.4709 0.0000 H 0 0 0
+ -3.5372 2.3006 0.0000 H 0 0 0
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+ 4.4513 -1.1599 0.0000 H 0 0 0
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+ 17 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1300-72-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ -0.1808 -1.6416 -0.0897 S 0 0 0
+ -1.4006 -0.3820 0.0837 C 0 0 0
+ 0.7295 -1.4479 0.9841 O 0 0 0
+ -0.8978 -2.8395 -0.3543 O 0 0 0
+ 0.6058 -1.3417 -1.3578 O 0 0 0
+ -1.2239 0.8412 -0.5352 C 0 0 0
+ -2.5373 -0.6191 0.8342 C 0 0 0
+ -2.1810 1.8295 -0.3990 C 0 0 0
+ -3.4942 0.3689 0.9702 C 0 0 0
+ -3.3146 1.5944 0.3559 C 0 0 0
+ -1.9885 3.1630 -1.0742 C 0 0 0
+ -4.3582 2.6716 0.5038 C 0 0 0
+ 10.6560 1.2610 0.2455 Na 0 3 0
+ -0.3013 1.1397 0.0000 H 0 0 0
+ -2.8219 -1.5461 0.0000 H 0 0 0
+ -4.4171 0.0713 0.0000 H 0 0 0
+ -1.0287 3.0245 0.0000 H 0 0 0
+ -1.8500 4.1228 0.0000 H 0 0 0
+ -2.9483 3.3015 0.0000 H 0 0 0
+ -3.6617 3.3463 0.0000 H 0 0 0
+ -5.0329 3.3681 0.0000 H 0 0 0
+ -5.0547 1.9969 0.0000 H 0 0 0
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+ 9 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+ 5 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+59652-29-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 44 1 V2000
+ -0.5401 -1.9953 -0.0449 C 0 0 0
+ -1.2438 -2.4107 1.0979 C 0 0 0
+ 0.7202 -2.5242 -0.2950 C 0 0 0
+ -1.3144 -1.0986 -0.6881 O 0 0 0
+ -2.5135 -1.6750 1.0653 C 0 0 0
+ -0.6793 -3.3429 1.9672 C 0 0 0
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+ -2.4731 -0.9086 -0.0331 C 0 0 0
+ 0.5623 -3.8512 1.7028 C 0 0 0
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+ -4.1234 3.6236 0.3257 C 0 0 0
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+ 19 43 1 0
+ 20 44 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7149-26-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 43 1 V2000
+ -0.8949 -1.6530 0.7254 C 0 0 0
+ 0.0789 -0.5869 0.8784 O 0 0 0
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+ -5.6997 1.3966 -0.2591 C 0 0 0
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+ 19 42 1 0
+ 20 43 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1767-28-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ -0.0010 -0.3684 -0.0125 C 0 0 0
+ -1.1521 0.2458 0.0111 C 0 0 0
+ 1.2545 0.4057 0.0053 C 0 0 0
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+ -4.7149 -0.5810 0.0029 O 0 0 0
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+ -1.1598 -3.6334 0.0000 H 0 0 0
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+ -3.2211 -2.5330 0.0000 H 0 0 0
+ -0.1273 3.4328 0.0000 H 0 0 0
+ -2.6238 3.3700 0.0000 H 0 0 0
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+ -4.5291 2.0458 0.0000 H 0 0 0
+ -5.5870 -1.1127 0.0000 H 0 0 0
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+ 9 22 1 0
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+ 11 24 1 0
+ 13 25 1 0
+ 14 26 1 0
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+ 17 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91085-62-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 2.1443 -0.3387 0.0003 C 0 0 0
+ 0.7502 -0.9110 0.0006 C 0 0 0
+ 2.7836 -0.0756 1.1971 C 0 0 0
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+ -1.9563 -0.4866 0.0003 C 0 0 0
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+ -1.9022 -2.2218 0.0013 Cl 0 0 0
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+ 3 15 1 0
+ 4 16 1 0
+ 6 17 1 0
+ 7 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+67028-20-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ -0.4302 0.1152 -0.0021 C 0 0 0
+ -1.8330 -0.3297 -0.0017 C 0 0 0
+ -0.1579 1.5079 0.0006 C 0 0 0
+ 0.5458 -0.7794 0.0003 N 0 0 0
+ -2.8653 0.6309 0.0016 C 0 0 0
+ -2.1532 -1.6891 -0.0049 C 0 0 0
+ 1.1623 1.9608 0.0003 C 0 0 0
+ -1.2583 2.4691 0.0044 C 0 0 0
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+ -2.5400 2.0544 0.0039 C 0 0 0
+ -4.2004 0.2051 0.0021 C 0 0 0
+ -3.4739 -2.0770 -0.0048 C 0 0 0
+ 2.1836 1.0050 -0.0032 C 0 0 0
+ 2.8620 -1.3696 0.0036 C 0 0 0
+ -4.4891 -1.1288 -0.0006 C 0 0 0
+ 3.5426 1.3692 -0.0038 C 0 0 0
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+ -1.3921 -2.4099 0.0000 H 0 0 0
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+ -1.0474 3.4959 0.0000 H 0 0 0
+ -3.3132 2.7622 0.0000 H 0 0 0
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+ 19 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+134-31-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 44 1 V2000
+ -11.7755 0.9134 -0.1724 C 0 0 0
+ -12.6687 -0.0340 0.3855 C 0 0 0
+ -10.5327 0.4877 -0.6694 C 0 0 0
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+ -10.1977 -0.8308 -0.6106 C 0 0 0
+ -13.3762 2.6101 0.2965 C 0 0 0
+ -11.0710 -1.7678 -0.0645 C 0 0 0
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+ 0.9289 2.1988 -0.4713 C 0 0 0
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+ 0.0949 1.2150 0.0549 C 0 0 0
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+ 16.1527 -0.3864 0.0295 O 0 0 0
+ 14.2881 0.8279 -0.7186 O 0 0 0
+ 15.3225 1.1920 1.5559 O 0 0 0
+ -9.8181 1.1465 0.0000 H 0 0 0
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+ -13.6610 3.5394 0.0000 H 0 0 0
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+ 22 41 1 0
+ 24 42 1 0
+ 25 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+49852-84-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.7692 0.1906 0.1132 C 0 0 0
+ -2.1588 -0.0061 0.0267 C 0 0 0
+ -0.2343 1.4808 -0.0505 C 0 0 0
+ 0.1103 -0.9487 0.3791 C 0 0 0
+ -3.0029 1.0998 -0.2246 C 0 0 0
+ -2.7036 -1.2995 0.1905 C 0 0 0
+ 1.2142 1.6505 0.0454 C 0 0 0
+ -1.0948 2.5665 -0.2995 C 0 0 0
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+ -0.4858 -2.2743 0.5494 C 0 0 0
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+ -4.9040 -0.3755 -0.1473 C 0 0 0
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+ 3.9657 1.9446 0.2302 C 0 0 0
+ -0.7043 3.5362 0.0000 H 0 0 0
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+ -3.0652 3.2194 0.0000 H 0 0 0
+ -5.0309 1.7140 0.0000 H 0 0 0
+ -2.2262 -3.4003 0.0000 H 0 0 0
+ -4.4980 -2.4256 0.0000 H 0 0 0
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+ 17 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+486-66-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ -1.8043 0.5595 0.0168 C 0 0 0
+ -2.2575 -0.7528 0.2430 C 0 0 0
+ -0.3590 0.8243 0.1435 C 0 0 0
+ -2.7045 1.5693 -0.3221 C 0 0 0
+ -1.3786 -1.7197 0.5766 O 0 0 0
+ -3.6117 -1.0309 0.1210 C 0 0 0
+ 0.5173 -0.3590 0.2242 C 0 0 0
+ 0.0865 1.9584 0.1800 O 0 0 0
+ -4.0341 1.2788 -0.4386 C 0 0 0
+ -0.0564 -1.5739 0.4332 C 0 0 0
+ -4.4936 -0.0178 -0.2159 C 0 0 0
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+ -5.8178 -0.2914 -0.3349 O 0 0 0
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+ 1 2 2 0
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+ 13 24 1 0
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+ 17 28 1 0
+ 19 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+120-78-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ -4.2644 -0.1064 -0.5307 C 0 0 0
+ -3.9687 -0.8650 0.6246 C 0 0 0
+ -3.3117 0.7701 -0.9158 N 0 0 0
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+ -2.3556 -0.2672 1.0688 S 0 0 0
+ -4.8345 -1.7953 1.1413 C 0 0 0
+ -2.1787 0.9131 -0.2614 C 0 0 0
+ -6.3792 -1.2816 -0.6100 C 0 0 0
+ -6.0515 -2.0147 0.5210 C 0 0 0
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+ 3.3123 0.7705 0.9154 N 0 0 0
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+ 5.5178 -0.3552 1.1367 C 0 0 0
+ 4.8352 -1.7939 -1.1431 C 0 0 0
+ 6.3772 -1.2855 0.6122 C 0 0 0
+ 6.0542 -2.0101 -0.5257 C 0 0 0
+ -5.9812 0.4764 0.0000 H 0 0 0
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+ 19 20 1 0
+ 4 21 1 0
+ 6 22 1 0
+ 8 23 1 0
+ 9 24 1 0
+ 17 25 1 0
+ 18 26 1 0
+ 19 27 1 0
+ 20 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+71382-49-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 43 1 V2000
+ 1.5935 2.2345 -0.2483 C 0 0 0
+ 0.6912 1.0262 -0.1484 C 0 0 0
+ 3.1116 2.0030 -0.2495 C 0 0 0
+ 2.3885 2.3482 0.9817 N 0 0 0
+ 1.2447 -0.2553 -0.0616 C 0 0 0
+ -0.6612 1.2063 -0.1439 C 0 0 0
+ 3.6129 0.5820 -0.1525 C 0 0 0
+ 2.7128 -0.4733 -0.0636 C 0 0 0
+ 0.4125 -1.3654 0.0301 C 0 0 0
+ -1.5155 0.1061 -0.0522 C 0 0 0
+ 4.9720 0.3384 -0.1518 C 0 0 0
+ 3.1982 -1.7811 0.0258 C 0 0 0
+ -0.9756 -1.1979 0.0355 C 0 0 0
+ -2.9724 0.2663 -0.0434 C 0 0 0
+ 5.4449 -0.9583 -0.0634 C 0 0 0
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+ -1.8414 -2.3138 0.1286 C 0 0 0
+ -3.7823 -0.8878 0.0523 C 0 0 0
+ -3.5692 1.5260 -0.1267 C 0 0 0
+ -3.1812 -2.1654 0.1356 C 0 0 0
+ -5.1770 -0.7451 0.0617 C 0 0 0
+ -4.9309 1.6316 -0.1148 C 0 0 0
+ -5.7308 0.4988 -0.0213 C 0 0 0
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+ 4.9157 -2.9967 0.0000 H 0 0 0
+ -1.4341 -3.2762 0.0000 H 0 0 0
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+ -6.7709 0.6010 0.0000 H 0 0 0
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+ 15 31 1 0
+ 16 32 1 0
+ 17 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+ 21 36 1 0
+ 22 37 1 0
+ 23 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57-41-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ 0.0224 -0.4012 0.0544 C 0 0 0
+ -1.2641 0.3834 0.0362 C 0 0 0
+ 1.2073 0.5276 0.1210 C 0 0 0
+ 0.0386 -1.3439 1.1863 N 0 0 0
+ 0.1166 -1.2993 -1.1631 C 0 0 0
+ -1.7814 0.8347 -1.1633 C 0 0 0
+ -1.9298 0.6470 1.2190 C 0 0 0
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+ 0.1270 -2.5780 0.6580 C 0 0 0
+ 0.1718 -2.5578 -0.6842 N 0 0 0
+ 0.1372 -0.9567 -2.3259 O 0 0 0
+ -2.9616 1.5546 -1.1800 C 0 0 0
+ -3.1096 1.3666 1.2023 C 0 0 0
+ 3.3233 1.2539 -0.7319 C 0 0 0
+ 2.3488 2.3613 1.1540 C 0 0 0
+ 0.1632 -3.5958 1.3212 O 0 0 0
+ -3.6241 1.8230 0.0029 C 0 0 0
+ 3.3810 2.2316 0.2433 C 0 0 0
+ -0.7245 -1.3778 0.0000 H 0 0 0
+ -1.3298 1.4508 0.0000 H 0 0 0
+ -2.2705 -0.0366 0.0000 H 0 0 0
+ 2.4412 -0.3341 0.0000 H 0 0 0
+ 0.5850 1.8627 0.0000 H 0 0 0
+ 0.8223 -2.9581 0.0000 H 0 0 0
+ -2.6182 2.2369 0.0000 H 0 0 0
+ -3.5637 0.7524 0.0000 H 0 0 0
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+ 2.1451 3.0975 0.0000 H 0 0 0
+ -4.2732 2.2257 0.0000 H 0 0 0
+ 3.9684 2.7198 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
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+ 4 10 1 0
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+ 10 17 2 0
+ 13 18 2 0
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+ 9 24 1 0
+ 11 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+ 16 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+84-75-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 54 1 V2000
+ 0.7125 -2.1993 -0.1881 C 0 0 0
+ -0.6470 -2.0171 0.1287 C 0 0 0
+ 1.5074 -1.0758 -0.7281 C 0 0 0
+ 1.3054 -3.4426 0.0156 C 0 0 0
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+ -0.6199 0.2542 -0.4165 O 0 0 0
+ -0.7793 -4.3122 0.8276 C 0 0 0
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+ 6.6463 2.0917 0.6264 C 0 0 0
+ -6.9101 1.8616 0.2501 C 0 0 0
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+ -7.5743 3.2233 0.0367 C 0 0 0
+ 8.6777 3.5047 0.9715 C 0 0 0
+ -9.0745 3.1081 0.3144 C 0 0 0
+ 2.3293 -3.5322 0.0000 H 0 0 0
+ -2.4086 -3.0081 0.0000 H 0 0 0
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+ -6.7035 0.8548 0.0000 H 0 0 0
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+ -6.6013 3.5545 0.0000 H 0 0 0
+ -7.7809 4.2301 0.0000 H 0 0 0
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+ 9.6841 3.7131 0.0000 H 0 0 0
+ 8.4693 4.5111 0.0000 H 0 0 0
+ -9.1532 4.1329 0.0000 H 0 0 0
+ -10.0993 3.0294 0.0000 H 0 0 0
+ -8.9958 2.0833 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 2 0
+ 4 9 2 0
+ 5 10 1 0
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+ 7 13 1 0
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+ 23 49 1 0
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+ 23 51 1 0
+ 24 52 1 0
+ 24 53 1 0
+ 24 54 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+33757-42-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.7011 -0.2364 -0.1701 C 0 0 0
+ -1.7856 0.6441 0.0637 C 0 0 0
+ 0.5831 0.3037 -0.4013 C 0 0 0
+ -0.9043 -1.5562 -0.1749 N 0 0 0
+ -1.5691 2.0318 0.0619 C 0 0 0
+ -3.0648 0.1037 0.2940 C 0 0 0
+ 0.7554 1.6701 -0.3949 C 0 0 0
+ 1.6705 -0.5416 -0.6352 N 0 0 0
+ -2.0953 -2.0635 0.0337 C 0 0 0
+ -0.3198 2.5238 -0.1645 C 0 0 0
+ -3.2024 -1.2553 0.2811 C 0 0 0
+ 2.7801 -0.4377 0.1227 C 0 0 0
+ 3.9999 -1.2573 -0.2109 C 0 0 0
+ 2.7969 0.3154 1.0732 O 0 0 0
+ -2.3728 2.6754 0.0000 H 0 0 0
+ -3.8932 0.7153 0.0000 H 0 0 0
+ 1.7089 2.0589 0.0000 H 0 0 0
+ 1.3823 -1.5301 0.0000 H 0 0 0
+ -2.2124 -3.0865 0.0000 H 0 0 0
+ -0.1680 3.5422 0.0000 H 0 0 0
+ -4.1427 -1.6748 0.0000 H 0 0 0
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+ 4.5742 -0.4026 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 5 1 0
+ 2 6 2 0
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+ 3 8 1 0
+ 4 9 1 0
+ 5 10 2 0
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+ 8 12 1 0
+ 12 13 1 0
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+ 7 10 1 0
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+ 5 15 1 0
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+ 7 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 13 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109-97-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ -0.9679 0.7045 0.0000 C 0 0 0
+ -0.9680 -0.7044 0.0000 C 0 0 0
+ 0.3188 1.1081 0.0000 C 0 0 0
+ 0.3187 -1.1081 0.0000 C 0 0 0
+ 1.1131 0.0000 0.0000 N 0 0 0
+ -1.7920 1.3098 0.0000 H 0 0 0
+ -1.7922 -1.3096 0.0000 H 0 0 0
+ 0.6428 2.0779 0.0000 H 0 0 0
+ 0.6427 -2.0780 0.0000 H 0 0 0
+ 2.1356 0.0000 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 2 4 2 0
+ 3 5 1 0
+ 4 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 4 9 1 0
+ 5 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+19900-72-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 48 1 V2000
+ 1.2246 -0.0678 -0.6815 C 0 0 0
+ 1.3109 -1.0670 0.2702 C 0 0 0
+ -0.0028 0.0399 -1.5492 C 0 0 0
+ 2.2597 0.8365 -0.8352 C 0 0 0
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+ 0.1777 -2.0460 0.4386 C 0 0 0
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+ 0.3785 -3.2271 -0.5130 C 0 0 0
+ -1.3221 1.0662 0.3135 C 0 0 0
+ -2.2642 -0.7911 -0.8731 C 0 0 0
+ 4.6157 -0.3653 1.7160 N 0 0 0
+ -2.4453 1.1291 1.1143 C 0 0 0
+ -0.1950 2.0451 0.5197 C 0 0 0
+ -3.3906 -0.7338 -0.0757 C 0 0 0
+ -2.1625 -1.8319 -1.9583 C 0 0 0
+ -3.4837 0.2261 0.9239 C 0 0 0
+ -0.3066 3.1748 -0.5061 C 0 0 0
+ -4.6210 0.2866 1.7323 N 0 0 0
+ 0.4786 0.7438 0.0000 H 0 0 0
+ -0.3805 0.8045 0.0000 H 0 0 0
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+ -0.2543 -1.3107 0.0000 H 0 0 0
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+ -0.4622 -3.3700 0.0000 H 0 0 0
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+ -2.7216 1.9359 0.0000 H 0 0 0
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+ -3.0112 -1.9148 0.0000 H 0 0 0
+ -2.0796 -2.6806 0.0000 H 0 0 0
+ -1.3138 -1.7490 0.0000 H 0 0 0
+ 0.5421 3.2586 0.0000 H 0 0 0
+ -0.3904 4.0235 0.0000 H 0 0 0
+ -1.1553 3.0910 0.0000 H 0 0 0
+ -5.0076 1.0467 0.0000 H 0 0 0
+ -5.0860 -0.4282 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 4 8 2 0
+ 4 9 1 0
+ 5 10 2 0
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+ 18 40 1 0
+ 18 41 1 0
+ 18 42 1 0
+ 20 43 1 0
+ 20 44 1 0
+ 20 45 1 0
+ 21 46 1 0
+ 21 47 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+107-16-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 6 1 V2000
+ -0.7120 -0.1546 0.0000 C 0 0 0
+ 0.6627 -0.6810 0.0000 C 0 0 0
+ -1.7728 0.2516 0.0000 N 0 0 0
+ 1.5893 0.4069 0.0000 O 0 0 0
+ 0.1688 -1.6322 0.0000 H 0 0 0
+ 1.5519 -1.2793 0.0000 H 0 0 0
+ 2.2843 1.2228 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 3 0
+ 2 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 4 7 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+123-54-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 1.2305 0.1400 -0.0011 C 0 0 0
+ 0.0000 1.0101 0.0005 C 0 0 0
+ 2.5992 0.7705 -0.0008 C 0 0 0
+ 1.1196 -1.0625 0.0023 O 0 0 0
+ -1.2305 0.1400 -0.0002 C 0 0 0
+ -2.5992 0.7705 0.0011 C 0 0 0
+ -1.1196 -1.0625 -0.0019 O 0 0 0
+ 0.7527 1.8532 0.0000 H 0 0 0
+ -0.7527 1.8532 0.0000 H 0 0 0
+ 3.0721 -0.2560 0.0000 H 0 0 0
+ 3.6257 1.2434 0.0000 H 0 0 0
+ 2.1263 1.7970 0.0000 H 0 0 0
+ -2.1263 1.7970 0.0000 H 0 0 0
+ -3.6257 1.2434 0.0000 H 0 0 0
+ -3.0721 -0.2560 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 5 6 1 0
+ 5 7 2 0
+ 2 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 3 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+10184-51-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -1.9513 -1.8599 0.0017 N 0 0 0
+ -1.2166 -0.6840 0.0026 C 0 0 0
+ 0.1876 -0.7142 0.0010 C 0 0 0
+ -1.8249 0.4979 -0.0006 N 0 3 0
+ 0.8778 0.5102 0.0014 C 0 0 0
+ 1.1194 -1.6977 -0.0011 N 0 0 0
+ -3.0420 0.5442 -0.0035 O 0 0 0
+ -1.1331 1.6230 -0.0003 C 0 5 0
+ 2.2134 0.1912 -0.0004 N 0 0 0
+ 0.1841 1.6427 0.0030 N 0 0 0
+ 2.3084 -1.1686 -0.0019 C 0 0 0
+ 3.3310 1.1384 -0.0011 C 0 0 0
+ -2.9668 -1.8245 0.0000 H 0 0 0
+ -1.4742 -2.7570 0.0000 H 0 0 0
+ 3.1793 -1.6920 0.0000 H 0 0 0
+ 3.9880 0.3632 0.0000 H 0 0 0
+ 4.1062 1.7954 0.0000 H 0 0 0
+ 2.6740 1.9136 0.0000 H 0 0 0
+ 2 1 1 0
+ 3 2 2 0
+ 4 2 1 0
+ 5 3 1 0
+ 6 3 1 0
+ 7 4 2 0
+ 8 4 1 0
+ 9 5 1 0
+ 10 5 2 0
+ 11 6 2 0
+ 12 9 1 0
+ 8 10 1 0
+ 9 11 1 0
+ 1 13 1 0
+ 1 14 1 0
+ 11 15 1 0
+ 12 16 1 0
+ 12 17 1 0
+ 12 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+53175-28-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ -0.2462 -0.1676 -0.0024 C 0 0 0
+ -1.2936 -0.9958 -0.0017 C 0 0 0
+ -0.4584 1.2806 0.0005 C 0 0 0
+ 1.3671 -0.8085 0.0006 Cl 0 0 0
+ -2.6942 -0.4395 0.0020 C 0 0 0
+ 0.4932 2.0331 -0.0001 O 0 0 0
+ -1.1345 -2.0820 0.0000 H 0 0 0
+ -1.4786 1.6858 0.0000 H 0 0 0
+ -2.2890 0.5807 0.0000 H 0 0 0
+ -3.7144 -0.0343 0.0000 H 0 0 0
+ -3.0994 -1.4597 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 2 0
+ 2 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+87-51-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -0.7267 -0.1402 -0.3196 C 0 0 0
+ -1.6940 0.7820 0.1194 C 0 0 0
+ 0.4923 0.6355 -0.5603 C 0 0 0
+ -1.0578 -1.4911 -0.4434 C 0 0 0
+ -1.0942 2.0212 0.1392 N 0 0 0
+ -2.9732 0.3320 0.4302 C 0 0 0
+ 0.2076 1.9145 -0.2687 C 0 0 0
+ 1.8153 0.0993 -1.0433 C 0 0 0
+ -2.3214 -1.9106 -0.1370 C 0 0 0
+ -3.2770 -1.0057 0.3053 C 0 0 0
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+ -0.3226 -2.1696 0.0000 H 0 0 0
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+ -4.2343 -1.2962 0.0000 H 0 0 0
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+ 5 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2016-88-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 24 1 V2000
+ -1.6493 0.1204 -0.0396 C 0 0 0
+ -2.7411 1.0489 -0.3792 C 0 0 0
+ -0.5099 0.5902 0.6333 C 0 0 0
+ -1.7433 -1.1694 -0.3658 N 0 0 0
+ -3.8141 1.1519 0.4298 N 0 0 0
+ -2.6743 1.7225 -1.3893 O 0 0 0
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+ -0.4094 1.9256 0.9780 N 0 0 0
+ -0.7691 -1.9983 -0.0624 C 0 0 0
+ -4.8915 1.9272 0.0516 C 0 0 0
+ 0.3713 -1.5316 0.6045 C 0 0 0
+ -0.8964 -3.6763 -0.4885 Cl 0 0 0
+ -5.9232 2.1470 0.9330 N 0 0 0
+ -4.9307 2.4506 -1.1401 N 0 0 0
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+ 11.4662 1.3261 -0.2225 Cl 0 0 0
+ -4.1531 0.2506 0.0000 H 0 0 0
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+ -1.2049 2.4683 0.0000 H 0 0 0
+ -6.2203 3.0630 0.0000 H 0 0 0
+ -6.5679 1.4317 0.0000 H 0 0 0
+ -5.0026 3.4109 0.0000 H 0 0 0
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+ 8 18 1 0
+ 8 19 1 0
+ 13 20 1 0
+ 13 21 1 0
+ 14 22 1 0
+ 15 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2735-04-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 1.0760 -0.2671 -0.0030 C 0 0 0
+ -0.1299 -0.9483 -0.0031 C 0 0 0
+ 1.0867 1.1256 -0.0006 C 0 0 0
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+ -0.1098 1.8267 0.0017 C 0 0 0
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+ 1.9098 -2.3456 0.0034 C 0 0 0
+ -1.3117 1.1440 0.0011 C 0 0 0
+ -2.5081 -0.9117 -0.0008 O 0 0 0
+ -3.5405 0.0763 0.0018 C 0 0 0
+ -0.1400 -1.9884 0.0000 H 0 0 0
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+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+ 11 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+21416-67-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -2.4250 -0.4099 -0.3392 N 0 0 0
+ -3.5705 -1.3148 -0.4991 C 0 0 0
+ -2.6189 0.2990 0.9322 C 0 0 0
+ -1.2372 -1.2580 -0.1727 C 0 0 0
+ -4.8453 -0.5132 -0.5378 C 0 0 0
+ -3.9023 1.0860 0.8806 C 0 0 0
+ 0.0000 -0.3746 0.0001 C 0 0 0
+ -4.9416 0.6415 0.1485 N 0 0 0
+ -5.7879 -0.9088 -1.1894 O 0 0 0
+ -3.9999 2.1235 1.5001 O 0 0 0
+ 1.2372 -1.2579 0.1735 C 0 0 0
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+ 3.5705 -1.3144 0.5000 C 0 0 0
+ 2.6189 0.2984 -0.9324 C 0 0 0
+ 4.8453 -0.5129 0.5381 C 0 0 0
+ 3.9023 1.0855 -0.8813 C 0 0 0
+ 4.9416 0.6414 -0.1489 N 0 0 0
+ 5.7879 -0.9081 1.1900 O 0 0 0
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+ -1.6371 0.2937 0.0000 H 0 0 0
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+ 14 34 1 0
+ 17 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6223-35-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 38 1 V2000
+ -0.9080 0.2300 -0.1674 C 0 0 0
+ -1.8868 -0.8832 -0.1847 C 0 0 0
+ 0.2487 -0.2526 -0.7783 C 0 0 0
+ -1.0753 1.5163 0.3539 C 0 0 0
+ -1.2502 -1.9583 -0.8051 C 0 0 0
+ -3.1929 -0.8892 0.3117 C 0 0 0
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+ -2.2002 2.0363 0.9724 C 0 0 0
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+ -1.8539 -3.3169 -1.0517 C 0 0 0
+ -3.8645 0.1514 0.9334 C 0 0 0
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+ -3.4187 1.4288 1.2271 C 0 0 0
+ -5.2756 -0.1558 1.3642 C 0 0 0
+ -6.1101 -0.5397 0.1406 C 0 0 0
+ -5.2636 -1.3186 2.3585 C 0 0 0
+ 11.8760 -0.8972 1.8706 Na 0 3 0
+ -3.6641 -1.7588 0.0000 H 0 0 0
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+ 15 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+81-14-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 39 1 V2000
+ -0.8686 0.0001 -0.0084 C 0 0 0
+ -0.1801 -1.2007 0.0030 C 0 0 0
+ -0.1804 1.2007 0.0022 C 0 0 0
+ -2.3752 0.0001 -0.0388 C 0 0 0
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+ -1.5011 -2.8579 0.9961 O 0 5 0
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+ 20 37 1 0
+ 20 38 1 0
+ 20 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+51775-36-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 0.4878 0.1752 -0.5369 C 0 0 1
+ -1.0520 0.2101 -0.2365 C 0 0 0
+ 1.0448 0.9141 0.7177 C 0 0 0
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+ -0.9591 -0.4264 1.1949 C 0 0 2
+ -1.5957 1.6396 -0.1941 C 0 0 0
+ -1.8452 -0.6697 -1.2049 C 0 0 0
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+ -0.1549 -1.7250 0.8831 C 0 0 2
+ 0.4185 -2.2989 -1.7321 Cl 0 0 0
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+ -3.3003 1.6171 0.3928 Cl 0 0 0
+ -3.5580 -0.7788 -0.6523 Cl 0 0 0
+ 0.8069 -2.1988 2.3326 Cl 0 0 0
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+ -0.0557 1.2290 0.0000 H 0 0 0
+ -1.9933 -0.8036 0.0000 H 0 0 0
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+ 7 23 1 0
+ 8 24 1 0
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+ 9 26 1 0
+ 9 27 1 0
+ 12 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+634-66-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ 0.6922 -0.3035 -0.0018 C 0 0 0
+ -0.6922 -0.3035 -0.0010 C 0 0 0
+ 1.3835 0.8957 -0.0010 C 0 0 0
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+ -1.3835 0.8957 0.0006 C 0 0 0
+ -1.5607 -1.8067 -0.0026 Cl 0 0 0
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+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+ 7 9 2 0
+ 7 11 1 0
+ 9 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5742-17-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 31 1 V2000
+ -2.9322 -0.2207 0.0458 C 0 0 0
+ -3.8878 0.7187 -0.3180 C 0 0 0
+ -1.7029 0.1965 0.5327 C 0 0 0
+ -3.2037 -1.5478 -0.0699 O 0 0 0
+ -3.6115 2.0672 -0.1940 C 0 0 0
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+ -1.4307 1.5459 0.6551 C 0 0 0
+ -2.0406 -2.2477 0.3764 C 0 0 0
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+ -1.3145 -4.5927 0.6402 O 0 0 0
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+ -0.9392 -0.4751 0.0000 H 0 0 0
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+ -0.4585 1.8445 0.0000 H 0 0 0
+ -1.0649 -2.5345 0.0000 H 0 0 0
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+ 17 31 1 0
+ 17 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+90-05-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.5244 0.0558 0.0019 C 0 0 0
+ 0.4567 -0.9309 0.0007 C 0 0 0
+ -0.1585 1.3923 0.0015 C 0 0 0
+ -1.8395 -0.2907 -0.0023 O 0 0 0
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+ -1.7040 1.4697 0.0000 H 0 0 0
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+ 6 12 1 0
+ 7 13 1 0
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+ 8 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+77500-04-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 0.5689 -0.3292 0.0016 C 0 0 0
+ -0.8784 -0.1302 0.0010 C 0 0 0
+ 1.4011 0.7932 0.0009 C 0 0 0
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+ -3.9741 -2.1074 0.0004 C 0 0 0
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+ -0.8584 3.2481 0.0000 H 0 0 0
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+ -4.5443 0.5149 0.0000 H 0 0 0
+ -4.7762 -1.4511 0.0000 H 0 0 0
+ -4.6304 -2.9095 0.0000 H 0 0 0
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+ 13 20 1 0
+ 13 21 1 0
+ 14 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+ 16 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+549-49-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 50 52 1 V2000
+ -3.0412 -1.7810 0.3758 C 0 0 0
+ -2.5018 -0.6076 0.9357 C 0 0 0
+ -2.1661 -2.8371 0.0184 C 0 0 0
+ -4.4214 -1.9197 0.1614 C 0 0 0
+ -3.3924 0.5418 1.3318 C 0 0 2
+ -1.1487 -0.5398 1.1104 C 0 0 0
+ -2.7015 -4.0112 -0.5413 C 0 0 0
+ -0.8508 -2.7059 0.2157 N 0 0 0
+ -4.9063 -3.0741 -0.3847 C 0 0 0
+ -2.7716 1.8561 0.8542 C 0 0 1
+ -3.5305 0.5692 2.7538 O 0 0 0
+ -0.3451 -1.6146 0.7373 C 0 0 0
+ -4.0435 -4.1185 -0.7318 C 0 0 0
+ -6.2425 -3.2093 -0.5926 O 0 0 0
+ -2.3189 1.6980 -0.5218 N 0 0 0
+ -3.8095 2.9717 0.9713 C 0 0 0
+ -6.4424 -4.5029 -1.1660 C 0 0 0
+ -1.7058 2.9358 -0.9834 C 0 0 0
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+ -4.0458 3.5759 -0.4202 C 0 0 1
+ -2.7003 4.0959 -0.9458 C 0 0 1
+ -4.5142 2.4497 -1.3526 C 0 0 0
+ -2.1831 5.1712 -0.0253 C 0 0 0
+ -1.9539 6.3751 -0.4881 C 0 0 0
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+ 24 48 1 0
+ 24 49 1 0
+ 25 50 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+522-19-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ -0.2702 0.5746 -0.1739 C 0 0 0
+ -0.2619 -0.8195 0.0778 C 0 0 0
+ 0.9579 1.2613 -0.2731 C 0 0 0
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+ -5.0396 1.1791 0.0000 H 0 0 0
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+ 19 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+36239-01-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.8210 -0.4914 0.3074 N 0 0 0
+ -0.1838 0.2037 1.1157 C 0 0 0
+ 1.9763 0.1842 -0.1070 N 0 3 0
+ 0.6206 -1.8946 -0.0627 C 0 0 0
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+ -2.2551 0.1567 -0.1359 C 0 0 0
+ -3.2663 0.8087 -1.0432 C 0 0 0
+ -2.4317 -0.9740 0.2518 O 0 0 0
+ 0.6276 0.5985 0.0000 H 0 0 0
+ -0.1298 1.1045 0.0000 H 0 0 0
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+ 4 13 1 0
+ 4 14 1 0
+ 4 15 1 0
+ 9 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+594-72-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.1533 -0.0862 0.3677 C 0 0 0
+ -1.1890 0.3196 -0.0565 N 0 3 0
+ 0.1716 -0.2804 1.8852 C 0 0 0
+ 0.5969 -1.6349 -0.4418 Cl 0 0 0
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+ -1.3523 1.3847 -0.6242 O 0 0 0
+ -2.1417 -0.4083 0.1586 O 0 5 0
+ -0.7996 -0.3719 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 2 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+137-26-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ -2.1505 -0.1731 -0.0015 C 0 0 0
+ -3.3774 0.3848 -0.0003 N 0 0 0
+ -0.9375 0.4243 1.0486 S 0 0 0
+ -1.8071 -1.4836 -1.0482 S 0 0 0
+ -3.6730 1.5023 0.8997 C 0 0 0
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+ 3.6733 -1.5056 0.8932 C 0 0 0
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+ -2.6958 1.7608 0.0000 H 0 0 0
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+ 12 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+939-99-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.0659 -0.0001 0.1284 C 0 0 0
+ -0.3868 -1.1971 0.2557 C 0 0 0
+ -0.3864 1.1972 0.2560 C 0 0 0
+ -2.5459 0.0000 -0.1556 C 0 0 0
+ 0.9721 -1.1972 0.5106 C 0 0 0
+ 0.9720 1.1972 0.5108 C 0 0 0
+ -3.0044 1.3190 -0.2402 F 0 0 0
+ -2.7883 -0.6566 -1.3669 F 0 0 0
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+ -0.9063 -2.0890 0.0000 H 0 0 0
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+ 3 14 1 0
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+ 11 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1732-23-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ 0.3254 0.0148 -0.0018 C 0 0 0
+ -0.9795 0.0151 -0.0014 C 0 0 0
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+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1135-14-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 0.8913 0.8357 0.0078 C 0 0 0
+ -0.6238 1.7349 0.0378 S 0 0 0
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+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+501-52-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.9689 -0.0029 0.3467 C 0 0 0
+ -0.4851 -0.0064 0.7426 C 0 0 0
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+ 9 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+64625-66-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 42 1 V2000
+ -1.1723 -0.1314 0.2890 C 0 0 0
+ -1.7645 -1.4873 0.5392 C 0 0 1
+ 0.2318 -0.0011 0.1753 C 0 0 0
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+ 16 31 1 0
+ 18 32 1 0
+ 18 33 1 0
+ 18 34 1 0
+ 19 35 1 0
+ 20 36 1 0
+ 21 37 1 0
+ 22 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92569-05-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 0.2839 -0.9914 -0.0105 N 0 0 0
+ 1.5329 -0.3853 0.0575 C 0 0 0
+ -0.8885 -0.3787 0.1998 C 0 0 0
+ 0.0394 -2.4056 -0.3309 C 0 0 0
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+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+115-53-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 50 1 V2000
+ 0.7879 0.1612 -1.1178 C 0 0 1
+ -0.3309 0.5111 -0.1696 C 0 0 0
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+ 24 47 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+131-91-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.5381 0.2979 0.1078 C 0 0 0
+ -1.1708 -0.9529 -0.0736 C 0 0 0
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+ 12 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+64099-28-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.1033 0.2823 -0.0030 C 0 0 0
+ -0.3555 -1.1083 -0.0015 C 0 0 0
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+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3811-71-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 70 74 1 V2000
+ -1.9446 -2.0720 -0.0223 N 0 0 0
+ -2.4079 -3.2649 -0.1847 N 0 0 0
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+ 46 70 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+128714-75-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ 0.0681 -0.2051 -0.0047 C 0 0 0
+ -1.2554 -0.6815 -0.0126 C 0 0 0
+ 0.3083 1.1897 0.0274 C 0 0 0
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+ -4.7885 0.6953 0.0287 N 0 3 0
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+ 26 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6027-98-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 37 1 V2000
+ -5.6482 -1.3090 -0.3385 C 0 0 0
+ -6.5463 -0.2466 -0.3772 C 0 0 0
+ -4.6272 -0.9633 0.5175 C 0 0 0
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+ -6.7069 1.9643 0.6632 C 0 0 0
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+ -2.6069 -1.7312 1.9508 C 0 0 0
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+ 19 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+85-91-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ 0.0435 -0.4203 -0.0195 C 0 0 0
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+ 11 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+107210-40-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 60 62 1 V2000
+ -0.2016 0.4366 0.4509 C 0 0 0
+ -1.5695 0.0672 0.0653 C 0 0 0
+ 0.7732 -0.6413 0.6663 C 0 0 0
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+ -3.8208 0.8841 -0.5067 N 0 0 0
+ -2.1033 2.4894 0.0282 C 0 0 0
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+ -4.6801 1.4363 0.5491 C 0 0 0
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+ -1.5396 -3.5341 -0.0871 C 0 0 0
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+ 30 55 1 0
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+ 30 57 1 0
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+ 31 59 1 0
+ 31 60 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+94-82-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -0.6562 -0.2081 -0.0034 C 0 0 0
+ -1.7610 -1.0484 -0.0013 C 0 0 0
+ -0.8337 1.1675 -0.0035 C 0 0 0
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+ -4.8107 1.5306 0.0026 Cl 0 0 0
+ 3.9174 1.0269 -0.0029 C 0 0 0
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+ 6.3619 1.3733 -0.0014 O 0 0 0
+ 5.5426 -0.6791 0.0061 O 0 0 0
+ -0.0070 1.7989 0.0000 H 0 0 0
+ -3.8640 -1.1417 0.0000 H 0 0 0
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+ 7 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 12 23 1 0
+ 12 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+146795-29-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -0.9532 -0.3401 0.0603 C 0 0 0
+ -2.0329 0.6144 0.0313 C 0 0 0
+ 0.4526 0.0913 0.1182 C 0 0 0
+ -1.2964 -1.6762 0.0371 C 0 0 0
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+ -3.0266 -1.6407 -0.0220 S 0 0 0
+ -4.5661 0.8636 -0.0600 N 0 3 0
+ 2.7749 -0.4207 0.0659 C 0 0 0
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+ 13 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+ 18 26 1 0
+ 18 27 1 0
+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+53-19-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -0.8365 -0.5606 -0.3932 C 0 0 0
+ -1.7548 0.4013 0.3157 C 0 0 0
+ 0.5832 -0.0647 -0.2948 C 0 0 0
+ -0.9412 -1.9404 0.2594 C 0 0 0
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+ -3.3675 2.1716 0.2368 C 0 0 0
+ -2.4328 1.2949 -2.1484 Cl 0 0 0
+ -2.6744 1.2754 2.3462 C 0 0 0
+ 2.7952 0.0825 -1.1994 C 0 0 0
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+ -3.4398 2.1664 1.6169 C 0 0 0
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+ -1.6767 -0.8609 0.0000 H 0 0 0
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+ -3.3358 0.6764 0.0000 H 0 0 0
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+ 8 23 1 0
+ 11 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3787-28-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.6357 0.1795 -0.0021 C 0 0 0
+ -0.7014 0.0554 -0.0008 C 0 0 0
+ 1.2265 1.4639 -0.0013 C 0 0 0
+ 1.6389 -1.2373 0.0025 Cl 0 0 0
+ -1.7045 1.4722 0.0019 Cl 0 0 0
+ -1.4268 -1.5218 -0.0018 Cl 0 0 0
+ 2.4353 1.5761 -0.0024 O 0 0 0
+ 0.5440 2.4279 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 3 8 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+524-15-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -0.2683 0.9717 0.1442 C 0 0 0
+ -0.8684 -0.3057 0.0232 C 0 0 0
+ 1.1385 1.0670 0.1949 C 0 0 0
+ -1.0768 2.1184 0.2175 C 0 0 0
+ -0.1152 -1.4072 -0.0419 N 0 0 0
+ -2.2767 -0.3946 -0.0269 C 0 0 0
+ 1.8689 -0.1149 0.1222 C 0 0 0
+ 1.7566 2.2679 0.3098 O 0 0 0
+ -2.4316 1.9933 0.1717 C 0 0 0
+ 1.2026 -1.3543 0.0027 C 0 0 0
+ -3.0296 0.7417 0.0414 C 0 0 0
+ -2.8799 -1.6066 -0.1433 O 0 0 0
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+ 2.1005 2.6837 -1.0134 C 0 0 0
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+ -4.2884 -1.3664 -0.1669 C 0 0 0
+ 3.3857 -1.7677 0.0351 C 0 0 0
+ -0.6485 3.0467 0.0000 H 0 0 0
+ -3.0161 2.8321 0.0000 H 0 0 0
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+ 16 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+65176-75-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 48 1 V2000
+ -0.7589 0.0475 -0.1159 C 0 0 0
+ -2.0383 -0.4239 0.1614 C 0 0 0
+ -0.5621 1.4373 -0.1515 C 0 0 0
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+ -3.1024 0.4416 0.3578 C 0 0 0
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+ -2.8944 1.8219 0.2881 C 0 0 0
+ -3.9488 -1.5841 0.9995 C 0 0 0
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+ 28 42 1 0
+ 28 43 1 0
+ 28 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+104-76-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ 0.8752 -0.1936 0.0379 C 0 0 0
+ -0.4677 -0.8181 -0.3463 C 0 0 0
+ 2.0141 -1.0612 -0.5016 C 0 0 0
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+ -0.8270 0.7880 0.0000 H 0 0 0
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+ -3.7290 -1.3136 0.0000 H 0 0 0
+ -2.3459 -1.4632 0.0000 H 0 0 0
+ -3.4376 1.1467 0.0000 H 0 0 0
+ -4.9425 0.9432 0.0000 H 0 0 0
+ -4.7390 -0.5617 0.0000 H 0 0 0
+ 1 2 1 0
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+ 7 22 1 0
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+ 9 25 1 0
+ 9 26 1 0
+ 9 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+20983-67-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.9089 -1.1947 -0.0245 C 0 0 0
+ -0.3283 -1.8433 -0.0415 N 0 0 0
+ 1.4994 -0.8531 1.1860 C 0 0 0
+ 1.5542 -0.8948 -1.2174 C 0 0 0
+ -1.5095 -1.0961 -0.0283 C 0 0 0
+ 2.7224 -0.2124 1.1993 C 0 0 0
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+ -2.7348 -1.7340 0.1158 C 0 0 0
+ -1.4597 0.2867 -0.1536 C 0 0 0
+ 3.3598 0.0893 0.0094 C 0 0 0
+ -3.9004 -0.9930 0.1290 C 0 0 0
+ -2.6281 1.0224 -0.1397 C 0 0 0
+ 4.6707 0.7766 0.0275 N 0 3 0
+ -3.8481 0.3835 -0.0012 C 0 0 0
+ 5.2331 1.0430 -1.0195 O 0 0 0
+ 5.1868 1.0758 1.0894 O 0 5 0
+ -5.3151 1.3116 0.0153 Cl 0 0 0
+ -0.3703 -2.8780 0.0000 H 0 0 0
+ 0.9998 0.0539 0.0000 H 0 0 0
+ 2.0129 -1.8232 0.0000 H 0 0 0
+ 2.2605 0.7144 0.0000 H 0 0 0
+ 3.2808 -1.1588 0.0000 H 0 0 0
+ -2.7795 -2.7686 0.0000 H 0 0 0
+ -0.5443 0.7708 0.0000 H 0 0 0
+ -4.8173 -1.4742 0.0000 H 0 0 0
+ -2.5869 2.0571 0.0000 H 0 0 0
+ 1 2 1 0
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+ 3 19 1 0
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+ 7 22 1 0
+ 8 23 1 0
+ 9 24 1 0
+ 11 25 1 0
+ 12 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13552-44-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 32 1 V2000
+ -5.7958 -1.4091 0.5014 C 0 0 0
+ -6.7719 -0.3388 0.9172 C 0 0 0
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+ -3.0987 -4.3658 -0.6474 N 0 0 0
+ -5.2952 3.4846 -0.2946 C 0 0 0
+ -4.8123 4.7338 -0.6908 N 0 0 0
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+ -7.5578 0.1142 0.0000 H 0 0 0
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+ -6.8551 3.2624 0.0000 H 0 0 0
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+ -2.2127 -4.1713 0.0000 H 0 0 0
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+ 10.1760 -0.0931 0.0000 H 0 0 0
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+ 13 28 1 0
+ 13 29 1 0
+ 15 30 1 0
+ 15 31 1 0
+ 16 32 1 0
+ 17 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+26289-39-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 51 51 1 V2000
+ 1.4559 0.3964 0.5213 S 0 0 0
+ 0.8220 -1.2011 -0.0592 C 0 0 0
+ 3.1716 0.1875 0.1787 C 0 0 0
+ -0.6936 -1.2526 0.1437 C 0 0 0
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+ -1.3250 -0.1711 -0.6165 N 0 0 0
+ -1.2202 -2.5796 -0.3386 C 0 0 0
+ 3.5868 2.4676 1.0788 N 0 3 0
+ 5.4141 1.0378 0.2058 C 0 0 0
+ 4.9756 -1.1583 -0.6501 C 0 0 0
+ -2.4737 0.3800 -0.1770 C 0 0 0
+ -2.3138 -3.1194 0.2350 N 0 0 0
+ -0.6598 -3.1619 -1.2429 O 0 0 0
+ 4.3749 3.3592 1.3384 O 0 0 0
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+ -2.8258 -4.4094 -0.2339 C 0 0 0
+ 7.3076 -0.3164 -0.6462 N 0 3 0
+ -4.4037 1.9353 -0.2482 C 0 0 0
+ -4.0460 -4.7864 0.5662 C 0 0 0
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+ -5.0632 3.0647 -1.0422 C 0 0 0
+ -4.4468 -4.0528 1.4385 O 0 0 0
+ -4.6875 -5.9373 0.3097 O 0 0 0
+ -6.3244 3.5009 -0.3421 C 0 0 0
+ -4.1378 4.2016 -1.1374 N 0 0 0
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+ -5.1653 -6.7945 0.0000 H 0 0 0
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+ 20 44 1 0
+ 22 45 1 0
+ 22 46 1 0
+ 26 47 1 0
+ 28 48 1 0
+ 30 49 1 0
+ 30 50 1 0
+ 32 51 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78-70-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ 1.7528 0.2557 -0.0849 C 0 0 0
+ 0.4450 -0.2589 -0.6895 C 0 0 0
+ 2.8951 -0.6129 -0.5452 C 0 0 0
+ 1.9926 1.6968 -0.5397 C 0 0 0
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+ 3.6235 -1.2566 0.3330 C 0 0 0
+ -2.0029 0.1160 -0.8178 C 0 0 0
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+ -3.5433 -1.5827 0.0204 C 0 0 0
+ -3.6535 0.9065 0.7983 C 0 0 0
+ -0.3285 -0.9633 0.0000 H 0 0 0
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+ 0.9606 1.8685 0.0000 H 0 0 0
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+ -1.6677 -0.8750 0.0000 H 0 0 0
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+ 1 3 1 0
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+ 3 7 2 0
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+ 10 25 1 0
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+ 11 27 1 0
+ 11 28 1 0
+ 11 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+87619-82-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ 0.1735 -0.2878 0.0618 C 0 0 0
+ -0.9791 0.3574 -0.1804 C 0 0 0
+ 1.7099 0.5558 -0.1182 S 0 0 0
+ 0.1494 -1.9508 0.5590 Cl 0 0 0
+ -2.2480 -0.3814 -0.1800 C 0 0 0
+ -0.9688 2.0648 -0.4941 Cl 0 0 0
+ 3.2634 -0.3137 0.2083 C 0 0 0
+ -3.3822 0.2405 0.1497 C 0 0 0
+ -2.2732 -2.0635 -0.6082 Cl 0 0 0
+ 4.4387 0.6388 -0.0200 C 0 0 1
+ -4.9030 -0.5786 -0.0230 Cl 0 0 0
+ -3.3364 1.8684 0.7510 Cl 0 0 0
+ 5.7322 -0.0851 0.2518 C 0 0 0
+ 4.4242 1.1097 -1.4114 N 0 0 0
+ 6.2582 -0.0788 1.4867 O 0 0 0
+ 6.2958 -0.6713 -0.6419 O 0 0 0
+ 2.5888 -1.2260 0.0000 H 0 0 0
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+ 7.3927 -0.0652 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 5 8 2 0
+ 5 9 1 0
+ 7 10 1 0
+ 8 11 1 0
+ 8 12 1 0
+ 10 13 1 0
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+ 13 15 1 0
+ 13 16 2 0
+ 7 17 1 0
+ 7 18 1 0
+ 10 19 1 0
+ 14 20 1 0
+ 14 21 1 0
+ 15 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+145439-03-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -0.4850 -0.4397 -0.2722 C 0 0 0
+ -1.4594 0.5314 -0.0665 C 0 0 0
+ 0.7761 -0.2644 -0.8827 C 0 0 0
+ -1.0054 -1.6163 0.2520 N 0 0 0
+ -2.4920 -0.0628 0.5422 N 0 0 0
+ -1.3756 1.8675 -0.4252 N 0 0 0
+ 1.8240 0.1666 -0.1528 N 0 0 0
+ 0.9169 -0.5025 -2.0682 O 0 0 0
+ -2.2263 -1.3282 0.7367 C 0 0 0
+ -0.3480 -2.9254 0.2723 C 0 0 0
+ -2.4910 2.7737 -0.1404 C 0 0 0
+ 1.7040 0.3150 1.1230 N 0 0 0
+ 3.0993 0.4667 -0.8084 C 0 0 0
+ 2.6136 0.8060 1.7672 O 0 0 0
+ -0.4964 2.2527 0.0000 H 0 0 0
+ -2.9134 -1.9985 0.0000 H 0 0 0
+ -1.2058 -3.3562 0.0000 H 0 0 0
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+ -1.8857 3.5187 0.0000 H 0 0 0
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+ 11 20 1 0
+ 11 21 1 0
+ 11 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1576-67-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -3.6168 -2.4601 0.0012 C 0 0 0
+ -2.8292 -1.1753 0.0016 C 0 0 0
+ -1.4642 -1.2202 0.0004 C 0 0 0
+ -3.5003 0.0419 -0.0027 C 0 0 0
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+ -1.4115 1.2088 0.0014 C 0 0 0
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+ 1.4642 -1.2202 -0.0003 C 0 0 0
+ -0.6742 2.4154 0.0017 C 0 0 0
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+ 2.8136 1.2204 -0.0005 C 0 0 0
+ 2.8292 -1.1753 0.0000 C 0 0 0
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+ -4.5115 -1.9117 0.0000 H 0 0 0
+ -4.1652 -3.3548 0.0000 H 0 0 0
+ -2.7221 -3.0085 0.0000 H 0 0 0
+ -0.9673 -2.1445 0.0000 H 0 0 0
+ -4.5496 0.0543 0.0000 H 0 0 0
+ -3.3327 2.1324 0.0000 H 0 0 0
+ 0.9673 -2.1445 0.0000 H 0 0 0
+ -1.1875 3.3307 0.0000 H 0 0 0
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+ 13 26 1 0
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+ 16 28 1 0
+ 16 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+110004-69-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 55 1 V2000
+ -1.3755 0.7468 0.9034 C 0 0 0
+ -2.3469 -0.1383 0.4110 C 0 0 0
+ -1.4772 2.1082 0.5379 C 0 0 0
+ -0.3581 0.3035 1.7221 N 0 0 0
+ -3.4147 0.3736 -0.4510 C 0 0 0
+ -2.2966 -1.5112 0.7433 C 0 0 0
+ -2.5757 2.5415 -0.3286 C 0 0 0
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+ -3.4732 1.6685 -0.7723 N 0 0 0
+ -4.3831 -0.5153 -0.9406 C 0 0 0
+ -3.2302 -2.3639 0.2710 C 0 0 0
+ -2.6557 3.9064 -0.6802 C 0 0 0
+ -0.6801 4.3596 0.6117 C 0 0 0
+ 1.8777 -0.5852 1.9901 C 0 0 0
+ 1.0195 -0.1331 -0.2137 C 0 0 0
+ -4.3085 -1.8827 -0.5929 C 0 0 0
+ -1.7219 4.7771 -0.2116 C 0 0 0
+ -3.7692 4.3957 -1.5700 C 0 0 0
+ 3.0695 -1.0205 1.4356 C 0 0 0
+ 1.7112 -0.5945 3.3396 O 0 0 0
+ 2.2092 -0.5677 -0.7651 C 0 0 0
+ -5.2176 -2.7310 -1.0494 N 0 0 0
+ 3.2376 -1.0098 0.0574 C 0 0 0
+ 2.9237 -1.1000 3.9020 C 0 0 0
+ -5.1596 -3.8191 -0.7737 N 0 3 0
+ 4.4416 -1.4490 -0.5035 N 0 0 0
+ -5.1016 -4.9072 -0.4980 N 0 5 0
+ 5.3584 -0.4121 -1.4126 S 0 0 0
+ 5.9447 0.7975 -0.1945 C 0 0 0
+ 6.4135 -1.2453 -1.8728 O 0 0 0
+ 4.4047 0.1574 -2.2988 O 0 0 0
+ -0.7108 -0.5785 0.0000 H 0 0 0
+ -1.4205 -1.8785 0.0000 H 0 0 0
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+ -1.8963 5.7109 0.0000 H 0 0 0
+ -3.3870 5.2654 0.0000 H 0 0 0
+ -4.6389 4.7779 0.0000 H 0 0 0
+ -4.1514 3.5260 0.0000 H 0 0 0
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+ 3.2892 -0.2232 0.0000 H 0 0 0
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+ 6.7995 0.3832 0.0000 H 0 0 0
+ 6.3590 1.6523 0.0000 H 0 0 0
+ 5.0899 1.2118 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
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+ 25 46 1 0
+ 25 47 1 0
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+ 27 49 1 0
+ 30 50 1 0
+ 30 51 1 0
+ 30 52 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5344-87-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ 1.2074 -0.4383 -0.8679 N 0 0 0
+ 0.1588 -0.2009 -0.0550 C 0 0 0
+ 2.5070 -0.1533 -0.4346 C 0 0 0
+ -1.2466 -0.4043 -0.5593 C 0 0 0
+ 0.3464 0.1765 1.0823 O 0 0 0
+ 3.5694 -0.2280 -1.3255 C 0 0 0
+ 2.7363 0.2104 0.8861 C 0 0 0
+ -1.8578 -1.6336 0.1161 C 0 0 0
+ -2.3299 1.1813 -0.1380 Br 0 0 0
+ 4.8512 0.0544 -0.8949 C 0 0 0
+ 4.0200 0.4914 1.3103 C 0 0 0
+ -1.9688 -1.3859 1.6219 C 0 0 0
+ -3.2504 -1.8936 -0.4620 C 0 0 0
+ -0.9655 -2.8506 -0.1361 C 0 0 0
+ 5.0768 0.4111 0.4217 C 0 0 0
+ 1.2041 -1.4227 0.0000 H 0 0 0
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+ 5.4166 -0.7514 0.0000 H 0 0 0
+ 3.9513 1.4734 0.0000 H 0 0 0
+ -1.0705 -0.9833 0.0000 H 0 0 0
+ -2.3714 -0.4876 0.0000 H 0 0 0
+ -2.8671 -1.7885 0.0000 H 0 0 0
+ -3.4311 -0.9259 0.0000 H 0 0 0
+ -4.2181 -2.0743 0.0000 H 0 0 0
+ -3.0697 -2.8613 0.0000 H 0 0 0
+ -1.7594 -3.4327 0.0000 H 0 0 0
+ -0.3834 -3.6445 0.0000 H 0 0 0
+ -0.1716 -2.2685 0.0000 H 0 0 0
+ 5.9565 0.8530 0.0000 H 0 0 0
+ 2 1 1 0
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+ 14 29 1 0
+ 14 30 1 0
+ 15 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+138-42-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -2.5370 0.0089 -0.0700 S 0 0 0
+ -2.9155 -1.1804 -0.7493 O 0 0 0
+ -2.9151 1.3262 -0.4452 O 0 0 0
+ -3.0134 -0.1652 1.3650 O 0 0 0
+ -0.7752 0.0054 -0.0442 C 0 0 0
+ -0.0818 1.2010 -0.0441 C 0 0 0
+ -0.0866 -1.1931 -0.0183 C 0 0 0
+ 1.3007 1.1983 -0.0239 C 0 0 0
+ 1.2954 -1.1958 0.0020 C 0 0 0
+ 1.9892 0.0001 -0.0038 C 0 0 0
+ 3.4692 -0.0028 0.0179 N 0 3 0
+ 4.0760 -1.0587 0.0356 O 0 0 0
+ 4.0803 1.0508 0.0179 O 0 5 0
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+ 9 10 1 0
+ 4 14 1 0
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+ 7 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+98-57-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 2.3616 0.0000 -0.0225 S 0 0 0
+ 0.5996 0.0000 -0.0115 C 0 0 0
+ 2.7858 0.0043 1.7412 C 0 0 0
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+ 8 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+38914-97-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 52 1 V2000
+ -5.4737 1.1350 0.2609 C 0 0 0
+ -6.1067 1.2909 -0.9883 C 0 0 0
+ -5.1110 2.3014 0.9627 C 0 0 0
+ -5.2229 -0.1163 0.7811 N 0 0 0
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+ 25 51 1 0
+ 26 52 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64000-73-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ -0.1405 0.5328 -0.0188 C 0 0 0
+ -1.3744 1.1100 -0.3166 N 0 0 0
+ 0.9107 1.3500 0.5839 C 0 0 0
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+ 14 28 1 0
+ 14 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2381-15-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.6070 0.0032 -0.0024 C 0 0 0
+ -2.0075 -0.4440 -0.0016 C 0 0 0
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+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+41340-25-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 44 1 V2000
+ 1.9779 0.2948 -0.4169 C 0 0 0
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+ 21 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+77-90-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 62 61 1 V2000
+ -0.0052 0.5734 0.1638 C 0 0 0
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+ 28 62 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1955-45-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.7119 -0.1470 0.0020 C 0 0 0
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+ 0.6123 1.2374 0.6651 C 0 0 0
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+ 5 14 1 0
+ 5 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+53609-64-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 24 1 V2000
+ 0.0057 -0.5538 -0.6621 N 0 0 0
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+ 10 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+ 11 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78-89-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.0549 0.6533 -0.3869 C 0 0 0
+ -1.3002 0.5679 0.3183 C 0 0 0
+ 0.7798 1.9265 0.0540 C 0 0 0
+ 1.0502 -0.7860 0.0472 Cl 0 0 0
+ -1.9773 -0.6212 -0.0936 O 0 0 0
+ -0.5078 1.5546 0.0000 H 0 0 0
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+ -2.5031 -1.5445 0.0000 H 0 0 0
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+ 2 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+34798-80-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ -1.0101 0.9751 -1.0910 C 0 0 0
+ -2.5393 0.9356 -1.0666 C 0 0 0
+ -3.0272 1.4076 0.2336 N 0 0 0
+ -2.5902 0.4368 1.2426 C 0 0 0
+ -1.0637 0.4489 1.3454 C 0 0 0
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+ -0.8500 -1.3794 -0.3204 C 0 0 0
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+ 12 29 1 0
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+ 14 31 1 0
+ 15 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+119631-00-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ -4.0993 0.7388 0.0019 C 0 0 0
+ -4.4569 -0.6047 0.0000 C 0 0 0
+ -2.7610 1.1001 0.0024 C 0 0 0
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+ 18 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97-77-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 35 1 V2000
+ 3.3712 -0.2757 0.0005 N 0 0 0
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+ 4.3925 0.2517 -0.9078 C 0 0 0
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+ 16 34 1 0
+ 16 35 1 0
+ 16 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+90-41-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 0.8170 0.1871 -0.0011 C 0 0 0
+ -0.6651 0.2397 -0.0018 C 0 0 0
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+ 12 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+66734-13-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 73 76 1 V2000
+ 1.6688 -0.6887 0.1348 C 0 0 2
+ 0.3381 -0.0546 -0.2574 C 0 0 2
+ 1.7035 -0.6434 1.6829 C 0 0 1
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+ 34 73 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+632-21-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ -0.0001 -0.7647 -0.0008 C 0 0 0
+ -1.2181 -0.0107 -0.4686 C 0 0 0
+ 1.2184 -0.0118 0.4679 C 0 0 0
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+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
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+ 3 7 1 0
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+ 2 9 1 0
+ 3 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+298-81-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ 0.6514 -0.1126 -0.0914 C 0 0 0
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+ 16 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98600-98-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 40 1 V2000
+ 0.2352 -0.2032 -0.1216 C 0 0 0
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+ 14 30 1 0
+ 15 31 1 0
+ 16 32 1 0
+ 17 33 1 0
+ 18 34 1 0
+ 19 35 1 0
+ 20 36 1 0
+ 21 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+150-13-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.5586 0.0198 -0.0011 C 0 0 0
+ -2.0323 0.0413 -0.0006 C 0 0 0
+ 0.1597 1.2198 0.0005 C 0 0 0
+ 0.1245 -1.2006 0.0026 C 0 0 0
+ -2.7230 -1.1159 -0.0021 O 0 0 0
+ -2.6245 1.1024 0.0013 O 0 0 0
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+ 2.2077 -0.0144 -0.0012 C 0 0 0
+ 3.5977 -0.0285 -0.0017 N 0 0 0
+ -0.3480 2.1313 0.0000 H 0 0 0
+ -0.4076 -2.0981 0.0000 H 0 0 0
+ -3.2578 -2.0118 0.0000 H 0 0 0
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+ 8 9 2 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 10 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2243-61-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -0.2394 0.7083 -0.0021 C 0 0 0
+ -0.2393 -0.7084 -0.0014 C 0 0 0
+ 0.9886 1.4022 -0.0008 C 0 0 0
+ -1.4633 1.3969 0.0017 C 0 0 0
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+ -2.6307 0.6966 0.0061 C 0 0 0
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+ -2.6306 -0.6970 -0.0036 C 0 0 0
+ -1.4779 2.4451 0.0000 H 0 0 0
+ -1.4776 -2.4453 0.0000 H 0 0 0
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+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+22071-15-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 34 1 V2000
+ 0.3977 -0.8133 -0.3381 C 0 0 0
+ -0.7757 -0.8050 0.4199 C 0 0 0
+ 1.6883 -1.1530 0.2958 C 0 0 0
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+ -4.9977 1.1443 1.2607 O 0 0 0
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+ -0.9034 -1.7609 0.0000 H 0 0 0
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+ -0.7370 0.7620 0.0000 H 0 0 0
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+ 16 31 1 0
+ 17 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2039-87-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.3739 0.6348 0.0020 C 0 0 0
+ -0.3673 -0.5484 0.0001 C 0 0 0
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+ 4 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+120388-69-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 37 1 V2000
+ 0.3073 -0.0831 -0.0011 C 0 0 0
+ -1.0363 0.3320 -0.0005 C 0 0 0
+ 1.3368 0.8746 0.0002 C 0 0 0
+ 0.6159 -1.5131 0.0031 C 0 0 0
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+ -0.4562 -2.4359 0.0075 C 0 0 0
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+ 17 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+ 22 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+114480-41-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ 0.2518 0.1453 -0.0041 C 0 0 0
+ 0.1407 -1.2487 -0.0024 C 0 0 0
+ 1.5852 0.7398 -0.0018 C 0 0 0
+ -0.9960 0.6506 -0.0024 N 0 0 0
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+ -3.2443 -0.1690 0.0029 N 0 0 0
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+ -3.7805 1.0675 0.0024 C 0 0 0
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+ 18 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+80-70-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ -0.0105 -0.4649 -0.1987 C 0 0 0
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+ -0.0383 -1.6659 -0.7043 N 0 0 0
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+ 8 20 1 0
+ 8 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+80734-02-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 57 59 1 V2000
+ -1.6715 -1.8431 -1.2313 N 0 0 0
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+ -0.6296 -0.9772 -0.6979 C 0 0 2
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+ 33 57 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6317-18-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 0.0000 -0.5357 0.0000 C 0 0 0
+ -1.4778 0.5093 0.0000 S 0 0 0
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+ -3.1218 -0.2480 0.0000 C 0 0 0
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+ 1 2 1 0
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+ 3 5 1 0
+ 4 6 3 0
+ 5 7 3 0
+ 1 8 1 0
+ 1 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50-79-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.4316 0.4292 0.0031 C 0 0 0
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+ 3 12 1 0
+ 5 13 1 0
+ 8 14 1 0
+ 10 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+581-50-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.7117 0.0246 -0.0184 C 0 0 0
+ -0.7716 -0.0008 -0.0128 C 0 0 0
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+ 10 12 2 0
+ 3 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 7 16 1 0
+ 9 17 1 0
+ 10 18 1 0
+ 11 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+82389-36-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ -0.8336 -2.6297 0.4201 C 0 0 0
+ -2.0893 -2.1499 -0.3106 C 0 0 0
+ 0.2538 -1.5954 0.2823 C 0 0 0
+ -1.9486 -2.0598 1.1086 O 0 0 0
+ -1.8264 -0.8006 -0.9282 C 0 0 0
+ 0.2812 -0.5055 1.1332 C 0 0 0
+ 1.2251 -1.7411 -0.6907 C 0 0 0
+ -2.5321 0.3889 -0.4252 C 0 0 0
+ -1.0335 -0.6950 -1.8394 O 0 0 0
+ 1.2762 0.4440 1.0096 C 0 0 0
+ 2.2232 -0.7949 -0.8196 C 0 0 0
+ -2.3578 1.6271 -1.0521 C 0 0 0
+ -3.3847 0.2860 0.6783 C 0 0 0
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+ -3.0223 2.7367 -0.5750 C 0 0 0
+ -4.0424 1.4053 1.1436 C 0 0 0
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+ -3.8603 2.6279 0.5215 C 0 0 0
+ 4.5453 0.9236 0.1216 C 0 0 0
+ 5.6210 1.9783 0.0833 C 0 0 0
+ 4.8362 -0.2314 0.3505 O 0 0 0
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+ 13 29 1 0
+ 15 30 1 0
+ 16 31 1 0
+ 17 32 1 0
+ 18 33 1 0
+ 20 34 1 0
+ 20 35 1 0
+ 20 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+103-11-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 32 1 V2000
+ 0.8989 0.5257 -0.1146 C 0 0 0
+ -0.2985 -0.3783 -0.4146 C 0 0 0
+ 2.1623 -0.0808 -0.7285 C 0 0 0
+ 0.6547 1.9116 -0.7152 C 0 0 0
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+ 13 32 1 0
+ 13 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+59230-81-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
+ -0.2824 -0.8548 -0.2240 C 0 0 0
+ 0.3203 -2.1164 0.2101 C 0 0 0
+ 0.5151 0.2312 -0.5435 C 0 0 0
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+ 20 35 1 0
+ 21 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+124-04-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ 3.1337 0.0006 -0.0012 C 0 0 0
+ 1.7957 0.6940 -0.0001 C 0 0 0
+ 4.2645 0.7238 -0.0006 O 0 0 0
+ 3.1886 -1.2064 0.0023 O 0 0 0
+ 0.6792 -0.3520 -0.0012 C 0 0 0
+ -0.6792 0.3520 0.0000 C 0 0 0
+ -1.7957 -0.6940 -0.0011 C 0 0 0
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+ 7 19 1 0
+ 9 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99-73-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.2027 -0.2953 0.0061 C 0 0 0
+ 0.6160 -1.4293 0.0059 C 0 0 0
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+ 6 9 1 0
+ 2 12 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+27032-78-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -2.2059 0.9556 -0.0003 O 0 0 0
+ -1.1805 0.3031 -0.0013 C 0 0 0
+ 0.0000 0.9382 0.0001 N 0 0 0
+ -1.2562 -1.0437 0.0018 N 0 0 0
+ 1.1805 0.3031 -0.0004 C 0 0 0
+ 0.0000 -1.8118 0.0010 C 0 0 0
+ 2.2059 0.9556 0.0014 O 0 0 0
+ 1.2562 -1.0437 -0.0024 N 0 0 0
+ 0.0000 1.9467 0.0000 H 0 0 0
+ -2.1494 -1.5120 0.0000 H 0 0 0
+ -0.6547 -2.5789 0.0000 H 0 0 0
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+ 7 5 2 0
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+ 4 10 1 0
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+ 6 12 1 0
+ 8 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5623-11-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ 0.8431 -0.1185 0.0719 C 0 0 0
+ -0.3831 0.4861 0.3937 C 0 0 0
+ 1.9732 0.6864 -0.1512 C 0 0 0
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+ -2.6409 -0.0704 -0.0817 C 0 0 0
+ -3.8994 -0.8301 0.2501 C 0 0 0
+ -2.6442 0.7462 -0.9783 O 0 0 0
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+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4436-24-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.3843 -0.1627 0.3890 C 0 0 0
+ -1.0533 -0.3609 0.7953 C 0 0 0
+ 0.9216 1.1101 0.3479 C 0 0 0
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+ 8 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57-11-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 55 1 V2000
+ 1.6930 -0.3089 -0.0034 C 0 0 0
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+ 19 53 1 0
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+ 20 55 1 0
+ 20 56 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+119-64-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ 0.0234 0.6878 0.0329 C 0 0 0
+ 0.0234 -0.6876 -0.0337 C 0 0 0
+ 1.2299 1.3749 0.0622 C 0 0 0
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+ 10 21 1 0
+ 10 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4097-53-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ -0.9443 0.0008 -0.0033 C 0 0 0
+ -2.4279 0.0016 -0.0024 C 0 0 0
+ -0.2455 1.2043 -0.0775 C 0 0 0
+ -0.2466 -1.2034 0.0761 C 0 0 0
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+ -4.5066 0.9667 0.7123 C 0 0 0
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+ 1.8767 2.4782 -0.1570 N 0 3 0
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+ -5.1964 0.0026 -0.0001 C 0 0 0
+ 3.1845 -0.0014 -0.0046 O 0 0 0
+ 1.5167 3.4341 0.5064 O 0 0 0
+ 2.8480 2.5736 -0.8857 O 0 5 0
+ 1.5145 -3.4366 -0.5019 O 0 0 0
+ 2.8436 -2.5737 0.8907 O 0 5 0
+ -0.7603 2.1014 0.0000 H 0 0 0
+ -0.7623 -2.1000 0.0000 H 0 0 0
+ -2.6586 -1.8922 0.0000 H 0 0 0
+ -2.6562 1.8923 0.0000 H 0 0 0
+ -4.9843 -1.8836 0.0000 H 0 0 0
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+ 3 20 1 0
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+ 5 22 1 0
+ 6 23 1 0
+ 9 24 1 0
+ 10 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5776-38-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -2.4059 1.1970 -0.1656 C 0 0 0
+ -3.2194 0.1731 0.3593 C 0 0 0
+ -1.0938 0.8932 -0.6112 C 0 0 0
+ -2.8976 2.5089 -0.2377 C 0 0 0
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+ -4.5073 0.4817 0.7945 C 0 0 0
+ -0.6345 -0.4453 -0.5147 C 0 0 0
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+ -3.6131 -2.1645 0.9923 C 0 0 0
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+ 1 2 2 0
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+ 11 24 1 0
+ 11 25 1 0
+ 12 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+610-67-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.8786 0.0757 -0.0029 C 0 0 0
+ -0.4700 0.4001 -0.0010 C 0 0 0
+ 1.8292 1.0784 -0.0021 C 0 0 0
+ 1.2990 -1.3434 0.0003 N 0 3 0
+ -0.8609 1.7314 0.0017 C 0 0 0
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+ -2.6826 0.0595 0.0003 C 0 0 0
+ -3.7878 -0.9985 -0.0010 C 0 0 0
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+ -2.1137 0.9265 0.0000 H 0 0 0
+ -3.4798 0.7227 0.0000 H 0 0 0
+ -4.5049 -0.2494 0.0000 H 0 0 0
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+ 7 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+ 12 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91540-29-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 44 1 V2000
+ 0.0494 1.0694 1.1304 C 0 0 0
+ -0.3078 -0.4232 1.1959 C 0 0 0
+ -0.8624 0.4545 0.1566 N 0 0 0
+ 1.3321 1.4603 0.4357 C 0 0 0
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+ 2.6735 -1.8847 -0.6409 C 0 0 0
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+ -0.3615 1.9320 0.0000 H 0 0 0
+ -1.0588 -1.0138 0.0000 H 0 0 0
+ -1.7629 1.6350 0.0000 H 0 0 0
+ -2.9154 1.4614 0.0000 H 0 0 0
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+ -6.1235 -0.9014 0.0000 H 0 0 0
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+ 20 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+10540-29-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 57 59 1 V2000
+ -1.9961 0.1877 0.1689 C 0 0 0
+ -2.4203 -1.0751 0.4208 C 0 0 0
+ -0.5536 0.4610 -0.0131 C 0 0 0
+ -2.9766 1.2917 0.0700 C 0 0 0
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+ -3.8029 -1.3095 0.9726 C 0 0 0
+ -0.0402 0.6871 -1.2911 C 0 0 0
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+ -3.2433 2.0935 1.1804 C 0 0 0
+ -3.6342 1.5390 -1.1359 C 0 0 0
+ -0.8589 -2.8436 1.2097 C 0 0 0
+ -1.3579 -2.6832 -1.1515 C 0 0 0
+ -4.7367 -1.7438 -0.1589 C 0 0 0
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+ -4.1586 3.1212 1.0816 C 0 0 0
+ -4.5471 2.5696 -1.2215 C 0 0 0
+ -0.0276 -3.9129 0.9527 C 0 0 0
+ -0.5228 -3.7539 -1.3918 C 0 0 0
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+ 6.2194 0.3419 -0.0244 N 0 0 0
+ 6.9125 0.9036 -1.1915 C 0 0 0
+ 7.2597 -0.1591 0.8837 C 0 0 0
+ -3.5871 -0.5192 0.0000 H 0 0 0
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+ 28 56 1 0
+ 28 57 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+18031-40-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -1.1688 -0.0481 0.3954 C 0 0 1
+ -0.4305 -1.0863 -0.4582 C 0 0 0
+ -0.6516 1.3432 0.0238 C 0 0 0
+ -2.6472 -0.1260 0.1140 C 0 0 0
+ 1.0352 -1.1218 -0.0207 C 0 0 0
+ 0.8491 1.3597 0.0477 C 0 0 0
+ -3.1625 0.1169 -1.2812 C 0 0 0
+ -3.4844 -0.4050 1.0822 C 0 0 0
+ 1.5948 0.2703 0.0240 C 0 0 0
+ 3.0487 0.4290 0.0429 C 0 0 0
+ 3.7660 -0.5493 0.0226 O 0 0 0
+ -0.0813 0.0953 0.0000 H 0 0 0
+ -1.4391 -1.5175 0.0000 H 0 0 0
+ -0.2234 -2.1635 0.0000 H 0 0 0
+ -0.5298 2.4333 0.0000 H 0 0 0
+ -1.7187 1.5971 0.0000 H 0 0 0
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+ -2.6948 1.1091 0.0000 H 0 0 0
+ -4.1547 0.5846 0.0000 H 0 0 0
+ -3.6302 -0.8753 0.0000 H 0 0 0
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+ 8 23 1 0
+ 8 24 1 0
+ 10 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+33942-93-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ -0.6120 -0.0273 -0.0017 C 0 0 0
+ -2.0450 -0.3627 -0.0016 C 0 0 0
+ -0.2331 1.3402 0.0005 C 0 0 0
+ 0.2921 -0.9945 0.0017 N 0 0 0
+ -3.0002 0.6747 0.0007 C 0 0 0
+ -2.4691 -1.6933 -0.0034 C 0 0 0
+ 1.1180 1.6900 0.0004 C 0 0 0
+ -1.2562 2.3835 0.0032 C 0 0 0
+ 1.5959 -0.7310 0.0018 C 0 0 0
+ -2.5661 2.0688 0.0024 C 0 0 0
+ -4.3641 0.3531 0.0008 C 0 0 0
+ -3.8157 -1.9782 -0.0027 C 0 0 0
+ 2.0626 0.6583 -0.0021 C 0 0 0
+ 2.5558 -1.7616 0.0062 C 0 0 0
+ -4.7548 -0.9546 -0.0013 C 0 0 0
+ 3.4456 0.9166 -0.0023 C 0 0 0
+ 3.8782 -1.4472 0.0069 C 0 0 0
+ 4.3195 -0.1253 -0.0047 C 0 0 0
+ 5.8000 0.1561 -0.0049 C 0 0 0
+ -1.7659 -2.4707 0.0000 H 0 0 0
+ 1.4158 2.6951 0.0000 H 0 0 0
+ -0.9668 3.3910 0.0000 H 0 0 0
+ -3.2824 2.8341 0.0000 H 0 0 0
+ -5.0832 1.1158 0.0000 H 0 0 0
+ -4.1354 -2.9765 0.0000 H 0 0 0
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+ -5.7764 -1.1895 0.0000 H 0 0 0
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+ 4.5858 -2.2206 0.0000 H 0 0 0
+ 5.9957 -0.8737 0.0000 H 0 0 0
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+ 5.6043 1.1859 0.0000 H 0 0 0
+ 1 2 1 0
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+ 19 30 1 0
+ 19 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+920-66-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 1.2492 -0.1056 -0.0583 C 0 0 0
+ 0.0000 0.5725 -0.6245 C 0 0 0
+ 1.2492 0.0065 1.3362 F 0 0 0
+ 1.2492 -1.4577 -0.4175 F 0 0 0
+ 2.3915 0.5144 -0.5760 F 0 0 0
+ -1.2492 -0.1056 -0.0583 C 0 0 0
+ 0.0000 1.9536 -0.2576 O 0 0 0
+ -2.3915 0.5144 -0.5760 F 0 0 0
+ -1.2492 -1.4577 -0.4175 F 0 0 0
+ -1.2492 0.0065 1.3362 F 0 0 0
+ 0.0000 -0.4416 0.0000 H 0 0 0
+ 0.0000 2.9677 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 6 8 1 0
+ 6 9 1 0
+ 6 10 1 0
+ 2 11 1 0
+ 7 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+22349-59-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.4166 -0.3938 -0.0021 C 0 0 0
+ -1.0372 -0.2061 -0.0014 C 0 0 0
+ 1.2483 0.7486 -0.0006 C 0 0 0
+ 0.9896 -1.6669 0.0014 C 0 0 0
+ -1.5515 1.1100 0.0009 C 0 0 0
+ -1.9147 -1.2920 -0.0034 C 0 0 0
+ 0.6715 2.0400 0.0022 C 0 0 0
+ 2.6403 0.5806 -0.0013 C 0 0 0
+ 2.3491 -1.7973 0.0011 C 0 0 0
+ 0.1118 -2.8919 0.0061 C 0 0 0
+ -0.6657 2.2126 0.0019 C 0 0 0
+ -2.9406 1.3010 0.0016 C 0 0 0
+ -3.2628 -1.0729 -0.0031 C 0 0 0
+ 3.1706 -0.6761 -0.0034 C 0 0 0
+ 3.5473 1.7841 -0.0001 C 0 0 0
+ -3.7726 0.2202 0.0001 C 0 0 0
+ -1.5401 -2.2722 0.0000 H 0 0 0
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+ 2.7783 -2.7548 0.0000 H 0 0 0
+ -0.7412 -2.2807 0.0000 H 0 0 0
+ -0.4994 -3.7449 0.0000 H 0 0 0
+ 0.9648 -3.5031 0.0000 H 0 0 0
+ -1.0577 3.1860 0.0000 H 0 0 0
+ -3.3386 2.2719 0.0000 H 0 0 0
+ -3.9211 -1.8900 0.0000 H 0 0 0
+ 4.2128 -0.7981 0.0000 H 0 0 0
+ 4.3853 1.1525 0.0000 H 0 0 0
+ 4.1789 2.6221 0.0000 H 0 0 0
+ 2.7093 2.4157 0.0000 H 0 0 0
+ -4.8116 0.3669 0.0000 H 0 0 0
+ 1 2 1 0
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+ 14 26 1 0
+ 15 27 1 0
+ 15 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+590-86-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.1489 -0.5443 -0.4817 C 0 0 0
+ -1.0372 -0.0372 0.3410 C 0 0 0
+ 1.3548 0.3172 -0.2082 C 0 0 0
+ -1.3457 1.4101 -0.0476 C 0 0 0
+ -2.2615 -0.9118 0.0634 C 0 0 0
+ 2.3575 -0.1756 0.2501 O 0 0 0
+ -0.4650 -1.4689 0.0000 H 0 0 0
+ 0.9470 -1.3156 0.0000 H 0 0 0
+ -0.1801 0.6679 0.0000 H 0 0 0
+ 1.2642 1.4234 0.0000 H 0 0 0
+ -0.2602 1.6415 0.0000 H 0 0 0
+ -1.5771 2.4956 0.0000 H 0 0 0
+ -2.4312 1.1787 0.0000 H 0 0 0
+ -2.9066 -0.0087 0.0000 H 0 0 0
+ -3.1646 -1.5569 0.0000 H 0 0 0
+ -1.6164 -1.8149 0.0000 H 0 0 0
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+ 2 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+189-55-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 43 1 V2000
+ 0.7023 -0.4536 -0.0018 C 0 0 0
+ -0.7023 -0.4536 -0.0017 C 0 0 0
+ 1.3981 0.7695 -0.0008 C 0 0 0
+ 1.4288 -1.7244 0.0030 C 0 0 0
+ -1.3981 0.7695 -0.0004 C 0 0 0
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+ 0.6810 1.9761 0.0008 C 0 0 0
+ 2.8134 -1.7195 0.0033 C 0 0 0
+ 0.6744 -2.9783 0.0078 C 0 0 0
+ -2.8611 0.7369 -0.0002 C 0 0 0
+ -0.6810 1.9761 0.0010 C 0 0 0
+ -2.8134 -1.7195 -0.0025 C 0 0 0
+ -0.6744 -2.9784 -0.0031 C 0 0 0
+ 3.5319 -0.5113 -0.0021 C 0 0 0
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+ -3.5319 -0.5113 -0.0012 C 0 0 0
+ -3.6052 1.9214 0.0016 C 0 0 0
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+ -4.9403 -0.5279 -0.0010 C 0 0 0
+ -4.9682 1.8672 0.0022 C 0 0 0
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+ -3.3358 -2.6343 0.0000 H 0 0 0
+ -1.1929 -3.8954 0.0000 H 0 0 0
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+ -5.4571 -1.4459 0.0000 H 0 0 0
+ -5.5246 2.7617 0.0000 H 0 0 0
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+ -6.6858 0.6252 0.0000 H 0 0 0
+ 1 2 2 0
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+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+ 23 37 1 0
+ 24 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1488-25-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 14 1 V2000
+ -0.9268 0.7700 0.4631 C 0 0 0
+ -0.9269 -0.7700 0.4631 C 0 0 0
+ -1.3544 0.0000 -0.6622 O 0 0 0
+ 0.3784 1.4571 0.1271 C 0 0 0
+ 0.3783 -1.4572 0.1270 C 0 0 0
+ 1.4507 0.7309 -0.1491 C 0 0 0
+ 1.4507 -0.7309 -0.1491 C 0 0 0
+ -1.6496 1.5092 0.0000 H 0 0 0
+ -1.6498 -1.5091 0.0000 H 0 0 0
+ 0.4356 2.4894 0.0000 H 0 0 0
+ 0.4355 -2.4895 0.0000 H 0 0 0
+ 2.3640 1.2154 0.0000 H 0 0 0
+ 2.3640 -1.2154 0.0000 H 0 0 0
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+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 4 6 2 0
+ 5 7 2 0
+ 2 3 1 0
+ 6 7 1 0
+ 1 8 1 0
+ 2 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1874-24-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.2273 0.0836 -0.0039 C 0 0 0
+ -1.3648 -0.6427 -0.0036 O 0 0 0
+ -0.5792 1.4180 -0.0010 C 0 0 0
+ 1.0910 -0.4313 -0.0015 C 0 0 0
+ -2.4207 0.1824 -0.0005 C 0 0 0
+ -1.9814 1.4608 0.0011 C 0 0 0
+ 2.1509 0.4168 -0.0021 C 0 0 0
+ -3.8400 -0.2385 0.0012 N 0 3 0
+ 3.4670 -0.0972 0.0003 C 0 0 0
+ -4.7237 0.5997 0.0039 O 0 0 0
+ -4.1240 -1.4229 -0.0001 O 0 5 0
+ 4.5211 0.7463 -0.0004 O 0 0 0
+ 3.6504 -1.3004 0.0030 O 0 0 0
+ 5.6983 -0.0638 0.0025 C 0 0 0
+ 0.0531 2.2132 0.0000 H 0 0 0
+ 1.2441 -1.4357 0.0000 H 0 0 0
+ -2.5589 2.2966 0.0000 H 0 0 0
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+ 5.1224 -0.9007 0.0000 H 0 0 0
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+ 5 6 2 0
+ 3 15 1 0
+ 4 16 1 0
+ 6 17 1 0
+ 7 18 1 0
+ 14 19 1 0
+ 14 20 1 0
+ 14 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+41830-80-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 39 1 V2000
+ -5.1355 0.0077 -0.0794 C 0 0 0
+ -6.2583 0.9244 -0.3233 C 0 0 0
+ -3.9456 0.5098 0.4891 C 0 0 0
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+ -6.1176 2.2871 0.0182 C 0 0 0
+ -7.4545 0.4726 -0.8833 C 0 0 0
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+ -3.8282 1.8548 0.8173 C 0 0 0
+ -4.2590 -2.1252 -0.1809 C 0 0 0
+ -4.8598 2.7474 0.6044 C 0 0 0
+ -7.1798 3.1688 -0.2099 C 0 0 0
+ -8.4829 1.3632 -1.0955 C 0 0 0
+ -3.0082 -1.6308 0.4040 C 0 0 0
+ -4.3899 -3.4962 -0.5141 C 0 0 0
+ -4.7031 4.0773 0.9453 N 0 0 0
+ -8.3402 2.7040 -0.7597 C 0 0 0
+ -1.9763 -2.4884 0.6257 C 0 0 0
+ -3.3631 -4.3449 -0.2934 C 0 0 0
+ -2.1123 -3.8531 0.2870 C 0 0 0
+ -1.1082 -4.6912 0.5015 N 0 0 0
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+ 10.5672 1.5323 -0.3945 O 0 0 0
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+ -7.6307 -0.5164 0.0000 H 0 0 0
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+ -7.0238 4.1611 0.0000 H 0 0 0
+ -9.4174 0.9948 0.0000 H 0 0 0
+ -5.3181 -3.8804 0.0000 H 0 0 0
+ -3.7803 4.4743 0.0000 H 0 0 0
+ -5.5083 4.6779 0.0000 H 0 0 0
+ -9.1412 3.3103 0.0000 H 0 0 0
+ -1.0468 -2.1074 0.0000 H 0 0 0
+ -3.5212 -5.3369 0.0000 H 0 0 0
+ -0.3370 -5.3349 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 5 10 2 0
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+ 14 30 1 0
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+ 15 32 1 0
+ 16 33 1 0
+ 17 34 1 0
+ 18 35 1 0
+ 20 36 1 0
+ 22 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+606-22-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 1.2019 -0.3759 0.0235 C 0 0 0
+ -0.0001 0.3203 -0.0006 C 0 0 0
+ 2.4849 0.3618 0.0524 N 0 3 0
+ 1.1983 -1.7567 0.0261 C 0 0 0
+ -1.2017 -0.3758 -0.0277 C 0 0 0
+ -0.0003 1.7170 0.0021 N 0 0 0
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+ 2.6934 1.1871 0.9236 O 0 5 0
+ -0.0001 -2.4467 0.0048 C 0 0 0
+ -2.4849 0.3617 -0.0529 N 0 3 0
+ -1.1980 -1.7570 -0.0307 C 0 0 0
+ -3.3307 0.1414 0.7953 O 0 0 0
+ -2.6949 1.1890 -0.9218 O 0 5 0
+ 2.0951 -2.2768 0.0000 H 0 0 0
+ 0.8974 2.2355 0.0000 H 0 0 0
+ -0.8982 2.2352 0.0000 H 0 0 0
+ -0.0001 -3.4834 0.0000 H 0 0 0
+ -2.0948 -2.2771 0.0000 H 0 0 0
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+ 10 12 2 0
+ 10 13 1 0
+ 9 11 2 0
+ 4 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 9 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+76-44-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ 0.9939 -2.0655 1.6636 Cl 0 0 0
+ 0.3609 -0.8307 0.5123 C 0 0 0
+ 1.1452 -0.6661 -0.8266 C 0 0 0
+ -1.0953 -1.0578 -0.0353 C 0 0 0
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+ 2.2696 0.3537 -0.5858 C 0 0 0
+ -1.2057 -2.4856 -1.1308 Cl 0 0 0
+ -2.3259 -1.1175 1.2811 Cl 0 0 0
+ -1.1151 0.3046 -0.8189 C 0 0 0
+ 1.0921 1.2463 2.4170 Cl 0 0 0
+ -0.6092 1.2625 0.2850 C 0 0 0
+ 0.7637 1.4563 -1.9727 C 0 0 0
+ 3.8232 -0.3031 -1.2228 Cl 0 0 0
+ 1.8964 1.5928 -1.3539 C 0 0 0
+ -2.6613 0.7463 -1.6344 Cl 0 0 0
+ -1.0755 2.9224 0.4870 Cl 0 0 0
+ 1.6096 -1.5764 0.0000 H 0 0 0
+ -0.2546 -0.8363 0.0000 H 0 0 0
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+ 0.1592 2.2802 0.0000 H 0 0 0
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+ 2 1 1 0
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+ 3 18 1 0
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+ 13 21 1 0
+ 15 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5557-27-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 38 1 V2000
+ 1.5023 0.6316 -0.2337 C 0 0 0
+ 1.4595 -0.7644 -0.1211 C 0 0 0
+ 0.4507 1.3790 -0.5877 O 0 0 0
+ 2.7189 1.2747 0.0316 C 0 0 0
+ 0.1670 -1.4424 -0.3629 C 0 0 0
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+ -0.7626 0.8451 -0.4143 C 0 0 0
+ 3.8386 0.5447 0.3772 C 0 0 0
+ 2.7973 2.6305 -0.0525 O 0 0 0
+ -0.9989 -0.5366 -0.3329 C 0 0 0
+ 0.0730 -2.6393 -0.5682 O 0 0 0
+ 3.7899 -0.8363 0.4675 C 0 0 0
+ 2.5420 -2.8529 0.2969 O 0 0 0
+ -1.8573 1.7036 -0.3120 C 0 0 0
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+ -2.2978 -1.0450 -0.2172 C 0 0 0
+ -3.1379 1.1997 -0.1692 C 0 0 0
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+ -4.1860 2.0558 -0.0659 O 0 0 0
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+ -3.5010 2.8861 0.0000 H 0 0 0
+ -4.9211 3.1882 0.0000 H 0 0 0
+ -5.2232 1.7681 0.0000 H 0 0 0
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+ 21 31 1 0
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+ 22 34 1 0
+ 22 35 1 0
+ 22 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+548-39-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ 0.3417 -0.0019 -0.0019 C 0 0 0
+ -0.9553 -0.5561 -0.0011 C 0 0 0
+ 0.5120 1.4012 -0.0006 C 0 0 0
+ 1.4705 -0.8512 0.0019 C 0 0 0
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+ -0.6614 2.2700 0.0006 C 0 0 0
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+ -1.9087 1.7464 0.0014 C 0 0 0
+ -3.2475 -0.1060 0.0010 O 0 0 0
+ 0.0063 -2.7652 -0.0044 C 0 0 0
+ 2.9042 1.0862 -0.0025 C 0 0 0
+ -2.0711 -2.3593 0.0000 H 0 0 0
+ -0.5357 3.3129 0.0000 H 0 0 0
+ 1.9431 2.9706 0.0000 H 0 0 0
+ 2.1107 -2.8871 0.0000 H 0 0 0
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+ 10 19 1 0
+ 11 20 1 0
+ 13 21 1 0
+ 14 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1838-94-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.1852 -0.0219 -0.5731 C 0 0 0
+ -2.1069 0.3270 0.2899 C 0 0 0
+ 0.2295 -0.2580 -0.1106 C 0 0 0
+ 0.5879 -1.7092 0.2156 C 0 0 0
+ 1.3279 0.6342 -0.6921 C 0 0 0
+ 0.8608 0.7716 0.6533 O 0 0 0
+ -1.4415 -0.9715 0.0000 H 0 0 0
+ -2.2653 1.2977 0.0000 H 0 0 0
+ -2.8684 -0.2955 0.0000 H 0 0 0
+ -0.3670 -1.9450 0.0000 H 0 0 0
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+ 2 1 2 0
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+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3081-14-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 58 58 1 V2000
+ -1.3954 1.3435 -0.0205 C 0 0 0
+ -2.7949 1.3485 -0.0577 N 0 0 0
+ -0.6955 2.5416 -0.0685 C 0 0 0
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+ 7.1129 -3.1206 0.0000 H 0 0 0
+ 7.0855 -1.6566 0.0000 H 0 0 0
+ 4.2871 -2.3638 0.0000 H 0 0 0
+ 4.9018 -3.6927 0.0000 H 0 0 0
+ 6.2307 -3.0780 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
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+ 4 7 2 0
+ 5 8 1 0
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+ 21 53 1 0
+ 21 54 1 0
+ 21 55 1 0
+ 22 56 1 0
+ 22 57 1 0
+ 22 58 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+161697-01-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
+ 0.3130 0.3727 -0.1200 C 0 0 0
+ 0.0940 -1.0287 -0.1106 C 0 0 0
+ -0.7319 1.2040 -0.2092 N 0 0 0
+ 1.6250 0.8659 -0.0411 C 0 0 0
+ -1.1542 -1.5012 -0.1911 N 0 0 0
+ 1.1933 -1.9017 -0.0172 C 0 0 0
+ -1.9486 0.7143 -0.2872 C 0 0 0
+ 2.6791 -0.0168 0.0441 C 0 0 0
+ 1.8786 2.3514 -0.0491 C 0 0 0
+ -2.1635 -0.6649 -0.2780 C 0 0 0
+ 2.4531 -1.3998 0.0632 C 0 0 0
+ -3.1244 1.6515 -0.3878 C 0 0 0
+ 3.9833 0.4707 0.1221 N 0 0 0
+ -3.5692 -1.2005 -0.3686 C 0 0 0
+ -3.1275 2.5967 0.8153 C 0 0 0
+ 5.1096 -0.4617 0.2129 C 0 0 0
+ -3.8589 -2.0810 0.8486 C 0 0 0
+ 1.0412 -2.9361 0.0000 H 0 0 0
+ 2.9093 2.1754 0.0000 H 0 0 0
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+ 0.8479 2.5274 0.0000 H 0 0 0
+ 3.2682 -2.0547 0.0000 H 0 0 0
+ -4.1443 1.8818 0.0000 H 0 0 0
+ -3.5769 0.7089 0.0000 H 0 0 0
+ 4.1570 1.5017 0.0000 H 0 0 0
+ -3.7117 -0.1647 0.0000 H 0 0 0
+ -4.6105 -1.1059 0.0000 H 0 0 0
+ -2.0819 2.6001 0.0000 H 0 0 0
+ -3.1309 3.6423 0.0000 H 0 0 0
+ -4.1731 2.5933 0.0000 H 0 0 0
+ 4.4429 -1.2671 0.0000 H 0 0 0
+ 5.9150 -1.1284 0.0000 H 0 0 0
+ 5.7763 0.3437 0.0000 H 0 0 0
+ -4.8521 -1.7542 0.0000 H 0 0 0
+ -4.1857 -3.0742 0.0000 H 0 0 0
+ -2.8657 -2.4078 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
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+ 5 10 2 0
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+ 6 18 1 0
+ 9 19 1 0
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+ 15 29 1 0
+ 15 30 1 0
+ 16 31 1 0
+ 16 32 1 0
+ 16 33 1 0
+ 17 34 1 0
+ 17 35 1 0
+ 17 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+94-52-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -1.2062 0.6122 -0.0026 C 0 0 0
+ -1.6286 -0.7278 -0.0018 C 0 0 0
+ 0.1608 0.9021 -0.0019 C 0 0 0
+ -2.3262 1.3799 0.0015 N 0 0 0
+ -0.6877 -1.7487 0.0004 C 0 0 0
+ -3.0087 -0.6923 -0.0027 N 0 0 0
+ 1.0723 -0.1154 -0.0005 C 0 0 0
+ -3.3797 0.6165 0.0047 C 0 0 0
+ 0.6556 -1.4391 0.0017 C 0 0 0
+ 2.5191 0.1972 0.0002 N 0 3 0
+ 3.3372 -0.7052 0.0014 O 0 0 0
+ 2.8917 1.3568 -0.0005 O 0 5 0
+ 0.4818 1.8849 0.0000 H 0 0 0
+ -0.9931 -2.7365 0.0000 H 0 0 0
+ -3.6427 -1.5090 0.0000 H 0 0 0
+ -4.3565 0.9552 0.0000 H 0 0 0
+ 1.3574 -2.1983 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 4 8 2 0
+ 5 9 2 0
+ 7 10 1 0
+ 10 11 2 0
+ 10 12 1 0
+ 6 8 1 0
+ 7 9 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+79-20-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.4702 -0.0035 -0.0014 C 0 0 0
+ -0.6829 0.6836 0.0008 O 0 0 0
+ 1.7856 0.7319 0.0000 C 0 0 0
+ 0.4536 -1.2116 0.0005 O 0 0 0
+ -1.9502 -0.0250 -0.0005 C 0 0 0
+ 2.2969 -0.1827 0.0000 H 0 0 0
+ 2.7002 1.2432 0.0000 H 0 0 0
+ 1.2743 1.6465 0.0000 H 0 0 0
+ -2.4616 0.8896 0.0000 H 0 0 0
+ -2.8648 -0.5364 0.0000 H 0 0 0
+ -1.4388 -0.9396 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 3 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+99-07-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.6455 0.1113 -0.0032 C 0 0 0
+ -0.3781 -0.8266 -0.0028 C 0 0 0
+ 0.3427 1.4672 -0.0009 C 0 0 0
+ 1.9778 -0.3077 -0.0001 N 0 0 0
+ -1.6988 -0.4069 -0.0001 C 0 0 0
+ -0.9753 1.8814 0.0018 C 0 0 0
+ 3.0572 0.6828 -0.0005 C 0 0 0
+ 2.2960 -1.7378 0.0036 C 0 0 0
+ -1.9953 0.9492 0.0022 C 0 0 0
+ -2.7031 -1.3223 -0.0001 O 0 0 0
+ -0.1539 -1.8433 0.0000 H 0 0 0
+ 1.1095 2.1716 0.0000 H 0 0 0
+ -1.2005 2.8979 0.0000 H 0 0 0
+ 3.7611 -0.0843 0.0000 H 0 0 0
+ 3.8243 1.3867 0.0000 H 0 0 0
+ 2.3533 1.4499 0.0000 H 0 0 0
+ 1.2797 -1.9639 0.0000 H 0 0 0
+ 2.5221 -2.7541 0.0000 H 0 0 0
+ 3.3123 -1.5117 0.0000 H 0 0 0
+ -2.9876 1.2644 0.0000 H 0 0 0
+ -3.4726 -2.0237 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
+ 4 7 1 0
+ 4 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+ 6 9 2 0
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+ 3 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-64-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ -0.0355 0.0000 0.0000 C 0 0 0
+ -0.5455 -1.4422 0.0297 C 0 0 0
+ -0.5455 0.6953 -1.2638 C 0 0 0
+ -0.5455 0.7468 1.2341 C 0 0 0
+ 1.4335 0.0000 0.0000 N 0 0 0
+ -1.3846 -1.1455 0.0000 H 0 0 0
+ -0.8422 -2.2813 0.0000 H 0 0 0
+ 0.2936 -1.7389 0.0000 H 0 0 0
+ 0.1721 1.2217 0.0000 H 0 0 0
+ -1.0719 1.4129 0.0000 H 0 0 0
+ -1.2631 0.1689 0.0000 H 0 0 0
+ 0.1895 1.2487 0.0000 H 0 0 0
+ -1.0474 1.4818 0.0000 H 0 0 0
+ -1.2805 0.2449 0.0000 H 0 0 0
+ 1.8785 -0.7708 0.0000 H 0 0 0
+ 1.8785 0.7708 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+124-40-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.0000 -0.5538 0.0000 N 0 0 0
+ -1.1786 0.3230 0.0000 C 0 0 0
+ 1.1786 0.3230 0.0000 C 0 0 0
+ 0.0000 -1.6555 0.0000 H 0 0 0
+ -0.5210 1.2069 0.0000 H 0 0 0
+ -2.0625 0.9806 0.0000 H 0 0 0
+ -1.8362 -0.5609 0.0000 H 0 0 0
+ 1.8362 -0.5609 0.0000 H 0 0 0
+ 2.0625 0.9806 0.0000 H 0 0 0
+ 0.5210 1.2069 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+622-79-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.4698 -0.2706 -0.4191 C 0 0 0
+ 1.3578 -1.2384 0.0125 C 0 0 0
+ 0.8517 1.0576 -0.4402 C 0 0 0
+ -0.9123 -0.6645 -0.8726 C 0 0 0
+ 2.6273 -0.8778 0.4230 C 0 0 0
+ 2.1216 1.4183 -0.0297 C 0 0 0
+ -1.8263 -0.6437 0.2722 N 0 0 0
+ 3.0093 0.4508 0.4018 C 0 0 0
+ -2.7218 0.0356 0.2641 N 0 3 0
+ -3.6173 0.7148 0.2560 N 0 5 0
+ 1.0889 -2.1885 0.0000 H 0 0 0
+ 0.1546 1.7570 0.0000 H 0 0 0
+ -1.3384 -1.5553 0.0000 H 0 0 0
+ -0.2753 -1.4190 0.0000 H 0 0 0
+ 3.3244 -1.5771 0.0000 H 0 0 0
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+ 6 8 2 0
+ 2 11 1 0
+ 3 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 8 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1845-30-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 0.9237 0.6972 -0.3844 C 0 0 0
+ -0.3939 1.2516 0.1832 C 0 0 1
+ 0.9740 -0.1902 0.8738 C 0 0 1
+ 0.7518 -0.0884 -1.6860 C 0 0 0
+ 2.0485 1.7320 -0.4541 C 0 0 0
+ -1.5144 0.2609 -0.0633 C 0 0 0
+ 0.1971 0.9333 1.5764 C 0 0 0
+ 0.0946 -1.4257 0.6571 C 0 0 1
+ -1.2708 -1.0076 0.1697 C 0 0 0
+ -2.8623 0.7169 -0.5597 C 0 0 0
+ 0.7049 -2.2807 -0.3118 O 0 0 0
+ -0.5635 2.2836 0.0000 H 0 0 0
+ 1.9788 -0.4802 0.0000 H 0 0 0
+ -0.2699 0.1352 0.0000 H 0 0 0
+ 0.5282 -1.1101 0.0000 H 0 0 0
+ 1.7735 -0.3120 0.0000 H 0 0 0
+ 2.7566 0.9623 0.0000 H 0 0 0
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+ 1.2133 1.1805 0.0000 H 0 0 0
+ 0.3303 1.9706 0.0000 H 0 0 0
+ -0.5165 -2.2744 0.0000 H 0 0 0
+ -2.0490 -1.7064 0.0000 H 0 0 0
+ -2.5271 1.7076 0.0000 H 0 0 0
+ -3.8530 1.0521 0.0000 H 0 0 0
+ -3.1975 -0.2738 0.0000 H 0 0 0
+ 1.3125 -3.1319 0.0000 H 0 0 0
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+ 7 20 1 0
+ 7 21 1 0
+ 8 22 1 0
+ 9 23 1 0
+ 10 24 1 0
+ 10 25 1 0
+ 10 26 1 0
+ 11 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+150-68-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -2.3918 -0.2271 -0.0448 C 0 0 0
+ -3.7110 0.0295 0.0564 N 0 0 0
+ -1.5116 0.7904 -0.1256 N 0 0 0
+ -1.9953 -1.3764 -0.0582 O 0 0 0
+ -4.6677 -1.0765 0.1443 C 0 0 0
+ -4.1883 1.4144 0.0787 C 0 0 0
+ -0.1365 0.5316 -0.0807 C 0 0 0
+ 0.7675 1.5839 -0.0157 C 0 0 0
+ 0.3256 -0.7775 -0.0955 C 0 0 0
+ 2.1234 1.3259 0.0284 C 0 0 0
+ 1.6829 -1.0301 -0.0512 C 0 0 0
+ 2.5817 0.0201 0.0078 C 0 0 0
+ 4.2869 -0.3007 0.0634 Cl 0 0 0
+ -1.8536 1.7703 0.0000 H 0 0 0
+ -5.4527 -0.3975 0.0000 H 0 0 0
+ -5.3467 -1.8615 0.0000 H 0 0 0
+ -3.8827 -1.7555 0.0000 H 0 0 0
+ -3.2070 1.7526 0.0000 H 0 0 0
+ -4.5265 2.3957 0.0000 H 0 0 0
+ -5.1696 1.0762 0.0000 H 0 0 0
+ 0.4248 2.5636 0.0000 H 0 0 0
+ -0.3492 -1.5662 0.0000 H 0 0 0
+ 2.8005 2.1126 0.0000 H 0 0 0
+ 2.0285 -2.0088 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 5 1 0
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+ 3 7 1 0
+ 7 8 1 0
+ 7 9 2 0
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+ 5 15 1 0
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+ 5 17 1 0
+ 6 18 1 0
+ 6 19 1 0
+ 6 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 10 23 1 0
+ 11 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78-40-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ 0.0016 -0.3481 -0.1760 P 0 0 0
+ -1.3134 -0.5856 0.7220 O 0 0 0
+ 0.0070 1.1634 -0.7304 O 0 0 0
+ 1.3157 -0.5955 0.7208 O 0 0 0
+ -0.0025 -1.2918 -1.3161 O 0 0 0
+ -2.4265 -0.6098 -0.1738 C 0 0 0
+ -0.0131 2.0223 0.4114 C 0 0 0
+ 2.4314 -0.5937 -0.1721 C 0 0 0
+ -3.7152 -0.8333 0.6199 C 0 0 0
+ -0.0091 3.4817 -0.0480 C 0 0 0
+ 3.7193 -0.8252 0.6206 C 0 0 0
+ -1.9981 0.2729 0.0000 H 0 0 0
+ -3.0166 0.1741 0.0000 H 0 0 0
+ -0.8657 2.5078 0.0000 H 0 0 0
+ -0.8555 1.5193 0.0000 H 0 0 0
+ 3.0186 0.1923 0.0000 H 0 0 0
+ 1.9911 0.2831 0.0000 H 0 0 0
+ -3.8829 0.1334 0.0000 H 0 0 0
+ -4.6819 -1.0010 0.0000 H 0 0 0
+ -3.5475 -1.8000 0.0000 H 0 0 0
+ 0.9721 3.4790 0.0000 H 0 0 0
+ -0.0064 4.4629 0.0000 H 0 0 0
+ -0.9903 3.4844 0.0000 H 0 0 0
+ 3.5457 -1.7909 0.0000 H 0 0 0
+ 4.6850 -0.9988 0.0000 H 0 0 0
+ 3.8929 0.1405 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
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+ 3 7 1 0
+ 4 8 1 0
+ 6 9 1 0
+ 7 10 1 0
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+ 9 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+ 11 24 1 0
+ 11 25 1 0
+ 11 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1124-33-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.6201 0.0001 -0.0009 C 0 0 0
+ -2.1001 0.0000 -0.0007 N 0 3 0
+ 0.0893 1.1912 0.0010 C 0 0 0
+ 0.0896 -1.1914 0.0030 C 0 0 0
+ -2.7091 -1.0548 -0.0023 O 0 0 0
+ -2.7091 1.0548 0.0010 O 0 5 0
+ 1.4708 1.1526 0.0007 C 0 0 0
+ 1.4706 -1.1527 0.0027 C 0 0 0
+ 2.1136 0.0001 -0.0012 N 0 3 0
+ 3.5296 0.0001 -0.0019 O 0 5 0
+ -0.4101 2.0993 0.0000 H 0 0 0
+ -0.4098 -2.0995 0.0000 H 0 0 0
+ 2.0080 2.0388 0.0000 H 0 0 0
+ 2.0079 -2.0389 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 4 8 2 0
+ 7 9 2 0
+ 9 10 1 0
+ 8 9 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+93-72-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 0.5722 0.2298 -0.6465 C 0 0 0
+ 0.1168 1.4511 -0.1694 C 0 0 0
+ -0.2922 -0.8528 -0.7129 C 0 0 0
+ 1.8624 0.0965 -1.0536 O 0 0 0
+ -1.1973 1.5864 0.2389 C 0 0 0
+ 1.1966 2.8077 -0.0847 Cl 0 0 0
+ -1.6054 -0.7137 -0.3038 C 0 0 0
+ 2.6566 -0.0342 0.1271 C 0 0 0
+ -2.0580 0.5056 0.1720 C 0 0 0
+ -2.6879 -2.0684 -0.3865 Cl 0 0 0
+ 2.8282 -1.4943 0.4581 C 0 0 0
+ 4.0289 0.6000 -0.1086 C 0 0 0
+ -3.7074 0.6779 0.6852 Cl 0 0 0
+ 3.5431 -1.8592 1.5339 O 0 0 0
+ 2.3223 -2.3367 -0.2451 O 0 0 0
+ 0.0897 -1.7670 0.0000 H 0 0 0
+ -1.5812 2.4998 0.0000 H 0 0 0
+ 2.5233 0.9476 0.0000 H 0 0 0
+ 4.4445 -0.2994 0.0000 H 0 0 0
+ 4.9283 1.0156 0.0000 H 0 0 0
+ 3.6133 1.4994 0.0000 H 0 0 0
+ 4.4256 -2.3096 0.0000 H 0 0 0
+ 1 2 2 0
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+ 2 5 1 0
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+ 7 9 1 0
+ 3 16 1 0
+ 5 17 1 0
+ 8 18 1 0
+ 12 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+ 14 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+10567-95-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 38 1 V2000
+ -0.2069 -0.3423 -0.0022 C 0 0 0
+ -1.6226 -0.7446 -0.0018 C 0 0 0
+ 0.1073 1.0416 -0.0008 C 0 0 0
+ 0.7417 -1.2659 0.0016 N 0 0 0
+ -2.6254 0.2467 0.0001 C 0 0 0
+ -1.9836 -2.0937 -0.0028 C 0 0 0
+ 1.4405 1.4544 -0.0011 C 0 0 0
+ -0.9637 2.0356 0.0015 C 0 0 0
+ 2.0317 -0.9413 0.0014 C 0 0 0
+ -2.2573 1.6597 0.0020 C 0 0 0
+ -3.9727 -0.1387 0.0005 C 0 0 0
+ -3.3154 -2.4416 -0.0019 C 0 0 0
+ 2.4325 0.4683 -0.0033 C 0 0 0
+ 1.8002 2.9179 0.0002 C 0 0 0
+ 3.0389 -1.9257 0.0063 C 0 0 0
+ -3.3377 2.7103 0.0039 C 0 0 0
+ -4.3015 -1.4632 -0.0009 C 0 0 0
+ 3.8019 0.7913 -0.0037 C 0 0 0
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+ 20 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+80266-02-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 52 1 V2000
+ 2.4583 0.1545 -0.3213 C 0 0 0
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+ -5.2442 -0.6912 1.3304 S 0 0 0
+ -5.8807 0.5777 0.2011 C 0 0 0
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+ 29 47 1 0
+ 29 48 1 0
+ 29 49 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+107-22-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 6 5 1 V2000
+ 0.6159 -0.4159 0.0000 C 0 0 0
+ -0.6159 0.4159 0.0000 C 0 0 0
+ 1.7018 0.1130 0.0000 O 0 0 0
+ -1.7018 -0.1130 0.0000 O 0 0 0
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+ -0.5522 1.3196 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 2 4 2 0
+ 1 5 1 0
+ 2 6 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6757-06-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ 1.5703 -3.4811 -0.8110 O 0 0 0
+ 1.4050 -2.2812 -0.0527 C 0 0 0
+ 1.4427 -1.0659 -0.9995 C 0 0 0
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+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+122349-91-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -0.2407 0.7698 0.0041 C 0 0 0
+ -0.1863 -0.6471 0.0020 C 0 0 0
+ 0.9580 1.5009 0.0035 C 0 0 0
+ -1.4252 1.3903 0.0011 N 0 0 0
+ -1.3899 -1.3746 0.0025 C 0 0 0
+ 1.0590 -1.2985 -0.0011 C 0 0 0
+ 2.1628 0.8324 0.0009 C 0 0 0
+ -2.5490 0.7141 -0.0039 C 0 0 0
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+ -1.3833 -2.8816 -0.0002 C 0 0 0
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+ 3.5371 -1.2724 -0.0054 C 0 0 0
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+ 14 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+67-63-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.0795 0.0000 0.3823 C 0 0 0
+ 0.8035 -1.2490 -0.1243 C 0 0 0
+ 0.8029 1.2494 -0.1243 C 0 0 0
+ -1.2655 -0.0003 -0.1004 O 0 0 0
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+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
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+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+28342-33-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 48 1 V2000
+ 0.6175 -0.0433 -0.0100 C 0 0 0
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+ 27 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96910-71-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 40 1 V2000
+ -1.5559 -0.5359 0.0749 C 0 0 1
+ -0.4544 -1.5659 -0.0615 C 0 0 1
+ -1.1290 0.8933 -0.0503 C 0 0 0
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+ -1.7705 3.1088 0.2064 O 0 0 0
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+ -2.3472 -1.3579 0.0000 H 0 0 0
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+ 18 37 1 0
+ 18 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78-59-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -1.3084 -0.1965 0.0136 C 0 0 0
+ -0.4571 -1.4094 -0.3590 C 0 0 0
+ -0.7423 1.0467 -0.6876 C 0 0 0
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+ -1.4225 -1.8954 0.0000 H 0 0 0
+ -0.1163 -2.4351 0.0000 H 0 0 0
+ -0.6928 2.1264 0.0000 H 0 0 0
+ -1.7930 1.3000 0.0000 H 0 0 0
+ -2.9218 0.6413 0.0000 H 0 0 0
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+ 9 22 1 0
+ 9 23 1 0
+ 9 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+57-66-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 38 1 V2000
+ 0.3082 -0.2664 0.6212 C 0 0 0
+ -1.3959 -0.3048 1.0677 S 0 0 0
+ 1.0690 0.8541 0.9036 C 0 0 0
+ 0.8809 -1.3595 -0.0052 C 0 0 0
+ -2.2566 0.2980 -0.2122 N 0 0 0
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+ -3.4890 1.4259 0.0000 H 0 0 0
+ -4.1892 -0.2815 0.0000 H 0 0 0
+ -5.0234 -1.1023 0.0000 H 0 0 0
+ -0.9824 1.5241 0.0000 H 0 0 0
+ -0.4495 2.7401 0.0000 H 0 0 0
+ -5.4224 -1.7419 0.0000 H 0 0 0
+ -5.0103 -3.0952 0.0000 H 0 0 0
+ -3.6570 -2.6831 0.0000 H 0 0 0
+ -0.7126 4.1236 0.0000 H 0 0 0
+ -1.8862 4.9134 0.0000 H 0 0 0
+ -2.6760 3.7398 0.0000 H 0 0 0
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+ 16 33 1 0
+ 16 34 1 0
+ 17 35 1 0
+ 17 36 1 0
+ 17 37 1 0
+ 18 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50-30-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.0001 -0.0187 -0.0122 C 0 0 0
+ -1.2088 0.6837 -0.0004 C 0 0 0
+ 1.2084 0.6840 -0.0008 C 0 0 0
+ 0.0004 -1.4942 -0.0306 C 0 0 0
+ -1.2006 2.0641 0.0225 C 0 0 0
+ -2.7160 -0.1776 -0.0138 Cl 0 0 0
+ 1.1997 2.0648 0.0221 C 0 0 0
+ 2.7159 -0.1768 -0.0148 Cl 0 0 0
+ 0.0035 -2.1824 1.1277 O 0 0 0
+ -0.0023 -2.0886 -1.0902 O 0 0 0
+ -0.0004 2.7524 0.0337 C 0 0 0
+ -2.0969 2.5869 0.0000 H 0 0 0
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+ 0.0082 -3.2201 0.0000 H 0 0 0
+ -0.0006 3.7901 0.0000 H 0 0 0
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+ 4 9 1 0
+ 4 10 2 0
+ 5 11 1 0
+ 7 11 2 0
+ 5 12 1 0
+ 7 13 1 0
+ 9 14 1 0
+ 11 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106-42-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.3823 0.0001 0.0019 C 0 0 0
+ -0.6911 -1.1972 0.0013 C 0 0 0
+ -0.6913 1.1971 0.0014 C 0 0 0
+ -2.8893 0.0001 -0.0034 C 0 0 0
+ 0.6911 -1.1972 0.0003 C 0 0 0
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+ 2.8893 0.0001 -0.0018 C 0 0 0
+ -1.2096 -2.0951 0.0000 H 0 0 0
+ -1.2098 2.0950 0.0000 H 0 0 0
+ -2.8893 1.0370 0.0000 H 0 0 0
+ -3.9262 0.0001 0.0000 H 0 0 0
+ -2.8893 -1.0368 0.0000 H 0 0 0
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+ 4 11 1 0
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+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+23246-96-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 50 1 V2000
+ -3.2088 0.2254 0.7001 C 0 0 1
+ -2.7790 -1.0090 -0.1172 C 0 0 2
+ -2.0242 1.1498 0.8272 C 0 0 0
+ -4.2057 0.9576 -0.1591 N 0 0 0
+ -1.3509 -0.9981 -0.3663 O 0 0 0
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+ -0.6718 0.7547 1.3588 C 0 0 0
+ -2.3523 2.3558 0.4394 C 0 0 0
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+ -1.0074 -2.7869 0.8984 O 0 0 0
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+ 1.6339 -3.0047 0.1912 C 0 0 0
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+ 1.9057 1.4192 1.6356 O 0 0 0
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+ 1.6075 -3.2259 1.6817 C 0 0 0
+ 3.9953 1.2437 0.0002 C 0 0 0
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+ 25 48 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+122-80-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.2198 0.4270 -0.2904 C 0 0 0
+ 0.2775 -0.8250 -0.6277 C 0 0 0
+ 0.6325 1.3997 0.2143 C 0 0 0
+ -1.5812 0.7104 -0.4649 N 0 0 0
+ 1.6195 -1.1025 -0.4613 C 0 0 0
+ 1.9750 1.1225 0.3810 C 0 0 0
+ -2.5125 -0.0826 0.1009 C 0 0 0
+ 2.4725 -0.1293 0.0437 C 0 0 0
+ -3.9735 0.1449 -0.1903 C 0 0 0
+ -2.1748 -0.9795 0.8444 O 0 0 0
+ 3.8325 -0.4102 0.2120 N 0 0 0
+ -0.3721 -1.5989 0.0000 H 0 0 0
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+ -1.8312 1.6893 0.0000 H 0 0 0
+ 1.9408 -2.0604 0.0000 H 0 0 0
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+ -3.8180 1.1432 0.0000 H 0 0 0
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+ 4 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+71-23-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.6718 -0.5310 0.0000 C 0 0 0
+ -0.4330 0.5275 0.0000 C 0 0 0
+ 2.0380 0.1578 0.0000 C 0 0 0
+ -1.7090 -0.1158 0.0000 O 0 0 0
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+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1929-82-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.0046 0.4781 -0.0041 C 0 0 0
+ -1.0679 -0.3024 -0.0029 N 0 0 0
+ -0.1369 1.8532 -0.0031 C 0 0 0
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+ -2.5010 1.5601 0.0002 C 0 0 0
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+ -3.4653 1.9440 0.0000 H 0 0 0
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+ 6 10 2 0
+ 3 12 1 0
+ 6 13 1 0
+ 10 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+110-02-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 9 1 V2000
+ -1.2982 0.6911 0.0000 C 0 0 0
+ -1.2982 -0.6911 0.0000 C 0 0 0
+ -0.1128 1.3485 0.0000 C 0 0 0
+ -0.1128 -1.3485 0.0000 C 0 0 0
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+ -2.1915 1.2171 0.0000 H 0 0 0
+ -2.1915 -1.2171 0.0000 H 0 0 0
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+ 0.0676 -2.3693 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 2 4 2 0
+ 3 5 1 0
+ 4 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 4 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+80-40-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ 0.3957 -0.3382 -0.0045 C 0 0 0
+ -1.3227 -0.7279 -0.0152 S 0 0 0
+ 1.0464 -0.1148 1.1948 C 0 0 0
+ 1.0943 -0.2614 -1.1946 C 0 0 0
+ -2.0635 0.4651 0.5717 O 0 0 0
+ -1.6982 -0.7799 -1.3847 O 0 0 0
+ -1.4852 -1.7828 0.9229 O 0 0 0
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+ -1.8907 1.5494 -0.3430 C 0 0 0
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+ -2.6151 2.7870 0.1904 C 0 0 0
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+ 13 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+77-79-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.5999 0.0000 0.0118 S 0 0 0
+ 0.6094 -1.3738 -0.2278 C 0 0 0
+ 0.6094 1.3738 -0.2278 C 0 0 0
+ -1.5366 0.0000 -1.0567 O 0 0 0
+ -1.0584 0.0000 1.3568 O 0 0 0
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+ -0.2858 -2.0552 0.0000 H 0 0 0
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+ 3 10 1 0
+ 3 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+96-67-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.5745 -0.0083 0.0326 C 0 0 0
+ -0.5915 -0.7525 0.0292 C 0 0 0
+ 0.5135 1.3748 0.0093 C 0 0 0
+ 2.1376 -0.8204 0.0738 S 0 0 0
+ -1.8198 -0.1194 0.0027 C 0 0 0
+ -0.7246 2.0140 -0.0175 C 0 0 0
+ 1.6591 2.1079 0.0131 O 0 0 0
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+ 1.8594 -2.1774 0.3903 O 0 0 0
+ -1.8894 1.2613 -0.0207 C 0 0 0
+ -3.0637 -0.9215 -0.0013 N 0 3 0
+ -0.7923 3.4118 -0.0406 N 0 0 0
+ -4.1470 -0.3651 -0.0247 O 0 0 0
+ -3.0041 -2.1378 0.0189 O 0 5 0
+ -0.5437 -1.7888 0.0000 H 0 0 0
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+ 8 18 1 0
+ 11 19 1 0
+ 13 20 1 0
+ 13 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+20589-63-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ -0.4975 0.2657 0.0212 C 0 0 0
+ 0.0187 -1.0486 -0.0173 C 0 0 0
+ 0.3697 1.3804 0.0471 C 0 0 0
+ -1.8967 0.4681 0.0280 C 0 0 0
+ 1.4199 -1.2507 -0.0301 C 0 0 0
+ -0.8744 -2.1441 -0.0429 C 0 0 0
+ 1.7709 1.1783 0.0345 C 0 0 0
+ -0.1760 2.6839 0.0849 C 0 0 0
+ -2.7562 -0.6443 -0.0032 C 0 0 0
+ -2.4056 1.7784 0.0662 C 0 0 0
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+ -2.2333 -1.9309 -0.0305 C 0 0 0
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+ -1.5397 2.8641 0.0963 C 0 0 0
+ -4.2232 -0.4439 0.0036 N 0 3 0
+ 3.6864 -0.3374 -0.0174 C 0 0 0
+ 3.3302 -2.7334 -0.0817 C 0 0 0
+ 4.0223 2.0618 0.0464 C 0 0 0
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+ -3.4480 1.9374 0.0000 H 0 0 0
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+ -2.8883 -2.7573 0.0000 H 0 0 0
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+ 22 33 1 0
+ 23 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+642-83-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 0.2929 0.0607 0.9792 C 0 0 1
+ -0.5792 -1.0811 0.3792 C 0 0 1
+ 1.7214 -0.4115 0.6355 C 0 0 1
+ -0.0183 1.2389 0.1893 O 0 0 0
+ -1.7431 -0.2792 -0.2471 C 0 0 2
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+ 15 23 1 0
+ 15 24 1 0
+ 15 25 1 0
+ 17 26 1 0
+ 17 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6795-27-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -2.1794 0.7080 -0.0020 C 0 0 0
+ -2.3681 -0.6917 -0.0012 C 0 0 0
+ -0.9351 1.2123 -0.0019 N 0 3 0
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+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+874-86-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -2.2721 0.0049 -0.9117 C 0 0 0
+ -3.2177 -0.0032 0.6234 Cl 0 0 0
+ -0.7989 0.0031 -0.5943 C 0 0 0
+ -0.1259 -1.1976 -0.4556 C 0 0 0
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+ 6 15 1 0
+ 7 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+64-02-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 35 1 V2000
+ -5.6616 -1.4751 0.0755 N 0 0 0
+ -6.9525 -0.7976 0.2555 C 0 0 0
+ -4.7584 -0.9428 1.1045 C 0 0 0
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+ 18 39 1 0
+ 20 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+54-05-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 49 1 V2000
+ -1.9078 -0.0131 0.1009 C 0 0 0
+ -2.7577 -1.1277 0.2985 C 0 0 0
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+ 22 48 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+607-57-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -0.4991 -0.4949 -0.0007 C 0 0 0
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+ 11 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+72076-98-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 33 1 V2000
+ -0.2602 -0.0912 0.0016 C 0 0 0
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+ 19 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17418-58-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ 0.8048 0.7364 0.1897 C 0 0 0
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+ 25 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+141511-30-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 46 1 V2000
+ -0.2630 -0.0490 0.0691 C 0 0 0
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+ 25 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+130-15-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.3121 0.7032 -0.0021 C 0 0 0
+ -0.3121 -0.7032 -0.0016 C 0 0 0
+ 0.9771 1.4277 -0.0008 C 0 0 0
+ -1.5183 1.3934 0.0018 C 0 0 0
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+ -2.7134 0.6908 0.0063 C 0 0 0
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+ -2.7134 -0.6908 -0.0037 C 0 0 0
+ -1.5244 2.4357 0.0000 H 0 0 0
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+ 9 12 1 0
+ 4 13 1 0
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+ 9 16 1 0
+ 10 17 1 0
+ 12 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+54083-22-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 82 87 1 V2000
+ 0.8312 1.2707 -0.4481 C 0 0 0
+ 1.1678 -0.0173 -0.7805 C 0 0 0
+ 1.8241 2.1754 -0.0500 C 0 0 0
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+ -1.1541 -0.3564 -1.6299 C 0 0 0
+ -0.1222 -1.9212 -0.1140 O 0 0 0
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+ -2.9636 1.1291 -0.7938 C 0 0 0
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+ 5.6152 2.2985 0.4787 C 0 0 0
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+ -3.9009 0.9287 0.0548 N 0 0 0
+ -3.2490 1.8814 -2.0680 C 0 0 0
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+ -2.0742 -3.6328 -0.4977 C 0 0 2
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+ 47 82 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+872-05-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 29 1 V2000
+ 0.5813 -0.3545 -0.1337 C 0 0 0
+ -0.6560 0.5404 -0.0380 C 0 0 0
+ 1.8401 0.4933 0.0600 C 0 0 0
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+ -0.1892 -1.1924 0.0000 H 0 0 0
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+ 10 29 1 0
+ 10 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1746-01-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ -1.1780 0.6957 -0.0059 C 0 0 0
+ -1.1780 -0.6957 -0.0023 C 0 0 0
+ 0.0000 1.3762 -0.0065 O 0 0 0
+ -2.3784 1.3864 -0.0030 C 0 0 0
+ 0.0000 -1.3762 0.0005 O 0 0 0
+ -2.3784 -1.3864 -0.0012 C 0 0 0
+ 1.1780 0.6957 -0.0036 C 0 0 0
+ -3.5757 0.6921 0.0034 C 0 0 0
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+ -3.5758 -0.6921 -0.0037 C 0 0 0
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+ 3.5757 0.6921 -0.0004 C 0 0 0
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+ 5.0800 -1.5587 0.0043 Cl 0 0 0
+ -2.3802 2.4248 0.0000 H 0 0 0
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+ 16 18 1 0
+ 7 9 2 0
+ 8 10 1 0
+ 15 16 1 0
+ 4 19 1 0
+ 6 20 1 0
+ 11 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2784-27-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ -0.4920 -0.4168 -0.0546 C 0 0 0
+ 0.9845 -0.1156 -0.0380 C 0 0 0
+ -1.2912 0.8591 -0.1211 C 0 0 0
+ -0.8284 -1.2986 -1.1857 N 0 0 0
+ -0.8843 -1.2289 1.1637 C 0 0 0
+ 1.6240 0.1357 1.1616 C 0 0 0
+ 1.6984 -0.0965 -1.2222 C 0 0 0
+ -2.3056 1.0877 0.7900 C 0 0 0
+ -1.0062 1.8033 -1.0894 C 0 0 0
+ -1.3300 -2.4291 -0.6564 C 0 0 0
+ -1.3640 -2.3942 0.6858 N 0 0 0
+ -0.7863 -0.8991 2.3262 O 0 0 0
+ 2.9777 0.4117 1.1795 C 0 0 0
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+ -3.0386 2.2579 0.7289 C 0 0 0
+ -1.7394 2.9739 -1.1505 C 0 0 0
+ -1.7102 -3.3745 -1.3188 O 0 0 0
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+ -2.7573 3.1998 -0.2432 C 0 0 0
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+ 13 27 1 0
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+ 16 30 1 0
+ 19 31 1 0
+ 20 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+84-15-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ -1.2533 0.6987 -0.0439 C 0 0 0
+ -1.2524 -0.7020 0.0484 C 0 0 0
+ 0.0277 1.4432 -0.0940 C 0 0 0
+ -2.4640 1.3845 -0.0940 C 0 0 0
+ 0.0295 -1.4450 0.0967 C 0 0 0
+ -2.4622 -1.3896 0.0947 C 0 0 0
+ 0.8771 1.3011 -1.1900 C 0 0 0
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+ 0.3897 -2.2877 -0.9534 C 0 0 0
+ 0.8821 -1.2991 1.1903 C 0 0 0
+ -3.6534 -0.6938 0.0498 C 0 0 0
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+ 1.5783 2.9829 0.9004 C 0 0 0
+ 1.5844 -2.9770 -0.9028 C 0 0 0
+ 2.0739 -1.9932 1.2298 C 0 0 0
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+ -2.4716 2.4189 0.0000 H 0 0 0
+ -2.4683 -2.4240 0.0000 H 0 0 0
+ 1.0637 0.2836 0.0000 H 0 0 0
+ -0.3914 2.9763 0.0000 H 0 0 0
+ -4.5520 1.2010 0.0000 H 0 0 0
+ -0.3841 -2.9742 0.0000 H 0 0 0
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+ -4.5504 -1.2090 0.0000 H 0 0 0
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+ 17 31 1 0
+ 18 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+104-82-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.3027 0.0025 -0.5558 C 0 0 0
+ 0.3628 -1.1957 -0.3741 C 0 0 0
+ 0.3643 1.1986 -0.3695 C 0 0 0
+ -1.7537 0.0043 -0.9629 C 0 0 0
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+ -2.7916 -0.0020 0.5114 Cl 0 0 0
+ 2.3623 -0.0009 0.1800 C 0 0 0
+ 3.8150 -0.0027 0.5806 C 0 0 0
+ -0.1589 -2.0809 0.0000 H 0 0 0
+ -0.1555 2.0849 0.0000 H 0 0 0
+ -1.2410 0.8947 0.0000 H 0 0 0
+ -2.2707 0.8922 0.0000 H 0 0 0
+ 2.2149 -2.0837 0.0000 H 0 0 0
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+ 3.8137 -1.0302 0.0000 H 0 0 0
+ 4.8425 -0.0040 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
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+ 8 9 1 0
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+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 9 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+90594-13-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ 0.2993 -0.4900 -0.0007 C 0 0 0
+ -1.0815 -0.4444 -0.0005 N 0 0 0
+ 0.7352 0.8490 0.0003 C 0 0 0
+ 1.1765 -1.4812 0.0031 N 0 0 0
+ -1.4471 0.8786 0.0007 C 0 0 0
+ -2.0314 -1.4249 -0.0015 C 0 0 0
+ -0.3581 1.6335 0.0011 N 0 0 0
+ 2.1114 1.1150 -0.0001 C 0 0 0
+ 2.4732 -1.2581 0.0018 C 0 0 0
+ -2.8174 1.2195 0.0008 C 0 0 0
+ -3.3441 -1.1125 -0.0015 C 0 0 0
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+ -3.7516 0.2320 -0.0003 C 0 0 0
+ 4.3673 0.2516 -0.0020 N 0 0 0
+ -1.7422 -2.4164 0.0000 H 0 0 0
+ 2.4647 2.0855 0.0000 H 0 0 0
+ 3.1248 -2.0594 0.0000 H 0 0 0
+ -3.1074 2.2107 0.0000 H 0 0 0
+ -4.0519 -1.8646 0.0000 H 0 0 0
+ -4.7568 0.4692 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 1 4 1 0
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+ 6 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+ 10 18 1 0
+ 11 19 1 0
+ 13 20 1 0
+ 14 21 1 0
+ 14 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146795-35-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -1.1308 -0.3493 0.0616 C 0 0 0
+ -2.2020 0.6148 0.0329 C 0 0 0
+ 0.2787 0.0697 0.1228 C 0 0 0
+ -1.4856 -1.6822 0.0351 C 0 0 0
+ -3.4591 0.1329 -0.0227 C 0 0 0
+ 1.2567 -0.8573 0.1484 N 0 0 0
+ 0.5610 1.2526 0.1502 O 0 0 0
+ -3.2154 -1.6314 -0.0268 S 0 0 0
+ -4.7328 0.8863 -0.0622 N 0 3 0
+ 2.5975 -0.4623 0.0734 C 0 0 0
+ -5.7928 0.2884 -0.1117 O 0 0 0
+ -4.7207 2.1042 -0.0453 O 0 5 0
+ 3.5990 -1.4183 -0.0359 C 0 0 0
+ 2.9277 0.8860 0.1024 C 0 0 0
+ 4.9211 -1.0265 -0.1098 C 0 0 0
+ 4.2514 1.2736 0.0282 C 0 0 0
+ 5.2487 0.3188 -0.0749 C 0 0 0
+ 6.5427 0.7000 -0.1473 F 0 0 0
+ -2.0132 1.6329 0.0000 H 0 0 0
+ -0.8667 -2.5124 0.0000 H 0 0 0
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+ 4.4969 2.2796 0.0000 H 0 0 0
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+ 16 17 2 0
+ 2 19 1 0
+ 4 20 1 0
+ 6 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+530-62-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.0211 -0.9107 0.0769 C 0 0 0
+ -0.0462 -2.1197 0.1841 O 0 0 0
+ 1.1598 -0.2627 0.0305 N 0 0 0
+ -1.1740 -0.2170 -0.0013 N 0 0 0
+ 2.1756 -0.4754 -0.8716 C 0 0 0
+ 1.5727 0.7329 0.8654 C 0 0 0
+ -2.4421 -0.7119 0.1933 C 0 0 0
+ -1.3051 1.1105 -0.2827 C 0 0 0
+ 3.1614 0.3830 -0.5563 C 0 0 0
+ 2.7681 1.1062 0.5043 N 0 0 0
+ -3.2913 0.3162 0.0203 C 0 0 0
+ -2.5727 1.4131 -0.2683 N 0 0 0
+ 2.4229 -1.4241 0.0000 H 0 0 0
+ 0.9115 1.4568 0.0000 H 0 0 0
+ -2.6886 -1.6608 0.0000 H 0 0 0
+ -0.5664 1.7551 0.0000 H 0 0 0
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+ -4.2702 0.2621 0.0000 H 0 0 0
+ 2 1 2 0
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+ 9 10 1 0
+ 11 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+119-34-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.3129 0.1533 0.0112 C 0 0 0
+ -0.0988 -1.2126 -0.0971 C 0 0 0
+ 0.7620 1.0169 0.0939 C 0 0 0
+ -1.6935 0.6863 0.0321 N 0 3 0
+ 1.1949 -1.7128 -0.1225 C 0 0 0
+ -1.1576 -2.0622 -0.1780 O 0 0 0
+ 2.0571 0.5171 0.0686 C 0 0 0
+ -1.9730 1.6788 -0.6163 O 0 0 0
+ -2.5501 0.1325 0.6977 O 0 5 0
+ 2.2706 -0.8509 -0.0399 C 0 0 0
+ 3.1466 1.3913 0.1518 N 0 0 0
+ 0.6027 2.0415 0.0000 H 0 0 0
+ 1.3532 -2.7376 0.0000 H 0 0 0
+ -1.9664 -2.7112 0.0000 H 0 0 0
+ 3.2373 -1.2261 0.0000 H 0 0 0
+ 4.1130 1.0154 0.0000 H 0 0 0
+ 2.9890 2.4162 0.0000 H 0 0 0
+ 1 2 2 0
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+ 3 7 2 0
+ 4 8 2 0
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+ 7 11 1 0
+ 7 10 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 10 15 1 0
+ 11 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+102-01-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ 1.4529 0.5013 -0.2200 C 0 0 0
+ 0.1874 1.0673 -0.4105 N 0 0 0
+ 1.7616 -0.7230 -0.7977 C 0 0 0
+ 2.4048 1.1658 0.5425 C 0 0 0
+ -0.9191 0.3648 -0.0965 C 0 0 0
+ 3.0117 -1.2790 -0.6077 C 0 0 0
+ 3.6527 0.6046 0.7287 C 0 0 0
+ -2.2818 0.9213 -0.4195 C 0 0 0
+ -0.8182 -0.7152 0.4461 O 0 0 0
+ 3.9551 -0.6178 0.1567 C 0 0 0
+ -3.3413 -0.0512 0.0309 C 0 0 0
+ -4.7983 0.2715 -0.1785 C 0 0 0
+ -3.0226 -1.0890 0.5597 O 0 0 0
+ 0.1161 2.0477 0.0000 H 0 0 0
+ 1.0095 -1.3560 0.0000 H 0 0 0
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+ 3.1063 -2.2574 0.0000 H 0 0 0
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+ -3.0453 1.5404 0.0000 H 0 0 0
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+ -4.5857 1.2312 0.0000 H 0 0 0
+ -5.7580 0.4841 0.0000 H 0 0 0
+ -5.0109 -0.6882 0.0000 H 0 0 0
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+ 6 17 1 0
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+ 8 19 1 0
+ 8 20 1 0
+ 10 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+146-68-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 43 1 V2000
+ -0.2163 5.6131 -0.0861 N 0 3 0
+ -0.0059 6.3994 0.8201 O 0 5 0
+ -0.9445 5.9292 -1.0099 O 0 0 0
+ 0.4180 4.2758 -0.0678 C 0 0 0
+ 0.1779 3.3845 -1.0977 C 0 0 0
+ 1.2538 3.9230 0.9767 C 0 0 0
+ 0.7675 2.1361 -1.0844 C 0 0 0
+ 1.8472 2.6769 0.9975 C 0 0 0
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+ 1.5374 -0.7195 0.0057 N 0 3 0
+ 3.4668 0.2683 -0.0227 N 0 0 0
+ 2.4459 -1.6364 0.0159 N 0 0 0
+ 0.1594 -0.9198 0.0155 C 0 0 0
+ 3.6341 -1.0469 -0.0013 C 0 0 0
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+ 20 35 1 0
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+ 24 38 1 0
+ 25 39 1 0
+ 27 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+89-72-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ 0.0596 0.1005 -0.1019 C 0 0 0
+ 0.9796 -0.9311 0.0144 C 0 0 0
+ 0.4872 1.4137 -0.0621 C 0 0 0
+ -1.4043 -0.2109 -0.2778 C 0 0 0
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+ -2.1975 0.3952 0.8816 C 0 0 0
+ -1.8971 0.3836 -1.5987 C 0 0 0
+ 2.7499 0.6734 0.2097 C 0 0 0
+ -3.6838 0.0790 0.7030 C 0 0 0
+ -0.2047 2.1822 0.0000 H 0 0 0
+ -1.6314 -1.2197 0.0000 H 0 0 0
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+ -1.3948 1.0471 0.0000 H 0 0 0
+ -2.6434 1.3282 0.0000 H 0 0 0
+ -1.1010 1.0435 0.0000 H 0 0 0
+ -2.5570 1.1797 0.0000 H 0 0 0
+ -2.6932 -0.2763 0.0000 H 0 0 0
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+ -3.8990 1.0904 0.0000 H 0 0 0
+ -4.6952 -0.1362 0.0000 H 0 0 0
+ -3.4686 -0.9324 0.0000 H 0 0 0
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+ 9 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 11 24 1 0
+ 11 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+280-57-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 1.2805 0.0000 0.0008 N 0 0 0
+ 0.7627 -0.0002 -1.3669 C 0 0 0
+ 0.7630 1.1846 0.6828 C 0 0 0
+ 0.7630 -1.1844 0.6832 C 0 0 0
+ -0.7628 -0.0002 -1.3669 C 0 0 0
+ -0.7630 1.1846 0.6829 C 0 0 0
+ -0.7629 -1.1844 0.6831 C 0 0 0
+ -1.2805 0.0000 0.0008 N 0 0 0
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+ 4 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+ 6 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+ 7 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+111712-45-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 43 1 V2000
+ 0.0056 0.0175 0.7792 P 0 0 0
+ -1.0954 1.0696 1.3016 O 0 0 0
+ 1.4629 0.4637 1.2981 O 0 0 0
+ -0.3408 -1.4485 1.3475 O 0 0 0
+ -0.0034 -0.0122 -0.7005 O 0 0 0
+ -0.8121 2.3157 0.6620 C 0 0 0
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+ -1.5787 -1.8408 0.7511 C 0 0 0
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+ -1.4333 -3.2389 0.1469 C 0 0 0
+ -2.6758 -1.8577 1.8175 C 0 0 0
+ -2.5134 2.0449 -1.1475 C 0 0 0
+ -3.5277 2.8394 1.4120 Br 0 0 0
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+ 4.2451 1.6465 1.4290 Br 0 0 0
+ -0.5455 -3.1670 -1.0971 C 0 0 0
+ -0.6136 -4.4418 1.4683 Br 0 0 0
+ -4.1673 2.7767 -1.9184 Br 0 0 0
+ 4.5540 2.0555 -2.0130 Br 0 0 0
+ -0.5057 -4.9250 -1.9762 Br 0 0 0
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+ -1.7478 -0.8005 0.0000 H 0 0 0
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+ -3.7296 -1.8739 0.0000 H 0 0 0
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+ 19 43 1 0
+ 19 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2381-21-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ 0.9457 0.1246 -0.0020 C 0 0 0
+ -0.4938 -0.1847 -0.0016 C 0 0 0
+ 1.3550 1.3711 -0.0013 C 0 0 0
+ 1.9049 -0.9946 0.0029 C 0 0 0
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+ -0.9086 -1.5991 -0.0024 C 0 0 0
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+ -2.8137 0.4513 0.0006 C 0 0 0
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+ -2.1905 -1.8929 -0.0019 C 0 0 0
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+ -3.1914 -0.8108 -0.0005 C 0 0 0
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+ 0.7030 3.5123 0.0000 H 0 0 0
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+ 2.1258 -3.2084 0.0000 H 0 0 0
+ 3.9243 -1.5636 0.0000 H 0 0 0
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+ -0.2005 -3.7084 0.0000 H 0 0 0
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+ -4.2665 -1.0601 0.0000 H 0 0 0
+ -3.0405 2.3053 0.0000 H 0 0 0
+ -4.6004 2.3546 0.0000 H 0 0 0
+ -4.6497 0.7947 0.0000 H 0 0 0
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+ 16 26 1 0
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+ 17 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+623-10-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.8201 -0.3066 0.0023 C 0 0 0
+ 0.0585 -1.3823 0.0013 C 0 0 0
+ -0.3243 0.9912 0.0019 C 0 0 0
+ -2.1990 -0.5292 -0.0020 N 0 0 0
+ 1.4216 -1.1587 -0.0002 C 0 0 0
+ 1.0395 1.2076 0.0005 C 0 0 0
+ -3.0933 0.5687 -0.0010 O 0 0 0
+ 1.9116 0.1342 -0.0006 C 0 0 0
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+ -0.3101 -2.3566 0.0000 H 0 0 0
+ -0.9806 1.8001 0.0000 H 0 0 0
+ -2.5695 -1.5028 0.0000 H 0 0 0
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+ -3.7512 1.3764 0.0000 H 0 0 0
+ 3.5653 -0.6541 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 3 6 2 0
+ 4 7 1 0
+ 5 8 2 0
+ 8 9 1 0
+ 6 8 1 0
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+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 9 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+613-13-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.8811 0.5600 -0.0047 C 0 0 0
+ -0.7643 -0.9023 -0.0021 C 0 0 0
+ 0.2644 1.3553 -0.0044 C 0 0 0
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+ -3.2672 0.3316 0.0039 C 0 0 0
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+ -4.5369 0.9108 0.0070 N 0 0 0
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+ 3.9084 0.9067 0.0021 C 0 0 0
+ 4.0192 -0.4843 0.0029 C 0 0 0
+ 0.1812 2.3985 0.0000 H 0 0 0
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+ 11 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13104-21-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ 0.9200 -0.3713 -0.2729 C 0 0 0
+ -0.5482 -0.2089 -0.1826 C 0 0 0
+ 1.6425 -0.8374 0.8272 C 0 0 0
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+ -3.8814 -1.9855 -0.5209 O 0 0 0
+ -3.2213 -0.0064 1.0790 O 0 0 0
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+ -4.8670 -0.5886 0.0000 H 0 0 0
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+ 1 4 2 0
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+ 7 21 1 0
+ 9 22 1 0
+ 17 23 1 0
+ 17 24 1 0
+ 17 25 1 0
+ 18 26 1 0
+ 18 27 1 0
+ 18 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+25265-71-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ 2.3934 -0.1338 -0.3349 C 0 0 0
+ 1.1362 0.7202 -0.1590 C 0 0 0
+ 3.6098 0.7784 -0.5051 C 0 0 0
+ 2.5741 -0.9585 0.8181 O 0 0 0
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+ -1.4803 -0.7517 0.0000 H 0 0 0
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+ -4.2713 -0.1036 0.0000 H 0 0 0
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+ 4 16 1 0
+ 6 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+ 8 20 1 0
+ 8 21 1 0
+ 8 22 1 0
+ 9 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+151258-40-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ 1.0133 -0.0442 0.0069 C 0 0 0
+ -0.0667 -1.0452 0.0930 C 0 0 0
+ 0.4509 1.2427 -0.0865 C 0 0 0
+ 2.4226 -0.1789 0.0100 C 0 0 0
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+ -0.1458 -2.4317 0.2425 C 0 0 0
+ -1.0057 1.1038 -0.0161 C 0 0 0
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+ -2.5183 -0.9720 -0.0746 C 0 0 0
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+ -2.5714 -2.3353 0.0634 C 0 0 0
+ -3.4313 1.3420 0.2646 C 0 0 0
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+ -3.6873 1.3303 1.6704 O 0 0 0
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+ -4.9048 0.4380 0.0000 H 0 0 0
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+ 15 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+122-14-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ -0.0636 0.2413 0.9483 C 0 0 0
+ -1.3628 0.4354 1.2967 O 0 0 0
+ 0.6459 1.2543 0.3202 C 0 0 0
+ 0.5570 -0.9683 1.2254 C 0 0 0
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+ -1.9226 -1.7129 -0.1117 O 0 0 0
+ -3.8191 0.0167 0.4578 O 0 0 0
+ -1.8820 0.7785 -1.4742 S 0 0 0
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+ -2.8118 -2.1970 -1.1202 C 0 0 0
+ -4.0327 1.4038 0.7267 C 0 0 0
+ 3.9954 -0.3654 -0.1418 N 0 3 0
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+ 4.8770 0.2607 0.4188 O 0 5 0
+ 0.2516 2.1745 0.0000 H 0 0 0
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+ 13 24 1 0
+ 13 25 1 0
+ 13 26 1 0
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+ 14 28 1 0
+ 14 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+143-07-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 37 1 V2000
+ 1.7538 -0.6487 0.0000 C 0 0 0
+ 0.5415 0.2847 0.0000 C 0 0 0
+ 3.0379 0.1832 0.0000 C 0 0 0
+ -0.7426 -0.5472 0.0000 C 0 0 0
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+ -3.6530 1.3120 0.0000 H 0 0 0
+ -5.1801 1.3741 0.0000 H 0 0 0
+ -6.5337 -1.1685 0.0000 H 0 0 0
+ -5.0066 -1.2306 0.0000 H 0 0 0
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+ -7.6765 1.4755 0.0000 H 0 0 0
+ -8.8557 0.7203 0.0000 H 0 0 0
+ -9.1949 -0.8667 0.0000 H 0 0 0
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+ 14 36 1 0
+ 14 37 1 0
+ 14 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+55-21-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.1646 0.0044 0.0033 C 0 0 0
+ 0.5364 -1.2028 0.0029 C 0 0 0
+ 0.5363 1.2112 0.0009 C 0 0 0
+ -1.6430 0.0045 0.0001 C 0 0 0
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+ -2.3169 1.1717 0.0004 N 0 0 0
+ -2.2509 -1.0482 -0.0029 O 0 0 0
+ 2.6046 0.0043 -0.0022 C 0 0 0
+ 0.0210 -2.1033 0.0000 H 0 0 0
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+ 2.4378 -2.0925 0.0000 H 0 0 0
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+ -1.7981 2.0702 0.0000 H 0 0 0
+ -3.3544 1.1717 0.0000 H 0 0 0
+ 3.6421 0.0043 0.0000 H 0 0 0
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+ 6 9 2 0
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+ 3 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 9 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78-95-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 1.0993 0.0272 -0.0013 C 0 0 0
+ -0.0853 0.9588 0.0015 C 0 0 0
+ 2.4983 0.5873 -0.0004 C 0 0 0
+ 0.9274 -1.1681 0.0008 O 0 0 0
+ -1.6085 -0.0058 -0.0003 Cl 0 0 0
+ 0.7093 1.7625 0.0000 H 0 0 0
+ -0.7941 1.8392 0.0000 H 0 0 0
+ 2.9184 -0.4620 0.0000 H 0 0 0
+ 3.5476 1.0074 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+51-65-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -1.7932 -0.1092 -0.4036 C 0 0 0
+ -3.2276 0.2270 -0.0865 C 0 0 0
+ -0.9655 -0.0769 0.8828 C 0 0 0
+ -1.7245 -1.4515 -0.9965 N 0 0 0
+ -3.6406 1.5038 -0.1189 O 0 0 0
+ -4.0059 -0.6527 0.1969 O 0 0 0
+ 0.4997 -0.0137 0.5359 C 0 0 0
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+ 1.2799 -1.1519 0.6228 C 0 0 0
+ 2.4075 1.2424 -0.1820 C 0 0 0
+ 2.6234 -1.0952 0.3049 C 0 0 0
+ 3.1884 0.1022 -0.1008 C 0 0 0
+ 4.5019 0.1589 -0.4117 F 0 0 0
+ -1.6970 0.8942 0.0000 H 0 0 0
+ -1.4339 -0.9695 0.0000 H 0 0 0
+ -0.4255 -0.9281 0.0000 H 0 0 0
+ -2.5706 -1.9995 0.0000 H 0 0 0
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+ 3 16 1 0
+ 4 17 1 0
+ 4 18 1 0
+ 5 19 1 0
+ 8 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+959-33-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 2.0261 1.0205 -0.0038 C 0 0 0
+ 0.7064 0.5032 -0.0034 C 0 0 0
+ 2.2082 2.2243 -0.0004 O 0 0 0
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+ -4.0939 1.1750 0.0057 C 0 0 0
+ -3.2138 -1.0700 -0.0081 C 0 0 0
+ -4.2989 -0.2001 0.0019 C 0 0 0
+ -5.5626 -0.6953 0.0028 O 0 0 0
+ -5.4480 -2.1197 -0.0018 C 0 0 0
+ 0.5505 -0.5278 0.0000 H 0 0 0
+ -0.1949 2.3781 0.0000 H 0 0 0
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+ -1.1177 -1.2262 0.0000 H 0 0 0
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+ -3.3729 -2.1005 0.0000 H 0 0 0
+ -6.4874 -2.2033 0.0000 H 0 0 0
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+ 15 29 1 0
+ 18 30 1 0
+ 18 31 1 0
+ 18 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5784-45-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ -2.3607 1.0931 -0.0004 Cl 0 0 0
+ -1.1143 -0.1153 -0.0015 C 0 0 0
+ 0.2423 0.2565 -0.0005 C 0 0 0
+ -1.4227 -1.3945 0.0021 N 0 0 0
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+ -0.5478 -2.3299 0.0020 N 0 0 0
+ 0.7477 -2.1091 -0.0025 C 0 0 0
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+ -0.0418 2.3688 0.0000 H 0 0 0
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+ 11 9 2 0
+ 7 8 1 0
+ 10 11 1 0
+ 6 12 1 0
+ 8 13 1 0
+ 9 14 1 0
+ 10 15 1 0
+ 11 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1193-54-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ 0.6734 -0.1452 -0.0020 C 0 0 0
+ -0.6734 -0.1452 -0.0006 C 0 0 0
+ 1.0995 1.2713 -0.0011 C 0 0 0
+ 1.7092 -1.5384 0.0019 Cl 0 0 0
+ -1.0995 1.2713 0.0012 C 0 0 0
+ -1.7092 -1.5384 -0.0014 Cl 0 0 0
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+ 2.2472 1.6674 -0.0023 O 0 0 0
+ -2.2472 1.6675 0.0022 O 0 0 0
+ 0.0000 3.0562 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 2 0
+ 5 9 2 0
+ 5 7 1 0
+ 7 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-41-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.5516 0.0010 -0.2868 C 0 0 0
+ 0.1268 -1.1968 -0.1580 C 0 0 0
+ 0.1280 1.1975 -0.1567 C 0 0 0
+ -2.0307 0.0020 -0.5751 C 0 0 0
+ 1.4845 -1.1977 0.1007 C 0 0 0
+ 1.4861 1.1966 0.1020 C 0 0 0
+ -2.8073 -0.0017 0.7432 C 0 0 0
+ 2.1643 -0.0009 0.2307 C 0 0 0
+ -0.3932 -2.0883 0.0000 H 0 0 0
+ -0.3909 2.0897 0.0000 H 0 0 0
+ -1.5157 0.8964 0.0000 H 0 0 0
+ -2.5494 0.8943 0.0000 H 0 0 0
+ 2.0034 -2.0899 0.0000 H 0 0 0
+ 2.0061 2.0881 0.0000 H 0 0 0
+ -2.8122 1.0304 0.0000 H 0 0 0
+ -3.8394 -0.0066 0.0000 H 0 0 0
+ -2.8024 -1.0338 0.0000 H 0 0 0
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+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+458-37-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 48 1 V2000
+ -4.9491 0.0480 -0.0043 C 0 0 0
+ -6.0943 -0.7587 -0.0054 C 0 0 0
+ -5.0801 1.4425 0.0024 C 0 0 0
+ -3.6160 -0.5662 -0.0040 C 0 0 0
+ -7.3451 -0.1750 0.0001 C 0 0 0
+ -6.3321 2.0157 0.0079 C 0 0 0
+ -2.5091 0.2165 -0.0030 C 0 0 0
+ -7.4669 1.2146 0.0068 C 0 0 0
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+ -1.2305 -0.3726 -0.0027 C 0 0 0
+ -8.6987 1.7860 0.0122 O 0 0 0
+ -8.0130 -2.3124 -0.0090 C 0 0 0
+ 0.0000 0.4975 -0.0015 C 0 0 0
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+ 7.3451 -0.1750 0.0018 C 0 0 0
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+ 27 47 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+17433-31-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 1.3795 0.2099 0.0562 C 0 0 0
+ -0.0224 0.6775 0.1624 C 0 0 0
+ 2.3755 1.0984 -0.3416 C 0 0 0
+ 1.6766 -1.0510 0.3462 N 0 0 0
+ -0.9907 -0.1776 0.5468 N 0 0 0
+ -0.2992 1.8319 -0.0971 O 0 0 0
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+ 2.9077 -1.5059 0.2653 C 0 0 0
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+ -3.2774 -0.3116 -0.1017 C 0 0 0
+ -4.7033 0.1639 0.0063 C 0 0 0
+ -2.9947 -1.2127 -0.8626 O 0 0 0
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+ 5 15 1 0
+ 7 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2208-41-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ -0.8630 -0.6343 0.3289 C 0 0 0
+ -1.7843 -1.5801 -0.1533 C 0 0 0
+ 0.3683 -1.3760 0.6146 C 0 0 0
+ -1.2316 0.7094 0.4385 C 0 0 0
+ -3.0637 -1.1696 -0.5150 C 0 0 0
+ -1.1476 -2.8031 -0.1557 N 0 0 0
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+ 1.6542 -0.8043 1.1537 C 0 0 0
+ -2.5017 1.1010 0.0716 C 0 0 0
+ -3.4198 0.1591 -0.3988 C 0 0 0
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+ -2.8650 2.4080 0.1767 O 0 0 0
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+ -1.7317 3.1118 0.6890 C 0 0 0
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+ -1.2039 2.2618 0.0000 H 0 0 0
+ -0.8817 3.6396 0.0000 H 0 0 0
+ -2.2595 3.9618 0.0000 H 0 0 0
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+ 17 32 1 0
+ 17 33 1 0
+ 17 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4719-04-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 36 1 V2000
+ 1.3814 -0.1636 -0.1830 N 0 0 0
+ 0.5455 -1.2555 -0.6959 C 0 0 0
+ 0.8158 1.0878 -0.7012 C 0 0 0
+ 2.7042 -0.3176 -0.8031 C 0 0 0
+ -0.8214 -1.1177 -0.1795 N 0 0 0
+ -0.5463 1.2671 -0.1849 N 0 0 0
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+ -1.3487 0.1502 -0.6977 C 0 0 0
+ -1.6156 -2.1886 -0.7962 C 0 0 0
+ -1.0761 2.4880 -0.8068 C 0 0 0
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+ -2.1787 -3.0998 0.2964 C 0 0 0
+ -1.6159 3.4206 0.2794 C 0 0 0
+ -3.1493 -2.3824 1.0614 O 0 0 0
+ -0.5306 3.9081 1.0710 O 0 0 0
+ 0.2649 -2.2141 0.0000 H 0 0 0
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+ 14 35 1 0
+ 15 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3322-93-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -0.3261 -0.3721 -0.0244 C 0 0 0
+ 0.4418 0.0847 -1.2664 C 0 0 0
+ -0.0008 0.5572 1.1467 C 0 0 0
+ -1.8288 -0.3275 -0.3087 C 0 0 0
+ 1.9444 0.0401 -0.9821 C 0 0 0
+ 1.5018 0.5126 1.4311 C 0 0 0
+ -2.5966 -0.7844 0.9333 C 0 0 0
+ -2.3550 1.5110 -0.7650 Br 0 0 0
+ 2.2697 0.9695 0.1890 C 0 0 0
+ 2.4707 -1.7983 -0.5255 Br 0 0 0
+ -4.5275 -0.7270 0.5680 Br 0 0 0
+ 4.2006 0.9121 0.5544 Br 0 0 0
+ -0.0434 -1.4635 0.0000 H 0 0 0
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+ -0.4210 0.8104 0.0000 H 0 0 0
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+ -1.0974 0.8190 0.0000 H 0 0 0
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+ 6 21 1 0
+ 7 22 1 0
+ 7 23 1 0
+ 9 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+151-18-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ -0.0937 0.6601 0.0000 C 0 0 0
+ -1.0747 -0.5140 0.0000 C 0 0 0
+ 1.2859 0.1468 0.0000 C 0 0 0
+ -2.4514 -0.0017 0.0000 N 0 0 0
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+ -1.0145 1.2670 0.0000 H 0 0 0
+ -1.5737 -1.4975 0.0000 H 0 0 0
+ -0.1539 -1.1209 0.0000 H 0 0 0
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+ -3.3013 -0.7045 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 2 4 1 0
+ 3 5 3 0
+ 1 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+60-82-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ 0.8553 0.0096 1.1019 C 0 0 0
+ -0.4473 0.0056 0.3441 C 0 0 0
+ 0.8513 0.0126 2.3157 O 0 0 0
+ 2.1232 0.0038 0.3754 C 0 0 0
+ -1.6135 0.0062 1.3345 C 0 0 0
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+ -3.5106 -1.1975 0.2327 C 0 0 0
+ -3.5176 1.1987 0.2317 C 0 0 0
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+ -4.7051 -1.2038 -0.4617 C 0 0 0
+ -4.7117 1.1977 -0.4624 C 0 0 0
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+ 13 29 1 0
+ 14 30 1 0
+ 16 31 1 0
+ 17 32 1 0
+ 18 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+75-34-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.0000 -0.5010 0.4661 C 0 0 0
+ -0.0001 -1.8858 -0.1843 C 0 0 0
+ 1.4721 0.4043 -0.0477 Cl 0 0 0
+ -1.4721 0.4044 -0.0477 Cl 0 0 0
+ 1.1314 -1.1335 0.0000 H 0 0 0
+ -1.2962 -1.8857 0.0000 H 0 0 0
+ -0.0002 -3.1819 0.0000 H 0 0 0
+ 1.2960 -1.8859 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+578-95-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -1.2053 0.8905 0.1156 C 0 0 0
+ -1.2573 -0.5115 0.0229 C 0 0 0
+ 0.0000 1.5347 0.3055 N 0 0 0
+ -2.3862 1.6216 0.0191 C 0 0 0
+ 0.0000 -1.2776 0.1203 C 0 0 0
+ -2.4800 -1.1576 -0.1611 C 0 0 0
+ 1.2053 0.8903 0.1172 C 0 0 0
+ -3.5867 0.9699 -0.1618 C 0 0 0
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+ 0.0001 -2.4855 0.2737 O 0 0 0
+ -3.6353 -0.4137 -0.2557 C 0 0 0
+ 2.3864 1.6217 0.0191 C 0 0 0
+ 2.4802 -1.1576 -0.1614 C 0 0 0
+ 3.5862 0.9703 -0.1645 C 0 0 0
+ 3.6355 -0.4140 -0.2533 C 0 0 0
+ 0.0001 2.5722 0.0000 H 0 0 0
+ -2.3566 2.6587 0.0000 H 0 0 0
+ -2.5246 -2.1942 0.0000 H 0 0 0
+ -4.4689 1.5160 0.0000 H 0 0 0
+ -4.5547 -0.8945 0.0000 H 0 0 0
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+ 8 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+117066-35-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 43 1 V2000
+ -0.8559 -0.1224 -0.1052 C 0 0 0
+ -2.1075 -0.9151 -0.1060 C 0 0 0
+ -0.9335 1.2771 -0.1675 C 0 0 0
+ 0.3822 -0.7453 -0.0381 C 0 0 0
+ -3.3060 -0.2835 0.2271 C 0 0 0
+ -2.0994 -2.2670 -0.4328 C 0 0 0
+ 0.1545 2.0113 -0.1606 N 0 0 0
+ -2.2851 1.9394 -0.2509 C 0 0 2
+ 1.5208 0.0646 -0.0359 C 0 0 0
+ -3.3082 1.1775 0.5858 C 0 0 2
+ -4.4819 -1.0054 0.2267 C 0 0 0
+ -3.2825 -2.9792 -0.4282 C 0 0 0
+ 1.3728 1.4690 -0.0992 C 0 0 0
+ -2.7151 1.9743 -1.6132 O 0 0 0
+ 2.8687 -0.5059 0.0311 C 0 0 0
+ -2.9962 1.3280 1.9722 O 0 0 0
+ -4.4699 -2.3495 -0.0997 C 0 0 0
+ 2.5241 2.2915 -0.0925 C 0 0 0
+ 3.9768 0.3721 0.0339 C 0 0 0
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+ 5.2713 -0.1612 0.0972 C 0 0 0
+ 4.3529 -2.3730 0.1520 C 0 0 0
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+ -1.1946 -2.7749 0.0000 H 0 0 0
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+ -4.2358 1.6424 0.0000 H 0 0 0
+ -5.3896 -0.5028 0.0000 H 0 0 0
+ -3.2544 -4.0164 0.0000 H 0 0 0
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+ -2.0617 1.7788 0.0000 H 0 0 0
+ -5.3566 -2.8883 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 21 36 1 0
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+ 23 38 1 0
+ 24 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2363-23-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.4532 0.6215 0.0030 C 0 0 0
+ -0.9879 -0.6614 0.0011 C 0 0 0
+ 0.9163 0.7967 0.0027 C 0 0 0
+ -1.3508 1.7985 -0.0008 N 0 3 0
+ -0.1414 -1.7633 -0.0011 C 0 0 0
+ -2.7351 -0.8899 0.0020 S 0 0 0
+ 1.7559 -0.3026 0.0005 C 0 0 0
+ -0.8814 2.9224 0.0009 O 0 0 0
+ -2.5588 1.6431 -0.0056 O 0 5 0
+ 1.2274 -1.5804 -0.0014 C 0 0 0
+ -2.8157 -2.7021 -0.0013 C 0 0 0
+ 3.2236 -0.1106 -0.0002 N 0 3 0
+ 3.9643 -1.0775 -0.0022 O 0 0 0
+ 3.6907 1.0143 0.0011 O 0 5 0
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+ -0.5371 -2.7221 0.0000 H 0 0 0
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+ -2.8618 -3.7383 0.0000 H 0 0 0
+ -1.7795 -2.7482 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
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+ 7 10 2 0
+ 3 15 1 0
+ 5 16 1 0
+ 10 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+58658-11-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 40 1 V2000
+ 0.5314 0.0018 -0.7200 C 0 0 0
+ 1.1596 -1.2070 -0.3582 C 0 0 0
+ 1.1668 1.2059 -0.3566 C 0 0 0
+ -0.6610 0.0059 -1.4107 N 0 0 0
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+ 3.0081 -2.3858 0.7037 C 0 0 0
+ 1.2119 -3.5978 -0.3247 C 0 0 0
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+ -5.4871 0.0058 1.3664 N 0 0 0
+ -0.6593 0.9297 0.0000 H 0 0 0
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+ 17 32 1 0
+ 18 33 1 0
+ 19 34 1 0
+ 20 35 1 0
+ 22 36 1 0
+ 22 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+536-33-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.4759 0.5330 0.0118 C 0 0 0
+ 0.4589 -0.4883 0.2130 C 0 0 0
+ -0.0038 1.8444 -0.1147 C 0 0 0
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+ 11 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97931-39-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ -0.6865 0.1703 -0.0379 C 0 0 0
+ -2.1420 0.0374 0.0114 C 0 0 0
+ -0.1258 1.4574 -0.0438 C 0 0 0
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+ -0.9644 2.5830 -0.1242 C 0 0 0
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+ 19 34 1 0
+ 20 35 1 0
+ 23 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106-97-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.5504 -0.5313 0.0000 C 0 0 0
+ -0.5504 0.5313 0.0000 C 0 0 0
+ 1.9192 0.1524 0.0000 C 0 0 0
+ -1.9192 -0.1524 0.0000 C 0 0 0
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+ 2.4320 -0.8742 0.0000 H 0 0 0
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+ -2.4320 0.8742 0.0000 H 0 0 0
+ -2.9458 -0.6652 0.0000 H 0 0 0
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+ 2 7 1 0
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+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+33389-36-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ -2.8838 -0.7553 -0.0702 C 0 0 0
+ -2.1481 -1.9623 0.0238 C 0 0 0
+ -2.1673 0.4670 -0.1367 C 0 0 0
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+ -0.8448 0.4228 -0.1078 N 0 0 0
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+ 3.5110 -1.5010 0.1114 C 0 0 0
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+ -4.8260 0.0798 0.0000 H 0 0 0
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+ 11 27 1 0
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+ 12 29 1 0
+ 14 30 1 0
+ 14 31 1 0
+ 16 32 1 0
+ 17 33 1 0
+ 19 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+110-57-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.5607 0.8775 -0.3386 C 0 0 0
+ -0.5607 0.8776 0.3386 C 0 0 0
+ 1.8804 0.8776 0.3890 C 0 0 0
+ -1.8804 0.8775 -0.3890 C 0 0 0
+ 2.8170 -0.5946 -0.0651 Cl 0 0 0
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+ 0.5607 -0.1123 0.0000 H 0 0 0
+ -0.5607 1.8674 0.0000 H 0 0 0
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+ 1 2 2 3
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+ 3 5 1 0
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+ 1 7 1 0
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+ 3 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1615-02-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.1472 -0.4125 0.0046 C 0 0 0
+ 0.7410 -1.4934 0.0034 C 0 0 0
+ 0.3519 0.8942 0.0034 C 0 0 0
+ -1.5993 -0.6490 0.0011 C 0 0 0
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+ 5 16 1 0
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+ 7 18 1 0
+ 11 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+103393-70-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ 0.3136 0.7929 -0.1223 C 0 0 0
+ 0.2406 -0.4897 -0.2701 C 0 0 0
+ 1.6895 1.2163 0.1338 C 0 0 0
+ -0.7978 1.7334 -0.1982 C 0 0 0
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+ -0.4630 3.1532 0.0047 C 0 0 0
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+ -4.3035 -1.1943 0.6876 Cl 0 0 0
+ -1.2562 -2.1163 0.0000 H 0 0 0
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+ -2.8631 1.8947 0.0000 H 0 0 0
+ -1.2380 3.9154 0.0000 H 0 0 0
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+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7269-60-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ -2.3125 -0.9763 0.0001 N 0 0 0
+ -3.6488 -0.5081 0.0010 O 0 0 0
+ -1.2631 -0.0740 0.0012 C 0 0 0
+ 0.0691 -0.5207 0.0004 C 0 0 0
+ -1.4921 1.2352 -0.0025 N 0 0 0
+ 1.0919 0.4429 0.0011 C 0 0 0
+ 0.6663 -1.7367 -0.0010 N 0 0 0
+ -0.4972 2.1034 -0.0019 C 0 0 0
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+ 0.7655 1.7311 0.0021 N 0 0 0
+ 1.9587 -1.5845 -0.0012 C 0 0 0
+ 3.6199 0.3151 0.0003 C 0 0 0
+ -2.1228 -1.9809 0.0000 H 0 0 0
+ -4.6137 -0.1700 0.0000 H 0 0 0
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+ 2 14 1 0
+ 8 15 1 0
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+ 12 17 1 0
+ 12 18 1 0
+ 12 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1074-12-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.2724 0.1103 -0.0010 C 0 0 0
+ -1.1846 0.3358 -0.0002 C 0 0 0
+ 1.1525 1.1982 0.0003 C 0 0 0
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+ -1.6236 1.4674 0.0017 O 0 0 0
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+ 4.0363 -0.4722 0.0000 H 0 0 0
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+ 1 3 1 0
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+ 2 6 2 0
+ 3 7 2 0
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+ 7 10 1 0
+ 8 10 2 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5047-01-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.7329 -0.2807 0.0008 C 0 0 0
+ -0.7329 -0.2807 0.0006 C 0 0 0
+ 1.4115 0.9588 0.0003 C 0 0 0
+ 1.4642 -1.4700 -0.0042 C 0 0 0
+ -1.4115 0.9588 -0.0002 C 0 0 0
+ -1.4642 -1.4700 0.0017 C 0 0 0
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+ 0.6741 2.1657 -0.0009 C 0 0 0
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+ -2.8136 0.9704 -0.0004 C 0 0 0
+ -0.6741 2.1657 -0.0002 C 0 0 0
+ -2.8292 -1.4252 0.0019 C 0 0 0
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+ -3.5004 -0.2081 0.0002 C 0 0 0
+ 4.9805 -0.1906 0.0009 N 0 3 0
+ -4.9805 -0.1906 0.0000 N 0 3 0
+ 5.6019 -1.2381 0.0016 O 0 0 0
+ 5.5769 0.8714 0.0001 O 0 5 0
+ -5.6019 -1.2381 0.0005 O 0 0 0
+ -5.5769 0.8714 -0.0007 O 0 5 0
+ 0.9694 -2.3902 0.0000 H 0 0 0
+ -0.9694 -2.3902 0.0000 H 0 0 0
+ 3.3304 1.8784 0.0000 H 0 0 0
+ 1.1852 3.0769 0.0000 H 0 0 0
+ 3.3751 -2.3160 0.0000 H 0 0 0
+ -3.3304 1.8784 0.0000 H 0 0 0
+ -1.1852 3.0769 0.0000 H 0 0 0
+ -3.3751 -2.3160 0.0000 H 0 0 0
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+ 11 27 1 0
+ 12 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109-73-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ -0.0687 -0.3500 0.0000 C 0 0 0
+ -1.3194 0.5313 0.0000 C 0 0 0
+ 1.1791 0.5353 0.0000 C 0 0 0
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+ -0.8315 -1.2073 0.0000 H 0 0 0
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+ -2.0849 1.3861 0.0000 H 0 0 0
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+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 5 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+79-09-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.3943 -0.0041 -0.0013 C 0 0 0
+ -0.8279 0.8775 0.0013 C 0 0 0
+ 1.6187 0.5461 -0.0001 O 0 0 0
+ 0.2722 -1.2061 0.0007 O 0 0 0
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+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+25973-55-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 57 59 1 V2000
+ 1.5132 -0.0865 -0.0151 N 0 0 0
+ 0.1138 -0.1064 -0.0334 C 0 0 0
+ 2.3213 0.0872 1.1165 N 0 0 0
+ 2.3553 -0.2429 -1.1242 N 0 0 0
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+ 26 57 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+123-30-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -1.4329 -0.0001 0.0019 C 0 0 0
+ -0.7383 -1.2022 0.0013 C 0 0 0
+ -0.7381 1.2024 0.0014 C 0 0 0
+ -2.8323 -0.0001 -0.0027 N 0 0 0
+ 0.6430 -1.2013 0.0002 C 0 0 0
+ 0.6428 1.2015 0.0002 C 0 0 0
+ 1.3360 -0.0001 -0.0004 C 0 0 0
+ 2.6960 -0.0001 -0.0011 O 0 0 0
+ -1.2580 -2.1033 0.0000 H 0 0 0
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+ -3.3524 -0.9010 0.0000 H 0 0 0
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+ 3 10 1 0
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+ 5 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6270-13-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ -2.0566 0.0964 0.0838 N 0 0 0
+ -2.8228 1.1303 -0.6163 C 0 0 0
+ -2.7229 -0.7819 1.0486 C 0 0 0
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+ -3.7274 1.5112 0.0000 H 0 0 0
+ -3.4291 0.3584 0.0000 H 0 0 0
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+ -3.5273 -2.9781 0.0000 H 0 0 0
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+ -0.5247 3.4900 0.0000 H 0 0 0
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+ 14 31 1 0
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+ 16 33 1 0
+ 17 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-93-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.9207 0.0000 0.3389 C 0 0 0
+ -0.2242 -1.2492 -0.2045 C 0 0 0
+ -0.2242 1.2492 -0.2045 C 0 0 0
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+ 3 12 1 0
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+ 5 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+ 7 18 1 0
+ 7 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50-00-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 4 3 1 V2000
+ -0.6898 0.0000 0.0000 C 0 0 0
+ 0.5178 0.0000 0.0000 O 0 0 0
+ -1.1427 0.7844 0.0000 H 0 0 0
+ -1.1427 -0.7844 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99-98-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 2.1040 0.0000 0.0022 N 0 0 0
+ 2.8365 -1.2687 0.0032 C 0 0 0
+ 2.8365 1.2687 -0.0046 C 0 0 0
+ 0.7040 0.0001 0.0018 C 0 0 0
+ 0.0098 1.2024 0.0009 C 0 0 0
+ 0.0096 -1.2027 -0.0032 C 0 0 0
+ -1.3713 1.2025 0.0006 C 0 0 0
+ -1.3711 -1.2026 -0.0036 C 0 0 0
+ -2.0655 0.0001 0.0013 C 0 0 0
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+ 5 17 1 0
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+ 7 19 1 0
+ 8 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92-62-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -1.1968 0.9603 -0.0024 C 0 0 0
+ -1.1602 -0.5058 -0.0015 C 0 0 0
+ -0.0002 1.6803 -0.0023 C 0 0 0
+ -2.4440 1.6189 0.0025 C 0 0 0
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+ -2.3806 -1.2086 -0.0011 C 0 0 0
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+ -3.5887 0.8919 0.0080 C 0 0 0
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+ -0.0003 2.7279 0.0000 H 0 0 0
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+ -2.3860 -2.2562 0.0000 H 0 0 0
+ -4.5109 1.3888 0.0000 H 0 0 0
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+ -4.7651 -2.2584 0.0000 H 0 0 0
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+ 12 22 1 0
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+ 16 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+147293-15-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 0.3809 -0.4186 0.0018 C 0 0 0
+ -1.0758 -0.4056 0.0012 C 0 0 0
+ 1.0594 0.8048 0.0007 C 0 0 0
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+ 13 22 1 0
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+ 14 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+614-48-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 3.6525 0.2884 -0.0008 C 0 0 0
+ 2.3277 0.9463 -0.0008 C 0 0 0
+ 4.8173 1.0577 -0.0013 C 0 0 0
+ 3.7435 -1.1050 0.0053 C 0 0 0
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+ -2.3353 -3.2640 0.0000 H 0 0 0
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+ 15 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+94500-46-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ 0.4191 0.3111 0.1247 C 0 0 0
+ -0.7507 1.0913 0.1360 C 0 0 0
+ 1.6667 0.9241 -0.0884 C 0 0 0
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+ -1.0810 -2.7747 0.0000 H 0 0 0
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+ 19 33 1 0
+ 20 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+620-89-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 0.2282 -1.0695 -0.0322 C 0 0 0
+ -1.0614 -1.6064 -0.0527 N 0 0 0
+ 0.8477 -0.7917 1.1802 C 0 0 0
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+ -4.3703 0.9209 0.0127 C 0 0 0
+ 4.7319 0.7870 -1.0155 O 0 0 0
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+ 11 25 1 0
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+ 17 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+756-79-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ -0.0092 -0.3184 -0.0026 P 0 0 0
+ -0.8418 0.8543 0.7210 O 0 0 0
+ 1.5460 -0.1967 0.3956 O 0 0 0
+ -0.6491 -1.9386 0.5348 C 0 0 0
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+ 6 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+555-66-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 44 1 V2000
+ 2.5315 0.2656 -0.6897 C 0 0 0
+ 3.3724 -0.6561 -0.0934 C 0 0 0
+ 2.9100 1.5916 -0.7837 C 0 0 0
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+ -4.7873 -0.8745 0.5299 C 0 0 0
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+ -7.0838 0.0683 0.8122 C 0 0 0
+ -8.1366 0.9965 0.2033 C 0 0 0
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+ 20 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64371-62-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 3.5436 -0.1439 -0.1226 C 0 0 0
+ 2.0374 -0.1059 -0.0907 C 0 0 0
+ 4.2902 1.1915 -0.1401 C 0 0 0
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+ -0.7295 -0.0362 -0.0322 C 0 0 0
+ -2.2127 0.0009 -0.0012 C 0 0 0
+ -2.8777 1.2064 0.2150 C 0 0 0
+ -2.9454 -1.1682 -0.1940 C 0 0 0
+ -4.2571 1.2352 0.2424 C 0 0 0
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+ 15 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112-53-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 38 1 V2000
+ -0.1780 -0.4036 -0.0044 C 0 0 0
+ -1.4284 0.4781 0.0052 C 0 0 0
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+ -2.6765 -0.4068 -0.0044 C 0 0 0
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+ -7.6734 -0.4132 -0.0045 C 0 0 0
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+ 12 38 1 0
+ 13 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13306-69-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
+ 1.6741 -0.2430 0.1819 P 0 0 0
+ 0.6262 -0.4931 1.3783 O 0 0 0
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+ 15 28 1 0
+ 15 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+117-08-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 16 1 V2000
+ -1.1269 0.7057 -0.0023 C 0 0 0
+ -1.1269 -0.7058 -0.0020 C 0 0 0
+ 0.0768 1.3958 -0.0013 C 0 0 0
+ -2.5453 1.1107 0.0024 C 0 0 0
+ 0.0769 -1.3958 -0.0009 C 0 0 0
+ -2.5452 -1.1108 -0.0032 C 0 0 0
+ 1.2742 0.6919 -0.0002 C 0 0 0
+ 0.0862 3.1317 -0.0022 Cl 0 0 0
+ -3.3088 -0.0001 0.0051 O 0 0 0
+ -2.9562 2.2533 0.0039 O 0 0 0
+ 1.2742 -0.6919 0.0000 C 0 0 0
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+ -2.9561 -2.2534 -0.0033 O 0 0 0
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+ 5 12 1 0
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+ 11 15 1 0
+ 6 9 1 0
+ 7 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2314-61-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.4244 -0.3118 0.0574 C 0 0 0
+ -1.8827 -0.0685 0.0183 C 0 0 0
+ 0.7682 0.9624 -0.1820 S 0 0 0
+ 0.1024 -1.5065 0.2813 C 0 0 0
+ -2.7313 -0.9930 -0.5925 C 0 0 0
+ -2.4166 1.0836 0.5968 C 0 0 0
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+ -4.0905 -0.7602 -0.6256 C 0 0 0
+ -3.7780 1.3047 0.5568 C 0 0 0
+ 3.9185 0.8262 -0.1690 S 0 0 0
+ -4.6131 0.3871 -0.0551 C 0 0 0
+ -0.4668 -2.3702 0.0000 H 0 0 0
+ -2.3968 -1.9719 0.0000 H 0 0 0
+ -1.7915 1.9078 0.0000 H 0 0 0
+ -4.7219 -1.5796 0.0000 H 0 0 0
+ -4.1188 2.2814 0.0000 H 0 0 0
+ -5.6351 0.5473 0.0000 H 0 0 0
+ 1 2 1 0
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+ 4 13 1 0
+ 5 14 1 0
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+ 9 16 1 0
+ 10 17 1 0
+ 12 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6755-16-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -0.6069 0.0218 -0.0035 C 0 0 0
+ -1.7772 -0.6501 -0.0028 O 0 0 0
+ -0.8954 1.3708 -0.0010 C 0 0 0
+ 0.6864 -0.5549 -0.0011 C 0 0 0
+ -2.7932 0.2238 0.0001 C 0 0 0
+ -2.2943 1.4799 0.0012 C 0 0 0
+ 1.7841 0.2416 -0.0022 C 0 0 0
+ -4.2308 -0.1298 0.0010 N 0 3 0
+ 3.0769 -0.3349 0.0003 C 0 0 0
+ -5.0741 0.7490 0.0037 O 0 0 0
+ -4.5702 -1.2996 -0.0010 O 0 5 0
+ 4.1677 0.4567 -0.0008 N 0 0 0
+ 3.2034 -1.5461 0.0034 O 0 0 0
+ 5.5057 -0.1400 0.0017 C 0 0 0
+ 6.5589 0.9698 -0.0002 C 0 0 0
+ -0.2255 2.1362 0.0000 H 0 0 0
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+ 14 21 1 0
+ 14 22 1 0
+ 15 23 1 0
+ 15 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100333-37-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ -0.1007 0.0301 -0.0032 C 0 0 0
+ -1.2340 -0.9102 -0.0528 C 0 0 0
+ -0.6277 1.3414 0.0811 C 0 0 0
+ 1.2893 -0.1465 -0.0292 C 0 0 0
+ -2.3942 -0.1292 0.0007 C 0 0 0
+ -1.4080 -2.2827 -0.1340 C 0 0 0
+ -2.1001 1.2360 0.0815 C 0 0 0
+ 0.2420 2.4259 0.1443 C 0 0 0
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+ 1.8779 -1.4971 -0.1249 C 0 0 0
+ -3.6905 -0.6507 -0.0240 C 0 0 0
+ -2.6943 -2.8180 -0.1588 C 0 0 0
+ -3.1766 2.1045 0.1387 C 0 0 0
+ 1.6098 2.2332 0.1237 C 0 0 0
+ 3.6284 0.7493 0.0076 C 0 0 0
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+ -3.8237 -2.0470 -0.1067 C 0 0 0
+ -4.7560 0.2640 0.0355 C 0 0 0
+ -4.4765 1.6007 0.1145 C 0 0 0
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+ 22 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4394-00-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ -2.2666 0.6139 0.6331 C 0 0 0
+ -2.9997 -0.4515 0.0810 C 0 0 0
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+ 16 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+19408-84-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 51 51 1 V2000
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+ 22 51 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96-37-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.8172 0.0713 0.4619 C 0 0 0
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+ 6 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+20562-03-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+133141 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+122-69-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
+ 4.4619 -0.0303 -0.0009 C 0 0 0
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+ 20 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+76180-96-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 0.3737 -0.4269 -0.0014 C 0 0 0
+ -1.0861 -0.4336 -0.0006 C 0 0 0
+ 1.0370 0.8038 -0.0007 C 0 0 0
+ 1.3123 -1.3927 0.0026 N 0 0 0
+ -1.7785 0.8016 0.0008 C 0 0 0
+ -1.8172 -1.6284 -0.0016 C 0 0 0
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+ 0.3112 1.9962 0.0007 C 0 0 0
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+ -1.0462 2.0040 0.0014 C 0 0 0
+ -3.1152 0.8105 0.0011 N 0 0 0
+ -3.1838 -1.5498 -0.0013 C 0 0 0
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+ 3.6967 -1.5460 0.0021 N 0 0 0
+ -3.8052 -0.3052 0.0001 C 0 0 0
+ -1.3355 -2.5488 0.0000 H 0 0 0
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+ -1.5524 2.9112 0.0000 H 0 0 0
+ -3.7554 -2.4173 0.0000 H 0 0 0
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+ -4.8430 -0.2581 0.0000 H 0 0 0
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+ 13 20 1 0
+ 13 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+70897-83-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 23 1 V2000
+ -3.0959 0.0000 0.8464 O 0 0 0
+ -2.0889 0.0000 -0.1675 C 0 0 0
+ -1.1686 1.2209 0.0228 C 0 0 0
+ -1.1686 -1.2209 0.0228 C 0 0 0
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+ 2.3767 0.7311 0.7594 C 0 0 0
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+ -2.5446 0.9141 0.0000 H 0 0 0
+ -0.7496 2.1524 0.0000 H 0 0 0
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+ -2.0476 -1.7410 0.0000 H 0 0 0
+ -0.7496 -2.1524 0.0000 H 0 0 0
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+ 3 14 1 0
+ 3 15 1 0
+ 4 16 1 0
+ 4 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106671-91-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ -0.3785 0.2559 0.0271 C 0 0 0
+ -1.2717 -0.9015 -0.0826 C 0 0 0
+ 1.0985 0.2347 0.0236 C 0 0 0
+ -1.1547 1.3253 0.1241 N 0 0 0
+ -2.5819 -0.3756 -0.0316 N 0 0 0
+ -0.9270 -2.1602 -0.2027 N 0 0 0
+ 1.8126 1.2229 -0.6583 C 0 0 0
+ 1.7873 -0.7708 0.7073 C 0 0 0
+ -2.4250 0.9724 0.0880 C 0 0 0
+ -3.8681 -0.8583 -0.0767 C 0 0 0
+ -1.7844 -3.0213 -0.2841 O 0 0 0
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+ -4.0506 1.5637 0.1385 S 0 0 0
+ -4.8911 -0.0044 0.0053 C 0 0 0
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+ 13 16 1 0
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+ 7 18 1 0
+ 8 19 1 0
+ 10 20 1 0
+ 12 21 1 0
+ 13 22 1 0
+ 15 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+62826-28-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.0984 -0.4108 0.3923 C 0 0 0
+ -1.0948 0.5072 0.0928 C 0 0 0
+ 1.2714 0.0687 0.7982 C 0 0 0
+ -0.3647 -1.7643 0.3235 C 0 0 0
+ -2.3548 0.0627 -0.2801 C 0 0 0
+ -0.8370 1.8395 0.1652 O 0 0 0
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+ -1.6231 -2.2049 -0.0434 C 0 0 0
+ -2.6146 -1.2924 -0.3524 C 0 0 0
+ -2.0438 2.5140 -0.1961 C 0 0 0
+ 3.5370 0.7132 -0.0348 C 0 0 0
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+ 1.5697 1.0594 0.0000 H 0 0 0
+ 0.5238 0.7839 0.0000 H 0 0 0
+ 0.4171 -2.4419 0.0000 H 0 0 0
+ -3.1390 0.7375 0.0000 H 0 0 0
+ 1.8828 1.2269 0.0000 H 0 0 0
+ -1.8323 -3.2181 0.0000 H 0 0 0
+ -3.5971 -1.6166 0.0000 H 0 0 0
+ -1.5390 3.4171 0.0000 H 0 0 0
+ -2.9469 3.0188 0.0000 H 0 0 0
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+ 7 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 11 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1663-39-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ -0.2303 -0.7669 0.0903 O 0 0 0
+ -1.5041 -0.0772 -0.0099 C 0 0 0
+ 0.9208 -0.0675 0.0378 C 0 0 0
+ -1.5594 0.7032 -1.3248 C 0 0 0
+ -2.6418 -1.0996 0.0246 C 0 0 0
+ -1.6533 0.8917 1.1648 C 0 0 0
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+ 0.8932 1.1473 0.0126 O 0 0 0
+ 3.3456 -0.0834 -0.0408 C 0 0 0
+ -0.5581 0.7742 0.0000 H 0 0 0
+ -1.6304 1.7045 0.0000 H 0 0 0
+ -2.5607 0.6322 0.0000 H 0 0 0
+ -3.3127 -0.3530 0.0000 H 0 0 0
+ -3.3884 -1.7705 0.0000 H 0 0 0
+ -1.9709 -1.8462 0.0000 H 0 0 0
+ -0.6612 1.0445 0.0000 H 0 0 0
+ -1.8061 1.8838 0.0000 H 0 0 0
+ -2.6454 0.7389 0.0000 H 0 0 0
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+ 5 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+616-44-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -1.0809 0.0625 0.0021 C 0 0 0
+ -0.5127 -1.1976 0.0011 C 0 0 0
+ -0.2705 1.1490 0.0015 C 0 0 0
+ -2.5790 0.2258 -0.0024 C 0 0 0
+ 0.8382 -1.3095 -0.0005 C 0 0 0
+ 1.3504 0.4007 -0.0006 S 0 0 0
+ -1.1377 -2.0826 0.0000 H 0 0 0
+ -0.5372 2.1991 0.0000 H 0 0 0
+ -2.4616 1.3029 0.0000 H 0 0 0
+ -3.6561 0.3432 0.0000 H 0 0 0
+ -2.6964 -0.8513 0.0000 H 0 0 0
+ 1.4487 -2.2046 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
+ 5 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 5 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+74940-61-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 24 1 V2000
+ -0.7434 1.4923 -0.0119 P 0 0 0
+ -0.2247 -0.2154 -0.3836 C 0 0 0
+ 0.4676 2.5032 -0.3340 O 0 0 0
+ -2.0178 1.8754 -0.9181 O 0 0 0
+ -1.1061 1.5973 1.4192 O 0 0 0
+ 0.9425 -0.5507 0.4124 O 0 0 0
+ -1.3647 -1.1791 -0.0482 C 0 0 0
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+ -2.4619 3.1621 -0.4833 C 0 0 0
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+ -0.8517 -2.8680 -0.4158 Cl 0 0 0
+ -1.7718 -1.0423 1.7029 Cl 0 0 0
+ -2.8141 -0.7626 -1.0364 Cl 0 0 0
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+ -0.0156 -1.1913 0.0000 H 0 0 0
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+ -1.5185 3.4877 0.0000 H 0 0 0
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+ 9 23 1 0
+ 14 24 1 0
+ 14 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+63041-90-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ -0.7398 0.1503 -0.0026 C 0 0 0
+ -2.1406 0.0226 0.0013 C 0 0 0
+ -0.1558 1.4402 0.0054 C 0 0 0
+ 0.0695 -1.0088 -0.0203 C 0 0 0
+ -2.9554 1.1764 0.0126 C 0 0 0
+ -2.7311 -1.2634 -0.0067 C 0 0 0
+ 1.3148 1.5637 0.0012 C 0 0 0
+ -0.9704 2.5675 0.0175 C 0 0 0
+ 1.5263 -0.8750 -0.0238 C 0 0 0
+ -0.5322 -2.2722 -0.0339 C 0 0 0
+ -2.3521 2.4453 0.0199 C 0 0 0
+ -4.3583 1.0364 0.0160 C 0 0 0
+ -1.9174 -2.3985 -0.0180 C 0 0 0
+ -4.1905 -1.3664 -0.0024 C 0 0 0
+ 2.1186 0.3960 -0.0106 C 0 0 0
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+ 2.3791 -2.0870 -0.0419 N 0 3 0
+ -4.9494 -0.2170 0.0083 C 0 0 0
+ 3.5225 0.5250 -0.0150 C 0 0 0
+ 3.3039 2.9165 0.0039 C 0 0 0
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+ 2.7908 -2.6812 1.1757 O 0 5 0
+ 4.0956 1.7809 -0.0077 C 0 0 0
+ -0.5335 3.5241 0.0000 H 0 0 0
+ 0.0691 -3.1350 0.0000 H 0 0 0
+ -2.9525 3.3087 0.0000 H 0 0 0
+ -4.9649 1.8955 0.0000 H 0 0 0
+ -2.3548 -3.3549 0.0000 H 0 0 0
+ -4.6559 -2.3095 0.0000 H 0 0 0
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+ -5.9984 -0.2921 0.0000 H 0 0 0
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+ 12 27 1 0
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+ 14 29 1 0
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+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 23 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6098-45-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 46 1 V2000
+ -2.6830 -0.0593 -0.4168 C 0 0 0
+ -4.0728 -0.5755 -0.3614 C 0 0 0
+ -2.2609 0.2741 0.8681 C 0 0 0
+ -1.8118 0.1171 -1.4948 C 0 0 0
+ -4.5196 -0.5649 0.9576 C 0 0 0
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+ -3.3989 -0.0265 1.8128 C 0 0 0
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+ -0.5482 0.6232 -1.2850 C 0 0 0
+ -5.7906 -1.0019 1.2641 C 0 0 0
+ -6.1942 -1.4680 -1.0531 C 0 0 0
+ -0.1336 0.9571 -0.0001 C 0 0 0
+ -6.6289 -1.4537 0.2598 C 0 0 0
+ 1.1478 1.4680 0.2095 N 0 0 0
+ 2.0618 0.7184 0.5032 O 0 0 0
+ 1.3742 2.7909 0.0870 C 0 0 0
+ 2.7101 0.0398 -0.4591 C 0 0 0
+ 1.8435 3.5884 1.2765 C 0 0 0
+ 1.2002 3.3399 -0.9812 O 0 0 0
+ 3.8189 -0.8696 -0.1028 C 0 0 0
+ 2.3844 0.1743 -1.6221 O 0 0 0
+ 4.4945 -1.5760 -1.0999 C 0 0 0
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+ 5.2355 -1.8728 1.5574 C 0 0 0
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+ -4.6341 -1.6967 0.0000 H 0 0 0
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+ -1.2048 1.4724 0.0000 H 0 0 0
+ -0.1822 -0.0021 0.0000 H 0 0 0
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+ -7.3343 -1.6194 0.0000 H 0 0 0
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+ 1.2190 3.9559 0.0000 H 0 0 0
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+ 4.5683 -0.3984 0.0000 H 0 0 0
+ 5.1575 -3.0457 0.0000 H 0 0 0
+ 5.7300 -1.3432 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
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+ 23 40 1 0
+ 24 41 1 0
+ 25 42 1 0
+ 26 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121-89-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ 1.3104 0.1896 -0.0033 C 0 0 0
+ 0.0865 -0.4875 -0.0027 C 0 0 0
+ 1.3276 1.5879 -0.0014 C 0 0 0
+ 2.5735 -0.5656 0.0002 C 0 0 0
+ -1.0925 0.2271 -0.0002 C 0 0 0
+ 0.1397 2.2884 0.0011 C 0 0 0
+ 3.8900 0.1679 -0.0005 C 0 0 0
+ 2.5550 -1.7780 0.0036 O 0 0 0
+ -1.0671 1.6112 0.0017 C 0 0 0
+ -2.3886 -0.4874 0.0000 N 0 3 0
+ -3.4312 0.1424 0.0022 O 0 0 0
+ -2.4128 -1.7051 -0.0020 O 0 5 0
+ 0.0660 -1.5254 0.0000 H 0 0 0
+ 2.2321 2.0972 0.0000 H 0 0 0
+ 0.1508 3.3264 0.0000 H 0 0 0
+ 4.3952 -0.7389 0.0000 H 0 0 0
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+ -1.9580 2.1439 0.0000 H 0 0 0
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+ 6 9 2 0
+ 2 13 1 0
+ 3 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 7 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+873-76-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -1.5159 -0.2060 -0.2620 C 0 0 0
+ -0.7555 -1.3423 -0.0590 C 0 0 0
+ -0.9035 1.0310 -0.3429 C 0 0 0
+ -3.0124 -0.3161 -0.4014 C 0 0 0
+ 0.6178 -1.2425 0.0632 C 0 0 0
+ 0.4693 1.1320 -0.2208 C 0 0 0
+ -3.6441 0.4447 0.6302 O 0 0 0
+ 1.2310 -0.0052 -0.0176 C 0 0 0
+ 2.9556 0.1209 0.1358 Cl 0 0 0
+ -1.2086 -2.2703 0.0000 H 0 0 0
+ -1.4800 1.8878 0.0000 H 0 0 0
+ -3.9253 -0.7989 0.0000 H 0 0 0
+ -2.7271 -1.3086 0.0000 H 0 0 0
+ 1.1937 -2.0997 0.0000 H 0 0 0
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+ -4.3038 1.2392 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
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+ 6 8 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+15743-13-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ -1.2310 0.0000 -0.0001 C 0 0 0
+ -0.3053 -1.1977 0.0000 C 0 0 0
+ -0.3053 1.1977 0.0003 C 0 0 0
+ -2.2589 0.0002 -1.4813 Cl 0 0 0
+ -2.2595 -0.0002 1.4808 Cl 0 0 0
+ 1.0652 -0.6721 0.0003 C 0 0 0
+ -0.6325 -2.3652 0.0001 O 0 0 0
+ 1.0652 0.6721 0.0005 C 0 0 0
+ -0.6325 2.3652 0.0004 O 0 0 0
+ 2.4957 -1.6556 -0.0001 Cl 0 0 0
+ 2.4957 1.6556 0.0000 Cl 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 2 0
+ 3 8 1 0
+ 3 9 2 0
+ 6 10 1 0
+ 8 11 1 0
+ 6 8 2 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+396-30-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -0.3529 0.6344 -0.0030 C 0 0 0
+ -0.6477 -0.7518 -0.0009 C 0 0 0
+ 0.9852 1.0597 -0.0023 C 0 0 0
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+ 9 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+86674-49-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ -0.3545 -0.2145 -0.0008 C 0 0 0
+ -1.5754 0.2458 -0.0171 C 0 0 0
+ 0.7901 0.7158 -0.0094 C 0 0 0
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+ 18 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1806-54-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 80 79 1 V2000
+ -0.0188 1.3754 0.1820 P 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3208-16-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.2903 -0.0503 -0.2668 C 0 0 0
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+ 7 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+106589-50-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 41 1 V2000
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+ 21 36 1 0
+ 22 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78281-06-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ -0.9145 0.0310 -0.0095 C 0 0 0
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+ 15 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+113698-22-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ -0.7185 0.4716 0.0035 C 0 0 0
+ -1.4780 -0.7197 0.0026 C 0 0 0
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+ -1.5805 1.5368 0.0001 N 0 0 0
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+ 22 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+85-86-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 46 1 V2000
+ 4.4606 0.7654 0.0216 C 0 0 0
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+ 18 38 1 0
+ 23 39 1 0
+ 24 40 1 0
+ 25 41 1 0
+ 26 42 1 0
+ 27 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+84498-34-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 34 1 V2000
+ 0.4761 0.7604 0.0021 C 0 0 0
+ -0.3777 -0.3577 0.0011 C 0 0 0
+ 1.9232 0.5361 0.0015 C 0 0 0
+ -0.0598 2.0603 -0.0022 C 0 0 0
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+ 14 26 1 0
+ 15 27 1 0
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+ 17 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+98-33-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -1.9412 0.0658 -0.0749 S 0 0 0
+ -2.4518 -1.0729 -0.7546 O 0 0 0
+ -2.1608 1.4174 -0.4546 O 0 0 0
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+ 9 16 1 0
+ 10 17 1 0
+ 10 18 1 0
+ 10 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+134-62-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ 0.4481 0.2131 0.2783 C 0 0 0
+ -0.9167 -0.1423 0.7220 C 0 0 0
+ 1.5073 -0.6696 0.4941 C 0 0 0
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+ 13 26 1 0
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+ 14 29 1 0
+ 14 30 1 0
+ 14 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+108043-88-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.7413 -0.3966 -0.0012 C 0 0 0
+ -0.6734 -0.3670 -0.0003 C 0 0 0
+ 1.4498 0.8118 -0.0009 C 0 0 0
+ 1.6476 -1.3939 0.0029 N 0 0 0
+ -1.3407 0.8698 0.0010 C 0 0 0
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+ -3.4288 -0.2447 -0.0003 C 0 0 0
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+ -0.9462 -2.4851 0.0000 H 0 0 0
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+ 12 21 1 0
+ 13 22 1 0
+ 13 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+534-07-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.0000 0.2511 -0.0002 C 0 0 0
+ -1.3051 1.0046 0.0012 C 0 0 0
+ 1.3051 1.0046 0.0012 C 0 0 0
+ 0.0000 -0.9565 0.0026 O 0 0 0
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+ -0.6330 1.9133 0.0000 H 0 0 0
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+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 3 6 1 0
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+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+10159-53-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 21 1 V2000
+ -0.0363 -0.0045 0.3440 N 0 0 0
+ 0.0807 -1.6507 0.0141 P 0 0 0
+ 1.1030 0.6413 -0.3214 C 0 0 0
+ -1.2483 0.4765 -0.3323 C 0 0 0
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+ 2.2112 0.9000 0.7013 C 0 0 0
+ -2.2585 0.9565 0.7117 C 0 0 0
+ 3.6096 1.6927 -0.1155 Cl 0 0 0
+ -3.7462 1.5469 -0.1185 Cl 0 0 0
+ 1.3053 1.6456 0.0000 H 0 0 0
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+ 8 20 1 0
+ 9 21 1 0
+ 9 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+53716-49-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -0.1760 -0.0799 -0.2148 C 0 0 0
+ -1.6322 0.0973 -0.0664 C 0 0 0
+ 0.3989 1.1880 -0.0424 C 0 0 0
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+ 17 30 1 0
+ 18 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+602-06-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 58 63 1 V2000
+ 0.7054 0.2271 -1.8992 O 0 0 0
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+ 40 58 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+585-86-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 47 1 V2000
+ -0.7355 -0.7367 0.9346 C 0 0 1
+ -0.0915 -0.3532 -0.2821 O 0 0 0
+ -1.5715 0.3271 1.3858 O 0 0 0
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+ 22 46 1 0
+ 23 47 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13436-58-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.2958 0.0248 0.0027 C 0 0 0
+ -1.2379 -1.1053 0.0020 C 0 0 0
+ 1.0886 -0.2508 0.0002 C 0 0 0
+ -1.0232 1.1270 0.0004 N 0 0 0
+ -2.5067 -0.5563 0.0043 C 0 0 0
+ -0.7226 -2.4191 -0.0001 C 0 0 0
+ 1.5153 -1.5382 -0.0026 C 0 0 0
+ 2.0685 0.8585 0.0003 N 0 3 0
+ -2.3784 0.7774 -0.0017 N 0 0 0
+ 0.6204 -2.6107 -0.0016 C 0 0 0
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+ 1.6812 2.0133 0.0024 O 0 5 0
+ -3.4922 1.7292 -0.0046 C 0 0 0
+ -3.4042 -1.0861 0.0000 H 0 0 0
+ -1.3693 -3.2364 0.0000 H 0 0 0
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+ 7 10 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 10 17 1 0
+ 13 18 1 0
+ 13 19 1 0
+ 13 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+394-70-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -0.5576 0.9114 -0.0026 C 0 0 0
+ -0.0280 -0.4023 -0.0016 C 0 0 0
+ 0.2691 1.9622 -0.0014 N 0 0 0
+ -1.9526 1.0858 0.0011 C 0 0 0
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+ -2.7692 -0.0029 0.0055 C 0 0 0
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+ -2.2457 -1.2941 -0.0031 C 0 0 0
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+ 7 9 2 0
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+ 4 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+87-82-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -3.2746 0.0447 -0.0035 Br 0 0 0
+ -1.3837 0.0189 -0.0042 C 0 0 0
+ -0.6757 1.2077 -0.0016 C 0 0 0
+ -0.7081 -1.1890 -0.0014 C 0 0 0
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+ 6 3 1 0
+ 7 4 1 0
+ 8 4 2 0
+ 9 6 1 0
+ 10 6 2 0
+ 11 8 1 0
+ 12 10 1 0
+ 8 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5737-13-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 27 1 V2000
+ 0.0000 -3.1892 0.0018 O 0 0 0
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+ 16 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+125974-01-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ 0.0773 1.1044 0.0040 C 0 0 0
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+ 4 12 1 0
+ 4 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+85-01-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ 0.7328 -0.3823 -0.0015 C 0 0 0
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+ 14 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-04-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ -0.0462 -0.5915 0.0000 C 0 0 0
+ -1.2972 0.2893 0.0000 C 0 0 0
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+ 1 3 1 0
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+ 3 9 1 0
+ 3 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+35203-91-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
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+ 14 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50892-23-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -0.9573 -1.2972 -0.1102 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+611-23-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.4538 0.0175 0.0020 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+26741-53-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 91 94 1 V2000
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+ 41 91 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+78448-09-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ 0.3825 -0.7345 0.0018 C 0 0 0
+ -1.0797 -0.6763 0.0014 C 0 0 0
+ 1.4391 0.2709 0.0009 C 0 0 0
+ 0.7301 -2.0883 -0.0033 C 0 0 0
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+ -0.4333 -2.8309 -0.0067 N 0 0 0
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+ -2.9115 -2.2610 0.0031 C 0 0 0
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+ 5.1178 0.4106 0.0022 O 0 0 0
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+ 18 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 21 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+431-03-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ 0.7430 -0.0183 -0.0148 C 0 0 0
+ -0.7430 0.0173 -0.0135 C 0 0 0
+ 1.5228 1.0944 -0.6667 C 0 0 0
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+ 2 5 1 0
+ 2 6 2 0
+ 3 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+43192-07-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 1.0204 -0.2466 -0.0024 C 0 0 0
+ -0.0150 -1.1729 -0.0016 C 0 0 0
+ 0.7325 1.1121 -0.0016 C 0 0 0
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+ -0.5815 1.5380 -0.0001 C 0 0 0
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+ -1.6095 0.6135 0.0002 C 0 0 0
+ -2.4501 -1.7443 0.0007 C 0 0 0
+ -3.0419 1.0819 0.0014 C 0 0 0
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+ -3.1442 -0.9674 0.0000 H 0 0 0
+ -3.2270 -2.4384 0.0000 H 0 0 0
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+ -2.7181 2.0721 0.0000 H 0 0 0
+ -4.0321 1.4057 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 9 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+95-93-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -1.1972 0.6911 0.0015 C 0 0 0
+ -1.1972 -0.6911 0.0008 C 0 0 0
+ 0.0002 1.3824 0.0014 C 0 0 0
+ -2.5023 1.4446 -0.0039 C 0 0 0
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+ -1.9838 2.3426 0.0000 H 0 0 0
+ -3.4003 1.9631 0.0000 H 0 0 0
+ -3.0208 0.5466 0.0000 H 0 0 0
+ 0.0001 -2.4193 0.0000 H 0 0 0
+ -3.0208 -0.5466 0.0000 H 0 0 0
+ -3.4003 -1.9631 0.0000 H 0 0 0
+ -1.9838 -2.3426 0.0000 H 0 0 0
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+ 1.9837 2.3428 0.0000 H 0 0 0
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+ 6 17 1 0
+ 6 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+146795-41-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -2.5291 -0.3883 0.0658 C 0 0 0
+ -3.5475 0.6313 0.0402 C 0 0 0
+ -1.1002 -0.0455 0.1465 C 0 0 0
+ -2.9535 -1.7001 0.0171 C 0 0 0
+ -4.8277 0.2175 -0.0348 C 0 0 0
+ -0.1728 -1.0231 0.1685 N 0 0 0
+ -0.7562 1.1204 0.1933 O 0 0 0
+ -4.6774 -1.5570 -0.0608 S 0 0 0
+ -6.0593 1.0378 -0.0754 N 0 3 0
+ 1.1869 -0.6989 0.1121 C 0 0 0
+ -7.1488 0.4975 -0.1441 O 0 0 0
+ -5.9833 2.2529 -0.0402 O 0 5 0
+ 2.1381 -1.7049 -0.0009 C 0 0 0
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+ 3.4794 -1.3819 -0.0569 C 0 0 0
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+ 3.8765 -0.0574 -0.0006 C 0 0 0
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+ -3.3043 1.6394 0.0000 H 0 0 0
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+ 4 20 1 0
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+ 13 22 1 0
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+ 15 24 1 0
+ 16 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96918-27-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 35 1 V2000
+ -1.2125 -0.2596 -0.0015 C 0 0 0
+ -2.5638 0.1295 -0.0010 C 0 0 0
+ -0.1994 0.7252 -0.0006 C 0 0 0
+ -0.8741 -1.6332 0.0029 C 0 0 0
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+ -1.6417 -3.6107 0.0000 H 0 0 0
+ -2.1251 3.4827 0.0000 H 0 0 0
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+ -3.9777 -2.9420 0.0000 H 0 0 0
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+ -6.2591 1.1934 0.0000 H 0 0 0
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+ 16 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+109-43-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 55 1 V2000
+ -4.3523 -0.6078 -0.0066 C 0 0 0
+ -5.6150 0.2148 0.0024 C 0 0 0
+ -3.1376 0.3225 0.0035 C 0 0 0
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+ -8.0285 0.3997 0.0044 C 0 0 0
+ -0.6410 0.4176 0.0046 C 0 0 0
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+ 21 53 1 0
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+ 22 55 1 0
+ 22 56 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+330-54-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -1.4474 0.4730 -0.2141 C 0 0 0
+ -2.1232 -0.7005 0.0752 C 0 0 0
+ -0.0782 0.4542 -0.4040 C 0 0 0
+ -2.3211 1.9674 -0.3454 Cl 0 0 0
+ -1.4299 -1.8939 0.1753 C 0 0 0
+ -3.8426 -0.6744 0.3133 Cl 0 0 0
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+ -0.0621 -1.9175 -0.0136 C 0 0 0
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+ 2.7997 0.0417 0.2349 C 0 0 0
+ 4.1193 0.1086 -0.0309 N 0 0 0
+ 2.3261 0.7085 1.1346 O 0 0 0
+ 4.6899 -0.6948 -1.1149 C 0 0 0
+ 4.9831 0.9847 0.7644 C 0 0 0
+ 0.4374 1.3369 0.0000 H 0 0 0
+ -1.9475 -2.7755 0.0000 H 0 0 0
+ 0.4408 -2.8075 0.0000 H 0 0 0
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+ 13 19 1 0
+ 13 20 1 0
+ 13 21 1 0
+ 14 22 1 0
+ 14 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+136-77-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 32 1 V2000
+ -0.9011 -0.1215 -0.6238 C 0 0 0
+ -1.5453 0.9923 -0.1043 C 0 0 0
+ -1.5390 -1.3474 -0.6351 C 0 0 0
+ 0.4928 0.0071 -1.1819 C 0 0 0
+ -2.8300 0.8745 0.4038 C 0 0 0
+ -0.9176 2.1976 -0.0938 O 0 0 0
+ -2.8191 -1.4673 -0.1294 C 0 0 0
+ 1.5121 -0.1813 -0.0565 C 0 0 0
+ -3.4676 -0.3562 0.3914 C 0 0 0
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+ -4.7266 -0.4748 0.8891 O 0 0 0
+ 3.9465 -0.2391 0.5024 C 0 0 0
+ 5.3618 -0.1086 -0.0642 C 0 0 0
+ 6.3810 -0.2970 1.0612 C 0 0 0
+ -0.9996 -2.1491 0.0000 H 0 0 0
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+ -0.4713 3.0546 0.0000 H 0 0 0
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+ -5.6886 -0.5654 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 14 31 1 0
+ 14 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+18028-55-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -0.7146 -2.9998 0.0017 C 0 0 0
+ -1.2739 -1.6005 0.0017 C 0 0 0
+ -0.4145 -0.5048 0.0008 C 0 0 0
+ -2.6379 -1.4011 -0.0031 C 0 0 0
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+ -2.3164 0.9783 0.0010 C 0 0 0
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+ -2.8934 2.3704 0.0016 C 0 0 0
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+ 15 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+38178-41-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -0.1562 0.3340 -0.0061 C 0 0 0
+ 0.0865 -1.0366 -0.0031 C 0 0 0
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+ -3.9075 0.4145 0.0034 N 0 3 0
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+ 4.5242 1.1579 0.0039 C 0 0 0
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+ 14 23 1 0
+ 17 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+79-81-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 98 98 1 V2000
+ -10.3815 1.9323 -0.2289 C 0 0 0
+ -11.4269 1.7801 0.8374 C 0 0 0
+ -10.1384 3.0668 -0.8611 C 0 0 0
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+ 38 98 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+59-87-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -2.4438 0.1868 0.0032 C 0 0 0
+ -1.4996 -0.7580 0.0036 O 0 0 0
+ -1.8554 1.4542 0.0012 C 0 0 0
+ -3.9067 -0.0722 -0.0010 N 0 3 0
+ -0.2782 -0.1747 0.0020 C 0 0 0
+ -0.5029 1.2847 0.0004 C 0 0 0
+ -4.6903 0.8604 -0.0011 O 0 0 0
+ -4.3901 -1.4031 -0.0050 O 0 5 0
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+ 4.3574 0.0069 -0.0011 C 0 0 0
+ 4.3071 1.3538 -0.0031 N 0 0 0
+ 5.4313 -0.5607 -0.0008 O 0 0 0
+ -2.3462 2.3404 0.0000 H 0 0 0
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+ 0.9797 -1.8319 0.0000 H 0 0 0
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+ 3 15 1 0
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+ 9 17 1 0
+ 11 18 1 0
+ 13 19 1 0
+ 13 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+110690-43-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 60 63 1 V2000
+ 4.1181 0.3184 0.5177 N 0 0 0
+ 2.7947 0.5122 0.3516 C 0 0 0
+ 4.9223 0.2496 -0.5587 C 0 0 0
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+ -4.9850 3.9448 0.2527 C 0 0 0
+ -7.2494 3.1262 0.0671 C 0 0 0
+ -5.4656 5.2350 0.3322 C 0 0 0
+ -7.7165 4.4218 0.1476 C 0 0 0
+ -6.8279 5.4737 0.2825 C 0 0 0
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+ 41 60 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+146177-58-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ 0.9223 -0.4995 -0.0016 C 0 0 0
+ -0.5345 -0.3910 -0.0008 C 0 0 0
+ 1.6830 0.6726 -0.0014 C 0 0 0
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+ -1.1210 0.8993 0.0001 C 0 0 0
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+ -3.2012 -0.0666 0.0007 C 0 0 0
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+ -4.7940 -0.9719 0.0000 H 0 0 0
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+ 18 32 1 0
+ 18 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57-06-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 1.2616 -0.1071 -0.6606 C 0 0 0
+ 0.2226 -0.6887 0.1928 N 0 0 0
+ 2.3316 0.5117 0.2015 C 0 0 0
+ -0.9562 -0.2819 0.1078 C 0 0 0
+ 3.5670 0.0834 0.1206 C 0 0 0
+ -2.4214 0.2237 0.0022 S 0 0 0
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+ 2 4 2 0
+ 3 5 2 0
+ 4 6 2 0
+ 1 7 1 0
+ 1 8 1 0
+ 3 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+509-14-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0
+ 0.8458 -1.1937 -0.0762 N 0 3 0
+ -0.8458 0.0762 -1.1937 N 0 3 0
+ -0.8458 -0.0762 1.1937 N 0 3 0
+ 0.8458 1.1937 0.0762 N 0 3 0
+ 2.0587 -1.0822 -0.0691 O 0 0 0
+ 0.3362 -2.2977 -0.1466 O 0 5 0
+ -2.0587 0.0691 -1.0822 O 0 0 0
+ -0.3362 0.1466 -2.2977 O 0 5 0
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+ 2 6 2 0
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+ 3 8 2 0
+ 3 9 1 0
+ 4 10 2 0
+ 4 11 1 0
+ 5 12 2 0
+ 5 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+122-20-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 33 1 V2000
+ -0.0470 0.0498 0.4121 N 0 0 0
+ -1.3634 0.4108 0.9552 C 0 0 0
+ 0.9156 1.0126 0.9637 C 0 0 0
+ 0.2973 -1.2620 0.9766 C 0 0 0
+ -2.4321 0.2070 -0.1205 C 0 0 0
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+ 12 31 1 0
+ 12 32 1 0
+ 12 33 1 0
+ 13 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50264-69-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -1.7687 -1.2666 -0.5684 C 0 0 0
+ -2.7738 -0.6893 0.2320 C 0 0 0
+ -1.0005 -0.2259 -1.0214 N 0 0 0
+ -1.7459 -2.6471 -0.7393 C 0 0 0
+ -2.4963 0.7526 0.1825 C 0 0 0
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+ -0.8659 -3.0554 0.0000 H 0 0 0
+ -4.6138 -1.1055 0.0000 H 0 0 0
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+ 8 24 1 0
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+ 9 26 1 0
+ 11 27 1 0
+ 13 28 1 0
+ 16 29 1 0
+ 17 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+185-75-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.7351 -0.0330 -0.2061 C 0 0 0
+ -2.2249 0.0638 -0.5232 C 0 0 0
+ -1.7218 0.0860 0.8150 O 0 0 0
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+ -2.7614 -0.8071 0.0000 H 0 0 0
+ -1.0159 -1.7199 0.0000 H 0 0 0
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+ -0.7770 1.6186 0.0000 H 0 0 0
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+ 4 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+51230-49-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 23 1 V2000
+ 1.4260 -0.4988 -0.0009 C 0 0 0
+ 0.0099 -0.0844 -0.0001 C 0 0 0
+ 2.1692 0.6896 -0.0009 C 0 0 0
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+ 3.4511 -1.7786 0.0009 C 0 0 0
+ -1.1807 2.0084 0.0012 C 0 0 0
+ -2.3865 -0.0693 -0.0003 C 0 0 0
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+ -2.3742 1.3171 0.0016 C 0 0 0
+ -3.8983 -0.9226 -0.0007 Cl 0 0 0
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+ -1.2071 -1.8133 0.0000 H 0 0 0
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+ 6 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 12 20 1 0
+ 13 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13345-21-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 37 1 V2000
+ -0.0120 -0.1079 -0.0012 C 0 0 0
+ -1.3649 0.2763 -0.0010 C 0 0 0
+ 0.9945 0.8747 0.0004 C 0 0 0
+ 0.3389 -1.5286 0.0031 C 0 0 0
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+ -0.5046 -3.5470 0.0000 H 0 0 0
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+ -5.0420 1.3575 0.0000 H 0 0 0
+ -5.4848 -1.9337 0.0000 H 0 0 0
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+ 16 28 1 0
+ 17 29 1 0
+ 18 30 1 0
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+ 20 32 1 0
+ 21 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+35572-78-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 1.0168 -0.2900 -0.0044 C 0 0 0
+ -0.2428 -0.8607 0.0213 C 0 0 0
+ 1.1535 1.0836 -0.0393 C 0 0 0
+ 2.2196 -1.1525 0.0115 N 0 3 0
+ -1.3690 -0.0586 0.0123 C 0 0 0
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+ -1.2394 1.3161 -0.0220 C 0 0 0
+ -2.7150 -0.6738 0.0399 N 0 3 0
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+ -3.7075 0.0322 0.0320 O 0 0 0
+ -2.8300 -1.8859 0.0706 O 0 5 0
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+ 10 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+495-48-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 1.7561 0.0919 0.0745 C 0 0 0
+ 0.4318 0.3135 0.2125 N 0 3 0
+ 2.6722 1.1341 0.2845 C 0 0 0
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+ -0.4066 -0.6475 0.0185 N 0 0 0
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+ -1.7738 -0.3793 -0.0373 C 0 0 0
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+ -2.6796 -1.2495 0.5583 C 0 0 0
+ -3.5894 1.0185 -0.7469 C 0 0 0
+ -4.0328 -0.9804 0.5009 C 0 0 0
+ -4.4873 0.1531 -0.1480 C 0 0 0
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+ 7 18 1 0
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+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98-88-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 0.3037 0.2064 0.0038 C 0 0 0
+ 0.7168 -1.1293 0.0040 C 0 0 0
+ 1.2595 1.2262 0.0002 C 0 0 0
+ -1.1318 0.5372 0.0010 C 0 0 0
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+ -1.4869 1.6972 0.0008 O 0 0 0
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+ 4 8 1 0
+ 5 9 1 0
+ 6 9 2 0
+ 2 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 9 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+437-50-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ -0.7564 0.5526 0.1834 C 0 0 0
+ -0.7936 -0.8466 0.2994 C 0 0 0
+ 0.5568 1.2200 0.2772 C 0 0 0
+ -1.9239 1.2945 -0.0319 C 0 0 0
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+ -2.0221 -1.4852 0.1302 C 0 0 0
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+ 0.6826 2.4172 0.4609 O 0 0 0
+ -3.1303 0.6362 -0.1860 C 0 0 0
+ -1.8722 2.6491 -0.0885 O 0 0 0
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+ -3.1701 -0.7519 -0.1122 C 0 0 0
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+ -4.3523 -1.3968 -0.2809 O 0 0 0
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+ -5.3418 -0.3919 -0.5114 C 0 0 0
+ 5.2795 0.3714 -0.5930 O 0 0 0
+ -2.0680 -2.5149 0.0000 H 0 0 0
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+ -1.8329 3.6791 0.0000 H 0 0 0
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+ -4.6074 0.3313 0.0000 H 0 0 0
+ -6.0650 0.3426 0.0000 H 0 0 0
+ -6.0763 -1.1151 0.0000 H 0 0 0
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+ 17 25 1 0
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+ 18 28 1 0
+ 19 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+117-80-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -1.5051 0.7031 -0.0023 C 0 0 0
+ -1.5051 -0.7031 -0.0019 C 0 0 0
+ -0.2160 1.4285 -0.0016 C 0 0 0
+ -2.7112 1.3933 0.0024 C 0 0 0
+ -0.2160 -1.4285 -0.0008 C 0 0 0
+ -2.7112 -1.3933 -0.0021 C 0 0 0
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+ -0.2001 2.6433 -0.0023 O 0 0 0
+ -3.9064 0.6908 0.0075 C 0 0 0
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+ -0.2001 -2.6433 -0.0001 O 0 0 0
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+ -2.7172 2.4355 0.0000 H 0 0 0
+ -2.7172 -2.4355 0.0000 H 0 0 0
+ -4.8110 1.2084 0.0000 H 0 0 0
+ -4.8110 -1.2084 0.0000 H 0 0 0
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+ 7 13 1 0
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+ 7 10 2 0
+ 9 12 1 0
+ 4 15 1 0
+ 6 16 1 0
+ 9 17 1 0
+ 12 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91254-96-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ -0.1880 -0.2889 0.0017 C 0 0 0
+ -1.4315 0.4993 -0.0190 C 0 0 0
+ 1.0992 0.4293 -0.0032 C 0 0 0
+ -0.2354 -1.5996 0.0293 C 0 0 0
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+ -2.6556 -1.5742 0.0098 C 0 0 0
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+ -2.4318 2.6889 -0.0621 C 0 0 0
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+ -1.5992 -3.6406 0.0684 O 0 0 0
+ -3.7454 2.0202 -0.0581 C 0 0 0
+ 4.2359 0.1332 -0.8508 O 0 0 0
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+ -3.5600 -2.0487 0.0000 H 0 0 0
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+ -2.3768 3.7087 0.0000 H 0 0 0
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+ -1.6425 -4.6610 0.0000 H 0 0 0
+ -4.5989 2.5810 0.0000 H 0 0 0
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+ 17 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+523-66-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.3040 -0.5559 -0.1353 C 0 0 0
+ -1.0118 -1.0562 -0.2145 C 0 0 0
+ 0.5028 0.8388 0.0289 C 0 0 0
+ 1.4128 -1.4154 -0.2106 C 0 0 0
+ -2.0581 -0.1417 -0.1260 C 0 0 0
+ -1.2500 -2.3810 -0.3718 O 0 0 0
+ -0.5415 1.6691 0.1082 N 0 0 0
+ 1.8162 1.3342 0.1075 C 0 0 0
+ 2.6698 -0.9025 -0.1305 C 0 0 0
+ -1.7861 1.2333 0.0371 C 0 0 0
+ -3.5221 -0.2540 -0.1629 C 0 0 0
+ -1.4747 -2.9180 0.9333 C 0 0 0
+ 2.8726 0.4728 0.0253 C 0 0 0
+ -2.9776 1.8652 0.0906 O 0 0 0
+ -3.9939 0.9910 -0.0268 C 0 0 0
+ 4.1390 0.9580 0.1020 O 0 0 0
+ 5.0182 -0.1626 -0.0130 C 0 0 0
+ 1.2742 -2.4283 0.0000 H 0 0 0
+ 1.9808 2.3432 0.0000 H 0 0 0
+ 3.4743 -1.5332 0.0000 H 0 0 0
+ -4.0703 -1.1169 0.0000 H 0 0 0
+ -2.4178 -2.5234 0.0000 H 0 0 0
+ -1.8693 -3.8611 0.0000 H 0 0 0
+ -0.5316 -3.3126 0.0000 H 0 0 0
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+ 1 2 2 0
+ 1 3 1 0
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+ 3 7 2 0
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+ 4 9 2 0
+ 5 10 2 0
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+ 8 13 2 0
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+ 9 13 1 0
+ 14 15 1 0
+ 4 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 12 24 1 0
+ 15 25 1 0
+ 17 26 1 0
+ 17 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+118-79-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -1.2529 -0.0001 0.0005 C 0 0 0
+ -0.5581 -1.2011 0.0000 C 0 0 0
+ -0.5578 1.2012 0.0005 C 0 0 0
+ -2.6124 -0.0001 -0.0048 O 0 0 0
+ 0.8245 -1.1986 -0.0004 C 0 0 0
+ -1.5014 -2.8400 0.0006 Br 0 0 0
+ 0.8243 1.1987 0.0002 C 0 0 0
+ -1.5010 2.8402 0.0005 Br 0 0 0
+ 1.5150 -0.0002 -0.0003 C 0 0 0
+ 3.4060 -0.0002 -0.0002 Br 0 0 0
+ -3.6516 -0.0001 0.0000 H 0 0 0
+ 1.3453 -2.0979 0.0000 H 0 0 0
+ 1.3451 2.0979 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 3 8 1 0
+ 5 9 2 0
+ 9 10 1 0
+ 7 9 1 0
+ 4 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+504-78-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ 1.3457 -0.8129 -0.0670 C 0 0 0
+ -0.0719 -1.4253 -0.1160 C 0 0 0
+ 1.3618 0.6202 0.2351 N 0 0 0
+ -1.1336 0.0698 0.0799 S 0 0 0
+ 0.1637 1.3285 -0.3047 C 0 0 0
+ 1.6525 -1.9297 0.0000 H 0 0 0
+ 2.4943 -0.6646 0.0000 H 0 0 0
+ -1.0607 -2.0283 0.0000 H 0 0 0
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+ 0.8392 2.2692 0.0000 H 0 0 0
+ -0.7134 2.0849 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 2 4 1 0
+ 3 5 1 0
+ 4 5 1 0
+ 1 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+24903-48-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -1.4208 -0.1678 -0.0022 C 0 0 0
+ -2.8839 -0.2996 -0.0016 C 0 0 0
+ -0.8457 1.1283 -0.0004 C 0 0 0
+ -0.6087 -1.2941 0.0012 C 0 0 0
+ -3.6818 0.8642 0.0010 C 0 0 0
+ -3.4936 -1.5558 -0.0031 C 0 0 0
+ 0.5424 1.2719 -0.0005 C 0 0 0
+ -1.7093 2.3058 0.0022 C 0 0 0
+ 0.7799 -1.1508 0.0011 C 0 0 0
+ -3.0519 2.1804 0.0024 C 0 0 0
+ -5.0777 0.7375 0.0017 C 0 0 0
+ -4.8568 -1.6475 -0.0019 C 0 0 0
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+ 5.0078 -0.7448 -0.0024 C 0 0 0
+ 4.7614 1.5905 0.0008 N 0 0 0
+ 5.5330 0.5158 -0.0004 C 0 0 0
+ -1.0372 -2.2495 0.0000 H 0 0 0
+ -2.9084 -2.4241 0.0000 H 0 0 0
+ 0.9706 2.2275 0.0000 H 0 0 0
+ -1.2800 3.2609 0.0000 H 0 0 0
+ -3.6507 3.0394 0.0000 H 0 0 0
+ -5.6829 1.5920 0.0000 H 0 0 0
+ -5.3123 -2.5904 0.0000 H 0 0 0
+ 1.2094 -3.2841 0.0000 H 0 0 0
+ -6.6884 -0.5950 0.0000 H 0 0 0
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+ 11 28 1 0
+ 12 29 1 0
+ 14 30 1 0
+ 15 31 1 0
+ 17 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+452-06-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 16 1 V2000
+ 0.7532 0.7399 0.0026 C 0 0 0
+ 0.4978 -0.6455 -0.0006 C 0 0 0
+ 2.1275 0.8732 0.0026 N 0 0 0
+ -0.3202 1.6171 0.0000 C 0 0 0
+ -0.7695 -1.0630 -0.0006 N 0 0 0
+ 1.6945 -1.2621 -0.0023 N 0 0 0
+ 2.6496 -0.3743 -0.0004 C 0 0 0
+ -1.5477 1.1220 -0.0054 N 0 0 0
+ -1.7601 -0.1883 0.0024 C 0 0 0
+ -3.0652 -0.6549 0.0022 N 0 0 0
+ 2.6456 1.7398 0.0000 H 0 0 0
+ -0.1684 2.6153 0.0000 H 0 0 0
+ 3.6365 -0.5875 0.0000 H 0 0 0
+ -3.8349 -0.0015 0.0000 H 0 0 0
+ -3.2462 -1.6482 0.0000 H 0 0 0
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+ 9 10 1 0
+ 6 7 2 0
+ 8 9 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 7 13 1 0
+ 10 14 1 0
+ 10 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+122-39-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 1.1892 0.6063 0.0675 C 0 0 0
+ -0.0438 1.2569 0.1577 N 0 0 0
+ 1.7714 0.3864 -1.1748 C 0 0 0
+ 1.8388 0.1828 1.2201 C 0 0 0
+ -1.2292 0.5220 0.0752 C 0 0 0
+ 2.9901 -0.2570 -1.2602 C 0 0 0
+ 3.0576 -0.4601 1.1273 C 0 0 0
+ -2.4515 1.1780 0.0037 C 0 0 0
+ -1.1877 -0.8668 0.0587 C 0 0 0
+ 3.6314 -0.6824 -0.1110 C 0 0 0
+ -3.6213 0.4483 -0.0782 C 0 0 0
+ -2.3610 -1.5900 -0.0233 C 0 0 0
+ -3.5767 -0.9336 -0.0890 C 0 0 0
+ -0.0797 2.2902 0.0000 H 0 0 0
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+ -0.2776 -1.3573 0.0000 H 0 0 0
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+ -4.5333 0.9352 0.0000 H 0 0 0
+ -2.3314 -2.6235 0.0000 H 0 0 0
+ -4.4559 -1.4775 0.0000 H 0 0 0
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+ 8 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+637-07-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ 0.7412 0.7096 0.3252 C 0 0 0
+ -0.5461 1.0915 0.5362 O 0 0 0
+ 1.3836 1.0551 -0.8545 C 0 0 0
+ 1.4162 -0.0214 1.2922 C 0 0 0
+ -1.3593 -0.0649 0.3281 C 0 0 0
+ 2.6922 0.6660 -1.0671 C 0 0 0
+ 2.7243 -0.4086 1.0760 C 0 0 0
+ -2.7760 0.3621 0.0420 C 0 0 0
+ -0.8173 -0.8625 -0.8597 C 0 0 0
+ -1.3338 -0.9389 1.5836 C 0 0 0
+ 3.3617 -0.0678 -0.1042 C 0 0 0
+ -3.7222 -0.5620 -0.1870 O 0 0 0
+ -3.0600 1.5363 0.0186 O 0 0 0
+ 5.0056 -0.5562 -0.3739 Cl 0 0 0
+ -5.0871 -0.1505 -0.4627 C 0 0 0
+ -5.9579 -1.3887 -0.6855 C 0 0 0
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+ -0.2555 -1.6892 0.0000 H 0 0 0
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+ -2.3329 -0.9680 0.0000 H 0 0 0
+ -1.3047 -1.9380 0.0000 H 0 0 0
+ -0.3347 -0.9098 0.0000 H 0 0 0
+ -4.6983 0.7703 0.0000 H 0 0 0
+ -5.9612 0.3341 0.0000 H 0 0 0
+ -6.7755 -0.8137 0.0000 H 0 0 0
+ -6.5329 -2.2063 0.0000 H 0 0 0
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+ 16 29 1 0
+ 16 30 1 0
+ 16 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+110-63-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.6515 -0.4010 0.0000 C 0 0 0
+ -0.6515 0.4010 0.0000 C 0 0 0
+ 1.8419 0.5601 0.0000 C 0 0 0
+ -1.8419 -0.5601 0.0000 C 0 0 0
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+ -3.0588 0.1890 0.0000 O 0 0 0
+ -0.0566 -1.3039 0.0000 H 0 0 0
+ 1.4686 -1.2066 0.0000 H 0 0 0
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+ -1.4686 1.2066 0.0000 H 0 0 0
+ 2.5500 1.4630 0.0000 H 0 0 0
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+ -2.5500 -1.4630 0.0000 H 0 0 0
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+ 2 9 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 3 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+ 6 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+612-58-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.2437 0.6557 -0.0028 C 0 0 0
+ -0.4495 -0.7464 -0.0009 C 0 0 0
+ 1.0731 1.1521 -0.0024 C 0 0 0
+ -1.3509 1.5196 0.0007 C 0 0 0
+ 0.6010 -1.5727 0.0017 N 0 0 0
+ -1.7645 -1.2441 -0.0014 C 0 0 0
+ 2.1011 0.2523 -0.0001 C 0 0 0
+ -2.6093 1.0003 0.0059 C 0 0 0
+ 1.8291 -1.1138 0.0026 C 0 0 0
+ -2.8141 -0.3782 -0.0036 C 0 0 0
+ 3.5279 0.7373 0.0001 C 0 0 0
+ 1.2594 2.1803 0.0000 H 0 0 0
+ -1.2096 2.5550 0.0000 H 0 0 0
+ -1.9351 -2.2750 0.0000 H 0 0 0
+ -3.4326 1.6438 0.0000 H 0 0 0
+ 2.6250 -1.7909 0.0000 H 0 0 0
+ -3.7896 -0.7529 0.0000 H 0 0 0
+ 3.8642 -0.2521 0.0000 H 0 0 0
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+ 4 13 1 0
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+ 8 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+577-19-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 1.0825 0.3736 0.0027 C 0 0 0
+ 0.2143 -0.7030 0.0001 C 0 0 0
+ 2.4483 0.1599 0.0026 C 0 0 0
+ 0.5494 1.7543 -0.0006 N 0 3 0
+ 0.7132 -1.9934 -0.0026 C 0 0 0
+ -1.6540 -0.4113 0.0009 Br 0 0 0
+ 2.9463 -1.1295 0.0000 C 0 0 0
+ 1.3141 2.7024 0.0017 O 0 0 0
+ -0.6539 1.9425 -0.0056 O 0 5 0
+ 2.0787 -2.2060 -0.0026 C 0 0 0
+ 3.0992 0.9670 0.0000 H 0 0 0
+ 0.0627 -2.8008 0.0000 H 0 0 0
+ 3.9708 -1.2895 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 4 8 2 0
+ 4 9 1 0
+ 5 10 2 0
+ 7 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 7 13 1 0
+ 10 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2528-36-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 42 1 V2000
+ -0.0330 0.8028 -0.0896 P 0 0 0
+ -0.0194 -0.2894 -1.2724 O 0 0 0
+ 1.2683 1.7429 -0.2121 O 0 0 0
+ -1.3606 1.7060 -0.2085 O 0 0 0
+ -0.0215 0.1126 1.2195 O 0 0 0
+ 0.0391 -1.5105 -0.6788 C 0 0 0
+ 2.3980 0.9279 0.1069 C 0 0 0
+ -2.4683 0.8529 0.0869 C 0 0 0
+ -1.1252 -2.1304 -0.2484 C 0 0 0
+ 1.2623 -2.1417 -0.5072 C 0 0 0
+ 3.6748 1.7652 0.0088 C 0 0 0
+ -3.7684 1.6537 -0.0089 C 0 0 0
+ -1.0631 -3.3715 0.3547 C 0 0 0
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+ 4.8843 0.8927 0.3504 C 0 0 0
+ -4.9544 0.7403 0.3073 C 0 0 0
+ 0.1581 -3.9962 0.5297 C 0 0 0
+ 6.1611 1.7300 0.2524 C 0 0 0
+ -6.2546 1.5411 0.2115 C 0 0 0
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+ -3.1194 0.0359 0.0000 H 0 0 0
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+ -7.1442 2.0890 0.0000 H 0 0 0
+ -6.8025 0.6515 0.0000 H 0 0 0
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+ 17 36 1 0
+ 18 37 1 0
+ 18 38 1 0
+ 18 39 1 0
+ 19 40 1 0
+ 19 41 1 0
+ 19 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97461-39-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 30 1 V2000
+ 4.5639 0.2100 -0.3157 C 0 0 0
+ 3.5961 0.5754 0.6701 O 0 0 0
+ 3.8534 -0.1222 -1.6294 C 0 0 0
+ 5.5296 1.3756 -0.5389 C 0 0 0
+ 5.3450 -1.0144 0.1655 C 0 0 0
+ 2.5315 -0.2352 0.4910 C 0 0 0
+ 1.2305 0.3117 0.4246 C 0 0 0
+ 2.6925 -1.4371 0.3866 O 0 0 0
+ 0.1599 -0.5034 0.2444 C 0 0 0
+ -1.1433 0.0444 0.1779 C 0 0 0
+ -2.2888 -0.6474 0.0030 O 0 0 0
+ -1.4703 1.3807 0.2863 C 0 0 0
+ -3.3253 0.2019 -0.0088 C 0 0 0
+ -2.8653 1.4615 0.1623 C 0 0 0
+ -4.7459 -0.1784 -0.1787 N 0 3 0
+ -5.6107 0.6793 -0.1738 O 0 0 0
+ -5.0499 -1.3489 -0.3235 O 0 5 0
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+ -0.8268 2.1536 0.0000 H 0 0 0
+ -3.4176 2.3020 0.0000 H 0 0 0
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+ 5 25 1 0
+ 5 26 1 0
+ 7 27 1 0
+ 9 28 1 0
+ 12 29 1 0
+ 14 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4368-56-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 51 1 V2000
+ -0.7043 0.2002 -0.4701 C 0 0 0
+ -1.0067 -1.1387 -0.1368 C 0 0 0
+ 0.6296 0.5904 -0.6148 C 0 0 0
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+ -3.1585 0.8191 -0.1989 C 0 0 0
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+ -0.2513 -3.3727 0.3709 N 0 0 0
+ 1.8750 2.6623 -0.1091 C 0 0 0
+ -4.1440 1.7955 -0.0942 C 0 0 0
+ -4.7435 -0.8488 0.5488 C 0 0 0
+ 2.6671 -2.7980 0.1214 S 0 0 0
+ 2.7433 3.5522 -1.0007 C 0 0 0
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+ -5.4126 1.4488 0.3352 C 0 0 0
+ -5.7131 0.1337 0.6424 C 0 0 0
+ 3.9776 -2.0486 -0.0727 O 0 0 0
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+ 26 43 1 0
+ 26 44 1 0
+ 27 45 1 0
+ 27 46 1 0
+ 28 47 1 0
+ 28 48 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+79-15-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 1.6952 0.0267 -0.0012 C 0 0 0
+ 0.5400 0.9946 0.0017 C 0 0 0
+ 2.9613 0.4886 -0.0005 N 0 0 0
+ 1.4854 -1.1678 0.0009 O 0 0 0
+ -1.1527 -0.0053 -0.0002 Br 0 0 0
+ 1.3159 1.7322 0.0000 H 0 0 0
+ -0.1052 1.8489 0.0000 H 0 0 0
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+ 3.1464 1.5430 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+446-86-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -1.2646 0.2333 -0.0212 C 0 0 0
+ -2.5046 -0.3908 0.2436 C 0 0 0
+ 0.2062 -0.2962 0.7918 S 0 0 0
+ -1.2363 1.2304 -0.9072 N 0 0 0
+ -3.6474 0.0843 -0.4446 C 0 0 0
+ -2.9090 -1.3910 1.0375 N 0 0 0
+ 1.6963 0.4759 0.4540 C 0 0 0
+ -2.3289 1.6276 -1.5219 C 0 0 0
+ -4.6969 -0.6868 -0.0044 N 0 0 0
+ -3.5124 1.0824 -1.2995 N 0 0 0
+ -4.1961 -1.5717 0.8981 C 0 0 0
+ 2.9263 -0.1377 -0.0930 C 0 0 0
+ 2.0115 1.8084 0.6266 N 0 0 0
+ 3.8117 0.8310 -0.1844 N 0 0 0
+ 3.1223 -1.5607 -0.4635 N 0 3 0
+ 3.2883 1.9738 0.2336 C 0 0 0
+ 1.1206 2.8509 1.1422 C 0 0 0
+ 4.1946 -1.9328 -0.9056 O 0 0 0
+ 2.0629 -2.4865 -0.3033 O 0 5 0
+ -2.3694 2.6035 0.0000 H 0 0 0
+ -5.6520 -0.4822 0.0000 H 0 0 0
+ -4.6281 -2.4477 0.0000 H 0 0 0
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+ 14 16 2 0
+ 8 20 1 0
+ 9 21 1 0
+ 11 22 1 0
+ 16 23 1 0
+ 17 24 1 0
+ 17 25 1 0
+ 17 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+30269-02-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ 0.0327 -0.7603 0.0121 C 0 0 0
+ -1.3684 -0.3079 -0.0057 C 0 0 0
+ 1.0996 0.2567 0.0024 C 0 0 0
+ 0.3144 -2.0413 0.0415 C 0 0 0
+ -1.6386 1.1409 -0.0324 C 0 0 0
+ -2.3465 -1.1822 0.0027 C 0 0 0
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+ -0.7802 -3.0265 0.0568 C 0 0 0
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+ -0.5111 2.0849 -0.0412 C 0 0 0
+ -2.8844 1.5621 -0.0484 C 0 0 0
+ -2.0354 -2.6214 0.0303 C 0 0 0
+ -3.7404 -0.7072 -0.0153 C 0 0 0
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+ 3.3504 0.7906 0.0092 N 0 3 0
+ -3.9891 0.5863 -0.0395 C 0 0 0
+ -3.1517 2.8902 -0.0726 N 0 0 0
+ 4.2086 0.7519 -0.8543 O 0 0 0
+ 3.3857 1.6570 0.8645 O 0 5 0
+ 1.4784 2.3771 0.0000 H 0 0 0
+ -0.5680 -4.0203 0.0000 H 0 0 0
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+ -0.7054 3.0824 0.0000 H 0 0 0
+ -2.7888 -3.3034 0.0000 H 0 0 0
+ -4.5070 -1.3743 0.0000 H 0 0 0
+ 3.6535 -1.8643 0.0000 H 0 0 0
+ -4.9509 0.9143 0.0000 H 0 0 0
+ -2.3892 3.5620 0.0000 H 0 0 0
+ -4.1147 3.2147 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 2 5 1 0
+ 2 6 2 0
+ 3 7 2 0
+ 3 8 1 0
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+ 10 23 1 0
+ 11 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 17 28 1 0
+ 18 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+134-32-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.4009 0.9238 -0.0026 C 0 0 0
+ -0.0142 -0.4391 -0.0010 C 0 0 0
+ 0.5868 1.9232 -0.0018 C 0 0 0
+ -1.7680 1.2514 0.0010 C 0 0 0
+ 1.3584 -0.7680 0.0007 C 0 0 0
+ -1.0022 -1.4360 -0.0018 C 0 0 0
+ 1.9040 1.5775 0.0004 C 0 0 0
+ -2.6985 0.2582 0.0060 C 0 0 0
+ 2.2964 0.2426 0.0010 C 0 0 0
+ 1.7617 -2.1015 0.0018 N 0 0 0
+ -2.3170 -1.0820 -0.0039 C 0 0 0
+ 0.3108 2.9311 0.0000 H 0 0 0
+ -2.0682 2.2523 0.0000 H 0 0 0
+ -0.7301 -2.4449 0.0000 H 0 0 0
+ 2.6320 2.3271 0.0000 H 0 0 0
+ -3.7141 0.5043 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
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+ 5 9 1 0
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+ 4 13 1 0
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+ 7 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+ 10 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+21232-47-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 1.8775 1.0081 0.1048 C 0 0 0
+ 0.4959 1.1999 0.1891 N 0 0 0
+ 2.4031 -0.2771 0.1143 C 0 0 0
+ 2.7272 2.1028 0.0055 C 0 0 0
+ -0.3686 0.0988 0.1363 N 0 3 0
+ 3.7703 -0.4637 0.0308 C 0 0 0
+ 4.0923 1.9110 -0.0777 C 0 0 0
+ -1.6729 0.2864 0.0859 C 0 0 0
+ 0.0844 -1.0318 0.1370 O 0 5 0
+ 4.6147 0.6298 -0.0623 C 0 0 0
+ 4.4290 -2.0699 0.0432 Cl 0 0 0
+ -2.6006 -0.8609 0.0298 C 0 0 0
+ -2.2428 1.6509 0.0903 C 0 0 0
+ 6.3313 0.3927 -0.1670 Cl 0 0 0
+ -3.9343 -0.6261 -0.0206 C 0 0 0
+ -3.5883 1.8020 0.0378 C 0 0 0
+ -4.4361 0.6871 -0.0205 C 0 0 0
+ -5.0378 -1.9647 -0.0869 Cl 0 0 0
+ -6.1531 0.9347 -0.0874 Cl 0 0 0
+ 1.7639 -1.1022 0.0000 H 0 0 0
+ 2.3346 3.0699 0.0000 H 0 0 0
+ 4.7336 2.7345 0.0000 H 0 0 0
+ -2.2346 -1.8384 0.0000 H 0 0 0
+ -1.6165 2.4859 0.0000 H 0 0 0
+ -3.9990 2.7616 0.0000 H 0 0 0
+ 1 2 1 0
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+ 2 5 2 0
+ 3 6 1 0
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+ 16 17 2 0
+ 3 20 1 0
+ 4 21 1 0
+ 7 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 16 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+354-33-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.6060 0.0000 0.0157 C 0 0 0
+ -0.8420 0.0000 0.5098 C 0 0 0
+ 1.2603 1.1423 0.4892 F 0 0 0
+ 1.2603 -1.1423 0.4893 F 0 0 0
+ 0.6213 0.0000 -1.3832 F 0 0 0
+ -1.4964 1.1423 0.0362 F 0 0 0
+ -1.4964 -1.1423 0.0362 F 0 0 0
+ -1.8293 0.0000 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+49852-85-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -1.2878 0.2480 0.1609 C 0 0 0
+ -2.5678 -0.3203 0.0340 C 0 0 0
+ -1.1043 1.6198 -0.0877 C 0 0 0
+ -0.1566 -0.5920 0.5570 C 0 0 0
+ -3.6571 0.4981 -0.3433 C 0 0 0
+ -2.7600 -1.6979 0.2825 C 0 0 0
+ 0.2390 2.1785 0.0533 C 0 0 0
+ -2.2041 2.4145 -0.4617 C 0 0 0
+ 1.1040 -0.0323 0.6816 C 0 0 0
+ -0.3901 -2.0139 0.8126 C 0 0 0
+ -3.4419 1.8732 -0.5860 C 0 0 0
+ -4.9272 -0.0788 -0.4665 C 0 0 0
+ -1.6283 -2.5350 0.6727 C 0 0 0
+ -4.0421 -2.2342 0.1486 C 0 0 0
+ 1.3125 1.3342 0.4330 C 0 0 0
+ 0.4788 3.5377 -0.1830 C 0 0 0
+ 2.2664 -0.9001 1.0901 C 0 0 0
+ -5.1011 -1.4245 -0.2215 C 0 0 0
+ 2.6019 1.8877 0.5637 C 0 0 0
+ 1.7395 4.0380 -0.0467 C 0 0 0
+ 3.1158 -1.6555 -0.5140 Br 0 0 0
+ 2.7977 3.2128 0.3261 C 0 0 0
+ -2.0937 3.4445 0.0000 H 0 0 0
+ 0.4234 -2.6553 0.0000 H 0 0 0
+ -4.2623 2.5058 0.0000 H 0 0 0
+ -5.7603 0.5369 0.0000 H 0 0 0
+ -1.7515 -3.5636 0.0000 H 0 0 0
+ -4.1746 -3.2616 0.0000 H 0 0 0
+ -0.3242 4.1922 0.0000 H 0 0 0
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+ -6.0574 -1.8229 0.0000 H 0 0 0
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+ 3.7594 3.5979 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
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+ 17 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 22 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+67450-45-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 55 55 1 V2000
+ -3.5291 -0.7434 -0.6533 N 0 0 0
+ -2.5323 -1.1508 0.3400 C 0 0 1
+ -4.6849 -0.0660 -0.2478 C 0 0 0
+ -3.3305 -1.0159 -1.9582 C 0 0 0
+ -2.5857 -2.6878 0.5245 C 0 0 1
+ -1.1109 -0.9244 -0.2320 C 0 0 0
+ -4.7782 1.3099 -0.4118 C 0 0 0
+ -5.7422 -0.7693 0.3137 C 0 0 0
+ -4.0078 -2.2038 -2.5915 C 0 0 0
+ -2.6066 -0.3050 -2.6229 O 0 0 0
+ -1.1690 -3.0601 1.0085 C 0 0 0
+ -3.5635 -3.0220 1.5686 N 0 0 0
+ -0.2313 -1.9389 0.5275 C 0 0 0
+ -5.9205 1.9762 -0.0105 C 0 0 0
+ -6.8820 -0.0990 0.7133 C 0 0 0
+ -3.6173 -2.2861 -4.0685 C 0 0 0
+ -3.4927 -4.4763 1.7633 C 0 0 0
+ -3.0809 -2.4056 2.8117 C 0 0 0
+ -6.9713 1.2723 0.5546 C 0 0 0
+ -6.0384 3.6961 -0.2142 Cl 0 0 0
+ -8.4050 2.1116 1.0584 Cl 0 0 0
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+ 11.2619 1.6437 0.1398 C 0 0 0
+ 14.5345 -0.5917 -0.3521 O 0 0 0
+ 12.9857 -0.1877 1.1860 O 0 0 0
+ 10.1983 2.4417 0.3583 O 0 0 0
+ 12.2804 1.7998 0.7826 O 0 0 0
+ -2.4185 -0.1655 0.0000 H 0 0 0
+ -2.5498 -3.6790 0.0000 H 0 0 0
+ -0.2546 -0.4240 0.0000 H 0 0 0
+ -1.4448 0.0095 0.0000 H 0 0 0
+ -3.9354 1.8327 0.0000 H 0 0 0
+ -5.7147 -1.7607 0.0000 H 0 0 0
+ -4.9155 -1.8042 0.0000 H 0 0 0
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+ 15.5097 -0.7727 0.0000 H 0 0 0
+ 9.4050 3.0369 0.0000 H 0 0 0
+ 2 1 1 0
+ 1 3 1 0
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+ 17 48 1 0
+ 18 49 1 0
+ 18 50 1 0
+ 18 51 1 0
+ 22 52 1 0
+ 23 53 1 0
+ 26 54 1 0
+ 28 55 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+82617-23-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -1.0676 0.3371 -0.3850 C 0 0 0
+ -2.3523 -0.4899 -0.4658 C 0 0 0
+ -1.9954 0.2573 0.6989 O 0 0 0
+ 0.0582 -0.5419 -0.1241 O 0 0 0
+ 1.2990 -0.0315 -0.0119 C 0 0 0
+ 2.3440 -0.8474 0.2304 N 0 0 0
+ 1.4767 1.1649 -0.1290 O 0 0 0
+ -0.7846 1.2903 0.0000 H 0 0 0
+ -3.3410 -0.3843 0.0000 H 0 0 0
+ -2.1229 -1.4574 0.0000 H 0 0 0
+ 2.2059 -1.8321 0.0000 H 0 0 0
+ 3.2658 -0.4746 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 4 5 1 0
+ 5 6 1 0
+ 5 7 2 0
+ 2 3 1 0
+ 1 8 1 0
+ 2 9 1 0
+ 2 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+149996-82-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ -0.3202 0.0097 0.2604 N 0 0 0
+ -1.7449 0.0231 0.6013 C 0 0 0
+ 0.3491 1.1706 0.1160 C 0 0 0
+ 0.2950 -1.1132 0.1038 N 0 0 0
+ -2.5763 0.0465 -0.6829 C 0 0 0
+ 1.5241 1.1596 -0.1651 O 0 0 0
+ 1.4796 -1.1243 -0.1796 O 0 0 0
+ -2.2245 -0.7671 0.0000 H 0 0 0
+ -1.2953 -0.7846 0.0000 H 0 0 0
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+ 3 6 2 0
+ 4 7 2 0
+ 2 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+115044-41-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.2058 -0.1705 -0.0830 C 0 0 0
+ -1.2019 -0.1165 -0.0210 C 0 0 0
+ 0.9362 1.0054 -0.0641 C 0 0 0
+ 1.1046 -1.2293 -0.1718 N 0 0 0
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+ -1.0698 2.3183 0.0765 C 0 0 0
+ -3.1799 1.2017 0.1191 N 0 0 0
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+ 13 21 1 0
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+ 15 24 1 0
+ 16 25 1 0
+ 16 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4130-42-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 43 1 V2000
+ -2.5061 -0.8460 0.0179 C 0 0 0
+ -3.6683 0.1425 -0.0967 C 0 0 0
+ -2.5872 -1.5750 1.3606 C 0 0 0
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+ 17 43 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97-23-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 1.1195 0.5107 -0.8746 C 0 0 0
+ 0.0000 0.0000 -1.7446 C 0 0 0
+ 1.1365 1.8385 -0.4739 C 0 0 0
+ 2.1264 -0.3448 -0.4707 C 0 0 0
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+ 7 22 1 0
+ 10 23 1 0
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+ 13 25 1 0
+ 14 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+869-01-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ -0.5732 -0.2842 -0.2761 N 0 0 0
+ 0.7418 -0.2001 -0.9163 C 0 0 0
+ -1.2678 0.8404 -0.0131 C 0 0 0
+ -1.0686 -1.4350 0.0310 N 0 0 0
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+ 9 17 1 0
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+ 10 20 1 0
+ 10 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+23702-49-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 28 1 V2000
+ 0.8384 -0.1265 0.0365 C 0 0 0
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+ 13 22 1 0
+ 14 23 1 0
+ 15 24 1 0
+ 17 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+39965-42-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ 4.8927 0.1577 -0.0368 C 0 0 0
+ 3.5357 0.6971 0.0807 N 0 0 0
+ 5.0141 -0.6385 -1.3377 C 0 0 0
+ 5.9000 1.3093 -0.0478 C 0 0 0
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+ 0.0955 -0.4455 0.0319 C 0 0 0
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+ -2.3625 -0.6338 0.0022 O 0 0 0
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+ 12 30 1 0
+ 14 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+15110-74-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 1.4617 0.4866 -0.0141 C 0 0 0
+ 0.0250 0.1152 -0.0029 C 0 0 0
+ 1.5821 1.8733 -0.0081 C 0 0 0
+ 2.6143 -0.3013 -0.0234 C 0 0 0
+ -0.7522 1.2699 0.0102 C 0 0 0
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+ -2.1283 1.1812 0.0223 C 0 0 0
+ -1.9784 -1.2117 0.0072 C 0 0 0
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+ -2.7425 -0.0585 0.0215 C 0 0 0
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+ -4.8935 0.8635 0.0468 O 0 5 0
+ -0.0316 -1.9996 0.0000 H 0 0 0
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+ -0.6806 3.0183 0.0000 H 0 0 0
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+ 12 26 1 0
+ 13 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+144-48-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 2.1151 0.0270 -0.0012 C 0 0 0
+ 0.9931 1.0331 0.0018 C 0 0 0
+ 3.3960 0.4461 -0.0007 N 0 0 0
+ 1.8653 -1.1598 0.0010 O 0 0 0
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+ 1.7933 1.7442 0.0000 H 0 0 0
+ 0.3770 1.9086 0.0000 H 0 0 0
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+ 3.6164 1.4937 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6804-07-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ -2.5884 0.6560 -0.0022 C 0 0 0
+ -2.6837 -0.7531 -0.0015 C 0 0 0
+ -1.3804 1.2419 -0.0024 N 0 3 0
+ -3.7635 1.4256 0.0032 C 0 0 0
+ -1.5404 -1.5064 -0.0015 N 0 3 0
+ -3.9406 -1.3570 -0.0003 C 0 0 0
+ -0.2757 0.4970 -0.0015 C 0 0 0
+ -1.2942 2.4568 -0.0030 O 0 5 0
+ -4.9767 0.8049 0.0090 C 0 0 0
+ -0.3532 -0.8956 -0.0021 C 0 0 0
+ -1.6165 -2.9204 -0.0012 O 0 5 0
+ -5.0659 -0.5835 0.0001 C 0 0 0
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+ 19 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7327-87-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ -4.6956 -0.9834 0.1011 C 0 0 0
+ -5.7083 -0.0890 -0.3297 C 0 0 0
+ -3.5404 -0.4292 0.6996 C 0 0 0
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+ -6.8673 -0.5946 -0.9273 C 0 0 0
+ -3.4554 0.8805 0.8300 N 0 0 0
+ -2.5118 -1.2511 1.1436 N 0 0 0
+ -6.0065 -2.8199 -0.6727 C 0 0 0
+ -4.3699 1.6883 0.4409 N 0 0 0
+ -6.4444 2.2230 -0.5304 N 0 0 0
+ -7.0054 -1.9423 -1.0864 C 0 0 0
+ -1.4008 -0.7040 1.7202 N 0 0 0
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+ 9.0818 -0.0244 -0.1800 S 0 0 0
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+ 16 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64224-21-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ -0.2784 -0.3190 0.0355 C 0 0 0
+ -1.7260 -0.0136 0.0290 C 0 0 0
+ 0.7268 0.5929 -0.0485 C 0 0 0
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+ 13 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+92-87-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.7416 -0.0001 -0.0015 C 0 0 0
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+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1694-09-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 93 96 1 V2000
+ -0.7754 -2.4487 0.8335 C 0 0 0
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+ 50 93 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+634-67-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.7461 -1.9413 0.0023 Cl 0 0 0
+ -0.2609 -0.2744 0.0032 C 0 0 0
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+ 9 13 1 0
+ 10 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+81-15-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 36 1 V2000
+ -0.9482 0.0004 -0.0108 C 0 0 0
+ -0.2574 -1.1971 -0.0023 C 0 0 0
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+ 16 34 1 0
+ 16 35 1 0
+ 16 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+10595-95-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ -0.0834 -0.2422 0.1981 N 0 0 0
+ -1.4427 0.0976 0.6260 C 0 0 0
+ 0.8259 0.6716 0.1526 N 0 0 0
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+ 5 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+69533-68-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.7414 -0.2712 0.0001 C 0 0 0
+ -0.7414 -0.2711 0.0012 C 0 0 0
+ 1.4169 0.9332 0.1946 C 0 0 0
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+ 12 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+38246-95-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -1.0535 -0.4442 0.0026 C 0 0 0
+ -0.2846 -1.5983 0.0010 C 0 0 0
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+ 10 21 1 0
+ 11 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57011-48-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.0383 0.0355 -0.1796 C 0 0 0
+ -1.1548 0.8342 0.3491 C 0 0 0
+ 1.2406 0.2436 0.7435 C 0 0 0
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+ 3 15 1 0
+ 4 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+367-25-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.7849 0.6570 0.0020 C 0 0 0
+ -1.1412 -0.6870 0.0005 C 0 0 0
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+ 5 8 2 0
+ 7 9 1 0
+ 7 8 1 0
+ 3 10 1 0
+ 5 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+88193-04-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 44 1 V2000
+ 0.7315 -0.5256 0.0016 C 0 0 0
+ -0.7318 -0.5258 0.0012 C 0 0 0
+ 1.7472 0.5209 0.0008 C 0 0 0
+ 1.1327 -1.8645 -0.0036 C 0 0 0
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+ -0.0004 -2.6528 -0.0071 N 0 0 0
+ 2.4985 -2.1823 -0.0040 C 0 0 0
+ -3.1126 0.1446 0.0005 C 0 0 0
+ -1.4047 1.8777 0.0001 C 0 0 0
+ -2.4992 -2.1820 0.0026 C 0 0 0
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+ 22 37 1 0
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+ 22 39 1 0
+ 23 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1210-35-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ -1.2905 0.5367 0.0818 C 0 0 0
+ -1.6244 -0.7608 0.3957 C 0 0 0
+ 0.0104 1.0362 0.5649 C 0 0 0
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+ -3.7066 -0.4753 -0.7488 C 0 0 0
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+ 9 21 1 0
+ 10 22 1 0
+ 10 23 1 0
+ 11 24 1 0
+ 13 25 1 0
+ 14 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95-63-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.7261 0.7740 0.0018 C 0 0 0
+ -1.1264 -0.5489 0.0005 C 0 0 0
+ 0.6201 1.0889 0.0016 C 0 0 0
+ -1.7571 1.8731 -0.0029 C 0 0 0
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+ 5 14 1 0
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+ 6 16 1 0
+ 6 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3077-85-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -0.2581 0.0087 -0.0025 C 0 0 0
+ -1.6589 -0.4517 -0.0013 C 0 0 0
+ -0.3003 1.4111 -0.0001 C 0 0 0
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+ -2.4569 0.7019 0.0018 C 0 0 0
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+ -1.6256 1.8077 0.0025 N 0 0 0
+ 0.8917 2.1287 -0.0006 C 0 0 0
+ 2.1382 0.0766 -0.0019 C 0 0 0
+ -3.8426 0.5721 0.0032 C 0 0 0
+ -3.6279 -1.8192 -0.0022 C 0 0 0
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+ 3.4424 -0.6235 0.0009 N 0 3 0
+ -4.4182 -0.6800 0.0015 C 0 0 0
+ 4.4779 0.0177 -0.0005 O 0 0 0
+ 3.4800 -1.8410 0.0045 O 0 5 0
+ 1.0003 -1.6909 0.0000 H 0 0 0
+ -1.6637 -2.5669 0.0000 H 0 0 0
+ -1.9504 2.7954 0.0000 H 0 0 0
+ 0.8723 3.1683 0.0000 H 0 0 0
+ -4.4439 1.4203 0.0000 H 0 0 0
+ -4.0735 -2.7586 0.0000 H 0 0 0
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+ 7 19 1 0
+ 8 20 1 0
+ 10 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 14 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+501-53-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.1257 0.9886 0.4007 C 0 0 0
+ -0.8773 0.0193 -0.0027 O 0 0 0
+ 1.4999 0.4100 0.1824 C 0 0 0
+ -2.1822 0.3192 0.1037 C 0 0 0
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+ -2.5226 1.3995 0.5367 O 0 0 0
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+ 3.1361 -1.2770 0.6405 C 0 0 0
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+ 1 12 1 0
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+ 6 15 1 0
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+ 10 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+131-92-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 74 82 1 V2000
+ 1.8688 0.9497 0.0783 C 0 0 0
+ 1.6766 -0.4450 0.1582 C 0 0 0
+ 3.1685 1.4684 0.1313 C 0 0 0
+ 0.6362 1.5513 -0.0503 N 0 0 0
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+ 51 74 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+30517-66-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.2297 -0.1130 -0.0994 C 0 0 0
+ -1.5995 -0.0673 0.1432 C 0 0 0
+ 0.4749 1.1013 -0.1328 C 0 0 0
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+ -2.2659 1.1368 0.3034 C 0 0 0
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+ -1.5533 2.3378 0.2359 C 0 0 0
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+ -5.0026 -0.8699 0.1553 O 0 0 0
+ -4.6272 -1.8402 -0.8336 C 0 0 0
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+ 16 29 1 0
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+ 19 31 1 0
+ 19 32 1 0
+ 21 33 1 0
+ 22 34 1 0
+ 23 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+89911-79-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ 0.5939 -0.7151 -0.6504 N 0 0 0
+ -0.7462 -0.4737 -1.1909 C 0 0 0
+ 1.6956 0.1876 -0.9935 C 0 0 0
+ 0.8027 -1.7194 0.1318 N 0 0 0
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+ -2.9910 0.4994 -0.6850 C 0 0 0
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+ 1.1448 1.8342 0.6875 O 0 0 0
+ -3.8388 1.0013 0.3501 O 0 0 0
+ -1.4316 -0.9749 0.0000 H 0 0 0
+ -0.5555 -1.3011 0.0000 H 0 0 0
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+ -1.3039 0.8373 0.0000 H 0 0 0
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+ -3.6985 0.0299 0.0000 H 0 0 0
+ -2.8764 -0.3419 0.0000 H 0 0 0
+ -2.0624 -1.7906 0.0000 H 0 0 0
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+ -4.5694 1.4338 0.0000 H 0 0 0
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+ 9 21 1 0
+ 10 22 1 0
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+ 10 24 1 0
+ 11 25 1 0
+ 12 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+16045-92-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.4477 -0.0505 0.3892 C 0 0 0
+ -0.5853 -0.9589 -0.2807 C 0 0 0
+ 1.8349 -0.5254 0.0412 C 0 0 0
+ 0.2278 1.6415 -0.1936 Cl 0 0 0
+ -1.9726 -0.4841 0.0673 C 0 0 0
+ 2.6789 -0.9029 1.0143 O 0 0 0
+ 2.1875 -0.5662 -1.1138 O 0 0 0
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+ 3 7 2 0
+ 5 8 1 0
+ 5 9 2 0
+ 1 10 1 0
+ 2 11 1 0
+ 2 12 1 0
+ 6 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2835-95-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.7452 0.6979 0.0019 C 0 0 0
+ -1.0987 -0.6440 0.0004 C 0 0 0
+ 0.5925 1.0614 0.0018 C 0 0 0
+ -1.7098 1.6551 -0.0023 O 0 0 0
+ -0.1189 -1.6189 -0.0011 C 0 0 0
+ -2.5530 -1.0390 0.0010 C 0 0 0
+ 1.5752 0.0813 0.0003 C 0 0 0
+ 1.2151 -1.2610 -0.0012 C 0 0 0
+ 2.9241 0.4435 -0.0002 N 0 0 0
+ 0.8594 2.0673 0.0000 H 0 0 0
+ -2.4486 2.3882 0.0000 H 0 0 0
+ -0.3868 -2.6246 0.0000 H 0 0 0
+ -2.8258 -0.0346 0.0000 H 0 0 0
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+ 4 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+591-12-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ 1.1520 -0.0774 -0.0019 C 0 0 0
+ 0.0367 -0.8305 -0.0013 O 0 0 0
+ 0.9042 1.2137 -0.0007 C 0 0 0
+ 2.5438 -0.6554 0.0022 C 0 0 0
+ -1.0813 -0.0869 0.0004 C 0 0 0
+ -0.6057 1.3539 0.0009 C 0 0 0
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+ 1 3 2 0
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+ 5 7 2 0
+ 5 6 1 0
+ 3 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+128714-76-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ 0.1327 0.5709 -0.0014 C 0 0 0
+ -1.2410 0.8729 0.0130 C 0 0 0
+ 1.0802 1.6226 0.0234 C 0 0 0
+ 0.5526 -0.7790 -0.0346 C 0 0 0
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+ 1.9810 -1.0931 -0.0500 C 0 0 0
+ -0.4033 -1.8009 -0.0528 C 0 0 0
+ -3.6152 0.1692 0.0041 C 0 0 0
+ -1.7618 -1.5018 -0.0498 C 0 0 0
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+ -3.9907 1.4943 0.0423 C 0 0 0
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+ 4.3075 -0.3648 -0.0461 C 0 0 0
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+ 18 33 1 0
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+ 21 35 1 0
+ 26 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7203-90-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -0.3185 -0.3869 0.0045 C 0 0 0
+ 0.5545 -1.4757 0.0035 C 0 0 0
+ 0.1936 0.9110 0.0033 C 0 0 0
+ -1.6752 -0.5919 0.0010 N 0 0 0
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+ -4.7791 1.3520 -0.0005 C 0 0 0
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+ 11 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92758-43-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 38 1 V2000
+ -0.0472 -0.3855 -0.0016 C 0 0 0
+ -1.4487 -0.2684 -0.0015 C 0 0 0
+ 0.7511 0.7721 0.0000 C 0 0 0
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+ -0.2944 -2.8922 0.0069 C 0 0 0
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+ 20 33 1 0
+ 21 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+112022-10-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 42 1 V2000
+ -1.0754 0.6658 0.0009 C 0 0 0
+ -2.0709 1.6360 -0.0595 C 0 0 0
+ 0.2696 1.0512 0.0207 C 0 0 0
+ -1.4080 -0.6491 0.0461 O 0 0 0
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+ 22 39 1 0
+ 22 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4752-10-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ 0.7102 -0.5304 0.0016 C 0 0 0
+ -0.7102 -0.5304 0.0015 C 0 0 0
+ 1.3642 0.7153 0.0003 C 0 0 0
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+ -1.3643 0.7153 0.0000 C 0 0 0
+ -1.4005 -1.7495 0.0032 C 0 0 0
+ 0.6404 1.8136 -0.0010 N 0 0 0
+ 3.0981 0.8014 0.0010 Cl 0 0 0
+ 0.6968 -2.9165 -0.0070 C 0 0 0
+ -0.6404 1.8136 -0.0011 N 0 0 0
+ -3.0981 0.8014 -0.0008 Cl 0 0 0
+ -0.6967 -2.9166 0.0049 C 0 0 0
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+ 9 12 1 0
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+ 9 15 1 0
+ 12 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+20930-10-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 51 53 1 V2000
+ 1.3024 0.2391 0.2391 C 0 0 0
+ 1.2723 -1.2354 -0.0707 C 0 0 0
+ 2.5455 0.8515 -0.3533 C 0 0 0
+ 0.1295 0.8775 -0.3310 O 0 0 0
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+ -3.5290 0.6485 -0.0619 C 0 0 0
+ -4.5036 1.8022 -0.3068 C 0 0 0
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+ -4.9961 -1.8729 0.0000 H 0 0 0
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+ 25 48 1 0
+ 25 49 1 0
+ 26 50 1 0
+ 26 51 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+70249-46-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ -0.2201 0.2729 0.0038 C 0 0 0
+ 0.2734 -0.9224 0.0036 C 0 0 0
+ 0.8396 1.2805 0.0010 C 0 0 0
+ -1.6360 0.6202 0.0008 C 0 0 0
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+ -0.7010 -2.0302 0.0061 C 0 0 0
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+ 16 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+616-69-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 1.0169 -0.2627 -0.0050 C 0 0 0
+ -0.2405 -0.8359 0.0213 C 0 0 0
+ 1.1488 1.1131 -0.0412 C 0 0 0
+ 2.2223 -1.1215 0.0119 N 0 3 0
+ -1.3664 -0.0335 0.0114 C 0 0 0
+ 0.0233 1.9152 -0.0511 C 0 0 0
+ 2.5198 1.7381 -0.0693 C 0 0 0
+ 2.4772 -1.8321 -0.9440 O 0 0 0
+ 2.9593 -1.1177 0.9816 O 0 5 0
+ -1.2345 1.3418 -0.0248 C 0 0 0
+ -2.7129 -0.6474 0.0400 N 0 3 0
+ 0.1671 3.4149 -0.0896 C 0 0 0
+ -3.7048 0.0595 0.0312 O 0 0 0
+ -2.8291 -1.8594 0.0722 O 0 5 0
+ -0.3396 -1.8677 0.0000 H 0 0 0
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+ 2 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 7 18 1 0
+ 10 19 1 0
+ 12 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+114460-38-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ -0.5089 0.5476 -0.0177 C 0 0 0
+ -1.4807 -0.4629 -0.0591 C 0 0 0
+ 0.9321 0.2964 0.0212 C 0 0 0
+ -0.9300 1.8993 0.0192 C 0 0 0
+ -2.8076 -0.1193 0.2607 C 0 0 0
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+ -2.2694 2.2117 0.3150 C 0 0 0
+ -0.0054 2.9341 -0.2459 C 0 0 0
+ -3.1808 1.2183 0.4611 C 0 0 0
+ -3.5525 -1.3785 0.3358 C 0 0 0
+ -2.7189 -2.3418 -0.0807 C 0 0 0
+ -0.4784 -2.5269 -1.1504 C 0 0 0
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+ -4.1822 1.4582 0.0000 H 0 0 0
+ -4.5781 -1.4706 0.0000 H 0 0 0
+ -2.9352 -3.3486 0.0000 H 0 0 0
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+ 13 25 1 0
+ 14 26 1 0
+ 14 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 16 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+19996-03-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.4857 1.2038 0.3393 C 0 0 0
+ -1.1727 -0.0014 0.4721 C 0 0 0
+ 0.9540 1.2060 0.0601 C 0 0 0
+ -1.1539 2.4412 0.4633 C 0 0 0
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+ -0.4461 -3.5981 0.3307 C 0 0 0
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+ -2.1948 2.4669 0.0000 H 0 0 0
+ -3.1725 -0.9047 0.0000 H 0 0 0
+ -2.1309 -0.9043 0.0000 H 0 0 0
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+ -0.9661 4.5033 0.0000 H 0 0 0
+ -2.1887 -2.4721 0.0000 H 0 0 0
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+ 8 21 1 0
+ 9 22 1 0
+ 11 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 16 26 1 0
+ 17 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+495-18-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.3109 0.0981 -0.0010 C 0 0 0
+ -1.1536 0.3005 -0.0002 C 0 0 0
+ 1.1706 1.1979 0.0003 C 0 0 0
+ 0.8399 -1.1933 0.0027 C 0 0 0
+ -1.9810 -0.7634 -0.0015 N 0 0 0
+ -1.6115 1.4265 0.0017 O 0 0 0
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+ 8 10 2 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1671-82-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.0795 0.2520 -0.0391 C 0 0 0
+ -0.9547 -0.7620 0.1324 N 0 0 0
+ 1.3957 0.1295 -0.0287 N 0 3 0
+ -0.7497 1.3569 -0.2212 N 0 0 0
+ -2.2128 -0.2286 0.0534 C 0 0 0
+ -0.6201 -2.1699 0.3605 C 0 0 0
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+ -2.0633 1.0905 -0.1729 C 0 0 0
+ -3.0804 -0.7351 0.0000 H 0 0 0
+ -1.5975 -2.4022 0.0000 H 0 0 0
+ -0.3878 -3.1473 0.0000 H 0 0 0
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+ -2.8040 1.7692 0.0000 H 0 0 0
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+ 3 7 2 0
+ 3 8 1 0
+ 4 9 1 0
+ 5 9 2 0
+ 5 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 9 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+123-91-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 0.7137 -1.1478 0.2744 C 0 0 0
+ -0.7137 -1.1478 -0.2744 C 0 0 0
+ 1.4133 0.0000 -0.2080 O 0 0 0
+ -1.4133 0.0000 0.2080 O 0 0 0
+ 0.7137 1.1478 0.2744 C 0 0 0
+ -0.7137 1.1478 -0.2744 C 0 0 0
+ 0.5308 -2.1392 0.0000 H 0 0 0
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+ -1.6555 -1.5076 0.0000 H 0 0 0
+ -0.5308 -2.1392 0.0000 H 0 0 0
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+ -0.5308 2.1392 0.0000 H 0 0 0
+ -1.6555 1.5076 0.0000 H 0 0 0
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+ 1 7 1 0
+ 1 8 1 0
+ 2 9 1 0
+ 2 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+625-86-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 1.0966 -0.0768 -0.0018 C 0 0 0
+ 0.0000 -0.8522 -0.0013 O 0 0 0
+ 0.7069 1.2106 -0.0006 C 0 0 0
+ 2.5219 -0.5662 0.0021 C 0 0 0
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+ 4 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2381-16-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 36 1 V2000
+ -0.6473 -0.0794 -0.0020 C 0 0 0
+ -2.0859 -0.3824 -0.0016 C 0 0 0
+ -0.2260 1.3226 0.0000 C 0 0 0
+ 0.2935 -1.0956 0.0015 C 0 0 0
+ -3.0141 0.6797 0.0008 C 0 0 0
+ -2.5415 -1.7018 -0.0030 C 0 0 0
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+ -4.3856 0.3887 0.0012 C 0 0 0
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+ -0.0134 -2.0979 0.0000 H 0 0 0
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+ -0.9476 3.3793 0.0000 H 0 0 0
+ -3.2601 2.8382 0.0000 H 0 0 0
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+ -4.2382 -2.9455 0.0000 H 0 0 0
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+ 19 32 1 0
+ 19 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99026-65-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ -0.4990 -0.1558 0.1343 C 0 0 0
+ -1.8675 0.3714 0.0027 C 0 0 0
+ 0.5140 0.6634 0.2886 C 0 0 0
+ -0.3017 -1.6160 0.0944 C 0 0 0
+ -2.0851 1.6646 0.0391 C 0 0 0
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+ 1.8743 0.1142 0.4184 C 0 0 0
+ 0.2750 2.1162 0.3290 C 0 0 0
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+ -0.9512 2.5884 0.2129 C 0 0 0
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+ -3.6489 3.2116 0.0000 H 0 0 0
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+ -5.4528 1.6790 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 20 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91-22-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ 0.0184 0.7353 -0.0028 C 0 0 0
+ -0.0102 -0.6816 -0.0009 C 0 0 0
+ 1.2530 1.4045 -0.0020 C 0 0 0
+ -1.1984 1.4423 0.0003 C 0 0 0
+ 1.2046 -1.3896 0.0014 C 0 0 0
+ -1.1827 -1.3231 -0.0008 N 0 0 0
+ 2.4084 0.6845 0.0007 C 0 0 0
+ -2.3608 0.7246 0.0050 C 0 0 0
+ 2.3828 -0.7089 0.0018 C 0 0 0
+ -2.3182 -0.6676 -0.0025 C 0 0 0
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+ -1.2124 2.4868 0.0000 H 0 0 0
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+ 4 12 1 0
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+ 7 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+623-05-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -2.4470 -0.3515 -0.4399 C 0 0 0
+ -3.1222 0.3799 0.5854 O 0 0 0
+ -0.9575 -0.2045 -0.2639 C 0 0 0
+ -0.1733 -1.3239 -0.0565 C 0 0 0
+ -0.3768 1.0495 -0.3159 C 0 0 0
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+ 3.1200 0.1980 0.2168 O 0 0 0
+ -3.3349 -0.8714 0.0000 H 0 0 0
+ -2.1291 -1.3301 0.0000 H 0 0 0
+ -3.8201 1.1359 0.0000 H 0 0 0
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+ -0.9736 1.8877 0.0000 H 0 0 0
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+ 4 13 1 0
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+ 6 15 1 0
+ 7 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1849-36-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -1.0468 0.0001 -0.0011 C 0 0 0
+ -2.5269 0.0000 -0.0007 N 0 3 0
+ -0.3571 1.1986 0.0007 C 0 0 0
+ -0.3569 -1.1988 0.0027 C 0 0 0
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+ -3.1359 1.0549 0.0010 O 0 5 0
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+ 1.0237 -1.2027 0.0029 C 0 0 0
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+ -0.8776 2.0958 0.0000 H 0 0 0
+ -0.8774 -2.0960 0.0000 H 0 0 0
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+ 7 9 2 0
+ 9 10 1 0
+ 8 9 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+ 10 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57-97-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
+ 0.4467 0.1124 -0.0388 C 0 0 0
+ -0.0329 -1.2781 -0.0194 C 0 0 0
+ 1.8936 0.3335 0.0893 C 0 0 0
+ -0.4726 1.1359 -0.1817 C 0 0 0
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+ -1.8462 0.8717 -0.0823 C 0 0 0
+ -0.0417 2.5356 -0.5464 C 0 0 0
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+ -2.8025 1.9031 -0.1560 C 0 0 0
+ -3.6983 -0.7398 0.2223 C 0 0 0
+ 4.6635 0.7002 0.0824 C 0 0 0
+ -4.1260 1.6087 -0.0381 C 0 0 0
+ -4.5684 0.3036 0.1542 C 0 0 0
+ 0.6024 -3.3565 0.0000 H 0 0 0
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+ 0.2667 3.5372 0.0000 H 0 0 0
+ -1.0433 2.8440 0.0000 H 0 0 0
+ -2.8606 -2.6491 0.0000 H 0 0 0
+ -2.1980 -3.9749 0.0000 H 0 0 0
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+ -2.4906 2.9036 0.0000 H 0 0 0
+ -4.0622 -1.7226 0.0000 H 0 0 0
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+ -4.8260 2.3887 0.0000 H 0 0 0
+ -5.5987 0.1117 0.0000 H 0 0 0
+ 1 2 1 0
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+ 13 29 1 0
+ 14 30 1 0
+ 15 31 1 0
+ 16 32 1 0
+ 17 33 1 0
+ 18 34 1 0
+ 19 35 1 0
+ 20 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+70458-96-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 43 1 V2000
+ 0.3635 -0.3901 0.0961 C 0 0 0
+ 0.9520 0.8829 -0.0180 C 0 0 0
+ 1.1542 -1.5155 0.1976 N 0 0 0
+ -1.0219 -0.4991 0.0993 C 0 0 0
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+ 0.1517 2.0231 -0.1218 C 0 0 0
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+ 0.5028 -2.8224 0.3153 C 0 0 0
+ -1.8029 0.6404 -0.0092 C 0 0 0
+ 3.1818 -0.2730 0.0879 C 0 0 0
+ 2.9838 2.0593 -0.1226 O 0 0 0
+ -1.2089 1.9009 -0.1125 C 0 0 0
+ 0.2889 -3.4131 -1.0798 C 0 0 0
+ -3.1912 0.5292 -0.0058 N 0 0 0
+ 4.6511 -0.2582 0.0877 C 0 0 0
+ -1.9837 3.0031 -0.2128 F 0 0 0
+ -3.5576 -0.1409 1.2480 C 0 0 0
+ -3.5437 -0.3868 -1.0975 C 0 0 0
+ 5.3134 0.9113 -0.0172 O 0 0 0
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+ -5.0631 -0.4084 1.2671 C 0 0 0
+ -5.0492 -0.6543 -1.0784 C 0 0 0
+ -5.4156 -1.3244 0.1754 N 0 0 0
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+ -2.5645 -0.4211 0.0000 H 0 0 0
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+ -2.5297 -0.5779 0.0000 H 0 0 0
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+ -5.0577 0.6234 0.0000 H 0 0 0
+ -6.0771 -0.2173 0.0000 H 0 0 0
+ -4.9981 0.3763 0.0000 H 0 0 0
+ -6.0423 -0.3741 0.0000 H 0 0 0
+ -5.8494 -2.2607 0.0000 H 0 0 0
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+ 19 36 1 0
+ 21 37 1 0
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+ 22 40 1 0
+ 23 41 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+32784-82-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 55 54 1 V2000
+ -12.6148 -0.6813 0.3166 C 0 0 0
+ -13.5393 0.1839 0.8708 C 0 0 0
+ -11.3702 -0.8295 0.9002 C 0 0 0
+ -13.0249 -1.6007 -1.1295 S 0 0 0
+ -13.2196 0.9010 2.0087 C 0 0 0
+ -11.0506 -0.1125 2.0378 C 0 0 0
+ -12.6202 -0.7610 -2.3326 O 0 0 0
+ -12.1547 -2.7241 -1.1324 O 0 0 0
+ -14.4443 -1.6598 -1.1598 O 0 0 0
+ -11.9754 0.7528 2.5922 C 0 0 0
+ -11.6271 1.5341 3.8328 C 0 0 0
+ 11.0618 -0.9443 0.1920 C 0 0 0
+ 10.0383 0.0134 0.8055 C 0 0 0
+ 12.2605 -0.9223 0.9696 O 0 0 0
+ 8.7549 -0.0101 -0.0270 C 0 0 0
+ 13.2311 -1.8908 0.3091 S 0 0 0
+ 7.7722 0.9093 0.5620 N 0 0 0
+ 14.1212 -0.8417 -0.8732 C 0 0 0
+ 14.0653 -2.2866 1.3893 O 0 0 0
+ 12.3650 -2.8043 -0.3502 O 0 0 0
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+ 5.5002 1.7782 0.2793 C 0 0 0
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+ 3.2489 2.5822 -0.0753 O 0 0 0
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+ 1.0821 1.1178 -0.2340 C 0 0 0
+ 1.3936 3.7184 -0.8248 O 0 0 0
+ 2.6137 2.0650 -2.2256 O 0 0 0
+ -14.4647 -0.0033 0.0000 H 0 0 0
+ -10.9040 -1.6505 0.0000 H 0 0 0
+ -13.6858 1.7220 0.0000 H 0 0 0
+ -10.1252 0.0747 0.0000 H 0 0 0
+ -12.2103 0.0895 0.0000 H 0 0 0
+ -10.7648 1.1497 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 5 10 2 0
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+ 22 50 1 0
+ 23 51 1 0
+ 23 52 1 0
+ 26 53 1 0
+ 26 54 1 0
+ 26 55 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6313-44-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ -0.0064 -2.1002 -0.5727 N 0 3 0
+ -0.0619 -3.2903 -0.3194 O 0 5 0
+ 0.0421 -1.7256 -1.7306 O 0 0 0
+ -0.0041 -1.1191 0.5153 C 0 0 0
+ 1.2550 -0.3092 0.4546 C 0 0 0
+ -1.2573 -0.3004 0.4521 C 0 0 0
+ 1.2703 1.0058 -0.0075 C 0 0 0
+ 2.4440 -0.8874 0.8690 C 0 0 0
+ -1.2634 1.0128 -0.0155 C 0 0 0
+ -2.4503 -0.8684 0.8691 C 0 0 0
+ 0.0065 1.6431 -0.4400 C 0 0 0
+ 2.4659 1.7232 -0.0608 C 0 0 0
+ 3.6258 -0.1737 0.8184 C 0 0 0
+ -2.4542 1.7377 -0.0734 C 0 0 0
+ -3.6272 -0.1469 0.8149 C 0 0 0
+ 0.0115 2.6503 -1.1205 O 0 0 0
+ 3.6405 1.1298 0.3530 C 0 0 0
+ -3.6330 1.1542 0.3427 C 0 0 0
+ -0.8744 -1.5888 0.0000 H 0 0 0
+ 2.4888 -1.8754 0.0000 H 0 0 0
+ -2.5025 -1.8560 0.0000 H 0 0 0
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+ -2.4111 2.7257 0.0000 H 0 0 0
+ -4.4891 -0.6320 0.0000 H 0 0 0
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+ 12 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 17 26 1 0
+ 18 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+103395-25-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ 0.9881 -0.7038 0.0834 C 0 0 0
+ -0.1885 -0.2139 0.3016 C 0 0 0
+ 1.9652 0.3577 -0.1542 C 0 0 0
+ 1.3439 -2.1177 0.0716 C 0 0 0
+ -0.0793 1.2513 0.2233 C 0 0 0
+ -1.2647 -1.1905 0.5561 C 0 0 0
+ 1.1759 1.5938 -0.0430 C 0 0 0
+ 3.2006 -0.0087 -0.3883 C 0 0 0
+ 0.3890 -2.9864 0.3026 C 0 0 0
+ 2.7570 -2.4302 -0.2014 C 0 0 0
+ -1.0945 2.3084 0.3878 C 0 0 0
+ -0.9796 -2.4804 0.5480 C 0 0 0
+ -2.6722 -0.7222 0.8224 C 0 0 0
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+ 3.5911 -1.4277 -0.4120 C 0 0 0
+ -0.7644 3.5750 0.2725 C 0 0 0
+ -3.5696 -0.5988 -0.7365 Cl 0 0 0
+ 0.6288 3.9500 -0.0245 C 0 0 0
+ 3.9733 0.7489 0.0000 H 0 0 0
+ 0.5955 -4.0486 0.0000 H 0 0 0
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+ -2.1416 2.0353 0.0000 H 0 0 0
+ -1.7952 -3.1915 0.0000 H 0 0 0
+ -1.9087 0.0446 0.0000 H 0 0 0
+ -3.0182 0.3031 0.0000 H 0 0 0
+ 2.5858 3.2916 0.0000 H 0 0 0
+ 4.6488 -1.6561 0.0000 H 0 0 0
+ -1.5326 4.3371 0.0000 H 0 0 0
+ 0.9155 4.9934 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 2 0
+ 4 9 2 0
+ 4 10 1 0
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+ 11 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 13 25 1 0
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+ 15 27 1 0
+ 16 28 1 0
+ 18 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+61-57-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.5690 -0.0431 -0.0014 C 0 0 0
+ -1.9292 0.2435 -0.0016 N 0 0 0
+ 0.7771 1.0539 -0.0011 S 0 0 0
+ 0.0302 -1.2178 0.0045 N 0 0 0
+ -2.9137 -0.6647 -0.0018 C 0 0 0
+ -2.5159 1.5919 0.0047 C 0 0 0
+ 2.0766 -0.1725 -0.0009 C 0 0 0
+ 1.3457 -1.3137 0.0037 C 0 0 0
+ -4.1431 -0.1329 -0.0020 N 0 0 0
+ -2.7099 -1.8634 -0.0014 O 0 0 0
+ -4.0351 1.3336 0.0014 C 0 0 0
+ 3.5460 0.0081 -0.0006 N 0 3 0
+ 4.2792 -0.9645 -0.0006 O 0 0 0
+ 4.0218 1.1294 -0.0005 O 0 5 0
+ -1.5543 1.9210 0.0000 H 0 0 0
+ -2.7664 2.5769 0.0000 H 0 0 0
+ 1.8007 -2.2225 0.0000 H 0 0 0
+ -5.0125 -0.6594 0.0000 H 0 0 0
+ -4.1242 2.3461 0.0000 H 0 0 0
+ -5.0515 1.3264 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
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+ 4 8 1 0
+ 5 9 1 0
+ 5 10 2 0
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+ 7 8 2 0
+ 9 11 1 0
+ 6 15 1 0
+ 6 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+119631-01-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ -1.3378 0.3230 -0.0039 C 0 0 0
+ -1.1694 -1.1343 -0.0013 C 0 0 0
+ -0.2758 1.1193 -0.0036 N 0 0 0
+ -2.6526 0.8555 -0.0009 C 0 0 0
+ 0.0491 -1.6672 0.0006 N 0 0 0
+ -2.3201 -1.9498 -0.0012 C 0 0 0
+ 0.9430 0.5873 -0.0008 C 0 0 0
+ -3.7204 0.0051 0.0043 C 0 0 0
+ -2.8522 2.2334 -0.0029 N 0 0 0
+ 1.1123 -0.8714 0.0001 C 0 0 0
+ -3.5526 -1.3776 -0.0036 C 0 0 0
+ 2.0912 1.4034 -0.0006 C 0 0 0
+ -5.1150 0.5762 0.0080 C 0 0 0
+ 2.4204 -1.4049 0.0012 C 0 0 0
+ 3.3277 0.8260 0.0021 C 0 0 0
+ 3.4866 -0.5682 -0.0002 C 0 0 0
+ 4.4588 1.6399 0.0023 N 0 0 0
+ 4.8770 -1.1494 0.0010 C 0 0 0
+ -2.2252 -2.9904 0.0000 H 0 0 0
+ -2.0316 2.8802 0.0000 H 0 0 0
+ -3.8226 2.6207 0.0000 H 0 0 0
+ -4.3978 -1.9919 0.0000 H 0 0 0
+ 1.9967 2.4440 0.0000 H 0 0 0
+ -4.7190 1.5431 0.0000 H 0 0 0
+ -6.0819 0.9722 0.0000 H 0 0 0
+ -5.5110 -0.3907 0.0000 H 0 0 0
+ 2.5652 -2.4397 0.0000 H 0 0 0
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+ 4.3543 2.6795 0.0000 H 0 0 0
+ 4.4740 -2.1134 0.0000 H 0 0 0
+ 5.8410 -1.5524 0.0000 H 0 0 0
+ 5.2800 -0.1854 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
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+ 3 7 2 0
+ 4 8 2 0
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+ 13 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+ 18 30 1 0
+ 18 31 1 0
+ 18 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+103139-94-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.8002 -0.3831 -0.0023 C 0 0 0
+ -0.6560 -0.4992 -0.0014 C 0 0 0
+ 1.3800 0.9102 -0.0013 C 0 0 0
+ 1.5840 -1.4602 0.0015 N 0 0 0
+ -1.4228 0.6689 0.0004 C 0 0 0
+ -1.5120 -1.5464 -0.0020 N 0 0 0
+ 0.5476 2.0455 0.0001 C 0 0 0
+ 2.7114 1.0322 -0.0021 N 0 0 0
+ 2.8917 -1.3153 0.0011 C 0 0 0
+ -0.8036 1.9213 0.0014 C 0 0 0
+ -2.7451 0.2595 0.0009 N 0 0 0
+ -2.7467 -1.1041 -0.0006 C 0 0 0
+ 1.1665 3.4196 0.0012 C 0 0 0
+ 3.4652 -0.0448 -0.0037 C 0 0 0
+ 3.7778 -2.5343 0.0054 C 0 0 0
+ -3.9238 1.1295 0.0033 C 0 0 0
+ -3.8753 -1.8976 -0.0014 N 0 0 0
+ -1.3912 2.7772 0.0000 H 0 0 0
+ 2.1131 2.9933 0.0000 H 0 0 0
+ 1.5928 4.3662 0.0000 H 0 0 0
+ 0.2199 3.8459 0.0000 H 0 0 0
+ 4.4989 0.0519 0.0000 H 0 0 0
+ 2.9380 -3.1447 0.0000 H 0 0 0
+ 4.3882 -3.3741 0.0000 H 0 0 0
+ 4.6176 -1.9239 0.0000 H 0 0 0
+ -3.3073 1.9648 0.0000 H 0 0 0
+ -4.7591 1.7460 0.0000 H 0 0 0
+ -4.5403 0.2942 0.0000 H 0 0 0
+ -4.8170 -1.4607 0.0000 H 0 0 0
+ -3.7828 -2.9316 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
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+ 5 10 1 0
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+ 15 25 1 0
+ 16 26 1 0
+ 16 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2243-62-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ 0.4395 0.5549 0.0023 C 0 0 0
+ -0.4392 -0.5550 0.0012 C 0 0 0
+ 1.8332 0.3320 0.0014 C 0 0 0
+ -0.0884 1.8562 -0.0017 C 0 0 0
+ -1.8334 -0.3320 0.0020 C 0 0 0
+ 0.0883 -1.8559 -0.0016 C 0 0 0
+ 2.3121 -0.9607 -0.0004 C 0 0 0
+ 2.7178 1.4096 0.0020 N 0 0 0
+ -1.4372 2.0431 -0.0065 C 0 0 0
+ -2.3121 0.9604 0.0038 C 0 0 0
+ -2.7180 -1.4095 0.0005 N 0 0 0
+ 1.4375 -2.0431 -0.0034 C 0 0 0
+ 0.5539 2.6812 0.0000 H 0 0 0
+ -0.5542 -2.6808 0.0000 H 0 0 0
+ 3.3439 -1.1298 0.0000 H 0 0 0
+ 3.7494 1.2391 0.0000 H 0 0 0
+ 2.3496 2.3882 0.0000 H 0 0 0
+ -1.8218 3.0154 0.0000 H 0 0 0
+ -3.3439 1.1295 0.0000 H 0 0 0
+ -3.7496 -1.2390 0.0000 H 0 0 0
+ -2.3499 -2.3881 0.0000 H 0 0 0
+ 1.8221 -3.0154 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 2 0
+ 3 7 1 0
+ 3 8 1 0
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+ 5 10 2 0
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+ 9 10 1 0
+ 4 13 1 0
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+ 7 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+53527-28-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 69 72 1 V2000
+ -0.7708 1.2583 -0.1674 C 0 0 2
+ -1.7127 0.1476 0.3529 C 0 0 2
+ 0.6292 1.1774 0.3776 C 0 0 1
+ -1.5987 2.4884 0.0699 C 0 0 0
+ -0.6768 1.1145 -1.6034 O 0 0 0
+ -1.1486 -1.2021 -0.0205 C 0 0 1
+ -2.9408 0.6261 -0.4718 C 0 0 2
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+ 31 69 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+24280-93-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 44 1 V2000
+ -3.2989 0.0504 -0.6494 C 0 0 0
+ -2.6794 -0.9381 0.1253 C 0 0 0
+ -2.7191 1.2849 -0.7927 C 0 0 0
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+ 22 43 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4406-41-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ 0.8910 0.4224 -0.1101 C 0 0 0
+ -0.4425 0.8451 -0.1423 N 0 0 0
+ 1.2670 -0.7442 -0.7625 C 0 0 0
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+ 12 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1878-66-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.7429 0.0079 -0.6813 C 0 0 0
+ -0.0711 -1.1911 -0.5344 C 0 0 0
+ -0.0694 1.2035 -0.5121 C 0 0 0
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+ 9 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+146177-64-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 40 1 V2000
+ -0.4312 0.2901 0.0053 C 0 0 0
+ -1.6557 -0.5066 -0.0318 C 0 0 0
+ -0.5393 1.7026 0.0647 C 0 0 0
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+ 22 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+119-65-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ 0.0527 0.7260 -0.0028 C 0 0 0
+ 0.0218 -0.6932 -0.0008 C 0 0 0
+ 1.2874 1.3909 -0.0022 C 0 0 0
+ -1.1718 1.4180 0.0006 C 0 0 0
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+ -1.2254 -1.3377 -0.0010 C 0 0 0
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+ -2.3287 0.6990 0.0056 C 0 0 0
+ 2.4107 -0.7288 0.0021 C 0 0 0
+ -2.3289 -0.6268 -0.0029 N 0 0 0
+ 1.3231 2.4356 0.0000 H 0 0 0
+ -1.1936 2.4631 0.0000 H 0 0 0
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+ -1.2752 -2.3819 0.0000 H 0 0 0
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+ 4 12 1 0
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+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+32534-81-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -1.1934 0.0073 -0.6556 C 0 0 0
+ -0.5268 -1.1974 -0.4827 C 0 0 0
+ -0.5142 1.2054 -0.4817 C 0 0 0
+ -2.5083 0.0143 -1.0003 O 0 0 0
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+ -1.4488 -2.8313 -0.7194 Br 0 0 0
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+ -1.4197 2.8489 -0.7159 Br 0 0 0
+ -3.2180 0.0143 0.1585 C 0 0 0
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+ 1.7508 2.8279 0.1004 Br 0 0 0
+ -4.6054 0.0207 0.1238 C 0 0 0
+ -2.5571 0.0022 1.3782 C 0 0 0
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+ -5.3244 0.0208 1.3031 C 0 0 0
+ -3.2811 0.0024 2.5549 C 0 0 0
+ -4.6631 0.0145 2.5176 C 0 0 0
+ -4.6030 1.0509 0.0000 H 0 0 0
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+ 17 18 2 0
+ 13 19 1 0
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+ 16 21 1 0
+ 17 22 1 0
+ 18 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5776-39-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ -2.3639 1.2835 -0.3387 C 0 0 0
+ -3.1050 0.1919 0.3003 C 0 0 0
+ -1.0682 1.0559 -0.8096 C 0 0 0
+ -2.9757 2.5477 -0.4599 C 0 0 0
+ -2.5583 -1.0113 0.4366 N 0 3 0
+ -4.4118 0.4510 0.7668 C 0 0 0
+ -0.5307 -0.2231 -0.6464 C 0 0 0
+ -4.2349 2.7295 0.0159 C 0 0 0
+ -1.3294 -1.2676 0.0023 C 0 0 0
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+ 1 2 2 0
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+ 15 28 1 0
+ 16 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+476-66-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 31 1 V2000
+ 0.7258 -0.1091 0.0607 C 0 0 0
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+ -3.4321 0.5886 0.0498 C 0 0 0
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+ 10 15 2 0
+ 14 18 1 0
+ 10 23 1 0
+ 14 24 1 0
+ 16 25 1 0
+ 19 26 1 0
+ 21 27 1 0
+ 22 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+102-32-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.4557 0.2157 -0.6353 C 0 0 0
+ 0.3376 -0.9082 -0.4987 C 0 0 0
+ 0.0711 1.4710 -0.3943 C 0 0 0
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+ -2.2608 -0.0758 1.2692 O 0 0 0
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+ -0.0820 -1.8251 0.0000 H 0 0 0
+ -0.5297 2.2808 0.0000 H 0 0 0
+ -1.5047 1.0018 0.0000 H 0 0 0
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+ 4 16 1 0
+ 6 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+39860-12-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -0.1859 0.7495 -0.0036 C 0 0 0
+ 0.1378 -0.6172 -0.0013 C 0 0 0
+ 0.9859 1.4380 -0.0025 N 0 0 0
+ -1.5277 1.1385 -0.0013 C 0 0 0
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+ -2.5172 0.1811 0.0031 C 0 0 0
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+ -2.1920 -1.1673 -0.0055 C 0 0 0
+ 3.3220 0.9539 0.0018 N 0 0 0
+ -3.9644 0.6014 0.0061 C 0 0 0
+ -1.7781 2.1468 0.0000 H 0 0 0
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+ -3.6746 1.5991 0.0000 H 0 0 0
+ -4.9621 0.8912 0.0000 H 0 0 0
+ -4.2542 -0.3963 0.0000 H 0 0 0
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+ 9 16 1 0
+ 9 17 1 0
+ 10 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+ 12 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+935-95-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.0002 -1.1966 -0.0009 C 0 0 0
+ -1.2012 -0.5018 -0.0007 C 0 0 0
+ 1.2012 -0.5016 -0.0006 C 0 0 0
+ -0.0002 -2.5561 0.0042 O 0 0 0
+ -1.1988 0.8821 -0.0002 C 0 0 0
+ -2.7058 -1.3678 -0.0005 Cl 0 0 0
+ 1.1988 0.8819 -0.0001 C 0 0 0
+ 2.7058 -1.3676 -0.0014 Cl 0 0 0
+ -0.0001 1.5727 -0.0003 C 0 0 0
+ -2.7010 1.7521 0.0001 Cl 0 0 0
+ 2.7011 1.7518 0.0009 Cl 0 0 0
+ -0.0002 -3.5967 0.0000 H 0 0 0
+ -0.0001 2.6133 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 3 8 1 0
+ 5 9 2 0
+ 5 10 1 0
+ 7 11 1 0
+ 7 9 1 0
+ 4 12 1 0
+ 9 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+62-73-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 1.6863 -0.1520 -0.1466 P 0 0 0
+ 0.2607 0.5961 -0.1340 O 0 0 0
+ 2.8411 0.9003 -0.5353 O 0 0 0
+ 1.9852 -0.7619 1.3131 O 0 0 0
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+ 9 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-88-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.9696 0.0001 0.0021 C 0 0 0
+ -0.2783 -1.1972 0.0012 C 0 0 0
+ -0.2786 1.1971 0.0013 C 0 0 0
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+ -0.7971 2.0951 0.0000 H 0 0 0
+ -2.4767 1.0369 0.0000 H 0 0 0
+ -3.5135 -0.0001 0.0000 H 0 0 0
+ -2.4765 -1.0369 0.0000 H 0 0 0
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+ 3 6 1 0
+ 5 7 1 0
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+ 2 8 1 0
+ 3 9 1 0
+ 4 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1194-65-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.0001 -0.2117 -0.0014 C 0 0 0
+ -1.2083 0.4908 -0.0003 C 0 0 0
+ 1.2085 0.4908 -0.0003 C 0 0 0
+ -0.0003 -1.6437 0.0022 C 0 0 0
+ -1.1999 1.8718 0.0019 C 0 0 0
+ -2.7157 -0.3703 -0.0023 Cl 0 0 0
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+ -0.0004 -2.7797 0.0051 N 0 0 0
+ 0.0001 2.5597 0.0030 C 0 0 0
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+ 3 7 2 0
+ 3 8 1 0
+ 4 9 3 0
+ 5 10 2 0
+ 7 10 1 0
+ 5 11 1 0
+ 7 12 1 0
+ 10 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3153-55-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 43 1 V2000
+ 1.0028 -0.1147 -0.1450 C 0 0 0
+ -0.3685 -0.3769 -0.1296 C 0 0 0
+ 1.4880 1.3101 -0.1608 C 0 0 1
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+ -0.6964 -5.0044 0.0000 H 0 0 0
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+ 20 39 1 0
+ 21 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+96-13-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 11 1 V2000
+ -0.6980 0.9048 -0.1881 C 0 0 0
+ -1.8460 1.7709 0.3342 C 0 0 0
+ 0.5786 1.2258 0.5916 C 0 0 0
+ -1.1499 -0.9939 0.0476 Br 0 0 0
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+ 3 6 1 0
+ 1 7 1 0
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+ 3 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+35212-22-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 39 1 V2000
+ 0.9486 0.7138 -0.4645 C 0 0 0
+ 0.4763 -0.6111 -0.4675 C 0 0 0
+ 2.3172 0.9437 -0.4670 C 0 0 0
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+ -5.2630 -1.6698 0.0000 H 0 0 0
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+ 19 35 1 0
+ 20 36 1 0
+ 21 37 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+117929-12-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ 0.7315 -0.0037 -0.0260 C 0 0 0
+ -0.7316 -0.0038 0.0228 C 0 0 0
+ 1.4162 1.2274 0.0219 C 0 0 0
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+ -0.6626 -2.4864 0.3738 C 0 0 0
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+ -4.9559 0.0034 -0.0212 N 0 3 0
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+ -5.5577 -1.0533 0.0471 O 0 0 0
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+ -3.3193 -2.0849 0.0000 H 0 0 0
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+ 14 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1613-37-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.4805 0.9496 -0.0027 C 0 0 0
+ -0.0081 -0.3864 -0.0016 C 0 0 0
+ 0.4522 2.0033 -0.0020 C 0 0 0
+ -1.8630 1.1967 0.0014 C 0 0 0
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+ 9 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+86-42-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 49 1 V2000
+ 2.4894 -0.6745 -0.3462 C 0 0 0
+ 1.3709 -1.5406 -0.3998 C 0 0 0
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+ -2.6328 1.1558 0.9338 C 0 0 0
+ -5.2892 0.1456 -0.3157 N 0 0 0
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+ -6.1691 -2.2950 0.0000 H 0 0 0
+ -5.2039 -3.1898 0.0000 H 0 0 0
+ -4.3091 -2.2246 0.0000 H 0 0 0
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+ 25 46 1 0
+ 25 47 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+95-33-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ -2.8339 0.4605 -0.4333 C 0 0 0
+ -2.6772 -0.6803 0.3861 C 0 0 0
+ -1.7401 1.2424 -0.5640 N 0 0 0
+ -4.1124 0.6453 -1.0085 C 0 0 0
+ -0.9829 -0.5454 0.9037 S 0 0 0
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+ 15 29 1 0
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+ 17 32 1 0
+ 17 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+82-86-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 22 1 V2000
+ -0.4093 -0.0358 -0.0021 C 0 0 0
+ 0.2851 -1.1278 -0.0013 C 0 0 0
+ 0.4028 1.1801 -0.0011 C 0 0 0
+ -1.8718 0.0229 0.0017 C 0 0 0
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+ -2.4806 1.3642 0.0007 C 0 0 0
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+ -3.6357 -1.1082 0.0000 H 0 0 0
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+ -2.3341 -3.3257 0.0000 H 0 0 0
+ -2.1492 3.4139 0.0000 H 0 0 0
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+ 6 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+ 10 18 1 0
+ 12 19 1 0
+ 14 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1086-00-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
+ -0.2895 -0.4448 -0.1733 C 0 0 0
+ -1.5866 0.2377 -0.0322 C 0 0 0
+ 0.8013 0.2473 -0.4019 C 0 0 0
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+ -0.4402 2.3249 -0.3905 C 0 0 0
+ -2.9697 2.2052 0.0106 C 0 0 0
+ -2.6546 -2.0401 0.3311 C 0 0 0
+ -3.9526 0.0144 0.3534 C 0 0 0
+ 2.1293 -1.7684 -0.4317 C 0 0 0
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+ 16 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+612-64-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ 0.4000 -0.0725 0.0643 C 0 0 0
+ -0.9923 -0.1127 0.1600 N 0 0 0
+ 1.1838 -0.5214 1.1201 C 0 0 0
+ 1.0052 0.4113 -1.0896 C 0 0 0
+ -1.7009 0.8896 0.9598 C 0 0 0
+ -1.6549 -1.0324 -0.4558 N 0 0 0
+ 2.5608 -0.4806 1.0217 C 0 0 0
+ 2.3823 0.4492 -1.1808 C 0 0 0
+ -2.0799 2.0761 0.0712 C 0 0 0
+ -2.8695 -1.0675 -0.3723 O 0 0 0
+ 3.1595 0.0063 -0.1257 C 0 0 0
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+ -2.6065 0.9918 0.0000 H 0 0 0
+ -2.1647 0.1051 0.0000 H 0 0 0
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+ -1.2118 2.3534 0.0000 H 0 0 0
+ -2.3572 2.9442 0.0000 H 0 0 0
+ -2.9480 1.7988 0.0000 H 0 0 0
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+ 5 14 1 0
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+ 7 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+698-63-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ 0.7135 0.1628 -0.0029 C 0 0 0
+ -0.2670 -0.7481 -0.0032 O 0 0 0
+ 0.1668 1.4003 -0.0001 C 0 0 0
+ 2.1632 -0.1357 0.0002 N 0 3 0
+ -1.4627 -0.1209 -0.0005 C 0 0 0
+ -1.2251 1.2391 0.0015 C 0 0 0
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+ 2.5469 -1.2917 0.0028 O 0 5 0
+ -2.7307 -0.7450 -0.0005 C 0 0 0
+ -3.7399 -0.0695 0.0020 O 0 0 0
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+ -1.9209 1.9762 0.0000 H 0 0 0
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+ 4 7 2 0
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+ 5 9 1 0
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+ 3 11 1 0
+ 6 12 1 0
+ 9 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+31876-38-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 9 1 V2000
+ -0.0279 0.6882 0.0014 C 0 0 0
+ -1.0645 -0.3870 0.0000 C 0 0 0
+ 1.0038 -0.3791 0.0000 C 0 0 0
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+ 0.0616 -2.4101 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 2 0
+ 3 7 1 0
+ 3 5 2 0
+ 5 8 1 0
+ 7 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+62450-06-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ -0.0758 0.4830 0.0019 C 0 0 0
+ -0.5801 -0.8317 0.0004 C 0 0 0
+ 1.3930 0.3638 0.0016 C 0 0 0
+ -0.9612 1.5527 -0.0016 C 0 0 0
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+ -2.7764 0.1178 0.0027 C 0 0 0
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+ 15 28 1 0
+ 16 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+80-05-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 34 1 V2000
+ 0.0398 -1.5221 -0.0257 C 0 0 0
+ -1.2127 -0.6841 -0.0146 C 0 0 0
+ 1.2474 -0.6207 -0.0065 C 0 0 0
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+ -1.7264 -0.1952 -1.2012 C 0 0 0
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+ 10 28 1 0
+ 11 29 1 0
+ 12 30 1 0
+ 13 31 1 0
+ 16 32 1 0
+ 17 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2304-85-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 29 1 V2000
+ 0.7360 -0.2452 0.0019 C 0 0 0
+ -0.7360 -0.2452 0.0014 C 0 0 0
+ 1.3986 0.8870 0.0008 C 0 0 0
+ 1.4362 -1.5422 -0.0025 C 0 0 0
+ -1.3985 0.8870 -0.0001 C 0 0 0
+ -1.4362 -1.5422 0.0022 C 0 0 0
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+ -0.6597 2.1610 -0.0009 C 0 0 0
+ -2.8711 0.8619 -0.0005 C 0 0 0
+ -0.7349 -2.6521 0.0036 C 0 0 0
+ -2.9085 -1.5637 0.0019 C 0 0 0
+ 3.5803 -0.4306 0.0032 C 0 0 0
+ 3.4943 1.8945 -0.0001 O 0 0 0
+ -3.5803 -0.4306 0.0009 C 0 0 0
+ -3.4942 1.8945 -0.0023 O 0 0 0
+ 1.2108 3.1176 0.0000 H 0 0 0
+ 1.2676 -3.6190 0.0000 H 0 0 0
+ 3.4479 -2.5269 0.0000 H 0 0 0
+ -1.2108 3.1176 0.0000 H 0 0 0
+ -1.2677 -3.6190 0.0000 H 0 0 0
+ -3.4479 -2.5269 0.0000 H 0 0 0
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+ 10 21 1 0
+ 11 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 17 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+19337-19-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ 0.5233 1.3156 -0.0911 C 0 0 0
+ 1.7049 0.4538 -0.0602 C 0 0 0
+ 0.6493 2.5243 -0.0153 O 0 0 0
+ -0.8218 0.7201 -0.2202 C 0 0 0
+ 2.9352 0.9986 0.0523 C 0 0 0
+ -1.9518 1.5421 -0.2499 C 0 0 0
+ -0.9674 -0.6669 -0.3189 C 0 0 0
+ 4.1235 0.1318 0.0834 C 0 0 0
+ -3.2043 0.9836 -0.3704 C 0 0 0
+ -2.2225 -1.2186 -0.4392 C 0 0 0
+ 5.3997 0.6923 0.1999 C 0 0 0
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+ -4.6162 -0.9598 -0.5841 N 0 0 0
+ 6.3611 -1.5003 0.1418 C 0 0 0
+ -5.5709 -0.6702 0.3221 C 0 0 0
+ -6.9785 -1.1686 0.1191 C 0 0 0
+ -5.2971 -0.0084 1.3009 O 0 0 0
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+ -1.8429 2.5777 0.0000 H 0 0 0
+ -0.1264 -1.2809 0.0000 H 0 0 0
+ -4.0476 1.5944 0.0000 H 0 0 0
+ -2.3352 -2.2538 0.0000 H 0 0 0
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+ 3.0331 -1.6851 0.0000 H 0 0 0
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+ 4.9951 -3.0991 0.0000 H 0 0 0
+ -4.5526 -1.9991 0.0000 H 0 0 0
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+ -7.3260 -0.1870 0.0000 H 0 0 0
+ -7.9601 -1.5161 0.0000 H 0 0 0
+ -6.6310 -2.1502 0.0000 H 0 0 0
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+ 15 30 1 0
+ 16 31 1 0
+ 17 32 1 0
+ 19 33 1 0
+ 19 34 1 0
+ 19 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+79-21-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 0.5415 -0.0025 -0.0014 C 0 0 0
+ -0.6367 0.6406 0.0008 O 0 0 0
+ 1.8282 0.7820 0.0001 C 0 0 0
+ 0.5704 -1.2104 0.0005 O 0 0 0
+ -1.7125 -0.0153 -0.0004 O 0 0 0
+ 2.3362 -0.0512 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 3 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 5 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+968-81-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 43 1 V2000
+ -0.6586 2.4200 -0.0684 S 0 0 0
+ -1.6952 0.9954 -0.0434 C 0 0 0
+ 0.7909 1.9894 0.6070 N 0 0 0
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+ 22 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+161697-02-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ -0.9693 -0.0137 -0.0013 C 0 0 0
+ -1.2452 -1.3996 -0.1298 C 0 0 0
+ 0.2989 0.4088 0.0346 N 0 0 0
+ -2.0353 0.8959 0.0924 C 0 0 0
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+ 18 33 1 0
+ 19 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-65-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ -0.0701 0.0000 0.0000 C 0 0 0
+ -0.5801 -1.4422 0.0297 C 0 0 0
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+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3366-61-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ -0.3834 0.1251 -0.2272 C 0 0 0
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+ 0.2283 1.3614 -0.4281 C 0 0 0
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+ -5.9971 -0.1984 0.3249 N 0 0 0
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+ 16 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+130536-39-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 20 1 V2000
+ 1.1296 -1.1859 0.3795 C 0 0 0
+ -0.2371 -0.5670 0.1863 C 0 0 0
+ 2.3395 -0.2357 0.3748 C 0 0 0
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+ 10 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+52214-84-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 2.7966 -1.2836 0.0391 C 0 0 0
+ 1.3080 -1.1600 -0.1607 C 0 0 0
+ 3.3935 0.1017 0.2954 C 0 0 0
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+ 16 31 1 0
+ 17 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+922-63-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ -0.1585 0.6062 0.1024 C 0 0 0
+ -1.0281 -0.4861 0.6695 C 0 0 0
+ 1.2499 0.3418 -0.1904 C 0 0 0
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+ 5 13 1 0
+ 5 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+99-08-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.3984 0.1399 0.0033 C 0 0 0
+ 0.5586 -0.8574 0.0029 C 0 0 0
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+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7576-88-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.2923 0.5624 -0.0043 C 0 0 0
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+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6373-74-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 46 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-03-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.4727 0.3886 -0.5237 C 0 0 0
+ -0.8809 0.0308 -0.0925 N 0 3 0
+ 1.4937 -0.2420 0.4254 C 0 0 0
+ -1.6738 0.9038 0.2118 O 0 0 0
+ -1.2133 -1.1397 -0.0382 O 0 5 0
+ 2.9074 0.1317 -0.0250 C 0 0 0
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+ 3 6 1 0
+ 1 7 1 0
+ 1 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+110-88-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ 0.6514 -1.1545 0.2862 C 0 0 0
+ -0.6856 -1.1609 -0.2148 O 0 0 0
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+ 4 6 1 0
+ 5 6 1 0
+ 1 7 1 0
+ 1 8 1 0
+ 4 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+37853-59-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 2.6633 0.2735 -0.0828 C 0 0 0
+ 3.2040 -0.8694 -0.6542 C 0 0 0
+ 3.4936 1.1944 0.5409 C 0 0 0
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+ -0.7583 0.1066 1.0272 C 0 0 0
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+ -4.8572 -0.9684 0.5910 C 0 0 0
+ -2.7631 -2.7562 1.3138 Br 0 0 0
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+ -7.2571 0.4800 0.0981 Br 0 0 0
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+ 9 25 1 0
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+ 11 28 1 0
+ 17 29 1 0
+ 19 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+39208-00-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 35 1 V2000
+ 1.4527 -0.3331 0.0068 C 0 0 0
+ 2.2650 -1.4736 0.0058 C 0 0 0
+ 2.0384 0.9388 0.0039 C 0 0 0
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+ 16 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+16354-55-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ -0.4332 -0.0739 -0.0660 C 0 0 0
+ 0.0394 -1.4552 0.0416 C 0 0 0
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+ 21 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+141-78-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.3195 -0.4821 0.0000 O 0 0 0
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+ 6 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2784-94-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 35 1 V2000
+ -0.9443 -0.1421 -0.2081 C 0 0 0
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+ -0.1435 1.4014 0.0000 H 0 0 0
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+ 18 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+150-69-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -1.0081 -0.5404 -0.2932 C 0 0 0
+ -0.3350 -1.6592 0.1795 C 0 0 0
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+ 13 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+86853-91-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 34 1 V2000
+ -0.2398 0.0360 -0.0011 C 0 0 0
+ -1.6365 0.3057 -0.0014 C 0 0 0
+ 0.6988 1.0505 0.0014 C 0 0 0
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+ 20 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+116374-64-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 50 52 1 V2000
+ -0.6319 -0.3819 -0.4075 C 0 0 0
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+ 28 48 1 0
+ 28 49 1 0
+ 28 50 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+122551-89-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ 0.0145 0.2957 -0.0040 C 0 0 0
+ -1.1913 -0.2684 0.0007 C 0 0 0
+ -0.1993 1.7913 -0.0128 C 0 0 0
+ 1.3402 -0.4209 0.0044 C 0 0 0
+ -2.2203 0.7764 -0.0044 C 0 0 0
+ -1.4982 -1.9770 0.0114 Cl 0 0 0
+ -1.6407 1.9913 -0.0124 O 0 0 0
+ 2.2742 0.0260 -1.4717 Cl 0 0 0
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+ 0.8499 1.8424 0.0000 H 0 0 0
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+ 3 7 1 0
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+ 4 9 1 0
+ 5 10 2 0
+ 5 7 1 0
+ 3 11 1 0
+ 3 12 1 0
+ 4 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97629-28-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -0.7855 0.2457 0.0158 C 0 0 0
+ -0.1948 -1.0086 -0.0568 C 0 0 0
+ 0.0031 1.3776 0.0821 C 0 0 0
+ -2.2603 0.3703 0.0159 N 0 3 0
+ 1.1891 -1.1252 -0.0622 C 0 0 0
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+ -2.8127 1.0670 -0.8166 O 0 0 0
+ -2.9216 -0.2239 0.8484 O 0 5 0
+ 1.9775 0.0064 0.0036 C 0 0 0
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+ 3.4792 -0.1201 -0.0022 C 0 0 0
+ -0.4396 2.3201 0.0000 H 0 0 0
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+ 13 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+129134-96-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 51 55 1 V2000
+ 0.2320 0.5976 0.2146 C 0 0 0
+ -0.9902 1.2679 0.2960 C 0 0 0
+ 1.4820 1.1875 -0.0063 C 0 0 0
+ 0.4221 -0.8474 0.3401 C 0 0 0
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+ 23 50 1 0
+ 23 51 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+619-15-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -1.4870 0.1049 -0.0059 C 0 0 0
+ -0.7437 -1.0562 0.0925 C 0 0 0
+ -0.8492 1.3272 -0.1104 C 0 0 0
+ -2.9657 0.0394 -0.0056 N 0 3 0
+ 0.6375 -0.9954 0.0864 C 0 0 0
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+ 3.3450 0.8034 0.9091 O 0 0 0
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+ -1.2200 -1.9740 0.0000 H 0 0 0
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+ 10 17 1 0
+ 10 18 1 0
+ 10 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+98033-25-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ 0.0355 -0.7446 0.0020 C 0 0 0
+ -1.1229 0.0597 0.0010 C 0 0 0
+ 1.3754 -0.1583 0.0014 C 0 0 0
+ -0.0923 -2.1483 -0.0024 C 0 0 0
+ -2.3813 -0.5554 0.0011 C 0 0 0
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+ -2.6135 1.6389 0.0005 C 0 0 0
+ 2.3031 -2.4210 0.0037 C 0 0 0
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+ -3.2348 3.0118 0.0001 C 0 0 0
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+ -4.6592 -0.7195 0.0000 H 0 0 0
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+ 19 33 1 0
+ 20 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+67-64-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ 0.0000 0.0235 -0.0015 C 0 0 0
+ -1.3051 0.7770 0.0005 C 0 0 0
+ 1.3051 0.7770 0.0005 C 0 0 0
+ 0.0000 -1.1841 0.0004 O 0 0 0
+ -0.7400 1.7558 0.0000 H 0 0 0
+ -2.2839 1.3421 0.0000 H 0 0 0
+ -1.8702 -0.2018 0.0000 H 0 0 0
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+ 0.7400 1.7558 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 2 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+115459-65-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 0.1863 -0.5554 -0.0300 C 0 0 0
+ 1.1630 -1.5458 0.0897 C 0 0 0
+ 0.5680 0.7842 -0.1303 C 0 0 0
+ -1.2441 -0.9233 -0.0567 C 0 0 0
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+ -1.5728 -2.0898 0.0257 O 0 0 0
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+ -3.5900 -0.3269 -0.1985 C 0 0 0
+ 4.3019 0.5016 0.0296 N 0 3 0
+ -4.4395 0.9382 -0.3357 C 0 0 1
+ 4.6317 1.6709 -0.0581 O 0 0 0
+ 5.1517 -0.3646 0.1345 O 0 5 0
+ -5.9210 0.5571 -0.3633 C 0 0 0
+ -5.2849 1.0706 0.8088 O 0 0 0
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+ -4.5086 -0.8030 0.0000 H 0 0 0
+ -3.2207 -1.2934 0.0000 H 0 0 0
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+ -6.0545 -0.4689 0.0000 H 0 0 0
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+ 15 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92-93-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -0.5682 0.0003 -0.0016 C 0 0 0
+ -2.0521 0.0005 -0.0020 C 0 0 0
+ 0.1311 1.1640 -0.3140 C 0 0 0
+ 0.1308 -1.1625 0.3169 C 0 0 0
+ -2.7513 -1.0943 -0.5055 C 0 0 0
+ -2.7514 1.0934 0.5066 C 0 0 0
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+ 1.5108 -1.1570 0.3156 C 0 0 0
+ -4.1317 -1.0890 -0.5029 C 0 0 0
+ -4.1314 1.0880 0.5042 C 0 0 0
+ 2.2002 -0.0001 -0.0010 C 0 0 0
+ -4.8206 0.0005 -0.0018 C 0 0 0
+ 3.6804 -0.0004 -0.0007 N 0 3 0
+ 4.2892 -1.0192 0.2731 O 0 0 0
+ 4.2896 1.0182 -0.2742 O 0 5 0
+ -0.3663 2.0477 0.0000 H 0 0 0
+ -0.3667 -2.0462 0.0000 H 0 0 0
+ -2.2657 -1.9846 0.0000 H 0 0 0
+ -2.2663 1.9839 0.0000 H 0 0 0
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+ 2.0135 -2.0377 0.0000 H 0 0 0
+ -4.6227 -1.9763 0.0000 H 0 0 0
+ -4.6220 1.9755 0.0000 H 0 0 0
+ -5.8347 0.0010 0.0000 H 0 0 0
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+ 4 17 1 0
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+ 6 19 1 0
+ 7 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 10 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2687-25-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 19 1 V2000
+ -0.0240 -0.7124 -0.0014 C 0 0 0
+ -1.2343 -0.0358 -0.0006 C 0 0 0
+ 1.1717 0.0056 -0.0009 C 0 0 0
+ -0.0023 -2.1124 0.0031 N 0 0 0
+ -1.2534 1.3468 0.0007 C 0 0 0
+ -2.5289 -0.8073 -0.0017 C 0 0 0
+ 1.1432 1.3920 0.0004 C 0 0 0
+ 2.3973 -0.6715 -0.0012 N 0 0 0
+ -0.0682 2.0585 0.0012 C 0 0 0
+ -0.8948 -2.6463 0.0000 H 0 0 0
+ 0.9063 -2.6184 0.0000 H 0 0 0
+ -2.1620 1.8528 0.0000 H 0 0 0
+ -3.0613 0.0861 0.0000 H 0 0 0
+ -3.4223 -1.3397 0.0000 H 0 0 0
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+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+106-43-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -2.0169 -0.0001 0.0018 C 0 0 0
+ -1.3261 -1.1973 0.0013 C 0 0 0
+ -1.3259 1.1975 0.0014 C 0 0 0
+ -3.5239 -0.0001 -0.0037 C 0 0 0
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+ -1.8450 -2.0954 0.0000 H 0 0 0
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+ -3.5239 1.0371 0.0000 H 0 0 0
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+ 6 7 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+10213-75-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 33 1 V2000
+ 1.1622 0.5758 -0.0873 C 0 0 0
+ -0.0982 -0.2246 -0.4212 C 0 0 0
+ 2.3728 -0.0755 -0.7591 C 0 0 0
+ 1.0058 2.0097 -0.5977 C 0 0 0
+ -1.2289 0.3837 0.2063 O 0 0 0
+ 3.3713 -0.5212 0.3110 C 0 0 0
+ 1.1949 2.9878 0.5635 C 0 0 0
+ -2.3684 -0.4055 -0.1413 C 0 0 0
+ 4.5304 -1.2678 -0.3524 C 0 0 0
+ -3.6200 0.1948 0.5021 C 0 0 0
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+ -4.7937 -0.6181 0.1441 C 0 0 0
+ -5.6996 -1.2455 -0.1323 N 0 0 0
+ 2.0185 1.1528 0.0000 H 0 0 0
+ -0.7346 -1.0377 0.0000 H 0 0 0
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+ -1.6435 -1.1407 0.0000 H 0 0 0
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+ 10 31 1 0
+ 11 32 1 0
+ 11 33 1 0
+ 11 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+75321-20-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ -0.5528 0.0427 -0.0037 C 0 0 0
+ -1.8567 0.0940 -0.0033 C 0 0 0
+ 0.2395 1.2867 -0.0220 C 0 0 0
+ 0.1466 -1.2546 0.0203 C 0 0 0
+ -2.5487 1.3965 -0.0212 C 0 0 0
+ -2.6559 -1.1443 0.0155 C 0 0 0
+ 1.7076 1.1615 -0.0208 C 0 0 0
+ -0.3713 2.4474 -0.0381 C 0 0 0
+ 1.4588 -1.2713 0.0199 C 0 0 0
+ -0.6454 -2.4958 0.0437 C 0 0 0
+ -1.8486 2.5056 -0.0377 C 0 0 0
+ -4.0221 1.3870 -0.0191 C 0 0 0
+ -1.9640 -2.4441 0.0327 C 0 0 0
+ -3.9655 -1.0578 0.0159 C 0 0 0
+ 2.2527 -0.0361 -0.0038 C 0 0 0
+ 2.4887 2.2685 -0.0376 N 0 3 0
+ 2.1007 -2.4644 0.0420 N 0 3 0
+ -4.6597 0.2360 -0.0018 C 0 0 0
+ 3.3978 2.3603 -0.8429 O 0 0 0
+ 2.2816 3.1719 0.7527 O 0 5 0
+ 2.8954 -2.7120 0.9311 O 0 0 0
+ 1.8829 -3.2893 -0.8273 O 0 5 0
+ 0.1709 3.3067 0.0000 H 0 0 0
+ -0.1745 -3.3962 0.0000 H 0 0 0
+ -2.3216 3.4049 0.0000 H 0 0 0
+ -4.5408 2.2608 0.0000 H 0 0 0
+ -2.5041 -3.3048 0.0000 H 0 0 0
+ -4.5157 -1.9121 0.0000 H 0 0 0
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+ -5.6758 0.2428 0.0000 H 0 0 0
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+ 8 23 1 0
+ 10 24 1 0
+ 11 25 1 0
+ 12 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+ 15 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+117-39-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ -2.3275 0.4384 0.0409 C 0 0 0
+ -1.7125 -0.8152 -0.1215 C 0 0 0
+ -1.4747 1.6352 0.1193 C 0 0 0
+ -3.7227 0.5331 0.1307 C 0 0 0
+ -0.3680 -0.8982 -0.2013 O 0 0 0
+ -2.4989 -1.9549 -0.1975 C 0 0 0
+ -0.0718 1.4446 0.0249 C 0 0 0
+ -1.9555 2.7483 0.2604 O 0 0 0
+ -4.4889 -0.6149 0.0585 C 0 0 0
+ -4.3170 1.7430 0.2879 O 0 0 0
+ 0.4244 0.1852 -0.1309 C 0 0 0
+ -3.8785 -1.8530 -0.1134 C 0 0 0
+ 0.7713 2.5109 0.0900 O 0 0 0
+ 1.8846 0.0042 -0.2268 C 0 0 0
+ -4.6410 -2.9736 -0.1891 O 0 0 0
+ 2.6036 -0.4835 0.8682 C 0 0 0
+ 2.5525 0.3146 -1.4147 C 0 0 0
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+ 3.9176 0.1448 -1.5023 C 0 0 0
+ 4.6319 -0.3341 -0.4129 C 0 0 0
+ 4.6745 -1.1250 1.8364 O 0 0 0
+ 5.9776 -0.4992 -0.5045 O 0 0 0
+ -2.0592 -2.8732 0.0000 H 0 0 0
+ -5.5049 -0.5485 0.0000 H 0 0 0
+ -4.7659 2.6569 0.0000 H 0 0 0
+ 1.4028 3.3096 0.0000 H 0 0 0
+ -5.2138 -3.8154 0.0000 H 0 0 0
+ 2.2459 -1.4368 0.0000 H 0 0 0
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+ 5.5186 -1.6943 0.0000 H 0 0 0
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+ 10 25 1 0
+ 13 26 1 0
+ 15 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 19 30 1 0
+ 21 31 1 0
+ 22 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75776-00-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 43 1 V2000
+ 0.8375 0.0016 -0.7682 C 0 0 0
+ 1.4305 -1.2069 -0.3515 C 0 0 0
+ 1.4378 1.2060 -0.3491 C 0 0 0
+ -0.2880 0.0057 -1.5634 N 0 0 0
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+ 0.8869 -2.4461 -0.7303 C 0 0 0
+ 2.5999 1.1599 0.4649 C 0 0 0
+ 0.9016 2.4491 -0.7256 C 0 0 0
+ -1.5588 0.0059 -0.9774 C 0 0 0
+ 3.1260 -0.0067 0.8353 N 0 0 0
+ 3.1761 -2.3857 0.8726 C 0 0 0
+ 1.4797 -3.5977 -0.3132 C 0 0 0
+ 3.1902 2.3721 0.8771 C 0 0 0
+ 1.5011 3.5965 -0.3064 C 0 0 0
+ -2.6934 0.0100 -1.7791 C 0 0 0
+ -1.6858 -0.0038 0.4056 C 0 0 0
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+ -3.9469 0.0098 -1.2010 C 0 0 0
+ -2.9397 -0.0040 0.9837 C 0 0 0
+ -4.0738 0.0054 0.1823 C 0 0 0
+ -5.3443 0.0057 0.7682 N 0 0 0
+ -5.4782 0.0011 2.2271 C 0 0 0
+ -0.2862 0.9587 0.0000 H 0 0 0
+ -0.0656 -2.4756 0.0000 H 0 0 0
+ -0.0507 2.4845 0.0000 H 0 0 0
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+ -2.6918 0.9630 0.0000 H 0 0 0
+ -1.6494 -0.9561 0.0000 H 0 0 0
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+ -3.9635 0.9626 0.0000 H 0 0 0
+ -2.9436 -0.9570 0.0000 H 0 0 0
+ -5.3605 0.9585 0.0000 H 0 0 0
+ -5.5109 0.9535 0.0000 H 0 0 0
+ -6.4306 -0.0316 0.0000 H 0 0 0
+ -5.4455 -0.9513 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 3 8 1 0
+ 4 9 1 0
+ 5 10 2 0
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+ 7 13 1 0
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+ 9 15 1 0
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+ 11 17 2 0
+ 13 18 2 0
+ 15 19 2 0
+ 16 20 1 0
+ 19 21 1 0
+ 21 22 1 0
+ 22 23 1 0
+ 7 10 1 0
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+ 14 18 1 0
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+ 17 33 1 0
+ 18 34 1 0
+ 19 35 1 0
+ 20 36 1 0
+ 22 37 1 0
+ 23 38 1 0
+ 23 39 1 0
+ 23 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1072-83-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.0306 0.0164 -0.0013 C 0 0 0
+ -1.3827 -0.0047 -0.0004 C 0 0 0
+ 0.8336 1.1440 -0.0001 C 0 0 0
+ 0.8633 -1.0824 0.0026 N 0 0 0
+ -2.1168 -1.3208 -0.0019 C 0 0 0
+ -2.0055 1.0379 0.0015 O 0 0 0
+ 2.1572 0.7007 -0.0016 C 0 0 0
+ 2.1427 -0.6556 0.0002 C 0 0 0
+ 0.5132 2.1293 0.0000 H 0 0 0
+ 0.5569 -2.0722 0.0000 H 0 0 0
+ -3.0217 -0.8161 0.0000 H 0 0 0
+ -2.6215 -2.2257 0.0000 H 0 0 0
+ -1.2119 -1.8255 0.0000 H 0 0 0
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+ 2.9801 -1.2658 0.0000 H 0 0 0
+ 1 2 1 0
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+ 2 5 1 0
+ 2 6 2 0
+ 3 7 1 0
+ 4 8 1 0
+ 7 8 2 0
+ 3 9 1 0
+ 4 10 1 0
+ 5 11 1 0
+ 5 12 1 0
+ 5 13 1 0
+ 7 14 1 0
+ 8 15 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+141511-31-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 42 1 V2000
+ -0.2748 -0.0510 -0.0029 C 0 0 0
+ -1.7417 -0.1300 -0.0022 C 0 0 0
+ 0.3463 1.2233 -0.0013 C 0 0 0
+ 0.4966 -1.2062 0.0005 C 0 0 0
+ -2.4975 1.0619 0.0002 C 0 0 0
+ -2.3957 -1.3635 -0.0033 C 0 0 0
+ 1.7391 1.3173 -0.0011 C 0 0 0
+ -0.4740 2.4312 0.0011 C 0 0 0
+ 1.8889 -1.1122 0.0003 C 0 0 0
+ -1.8202 2.3546 0.0014 C 0 0 0
+ -3.8966 0.9875 0.0010 C 0 0 0
+ -3.7717 -1.4042 -0.0021 C 0 0 0
+ 2.5103 0.1624 -0.0023 C 0 0 0
+ 2.7090 -2.3203 0.0045 C 0 0 0
+ -4.5135 -0.2299 -0.0005 C 0 0 0
+ 3.9772 0.2409 -0.0015 C 0 0 0
+ 4.0552 -2.2438 0.0048 C 0 0 0
+ -5.9920 -0.2997 0.0008 N 0 3 0
+ 4.7322 -0.9512 -0.0022 C 0 0 0
+ 4.6326 1.4739 0.0005 C 0 0 0
+ -6.5506 -1.3821 -0.0006 O 0 0 0
+ -6.6501 0.7252 0.0033 O 0 5 0
+ 6.1319 -0.8756 -0.0014 C 0 0 0
+ 5.9982 1.5157 0.0017 C 0 0 0
+ 6.7445 0.3440 0.0001 C 0 0 0
+ 0.0343 -2.1457 0.0000 H 0 0 0
+ -1.8427 -2.2527 0.0000 H 0 0 0
+ 2.2015 2.2568 0.0000 H 0 0 0
+ -0.0104 3.3701 0.0000 H 0 0 0
+ -2.3875 3.2347 0.0000 H 0 0 0
+ -4.4682 1.8648 0.0000 H 0 0 0
+ -4.2635 -2.3286 0.0000 H 0 0 0
+ 2.2452 -3.2591 0.0000 H 0 0 0
+ 4.6225 -3.1239 0.0000 H 0 0 0
+ 4.0796 2.3631 0.0000 H 0 0 0
+ 6.7054 -1.7517 0.0000 H 0 0 0
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+ 7.7903 0.3972 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
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+ 2 5 1 0
+ 2 6 2 0
+ 3 7 1 0
+ 3 8 1 0
+ 4 9 2 0
+ 5 10 1 0
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+ 11 31 1 0
+ 12 32 1 0
+ 14 33 1 0
+ 17 34 1 0
+ 20 35 1 0
+ 23 36 1 0
+ 24 37 1 0
+ 25 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+19473-49-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 18 1 V2000
+ -1.6729 -0.9095 -0.5905 C 0 0 1
+ -2.6415 0.0233 0.1392 C 0 0 0
+ -0.4823 -1.1866 0.2909 C 0 0 0
+ -2.3533 -2.1726 -0.9058 N 0 0 0
+ -3.8502 0.3047 -0.7557 C 0 0 0
+ 0.5956 -0.3889 0.2332 O 0 0 0
+ -0.4982 -2.1269 1.0496 O 0 0 0
+ -4.8043 1.2234 -0.0370 C 0 0 0
+ -4.5410 1.6181 1.0907 O 0 0 0
+ -5.8423 1.5747 -0.5812 O 0 0 0
+ 9.1840 0.6688 -0.1161 K 0 3 0
+ -1.2286 -0.0916 0.0000 H 0 0 0
+ -1.8074 0.4364 0.0000 H 0 0 0
+ -2.7488 0.9479 0.0000 H 0 0 0
+ -3.2837 -2.2000 0.0000 H 0 0 0
+ -1.8643 -2.9646 0.0000 H 0 0 0
+ -4.6842 -0.1085 0.0000 H 0 0 0
+ -3.7428 -0.6199 0.0000 H 0 0 0
+ 1.3438 0.1648 0.0000 H 0 0 0
+ -6.7239 1.8731 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
+ 3 7 2 0
+ 5 8 1 0
+ 8 9 2 0
+ 8 10 1 0
+ 1 12 1 0
+ 2 13 1 0
+ 2 14 1 0
+ 4 15 1 0
+ 4 16 1 0
+ 5 17 1 0
+ 5 18 1 0
+ 6 19 1 0
+ 10 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+146795-36-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ -1.0643 -0.2532 0.0714 C 0 0 0
+ -2.2204 0.6061 0.0177 C 0 0 0
+ 0.3000 0.2964 0.1207 C 0 0 0
+ -1.2938 -1.6135 0.0804 C 0 0 0
+ -3.4272 0.0083 -0.0249 C 0 0 0
+ 1.3599 -0.5347 0.1703 N 0 0 0
+ 0.4711 1.5007 0.1167 O 0 0 0
+ -3.0207 -1.7253 0.0181 S 0 0 0
+ -4.7652 0.6388 -0.0830 N 0 3 0
+ 2.6572 -0.0195 0.0842 C 0 0 0
+ -5.7650 -0.0561 -0.1167 O 0 0 0
+ -4.8664 1.8525 -0.0973 O 0 5 0
+ 3.7434 -0.8805 -0.0003 C 0 0 0
+ 2.8611 1.3543 0.0771 C 0 0 0
+ 5.0250 -0.3675 -0.0859 C 0 0 0
+ 4.1431 1.8614 -0.0086 C 0 0 0
+ 5.2241 1.0035 -0.0873 C 0 0 0
+ 6.0830 -1.2036 -0.1677 F 0 0 0
+ -2.1277 1.6373 0.0000 H 0 0 0
+ -0.6002 -2.3821 0.0000 H 0 0 0
+ 1.2119 -1.5594 0.0000 H 0 0 0
+ 3.5941 -1.9050 0.0000 H 0 0 0
+ 2.0500 1.9978 0.0000 H 0 0 0
+ 4.2948 2.8856 0.0000 H 0 0 0
+ 6.1864 1.3855 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 2 0
+ 3 6 1 0
+ 3 7 2 0
+ 4 8 1 0
+ 5 9 1 0
+ 6 10 1 0
+ 9 11 2 0
+ 9 12 1 0
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+ 14 16 1 0
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+ 15 18 1 0
+ 5 8 1 0
+ 16 17 2 0
+ 2 19 1 0
+ 4 20 1 0
+ 6 21 1 0
+ 13 22 1 0
+ 14 23 1 0
+ 16 24 1 0
+ 17 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5410-97-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ -0.4828 -0.6212 -0.0010 C 0 0 0
+ -1.9546 -0.5175 -0.0007 C 0 0 0
+ -0.0094 0.6985 -0.0003 C 0 0 0
+ 0.4111 -1.6862 0.0032 C 0 0 0
+ -2.2382 0.8552 0.0001 C 0 0 0
+ -2.9893 -1.4469 -0.0015 C 0 0 0
+ -1.0705 1.5350 0.0003 O 0 0 0
+ 1.3612 0.9266 0.0000 C 0 0 0
+ 1.7685 -1.4402 0.0015 C 0 0 0
+ -3.5638 1.2733 0.0010 C 0 0 0
+ -4.2984 -1.0132 -0.0015 C 0 0 0
+ 2.2392 -0.1372 -0.0003 C 0 0 0
+ -4.5819 0.3434 0.0010 C 0 0 0
+ 3.6977 0.1157 -0.0004 N 0 3 0
+ 4.4779 -0.8196 -0.0007 O 0 0 0
+ 4.1176 1.2590 -0.0002 O 0 5 0
+ 0.0580 -2.6636 0.0000 H 0 0 0
+ -2.7768 -2.4642 0.0000 H 0 0 0
+ 1.7253 1.9000 0.0000 H 0 0 0
+ 2.4394 -2.2339 0.0000 H 0 0 0
+ -3.7879 2.2881 0.0000 H 0 0 0
+ -5.0739 -1.7050 0.0000 H 0 0 0
+ -5.5709 0.6627 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 2 0
+ 4 9 1 0
+ 5 10 1 0
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+ 8 12 1 0
+ 10 13 2 0
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+ 14 15 2 0
+ 14 16 1 0
+ 5 7 1 0
+ 9 12 2 0
+ 11 13 1 0
+ 4 17 1 0
+ 6 18 1 0
+ 8 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 11 22 1 0
+ 13 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+104-83-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.9676 0.0032 -0.6013 C 0 0 0
+ -0.2924 -1.1951 -0.4604 C 0 0 0
+ -0.2913 1.1996 -0.4539 C 0 0 0
+ -2.4401 0.0048 -0.9218 C 0 0 0
+ 1.0591 -1.1973 -0.1722 C 0 0 0
+ 1.0606 1.1987 -0.1655 C 0 0 0
+ -3.3889 -0.0030 0.6114 Cl 0 0 0
+ 1.7367 0.0001 -0.0245 C 0 0 0
+ 3.4346 -0.0018 0.3371 Cl 0 0 0
+ -0.8136 -2.0853 0.0000 H 0 0 0
+ -0.8109 2.0908 0.0000 H 0 0 0
+ -1.9261 0.8992 0.0000 H 0 0 0
+ -2.9605 0.8955 0.0000 H 0 0 0
+ 1.5780 -2.0889 0.0000 H 0 0 0
+ 1.5812 2.0893 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 2 0
+ 3 6 1 0
+ 4 7 1 0
+ 5 8 1 0
+ 8 9 1 0
+ 6 8 2 0
+ 2 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+135-73-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 1.8043 0.4336 -0.0929 C 0 0 0
+ 2.6664 -0.7710 0.1839 C 0 0 0
+ 2.3189 1.5033 -0.3417 O 0 0 0
+ 0.3398 0.3109 -0.0673 C 0 0 0
+ 4.5616 -0.2626 0.0617 Br 0 0 0
+ -0.4622 1.4293 -0.3243 C 0 0 0
+ -0.2554 -0.9260 0.2084 C 0 0 0
+ -1.8329 1.3090 -0.2991 C 0 0 0
+ -1.6160 -1.0406 0.2323 C 0 0 0
+ -2.4184 0.0737 -0.0177 C 0 0 0
+ -3.8948 -0.0565 0.0096 C 0 0 0
+ -4.5073 -1.1900 -0.5229 C 0 0 0
+ -4.6760 0.9518 0.5731 C 0 0 0
+ -5.8823 -1.3055 -0.4947 C 0 0 0
+ -6.0497 0.8252 0.5956 C 0 0 0
+ -6.6524 -0.2995 0.0605 C 0 0 0
+ 1.7633 -1.2661 0.0000 H 0 0 0
+ 3.0501 -1.7267 0.0000 H 0 0 0
+ -0.0323 2.3652 0.0000 H 0 0 0
+ 0.3288 -1.7741 0.0000 H 0 0 0
+ -2.4211 2.1544 0.0000 H 0 0 0
+ -2.0466 -1.9761 0.0000 H 0 0 0
+ -3.9433 -2.0517 0.0000 H 0 0 0
+ -4.2656 1.8964 0.0000 H 0 0 0
+ -6.2992 -2.2472 0.0000 H 0 0 0
+ -6.6187 1.6836 0.0000 H 0 0 0
+ -7.6789 -0.3825 0.0000 H 0 0 0
+ 2 1 1 0
+ 3 1 2 0
+ 4 1 1 0
+ 5 2 1 0
+ 6 4 2 0
+ 7 4 1 0
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+ 13 11 1 0
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+ 15 13 2 0
+ 16 14 2 0
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+ 15 16 1 0
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+ 7 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 12 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 15 26 1 0
+ 16 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+541-59-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ 1.0991 -0.1118 -0.0018 C 0 0 0
+ 0.0000 -0.8873 -0.0012 N 0 0 0
+ 0.6716 1.3048 -0.0006 C 0 0 0
+ 2.2470 -0.5070 0.0015 O 0 0 0
+ -1.0991 -0.1118 0.0002 C 0 0 0
+ -0.6716 1.3048 0.0006 C 0 0 0
+ -2.2470 -0.5070 0.0006 O 0 0 0
+ 0.0000 -1.8962 0.0000 H 0 0 0
+ 1.2732 2.1147 0.0000 H 0 0 0
+ -1.2732 2.1147 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 3 6 2 0
+ 5 7 2 0
+ 5 6 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 6 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2832-40-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ 2.8406 0.2319 -0.0241 C 0 0 0
+ 1.5006 0.4784 0.0588 N 0 0 0
+ 3.7462 1.2941 -0.1629 C 0 0 0
+ 3.3191 -1.0802 0.0345 C 0 0 0
+ 0.6713 -0.5014 0.1864 N 0 0 0
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+ 4.6734 -1.3218 -0.0494 C 0 0 0
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+ 5.5634 -0.2699 -0.1917 C 0 0 0
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+ -1.5699 -1.3156 0.4076 C 0 0 0
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+ -2.4968 1.3042 0.3066 C 0 0 0
+ -3.3901 0.2457 0.4387 C 0 0 0
+ -4.7607 0.4979 0.5236 N 0 0 0
+ -5.6117 -0.1102 -0.3265 C 0 0 0
+ -7.0991 0.0562 -0.1511 C 0 0 0
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+ 14 30 1 0
+ 15 31 1 0
+ 17 32 1 0
+ 19 33 1 0
+ 19 34 1 0
+ 19 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+35282-68-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
+ -2.4152 -0.4110 -0.0017 C 0 0 0
+ -3.4001 0.5801 -0.0008 C 0 0 0
+ -1.0926 -0.0651 -0.0007 N 0 0 0
+ -2.7888 -1.7578 0.0021 C 0 0 0
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+ 18 31 1 0
+ 18 32 1 0
+ 18 33 1 0
+ 19 34 1 0
+ 19 35 1 0
+ 19 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6271-79-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 0.6907 -0.2699 0.3366 C 0 0 0
+ -0.6907 0.2701 0.3364 C 0 0 0
+ 1.7540 0.5329 -0.0733 C 0 0 0
+ 0.9284 -1.5794 0.7523 C 0 0 0
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+ -4.9037 -0.5048 -1.4021 O 0 5 0
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+ 5 23 1 0
+ 6 24 1 0
+ 8 25 1 0
+ 10 26 1 0
+ 15 27 1 0
+ 15 28 1 0
+ 18 29 1 0
+ 18 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+329-65-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ -0.1677 0.2199 -0.4627 C 0 0 0
+ 0.5753 -0.8660 -0.0387 C 0 0 0
+ 0.4310 1.4580 -0.6045 C 0 0 0
+ -1.6320 0.0525 -0.7769 C 0 0 2
+ 1.9231 -0.7151 0.2451 C 0 0 0
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+ -3.8843 0.1421 0.1804 N 0 0 0
+ 3.8483 0.6843 0.3797 O 0 0 0
+ -4.6157 0.3971 1.4286 C 0 0 0
+ 0.1533 -1.7871 0.0000 H 0 0 0
+ -0.1564 2.2834 0.0000 H 0 0 0
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+ 13 25 1 0
+ 13 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+118-55-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 1.6567 -0.1794 0.0363 C 0 0 0
+ 0.2289 0.1766 0.1202 C 0 0 0
+ 2.6325 0.8260 -0.0132 C 0 0 0
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+ -4.3362 -1.0926 0.0430 C 0 0 0
+ -3.7370 1.2150 -0.1976 C 0 0 0
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+ 15 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+920-37-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 6 1 V2000
+ -0.0500 0.4887 -0.0018 C 0 0 0
+ -1.3381 -0.1369 -0.0005 C 0 0 0
+ 0.0451 1.8167 0.0009 C 0 0 0
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+ 0.9773 2.2694 0.0000 H 0 0 0
+ -0.8130 2.3976 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 3 0
+ 3 6 1 0
+ 3 7 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+22996-17-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -0.1364 0.5053 -0.0124 C 0 0 0
+ -0.2516 -0.8721 0.0363 C 0 0 0
+ 1.1118 1.0942 -0.0554 C 0 0 0
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+ 0.8818 -1.6640 0.0421 C 0 0 0
+ -1.6155 -1.5113 0.0836 C 0 0 0
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+ 6 15 1 0
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+ 10 17 1 0
+ 11 18 1 0
+ 12 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55691-69-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ 0.6602 0.0642 0.0049 C 0 0 0
+ -0.7977 0.0732 0.0053 C 0 0 0
+ 1.4306 1.1010 0.0653 C 0 0 0
+ 1.4417 -1.1692 -0.0731 C 0 0 0
+ -1.3981 1.2371 0.0727 C 0 0 0
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+ -0.5640 2.4572 0.1434 C 0 0 0
+ -2.7505 1.3206 0.0770 N 0 3 0
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+ -2.8071 -1.3435 -0.0767 N 0 3 0
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+ -3.4590 -0.7522 -0.9187 O 0 5 0
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+ 13 26 1 0
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+ 21 29 1 0
+ 22 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+484-47-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 42 1 V2000
+ 0.3262 0.7184 0.0203 C 0 0 0
+ 0.2830 -0.6655 -0.0093 C 0 0 0
+ 1.5351 1.5652 0.0361 C 0 0 0
+ -0.9806 1.1478 0.0262 N 0 0 0
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+ -1.0078 -1.0344 -0.0155 N 0 0 0
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+ 1.5410 -2.6216 0.8878 C 0 0 0
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+ -3.2490 0.0329 -0.0035 C 0 0 0
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+ -5.7688 -1.7686 0.0000 H 0 0 0
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+ 21 37 1 0
+ 22 38 1 0
+ 23 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1609-47-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 1.1672 -0.0971 -0.0007 C 0 0 0
+ 0.0000 0.5768 0.0002 O 0 0 0
+ 2.3321 0.5754 0.0001 O 0 0 0
+ 1.1672 -1.3112 0.0029 O 0 0 0
+ -1.1672 -0.0971 -0.0006 C 0 0 0
+ 3.5896 -0.1506 -0.0008 C 0 0 0
+ -2.3321 0.5754 0.0002 O 0 0 0
+ -1.1672 -1.3112 -0.0021 O 0 0 0
+ 4.7525 0.8437 0.0004 C 0 0 0
+ -3.5896 -0.1506 -0.0006 C 0 0 0
+ -4.7525 0.8437 0.0006 C 0 0 0
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+ 11 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1068-57-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ 0.4940 0.0108 -0.0014 C 0 0 0
+ -0.6670 0.6953 0.0009 N 0 0 0
+ 1.8059 0.7525 0.0001 C 0 0 0
+ 0.4830 -1.2019 0.0005 O 0 0 0
+ -1.8562 0.0230 -0.0004 N 0 0 0
+ -0.6578 1.7129 0.0000 H 0 0 0
+ 2.3068 -0.1334 0.0000 H 0 0 0
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+ -2.7329 0.5398 0.0000 H 0 0 0
+ -1.8654 -0.9947 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 3 9 1 0
+ 5 10 1 0
+ 5 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78-96-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.4844 0.0806 -0.3540 C 0 0 0
+ -0.7425 0.7454 0.2736 C 0 0 0
+ 1.7416 0.8621 0.0326 C 0 0 0
+ 0.5936 -1.2627 0.1213 O 0 0 0
+ -1.9496 -0.0050 -0.0976 N 0 0 0
+ -0.4005 -0.4962 0.0000 H 0 0 0
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+ -2.8811 0.4931 0.0000 H 0 0 0
+ -1.9152 -1.0607 0.0000 H 0 0 0
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+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 5 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97-84-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 29 1 V2000
+ 1.2127 -0.5705 -0.1034 C 0 0 0
+ -0.1237 -0.2786 0.5820 C 0 0 0
+ 2.1825 0.4751 0.2490 N 0 0 0
+ 1.7377 -1.9305 0.3611 C 0 0 0
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+ -3.5902 -0.3587 -0.7826 C 0 0 0
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+ -3.5659 1.2584 0.0000 H 0 0 0
+ -3.7693 0.6515 0.0000 H 0 0 0
+ -4.6004 -0.5378 0.0000 H 0 0 0
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+ 7 23 1 0
+ 7 24 1 0
+ 9 25 1 0
+ 9 26 1 0
+ 9 27 1 0
+ 10 28 1 0
+ 10 29 1 0
+ 10 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+527-17-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ -1.2792 0.6700 0.0014 C 0 0 0
+ -1.2792 -0.6701 0.0007 C 0 0 0
+ 0.0000 1.4086 0.0009 C 0 0 0
+ -2.5843 1.4235 -0.0037 C 0 0 0
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+ -3.5437 1.9774 0.0000 H 0 0 0
+ -3.1382 0.4641 0.0000 H 0 0 0
+ -3.1382 -0.4642 0.0000 H 0 0 0
+ -3.5437 -1.9775 0.0000 H 0 0 0
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+ 6 17 1 0
+ 6 18 1 0
+ 11 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1025-15-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 33 1 V2000
+ 1.1358 -0.8250 0.3419 N 0 0 0
+ 0.0306 -1.4390 -0.1251 C 0 0 0
+ 1.1078 0.4935 0.6194 C 0 0 0
+ 2.3658 -1.5922 0.5535 C 0 0 0
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+ 0.0560 -2.6277 -0.3758 O 0 0 0
+ -0.0254 1.1981 0.4301 N 0 0 0
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+ -2.3039 -1.4017 -0.8220 C 0 0 0
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+ -2.1526 1.2192 -0.2064 O 0 0 0
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+ -4.3456 -1.4982 0.5135 C 0 0 0
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+ 15 28 1 0
+ 16 29 1 0
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+ 17 31 1 0
+ 18 32 1 0
+ 18 33 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+98601-00-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 40 1 V2000
+ -0.8409 -0.2846 0.0845 C 0 0 0
+ -2.2727 -0.5985 0.0369 C 0 0 0
+ -0.4383 1.0690 0.0058 C 0 0 0
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+ -4.5679 0.1739 -0.1311 C 0 0 0
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+ 3.7427 0.8409 1.5825 O 0 0 0
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+ 21 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6052-68-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 3.4622 0.5763 0.0613 C 0 0 0
+ 4.2621 0.0387 -0.6673 O 0 0 0
+ 3.7482 1.7679 0.6091 O 0 0 0
+ 2.1407 -0.0880 0.3501 C 0 0 0
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+ 0.9584 -2.1427 0.2062 C 0 0 0
+ -1.6560 0.4774 -0.0589 C 0 0 0
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+ -2.2456 1.7379 -0.1981 C 0 0 0
+ -1.5943 -1.7528 0.1956 N 0 0 0
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+ -3.6175 1.7870 -0.1927 C 0 0 0
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+ 15 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+67730-10-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ 0.9399 -0.4206 -0.0012 N 0 0 0
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+ 1.5425 0.8142 -0.0005 C 0 0 0
+ 1.6953 -1.5591 0.0027 C 0 0 0
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+ 14 21 1 0
+ 14 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78468-34-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ -1.1109 0.1122 0.0037 C 0 0 0
+ -0.4657 -1.1086 0.0031 C 0 0 0
+ -0.3767 1.2843 0.0027 C 0 0 0
+ -2.5900 0.1665 -0.0006 N 0 3 0
+ 0.9228 -1.1586 0.0014 C 0 0 0
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+ -3.1599 1.2429 -0.0001 O 0 0 0
+ -3.2373 -0.8653 -0.0048 O 0 5 0
+ 1.6570 0.0203 0.0004 C 0 0 0
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+ 10 16 1 0
+ 10 17 1 0
+ 11 18 1 0
+ 11 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+42286-46-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ -0.0766 0.2007 -0.0020 C 0 0 0
+ -1.4012 0.6925 -0.0014 C 0 0 0
+ 0.9974 1.1064 -0.0003 C 0 0 0
+ 0.1953 -1.2380 0.0015 C 0 0 0
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+ 21 31 1 0
+ 22 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2945-96-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 59 61 1 V2000
+ 2.5407 -1.8098 0.2323 C 0 0 0
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+ -1.4994 -1.3998 0.5302 C 0 0 0
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+ -1.3879 2.9311 -1.1723 C 0 0 0
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+ -5.3439 1.2338 -0.0535 N 0 0 0
+ -6.6951 1.3913 0.0402 C 0 0 0
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+ -7.4905 0.3501 0.5329 C 0 0 0
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+ 13 59 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+110-58-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 0.7262 -0.4021 0.0000 C 0 0 0
+ -0.5760 0.4010 0.0000 C 0 0 0
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+ 6 18 1 0
+ 6 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2479-46-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 40 1 V2000
+ 0.8522 0.3662 0.9039 C 0 0 0
+ -0.0462 0.0066 -0.0895 C 0 0 0
+ 1.6803 1.4277 0.7199 O 0 0 0
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+ 22 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+191-26-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 39 1 V2000
+ 0.5273 -0.4643 -0.0023 C 0 0 0
+ -0.5272 0.4638 -0.0015 C 0 0 0
+ 1.8551 -0.0113 -0.0010 C 0 0 0
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+ 22 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+103393-71-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 32 1 V2000
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+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78-11-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
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+ 5 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+551-92-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ 0.3079 0.3085 -0.0533 C 0 0 0
+ -0.7085 -0.5960 0.0968 N 0 0 0
+ -0.2662 1.5132 -0.2341 C 0 0 0
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+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+89459-43-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 45 1 V2000
+ -0.9702 0.5209 0.0119 C 0 0 0
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+ 23 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+89213-87-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+417420 1 V2000
+ 3.8538 -7.6757 5.0593 C 0 0 1
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+74494-65-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 50 1 V2000
+ -0.7353 0.0535 -0.1233 C 0 0 0
+ -2.0160 -0.4154 0.1515 C 0 0 0
+ -0.5345 1.4429 -0.1520 C 0 0 0
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+ -2.9069 -2.3756 -1.0889 C 0 0 0
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+ -4.4511 -2.3898 -1.1047 C 0 0 0
+ -2.6624 4.2905 0.1914 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+67274-52-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ 2.2562 -0.3447 0.3492 N 0 0 0
+ 0.8661 -0.2299 0.2372 C 0 0 0
+ 3.0590 0.3700 -0.4640 C 0 0 0
+ 2.8194 -1.2072 1.3206 O 0 0 0
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+ -1.2619 -1.1989 -0.2942 C 0 0 0
+ -1.1331 1.0781 0.4428 C 0 0 0
+ -1.8826 -0.0033 0.0168 C 0 0 0
+ -3.3531 0.1179 -0.1011 N 0 3 0
+ -3.9013 1.1706 0.1725 O 0 0 0
+ -4.0150 -0.8350 -0.4718 O 0 5 0
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+ 10 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+118-91-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ 0.0796 0.6210 0.0027 C 0 0 0
+ 0.4974 -0.7126 0.0006 C 0 0 0
+ 1.0309 1.6438 0.0022 C 0 0 0
+ -1.3603 0.9472 -0.0006 C 0 0 0
+ 1.8465 -1.0096 -0.0021 C 0 0 0
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+ 8 14 1 0
+ 10 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+108-94-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.9494 -0.0001 0.1277 C 0 0 0
+ -0.2203 -1.2987 0.3928 C 0 0 0
+ -0.2206 1.2986 0.3928 C 0 0 0
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+ 7 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+61477-96-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 63 66 1 V2000
+ -3.9145 -0.6471 1.6454 C 0 0 1
+ -4.5612 -1.4153 0.5720 N 0 0 0
+ -2.6018 -1.3858 1.4171 C 0 0 1
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+ 36 63 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+105467-77-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 43 1 V2000
+ -1.1740 0.1873 -0.0014 C 0 0 0
+ -2.4658 -0.5133 0.0052 C 0 0 0
+ -1.1533 1.6066 -0.0043 C 0 0 0
+ 0.0149 -0.5327 0.0012 C 0 0 0
+ -3.6591 0.2391 0.0059 C 0 0 0
+ -2.5285 -1.9079 0.0111 C 0 0 0
+ -0.0064 2.2768 -0.0081 N 0 0 0
+ -2.4171 2.3437 -0.0037 C 0 0 0
+ 1.2171 0.1876 -0.0037 C 0 0 0
+ -3.5989 1.6976 0.0010 C 0 0 0
+ -4.8916 -0.4267 0.0118 C 0 0 0
+ -3.7543 -2.5344 0.0173 C 0 0 0
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+ 1 2 1 0
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+ 22 38 1 0
+ 22 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2150-54-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 84 89 1 V2000
+ 6.7057 -1.7918 0.1569 O 0 0 0
+ 7.4982 -0.7095 -0.0379 C 0 0 0
+ 8.8982 -0.8391 -0.0074 C 0 0 0
+ 6.9333 0.5447 -0.2766 C 0 0 0
+ 9.7104 0.3037 -0.2137 C 0 0 0
+ 9.5082 -2.0887 0.2247 C 0 0 0
+ 5.5792 0.6821 -0.3131 N 0 0 0
+ 7.7571 1.6683 -0.4793 C 0 0 0
+ 9.1082 1.5558 -0.4468 C 0 0 0
+ 11.1076 0.1705 -0.1831 C 0 0 0
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+ 58 84 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+613-50-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ -0.9761 0.5863 -0.0028 C 0 0 0
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+ 10 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2426-07-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -3.1221 -0.2961 -0.4480 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1330-78-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 49 1 V2000
+ 0.0819 -1.3720 -0.0994 P 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+83-72-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
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+ 13 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64808-48-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 31 1 V2000
+ -3.2920 0.5991 0.3926 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+628-02-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 0.7328 -0.7637 0.0000 C 0 0 0
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+ 8 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7381-01-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 47 1 V2000
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+ 17 41 1 0
+ 18 42 1 0
+ 18 43 1 0
+ 19 44 1 0
+ 19 45 1 0
+ 20 46 1 0
+ 20 47 1 0
+ 20 48 1 0
+ 14 49 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+97-18-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 1.2673 1.1748 -0.1405 C 0 0 0
+ -0.2423 2.0776 -0.2443 S 0 0 0
+ 1.6847 0.3864 -1.2113 C 0 0 0
+ 2.0464 1.2515 1.0055 C 0 0 0
+ -1.3967 0.7773 0.0407 C 0 0 0
+ 2.8727 -0.3211 -1.1247 C 0 0 0
+ 0.9276 0.3122 -2.3391 O 0 0 0
+ 3.2313 0.5422 1.0846 C 0 0 0
+ -2.7617 1.0086 -0.1156 C 0 0 0
+ -0.9480 -0.4818 0.4159 C 0 0 0
+ 3.6426 -0.2439 0.0231 C 0 0 0
+ 3.3962 -1.3042 -2.4563 Cl 0 0 0
+ 4.2047 0.6392 2.5187 Cl 0 0 0
+ -3.6654 -0.0177 0.1093 C 0 0 0
+ -3.2064 2.2393 -0.4876 O 0 0 0
+ -1.8558 -1.5009 0.6385 C 0 0 0
+ -3.2117 -1.2690 0.4882 C 0 0 0
+ -5.3671 0.2667 -0.0838 Cl 0 0 0
+ -1.2930 -3.0749 1.1070 Cl 0 0 0
+ 2.2681 2.2400 0.0000 H 0 0 0
+ -0.0806 0.2134 0.0000 H 0 0 0
+ 0.0463 -0.6758 0.0000 H 0 0 0
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+ 8 11 2 0
+ 16 17 1 0
+ 4 20 1 0
+ 7 21 1 0
+ 10 22 1 0
+ 11 23 1 0
+ 15 24 1 0
+ 17 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1163-05-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ 1.1944 0.0324 0.0038 C 0 0 0
+ 1.1627 -1.3844 -0.0004 C 0 0 0
+ 2.4880 0.7237 0.0025 C 0 0 0
+ -0.0006 0.7491 0.0032 C 0 0 0
+ -0.0010 -2.0293 0.0010 N 0 3 0
+ 2.3759 -2.1181 -0.0057 C 0 0 0
+ 3.6712 -0.0483 -0.0028 C 0 0 0
+ 2.5718 2.1165 0.0060 C 0 0 0
+ -1.1956 0.0332 -0.0015 C 0 0 0
+ -1.1643 -1.3840 0.0064 C 0 0 0
+ -0.0013 -3.4453 -0.0028 O 0 5 0
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+ -3.5770 -1.5030 0.0136 C 0 0 0
+ -4.9136 0.6000 -0.0094 C 0 0 0
+ -3.7996 2.7212 0.0006 C 0 0 0
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+ -2.3410 -3.1632 0.0000 H 0 0 0
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+ -1.7020 2.6973 0.0000 H 0 0 0
+ -4.4517 -2.0777 0.0000 H 0 0 0
+ -5.7982 0.0406 0.0000 H 0 0 0
+ -3.8617 3.7659 0.0000 H 0 0 0
+ -5.8935 2.4466 0.0000 H 0 0 0
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+ 14 29 1 0
+ 16 30 1 0
+ 17 31 1 0
+ 19 32 1 0
+ 20 33 1 0
+ 21 34 1 0
+ 22 35 1 0
+ 23 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+115609-71-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ 0.7956 -0.5545 0.0016 C 0 0 0
+ -0.6640 -0.6155 0.0011 C 0 0 0
+ 1.4154 0.6978 0.0010 C 0 0 0
+ 1.7720 -1.4904 -0.0027 N 0 0 0
+ -1.3960 0.5982 0.0000 C 0 0 0
+ -1.3116 -1.7795 0.0012 N 0 0 0
+ 2.7775 0.4514 0.0017 N 0 0 0
+ 0.6492 1.8661 0.0006 C 0 0 0
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+ -0.7071 1.8259 -0.0010 C 0 0 0
+ -2.7325 0.5582 -0.0005 N 0 0 0
+ -2.6273 -1.7939 0.0003 C 0 0 0
+ 3.8423 1.4577 0.0014 C 0 0 0
+ 4.1604 -1.5531 -0.0023 N 0 0 0
+ -1.4878 3.1150 -0.0022 C 0 0 0
+ -3.3503 -0.6022 0.0001 C 0 0 0
+ -4.8567 -0.6444 0.0000 C 0 0 0
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+ -3.1316 -2.7013 0.0000 H 0 0 0
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+ -0.5998 3.6528 0.0000 H 0 0 0
+ -2.0256 4.0030 0.0000 H 0 0 0
+ -2.3758 2.5772 0.0000 H 0 0 0
+ -4.8858 0.3933 0.0000 H 0 0 0
+ -5.8944 -0.6735 0.0000 H 0 0 0
+ -4.8276 -1.6821 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
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+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 4 9 2 0
+ 5 10 1 0
+ 5 11 1 0
+ 6 12 2 0
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+ 10 15 1 0
+ 11 16 2 0
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+ 12 19 1 0
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+ 13 21 1 0
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+ 14 23 1 0
+ 14 24 1 0
+ 15 25 1 0
+ 15 26 1 0
+ 15 27 1 0
+ 17 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+56-57-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.0115 -0.4494 -0.0184 C 0 0 0
+ -1.3405 -0.0252 -0.0085 C 0 0 0
+ 1.0311 0.5193 0.0312 C 0 0 0
+ 0.3081 -1.8206 -0.0829 C 0 0 0
+ -1.6280 1.2799 0.0469 N 0 3 0
+ -2.3604 -0.9916 -0.0581 C 0 0 0
+ 0.6685 1.8351 0.0871 C 0 0 0
+ 2.4574 0.1232 0.0227 N 0 3 0
+ -0.7067 -2.7266 -0.1353 C 0 0 0
+ -0.6795 2.1853 0.0929 C 0 0 0
+ -2.9825 1.6925 0.0558 O 0 5 0
+ -2.0371 -2.3121 -0.1144 C 0 0 0
+ 2.8418 -0.7841 0.7385 O 0 0 0
+ 3.2465 0.7047 -0.7003 O 0 5 0
+ 1.3014 -2.1437 0.0000 H 0 0 0
+ -3.3625 -0.6968 0.0000 H 0 0 0
+ 1.4017 2.5791 0.0000 H 0 0 0
+ -0.4855 -3.7475 0.0000 H 0 0 0
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+ -2.7982 -3.0275 0.0000 H 0 0 0
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+ 2 5 2 0
+ 2 6 1 0
+ 3 7 1 0
+ 3 8 1 0
+ 4 9 2 0
+ 5 10 1 0
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+ 8 13 2 0
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+ 7 10 2 0
+ 9 12 1 0
+ 4 15 1 0
+ 6 16 1 0
+ 7 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+93673-37-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ 0.0903 0.2439 0.1310 C 0 0 0
+ -0.4573 -1.0637 -0.0197 C 0 0 0
+ 1.5465 0.3730 0.2057 C 0 0 0
+ -0.7151 1.3869 0.2024 C 0 0 0
+ -1.8605 -1.2224 -0.0917 C 0 0 0
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+ -2.1032 1.2415 0.1255 C 0 0 0
+ -2.6116 -0.0547 -0.0094 C 0 0 0
+ -2.8174 -2.3118 -0.2342 C 0 0 0
+ 1.7521 -2.0151 -0.0215 C 0 0 0
+ 3.8343 -0.6243 0.2106 C 0 0 1
+ 3.4685 1.8361 0.0494 C 0 0 0
+ -3.0406 2.2915 0.1821 C 0 0 0
+ -4.0256 -0.3631 -0.0962 C 0 0 0
+ -4.0869 -1.8150 -0.2376 C 0 0 0
+ 4.2725 0.6738 -0.4641 C 0 0 2
+ 4.2370 -0.6081 1.5816 O 0 0 0
+ -4.3753 2.0085 0.0954 C 0 0 0
+ -4.8921 0.7198 -0.0277 C 0 0 0
+ 4.0951 0.5595 -1.8774 O 0 0 0
+ -0.2828 2.3388 0.0000 H 0 0 0
+ -0.0052 -3.1312 0.0000 H 0 0 0
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+ -2.7152 3.2851 0.0000 H 0 0 0
+ -4.9627 -2.3860 0.0000 H 0 0 0
+ 5.3078 0.8195 0.0000 H 0 0 0
+ 5.2817 -0.5661 0.0000 H 0 0 0
+ -5.0482 2.8087 0.0000 H 0 0 0
+ -5.9264 0.5669 0.0000 H 0 0 0
+ 3.2162 -0.0068 0.0000 H 0 0 0
+ 1 2 2 0
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+ 2 6 1 0
+ 3 7 2 0
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+ 5 10 2 0
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+ 14 29 1 0
+ 15 30 1 0
+ 17 31 1 0
+ 18 32 1 0
+ 19 33 1 0
+ 20 34 1 0
+ 21 35 1 0
+ 22 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5131-58-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.4737 0.2475 0.0341 C 0 0 0
+ 0.1736 -0.9723 -0.1210 C 0 0 0
+ 0.2619 1.4079 0.1813 C 0 0 0
+ -1.9526 0.3046 0.0353 N 0 3 0
+ 1.5605 -1.0242 -0.1279 C 0 0 0
+ -0.5707 -2.1448 -0.2693 N 0 0 0
+ 1.6424 1.3597 0.1749 C 0 0 0
+ -2.5347 1.0307 -0.7504 O 0 0 0
+ -2.5876 -0.3745 0.8222 O 0 5 0
+ 2.2961 0.1429 0.0202 C 0 0 0
+ 3.6920 0.0951 0.0134 N 0 0 0
+ -0.2215 2.3242 0.0000 H 0 0 0
+ 2.0439 -1.9404 0.0000 H 0 0 0
+ -1.6057 -2.1013 0.0000 H 0 0 0
+ -0.0909 -3.0629 0.0000 H 0 0 0
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+ 4.2404 0.9740 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
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+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 4 8 2 0
+ 4 9 1 0
+ 5 10 2 0
+ 10 11 1 0
+ 7 10 1 0
+ 3 12 1 0
+ 5 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+ 7 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+116-29-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 26 1 V2000
+ 0.8705 0.6227 0.5469 C 0 0 0
+ -0.5823 1.1961 1.3625 S 0 0 0
+ 1.3279 1.2699 -0.5875 C 0 0 0
+ 1.5559 -0.4696 1.0436 C 0 0 0
+ -1.9548 0.3524 0.6489 C 0 0 0
+ -0.4886 0.7202 2.6981 O 0 0 0
+ -0.7263 2.5578 0.9827 O 0 0 0
+ 2.4686 0.8205 -1.2279 C 0 0 0
+ 0.4703 2.6464 -1.2066 Cl 0 0 0
+ 2.6967 -0.9203 0.4036 C 0 0 0
+ -2.3803 -0.8500 1.1826 C 0 0 0
+ -2.6092 0.8957 -0.4406 C 0 0 0
+ 3.1518 -0.2764 -0.7344 C 0 0 0
+ 3.5578 -2.2922 1.0280 Cl 0 0 0
+ -3.4569 -1.5119 0.6236 C 0 0 0
+ -3.6862 0.2345 -1.0006 C 0 0 0
+ 4.5836 -0.8410 -1.5376 Cl 0 0 0
+ -4.1091 -0.9711 -0.4704 C 0 0 0
+ -5.4617 -1.8021 -1.1731 Cl 0 0 0
+ 0.9440 -1.2060 0.0000 H 0 0 0
+ 3.0814 1.5561 0.0000 H 0 0 0
+ -1.6358 -1.4519 0.0000 H 0 0 0
+ -2.5411 1.8507 0.0000 H 0 0 0
+ -3.5244 -2.4669 0.0000 H 0 0 0
+ -4.4314 0.8356 0.0000 H 0 0 0
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+ 10 13 2 0
+ 16 18 2 0
+ 4 20 1 0
+ 8 21 1 0
+ 11 22 1 0
+ 12 23 1 0
+ 15 24 1 0
+ 16 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7040-57-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ 2.2201 0.2792 -0.1812 C 0 0 0
+ 0.9920 -0.4170 0.4086 C 0 0 0
+ 1.7809 1.5356 -0.9358 C 0 0 0
+ 3.1760 0.6702 0.9477 C 0 0 0
+ 2.9317 -0.6721 -1.1454 C 0 0 0
+ 0.1038 -0.7908 -0.6466 O 0 0 0
+ 1.4322 -1.6678 1.1718 C 0 0 0
+ -1.3822 -0.4029 -0.1634 P 0 0 0
+ -2.5532 -0.6549 -1.5377 C 0 0 0
+ -1.7695 -1.2611 0.9784 O 0 0 0
+ -1.4216 1.5921 0.4240 Cl 0 0 0
+ 0.5744 0.4323 0.0000 H 0 0 0
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+ 0.8875 1.2233 0.0000 H 0 0 0
+ 3.5343 -0.2058 0.0000 H 0 0 0
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+ 2.8177 1.5462 0.0000 H 0 0 0
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+ 3.4986 -1.4300 0.0000 H 0 0 0
+ 3.6896 -0.1052 0.0000 H 0 0 0
+ 0.5394 -1.9820 0.0000 H 0 0 0
+ 1.7464 -2.5606 0.0000 H 0 0 0
+ 2.3250 -1.3536 0.0000 H 0 0 0
+ -2.7523 0.2703 0.0000 H 0 0 0
+ -3.4784 -0.8540 0.0000 H 0 0 0
+ -2.3541 -1.5801 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 5 1 0
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+ 7 22 1 0
+ 7 23 1 0
+ 7 24 1 0
+ 9 25 1 0
+ 9 26 1 0
+ 9 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+101-77-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 1.2304 -0.9321 0.0001 C 0 0 0
+ 0.0000 -1.8022 0.0000 C 0 0 0
+ 1.7937 -0.5337 1.1988 C 0 0 0
+ 1.7971 -0.5386 -1.1982 C 0 0 0
+ -1.2305 -0.9321 -0.0002 C 0 0 0
+ 2.9211 0.2636 1.2025 C 0 0 0
+ 2.9248 0.2589 -1.2017 C 0 0 0
+ -1.7935 -0.5339 -1.1986 C 0 0 0
+ -1.7972 -0.5383 1.1984 C 0 0 0
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+ -2.9213 0.2636 -1.2023 C 0 0 0
+ -2.9246 0.2589 1.2019 C 0 0 0
+ 4.6298 1.4723 0.0003 N 0 0 0
+ -3.4897 0.6655 -0.0005 C 0 0 0
+ -4.6298 1.4723 -0.0006 N 0 0 0
+ -0.5187 -2.3833 0.0000 H 0 0 0
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+ -2.2443 -1.1761 0.0000 H 0 0 0
+ -2.4716 0.8996 0.0000 H 0 0 0
+ -3.3769 -0.3752 0.0000 H 0 0 0
+ 5.3374 1.1466 0.0000 H 0 0 0
+ 4.5580 2.2479 0.0000 H 0 0 0
+ -4.5580 2.2479 0.0000 H 0 0 0
+ -5.3374 1.1466 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
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+ 11 24 1 0
+ 12 25 1 0
+ 13 26 1 0
+ 13 27 1 0
+ 15 28 1 0
+ 15 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+24096-53-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 23 1 V2000
+ -0.4139 0.0007 -0.0034 C 0 0 0
+ -1.8159 0.0021 -0.0026 N 0 0 0
+ 0.2822 1.1869 -0.1899 C 0 0 0
+ 0.2803 -1.1862 0.1882 C 0 0 0
+ -2.5416 -0.9643 -0.5786 C 0 0 0
+ -2.5391 0.9669 0.5790 C 0 0 0
+ 1.6649 1.1830 -0.1902 C 0 0 0
+ 1.6626 -1.1851 0.1871 C 0 0 0
+ -4.0122 -0.6582 -0.3963 C 0 0 0
+ -2.0918 -1.9311 -1.1553 O 0 0 0
+ -4.0105 0.6646 0.3966 C 0 0 0
+ -2.0869 1.9300 1.1601 O 0 0 0
+ 2.3545 -0.0019 -0.0049 C 0 0 0
+ 2.5363 2.6662 -0.4240 Cl 0 0 0
+ 2.5313 -2.6688 0.4271 Cl 0 0 0
+ -0.2291 2.0827 0.0000 H 0 0 0
+ -0.2325 -2.0811 0.0000 H 0 0 0
+ -5.0411 -0.5868 0.0000 H 0 0 0
+ -4.1533 -1.6799 0.0000 H 0 0 0
+ -4.1490 1.6867 0.0000 H 0 0 0
+ -5.0396 0.5959 0.0000 H 0 0 0
+ 3.3859 -0.0030 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
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+ 2 5 1 0
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+ 9 11 1 0
+ 3 16 1 0
+ 4 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+ 11 20 1 0
+ 11 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1477-55-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -0.0002 -0.7212 0.0000 C 0 0 0
+ -1.1584 -0.0301 -0.3021 C 0 0 0
+ 1.1585 -0.0299 0.3021 C 0 0 0
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+ -2.4211 -0.7836 -0.6319 C 0 0 0
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+ -0.0002 2.0435 0.0002 C 0 0 0
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+ 7 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+40180-04-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -1.0253 0.4257 0.0621 C 0 0 0
+ -2.4801 0.6738 0.0877 C 0 0 0
+ -0.1312 1.5002 0.0130 C 0 0 0
+ -0.5369 -0.8838 0.0926 C 0 0 0
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+ 14 24 1 0
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+ 17 26 1 0
+ 17 27 1 0
+ 19 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+59-33-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 56 1 V2000
+ -4.3159 0.5471 -0.1069 N 0 0 0
+ -4.9193 1.6918 0.4006 C 0 0 0
+ -4.2934 -0.6831 0.6883 C 0 0 0
+ -3.7078 0.5690 -1.4396 C 0 0 0
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+ -6.8812 -3.0773 -0.6603 C 0 0 0
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+ 28 56 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+139953-76-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 37 1 V2000
+ -2.5930 -0.5830 -0.0006 C 0 0 0
+ -4.0634 -0.5846 -0.0011 C 0 0 0
+ -2.2013 0.7550 0.0008 C 0 0 0
+ -1.6691 -1.5565 0.0036 N 0 0 0
+ -4.4624 0.7629 0.0001 C 0 0 0
+ -5.0246 -1.5958 -0.0023 C 0 0 0
+ -3.3292 1.5478 0.0012 N 0 0 0
+ -0.8183 1.0544 0.0015 C 0 0 0
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+ 19 31 1 0
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+ 21 33 1 0
+ 23 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75411-83-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 0.7303 -0.5191 0.1443 N 0 0 0
+ -0.6213 -0.7128 0.6752 C 0 0 0
+ 1.3939 0.5462 0.4423 N 0 0 0
+ 1.3307 -1.5382 -0.7202 C 0 0 0
+ -1.6412 -0.1147 -0.2959 C 0 0 0
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+ -1.3868 1.2827 -0.4528 O 0 0 0
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+ 7 17 1 0
+ 8 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+526-73-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 21 1 V2000
+ -0.0003 -0.7403 -0.0014 C 0 0 0
+ -1.1971 -0.0490 -0.0006 C 0 0 0
+ 1.1972 -0.0492 -0.0010 C 0 0 0
+ -0.0006 -2.2473 0.0036 C 0 0 0
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+ -2.0947 1.8523 0.0000 H 0 0 0
+ -3.0206 0.0959 0.0000 H 0 0 0
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+ 8 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-97-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ -0.0017 0.0042 1.4763 N 0 0 0
+ 0.1814 -1.3534 0.9715 C 0 0 0
+ 1.0820 0.8389 0.9664 C 0 0 0
+ -1.2669 0.5227 0.9645 C 0 0 0
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+ -1.2870 0.5276 -0.4961 N 0 0 0
+ 1.2683 -0.5232 -0.9634 C 0 0 0
+ -1.0832 -0.8398 -0.9653 C 0 0 0
+ -0.1816 1.3549 -0.9704 C 0 0 0
+ -0.7779 -0.9751 0.0000 H 0 0 0
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+ 8 17 1 0
+ 8 18 1 0
+ 9 19 1 0
+ 9 20 1 0
+ 10 21 1 0
+ 10 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3074-00-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 34 1 V2000
+ 0.0000 -0.7990 -0.0022 C 0 0 0
+ -1.2295 -0.1037 -0.0017 C 0 0 0
+ 1.2295 -0.1036 -0.0016 C 0 0 0
+ 0.0000 -2.2095 0.0026 C 0 0 0
+ -1.2652 1.3075 -0.0001 C 0 0 0
+ -2.4404 -0.8321 -0.0023 C 0 0 0
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+ -3.6588 -0.1372 -0.0017 C 0 0 0
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+ -3.6719 1.2397 0.0011 C 0 0 0
+ 3.6719 1.2397 0.0015 C 0 0 0
+ -1.2233 -3.9661 0.0000 H 0 0 0
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+ -2.5221 3.0230 0.0000 H 0 0 0
+ -3.3129 -2.7895 0.0000 H 0 0 0
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+ 15 26 1 0
+ 16 27 1 0
+ 17 28 1 0
+ 19 29 1 0
+ 20 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+109-08-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 13 1 V2000
+ -0.9484 -0.0454 0.0020 C 0 0 0
+ -0.1714 -1.1906 0.0013 C 0 0 0
+ -0.3723 1.1436 0.0011 N 0 0 0
+ -2.4514 -0.1545 -0.0024 C 0 0 0
+ 1.1463 -1.0949 -0.0004 N 0 0 0
+ 0.9458 1.2393 -0.0005 C 0 0 0
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+ -0.6035 -2.0826 0.0000 H 0 0 0
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+ 5 7 1 0
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+ 4 9 1 0
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+ 4 11 1 0
+ 6 12 1 0
+ 7 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13552-21-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ -0.0541 0.0525 -0.2578 C 0 0 0
+ -1.2989 0.7774 0.2581 C 0 0 0
+ 1.1995 0.7580 0.2633 C 0 0 0
+ -0.0656 -1.3002 0.2026 O 0 0 0
+ -2.5525 0.0719 -0.2630 C 0 0 0
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+ -0.0462 1.1313 0.0000 H 0 0 0
+ -0.6003 1.5996 0.0000 H 0 0 0
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+ 3 10 1 0
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+ 4 12 1 0
+ 5 13 1 0
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+ 5 15 1 0
+ 6 16 1 0
+ 6 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+125-46-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 43 1 V2000
+ 0.7254 -0.0597 -0.9435 C 0 0 0
+ -0.6358 -0.5058 -0.5335 C 0 0 0
+ 0.7277 1.4120 -0.5459 C 0 0 0
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+ -2.6993 0.5935 0.1491 C 0 0 0
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+ -3.2015 -3.1802 0.1256 C 0 0 0
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+ 21 37 1 0
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+ 24 40 1 0
+ 24 41 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+141-84-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ 1.5938 -0.5110 -0.0018 C 0 0 0
+ 0.3481 -0.9549 -0.0015 N 0 0 0
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+ 1 4 2 0
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+ 5 7 2 0
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+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+396-31-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -3.2442 0.5632 -0.0012 F 0 0 0
+ -1.9529 0.1660 -0.0013 C 0 0 0
+ -0.9501 1.0959 0.0005 C 0 0 0
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+ 9 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+520-36-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -1.9843 0.5708 -0.0024 C 0 0 0
+ -1.3917 -0.7035 -0.0026 C 0 0 0
+ -1.1070 1.7537 -0.0022 C 0 0 0
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+ 20 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+25212-88-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 89 88 1 V2000
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+ 41 89 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+113698-23-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 40 1 V2000
+ -0.9905 0.4976 0.0034 C 0 0 0
+ -1.7075 -0.7194 0.0023 C 0 0 0
+ 0.4080 0.4292 0.0019 C 0 0 0
+ -1.8896 1.5322 0.0003 N 0 0 0
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+ 22 34 1 0
+ 23 35 1 0
+ 23 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+79-46-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.7889 -0.0008 -0.5001 C 0 0 0
+ -0.5938 0.0000 -0.0158 N 0 3 0
+ 1.5086 1.2493 0.0100 C 0 0 0
+ 1.5087 -1.2491 0.0141 C 0 0 0
+ -1.5172 -0.0014 -0.8100 O 0 0 0
+ -0.8198 0.0019 1.1811 O 0 5 0
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+ 2 6 1 0
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+ 3 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+149-91-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.0322 -0.0279 0.0037 C 0 0 0
+ -0.3127 -1.2259 0.0029 C 0 0 0
+ -0.3516 1.1930 0.0026 C 0 0 0
+ -2.5068 -0.0518 -0.0004 C 0 0 0
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+ 2 13 1 0
+ 3 14 1 0
+ 7 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+ 12 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+335-76-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 31 1 V2000
+ 0.3484 -0.4013 0.0546 C 0 0 0
+ -0.9224 0.4419 -0.0669 C 0 0 0
+ 1.5753 0.5037 -0.0751 C 0 0 0
+ 0.3683 -1.0381 1.3001 F 0 0 0
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+ 24 30 1 0
+ 24 31 2 0
+ 30 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+112022-05-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 44 1 V2000
+ -1.1393 -0.6390 -0.0258 C 0 0 0
+ -2.1553 -1.6908 0.0807 C 0 0 0
+ 0.2711 -1.0387 -0.0799 C 0 0 0
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+ -0.4173 -3.3524 0.0728 C 0 0 0
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+ 19 35 1 0
+ 19 36 1 0
+ 21 37 1 0
+ 21 38 1 0
+ 21 39 1 0
+ 22 40 1 0
+ 22 41 1 0
+ 22 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2177-18-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.4870 -0.0544 -0.0011 C 0 0 0
+ -0.7335 0.5181 0.0006 O 0 0 0
+ 1.6925 0.7856 0.0009 C 0 0 0
+ 0.5902 -1.2655 0.0008 O 0 0 0
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+ 3 6 2 0
+ 5 7 2 0
+ 3 8 1 0
+ 5 9 1 0
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+ 6 11 1 0
+ 7 12 1 0
+ 7 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+31647-36-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 39 1 V2000
+ -0.2917 -0.0121 -0.0021 C 0 0 0
+ -1.6653 0.2893 -0.0017 C 0 0 0
+ 0.6529 1.0297 0.0004 C 0 0 0
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+ 20 34 1 0
+ 21 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+41069-00-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -2.2059 -0.8046 0.7012 C 0 0 1
+ -1.5211 -1.2756 -0.5834 C 0 0 2
+ -3.1783 0.2998 0.3761 C 0 0 0
+ -2.5960 -1.9985 0.0198 O 0 0 0
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+ 15 30 1 0
+ 16 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13674-84-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 34 1 V2000
+ 0.1033 -0.3752 0.4053 P 0 0 0
+ -0.9802 -0.8498 1.4976 O 0 0 0
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+ 14 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+465-29-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 1.3429 -2.1205 -0.0247 C 0 0 0
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+ 11 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+24554-26-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ 0.8693 -0.3980 -0.0013 C 0 0 0
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+ 12 20 1 0
+ 15 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+484-17-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ 0.9316 -0.5307 -0.0014 C 0 0 0
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+ 14 24 1 0
+ 15 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+540-49-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 6 5 1 V2000
+ 0.4617 -0.4663 -0.0049 C 0 0 0
+ -0.4617 0.4663 0.0049 C 0 0 0
+ 2.2907 0.0141 0.0001 Br 0 0 0
+ -2.2907 -0.0141 -0.0001 Br 0 0 0
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+ -0.0878 1.8344 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 2 4 1 0
+ 1 5 1 0
+ 2 6 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+115767-74-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 72 74 1 V2000
+ 0.5491 0.3765 0.2269 C 0 0 0
+ 0.4187 1.6825 0.5680 C 0 0 0
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+ 36 72 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+57609-64-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 42 1 V2000
+ 4.8621 0.1942 -0.0009 C 0 0 0
+ 3.6588 1.0451 -0.0008 C 0 0 0
+ 6.1331 0.7778 -0.0012 C 0 0 0
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+ -3.7875 -1.6364 0.0000 H 0 0 0
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+ 23 41 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+119525-97-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 57 1 V2000
+ -2.8253 0.1484 0.0560 C 0 0 1
+ -2.5386 -1.2418 -0.5878 C 0 0 1
+ -1.5740 0.9411 0.4037 C 0 0 1
+ -3.1808 -0.1262 -1.4018 C 0 0 0
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+ -3.4079 -2.2031 0.2233 C 0 0 2
+ -0.6016 0.7659 -0.7879 C 0 0 2
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+ -4.2997 0.7230 1.8623 O 0 0 0
+ -0.1617 -0.6443 -0.8981 C 0 0 0
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+ -1.3138 1.0876 -1.9843 O 0 0 0
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+ 28 53 1 0
+ 28 54 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97-54-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 24 1 V2000
+ 1.3729 -0.3768 -0.0029 C 0 0 0
+ 0.0935 -0.9015 -0.0034 C 0 0 0
+ 1.5594 1.0034 -0.0003 C 0 0 0
+ 2.4490 -1.2085 0.0006 O 0 0 0
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+ 1.9392 -2.5434 0.0032 C 0 0 0
+ -0.8148 1.3369 0.0014 C 0 0 0
+ -2.3779 -0.6009 -0.0011 C 0 0 0
+ -3.4240 0.2139 0.0009 C 0 0 0
+ -4.8204 -0.3527 0.0010 C 0 0 0
+ -0.0475 -1.9343 0.0000 H 0 0 0
+ 0.6074 2.8866 0.0000 H 0 0 0
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+ 0.9654 -2.1715 0.0000 H 0 0 0
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+ -1.6364 1.9784 0.0000 H 0 0 0
+ -2.5214 -1.6334 0.0000 H 0 0 0
+ -3.2805 1.2464 0.0000 H 0 0 0
+ -5.2123 0.6132 0.0000 H 0 0 0
+ -5.7863 -0.7446 0.0000 H 0 0 0
+ -4.4285 -1.3186 0.0000 H 0 0 0
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+ 9 19 1 0
+ 10 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 12 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2752-54-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 38 1 V2000
+ 0.7981 0.7211 -0.3141 O 0 0 0
+ -0.1509 -0.2183 0.1950 C 0 0 0
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+ -1.5457 0.3101 -0.0203 C 0 0 0
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+ -1.7109 1.3851 -0.5568 O 0 0 0
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+ -3.9656 0.1015 0.1741 C 0 0 0
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+ -3.9481 0.6514 2.4652 O 0 0 0
+ -5.2404 1.9397 1.2188 O 0 0 0
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+ -4.3381 -4.1859 0.0000 H 0 0 0
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+ 21 37 1 0
+ 21 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+71721-78-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
+ -1.6265 0.2523 -0.0066 C 0 0 0
+ -1.4661 -1.1299 -0.0048 C 0 0 0
+ -0.5351 1.0640 -0.0057 O 0 0 0
+ -2.8989 0.7992 -0.0035 C 0 0 0
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+ -2.5793 -1.9538 -0.0051 C 0 0 0
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+ -4.0069 -0.0288 0.0014 C 0 0 0
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+ -3.8476 -1.4017 -0.0074 C 0 0 0
+ 1.8263 1.3483 -0.0027 C 0 0 0
+ -5.3664 0.5568 0.0052 N 0 3 0
+ 2.1459 -1.4059 0.0014 C 0 0 0
+ 3.0957 0.7967 -0.0005 C 0 0 0
+ -6.3430 -0.1710 0.0095 O 0 0 0
+ -5.5085 1.7665 0.0040 O 0 5 0
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+ -3.0210 1.8300 0.0000 H 0 0 0
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+ 11 23 1 0
+ 13 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+136587-13-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 43 1 V2000
+ 2.2650 0.1565 -0.0749 N 0 0 0
+ 1.0331 0.7353 0.4777 C 0 0 0
+ 3.3648 1.0449 0.3240 C 0 0 0
+ 2.4652 -1.0304 0.5709 N 0 0 0
+ -0.1803 0.0774 -0.1823 C 0 0 0
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+ -1.4633 0.6802 0.3933 C 0 0 0
+ 5.7591 1.6346 -0.0782 C 0 0 0
+ 2.4163 -2.1094 -1.3138 O 0 0 0
+ -2.6767 0.0223 -0.2667 C 0 0 0
+ 6.9582 1.3124 -0.8632 N 0 0 0
+ -3.9086 0.6011 0.2860 N 0 0 0
+ -5.0290 -0.0704 -0.3861 C 0 0 0
+ -6.3508 0.4877 0.1452 C 0 0 0
+ -7.5178 -0.2116 -0.5549 C 0 0 0
+ -8.7869 0.3243 -0.0448 N 0 0 0
+ 1.6515 1.5475 0.0000 H 0 0 0
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+ -3.2951 -0.7899 0.0000 H 0 0 0
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+ -4.3329 -0.8171 0.0000 H 0 0 0
+ -5.7660 1.3244 0.0000 H 0 0 0
+ -7.0469 1.2344 0.0000 H 0 0 0
+ -8.1026 -1.0483 0.0000 H 0 0 0
+ -6.8217 -0.9583 0.0000 H 0 0 0
+ -8.9132 1.3373 0.0000 H 0 0 0
+ -9.6010 -0.2916 0.0000 H 0 0 0
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+ 17 41 1 0
+ 17 42 1 0
+ 18 43 1 0
+ 18 44 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+51-36-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -1.1950 -0.0944 0.0037 C 0 0 0
+ -0.4104 -1.2494 0.0026 C 0 0 0
+ -0.5812 1.1594 0.0027 C 0 0 0
+ -2.6687 -0.1987 -0.0002 C 0 0 0
+ 0.9661 -1.1452 0.0005 C 0 0 0
+ 0.7967 1.2503 0.0006 C 0 0 0
+ -3.4230 0.9174 0.0009 O 0 0 0
+ -3.2002 -1.2910 -0.0044 O 0 0 0
+ 1.5691 0.1014 -0.0005 C 0 0 0
+ 1.9434 -2.5800 -0.0003 Cl 0 0 0
+ 1.5620 2.8085 -0.0013 Cl 0 0 0
+ -0.8615 -2.1849 0.0000 H 0 0 0
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+ -4.0046 1.7779 0.0000 H 0 0 0
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+ 6 9 2 0
+ 2 12 1 0
+ 3 13 1 0
+ 7 14 1 0
+ 9 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+123-86-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ 0.7560 -0.5271 0.0000 O 0 0 0
+ -0.3805 0.3767 0.0000 C 0 0 0
+ 2.0048 -0.0351 0.0000 C 0 0 0
+ -1.6775 -0.4349 0.0000 C 0 0 0
+ 3.1843 -0.9731 0.0000 C 0 0 0
+ 2.1833 1.1599 0.0000 O 0 0 0
+ -2.8750 0.5174 0.0000 C 0 0 0
+ -4.1720 -0.2941 0.0000 C 0 0 0
+ 0.4185 1.1761 0.0000 H 0 0 0
+ -1.0845 1.2609 0.0000 H 0 0 0
+ -2.4765 -1.2343 0.0000 H 0 0 0
+ -0.9735 -1.3191 0.0000 H 0 0 0
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+ -2.0760 1.3168 0.0000 H 0 0 0
+ -3.5790 1.4016 0.0000 H 0 0 0
+ -4.7715 0.6641 0.0000 H 0 0 0
+ -5.1302 -0.8936 0.0000 H 0 0 0
+ -3.5725 -1.2523 0.0000 H 0 0 0
+ 1 2 1 0
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+ 5 13 1 0
+ 5 14 1 0
+ 5 15 1 0
+ 7 16 1 0
+ 7 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+39834-38-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 41 1 V2000
+ -0.1243 -1.1641 0.1549 C 0 0 0
+ 0.8898 -2.2814 0.2483 C 0 0 0
+ 0.3072 0.1684 0.0711 C 0 0 0
+ -1.4476 -1.4748 0.1483 C 0 0 0
+ 2.3786 -1.9065 0.2465 C 0 0 0
+ 1.6836 -2.2962 -0.9398 O 0 0 0
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+ 21 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+91-17-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 0.0000 0.7121 0.2794 C 0 0 0
+ 0.0000 -0.7122 -0.2794 C 0 0 0
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+ 10 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+100-12-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 2.3317 0.0000 -0.0869 N 0 3 0
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+ 11 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+87-83-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -0.0001 -1.8525 -0.0005 C 0 0 0
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+ 4 14 1 0
+ 4 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+114899-77-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 97105 1 V2000
+ 0.2127 -2.5149 0.0000 C 0 0 2
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+ 54 97 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+16311-38-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ -0.6688 0.4049 0.0505 C 0 0 0
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+ 14 25 1 0
+ 16 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+56-93-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ -2.7365 -0.6858 0.2970 C 0 0 0
+ -3.8065 0.3517 0.5199 C 0 0 0
+ -1.7937 -0.9285 1.2786 C 0 0 0
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+ -1.0749 2.2404 0.0000 H 0 0 0
+ -2.3076 2.9555 0.0000 H 0 0 0
+ -0.1327 -3.3667 0.0000 H 0 0 0
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+ 12 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7239-21-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -1.2284 -0.4249 0.0052 C 0 0 0
+ -0.3813 -1.5339 0.0055 C 0 0 0
+ -0.6857 0.8605 0.0026 C 0 0 0
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+ -5.6467 1.4187 -0.0025 C 0 0 0
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+ 12 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5397-37-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 27 1 V2000
+ -0.2762 0.1024 -0.0026 C 0 0 0
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+ 14 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+772-43-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.9565 0.5407 -0.0110 C 0 0 0
+ 0.0702 -0.2859 0.2713 O 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+85-02-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 25 1 V2000
+ 0.7640 -0.3890 -0.0013 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+31438-22-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 26 1 V2000
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+ 16 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+578-66-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+75-05-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 6 5 1 V2000
+ 0.0464 0.0000 0.0000 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1064-48-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 55 58 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+121-54-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 72 73 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+122-19-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 78 78 1 V2000
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+ 28 78 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1239-45-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 47 1 V2000
+ -0.6309 0.3544 -0.0682 C 0 0 0
+ -0.5185 -1.0536 -0.0195 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+124-64-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 0.1579 0.4368 -0.0635 P 0 0 0
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+ 9 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+126-92-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 30 1 V2000
+ 1.1545 0.6758 -0.0337 C 0 0 0
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+ 13 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+135-20-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ 0.2684 0.0757 -0.0013 C 0 0 0
+ -1.1189 0.2325 -0.0003 N 0 0 0
+ 1.0955 1.1922 -0.0001 C 0 0 0
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+ 10 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+135-49-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ -1.1969 0.7865 -0.0044 C 0 0 0
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+ 18 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+137-09-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -0.6601 0.7939 0.0019 C 0 0 0
+ -1.0898 -0.5312 0.0007 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+146-56-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 59 1 V2000
+ -2.1979 0.1332 -0.0210 C 0 0 0
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+ 30 56 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+15826-37-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 50 53 1 V2000
+ -4.7822 0.2259 0.1887 C 0 0 0
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+ 23 46 1 0
+ 26 47 1 0
+ 28 48 1 0
+ 29 49 1 0
+ 33 50 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1684-40-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ -1.1851 0.8892 -0.0160 C 0 0 0
+ -1.2237 -0.5255 0.0114 C 0 0 0
+ -0.0091 1.5189 -0.0309 N 0 0 0
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+ 15 28 1 0
+ 15 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1934-20-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 37 1 V2000
+ -2.0816 0.2463 -0.3915 N 0 0 0
+ -3.1070 0.3535 0.3838 N 0 0 0
+ -1.0274 1.0909 -0.2443 C 0 0 0
+ -4.1673 -0.4959 0.2357 C 0 0 0
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+ 23 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1936-15-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 41 1 V2000
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+ 27 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1937-37-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 79 84 1 V2000
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+ 52 79 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2045-52-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 42 1 V2000
+ 0.3377 0.1883 -0.4044 N 0 0 0
+ 0.4011 -1.1823 -0.1434 C 0 0 0
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+ 19 41 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2216-51-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
+ -0.6689 0.1080 0.4353 C 0 0 0
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+ -0.0873 1.4211 -0.0924 C 0 0 0
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+ 11 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2390-59-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 76 78 1 V2000
+ -0.0153 0.0076 0.0067 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2429-73-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 76 81 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2429-82-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 63 67 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2465-27-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 42 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2586-60-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 72 77 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2610-05-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 88 93 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2610-11-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 65 69 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2611-82-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 52 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+298-59-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
+ 0.0204 -0.3965 -0.5479 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3087-16-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 65 68 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+314-13-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 86 91 1 V2000
+ -9.7364 -2.6794 -1.0719 N 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+32780-64-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 49 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3567-66-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 43 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3717-88-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 57 1 V2000
+ -1.0640 0.1704 -0.7102 C 0 0 0
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+ 29 54 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3761-53-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 47 1 V2000
+ -1.6368 -0.6580 -0.4269 N 0 0 0
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+ 29 45 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4080-31-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 32 1 V2000
+ -0.7543 -1.4578 0.0374 C 0 0 0
+ -1.9119 -0.5522 0.3700 C 0 0 0
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+ 14 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4213-45-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 58 60 1 V2000
+ 2.2496 -0.3323 0.0047 C 0 0 0
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+ 28 58 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4335-09-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 78 83 1 V2000
+ 1.2149 -0.5206 -0.0390 O 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+477-73-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 46 1 V2000
+ -4.7936 0.2971 -0.0039 N 0 0 0
+ -3.5756 -0.3634 -0.0032 C 0 0 0
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+ 24 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5407-04-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ -1.1802 -0.6521 0.1615 C 0 0 0
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+ 0.1167 0.0723 -0.2048 C 0 0 0
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+ 6 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+569-61-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 41 1 V2000
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+ 22 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+573-58-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 70 75 1 V2000
+ 9.7081 -2.0036 0.6882 S 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+58-33-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 42 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+59-02-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 81 82 1 V2000
+ -4.8146 -0.1211 0.3213 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+590-46-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ -0.0242 -0.6129 0.7369 C 0 0 0
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+ 8 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+593-56-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ -0.0865 -0.5311 0.0000 O 0 0 0
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+ 3 8 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+61-73-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 40 1 V2000
+ -5.1068 0.5051 -0.0015 N 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+63-92-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 44 1 V2000
+ 0.8934 -1.3909 0.4666 C 0 0 0
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+ 17 39 1 0
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+ 20 42 1 0
+ 21 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+632-99-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 44 1 V2000
+ 0.1949 -0.0537 -0.0978 C 0 0 0
+ -1.2444 0.2244 -0.1990 C 0 0 0
+ 1.1560 1.0567 -0.0466 C 0 0 0
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+ 23 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+633-96-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 37 1 V2000
+ 1.3955 0.2087 -0.3181 N 0 0 0
+ 0.5397 0.8481 0.4049 N 0 0 0
+ 2.7193 0.4992 -0.2202 C 0 0 0
+ -0.7917 0.5560 0.3065 C 0 0 0
+ 3.7080 -0.5656 -0.0529 C 0 0 0
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+ 19 34 1 0
+ 23 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+65-61-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 41 1 V2000
+ -1.1602 0.1976 -0.0063 C 0 0 0
+ -1.1968 -1.2686 -0.0031 C 0 0 0
+ -0.0001 0.8483 -0.0061 N 0 0 0
+ -2.3806 0.9004 -0.0036 C 0 0 0
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+ 3.5655 0.2016 0.0011 C 0 0 0
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+ -4.7635 2.3676 0.0015 C 0 0 0
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+ 20 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+67-03-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ 0.6718 0.3022 1.4892 C 0 0 0
+ -0.4481 0.4812 0.5618 N 0 3 0
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+ 17 34 1 0
+ 18 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+69-05-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 58 60 1 V2000
+ -0.2892 -1.4835 0.2564 N 0 0 0
+ 0.3398 -1.6216 -1.0639 C 0 0 0
+ -1.0928 -0.3638 0.1975 C 0 0 0
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+ 28 57 1 0
+ 28 58 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6959-47-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.2911 0.0083 -0.9960 C 0 0 0
+ -2.4370 -0.0217 0.3957 Cl 0 0 0
+ 0.1251 -0.0064 -0.4810 C 0 0 0
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+ -0.7929 0.8749 0.0000 H 0 0 0
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+ 1 9 1 0
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+ 6 12 1 0
+ 7 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6959-48-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ 0.0886 -0.0400 -0.4907 C 0 0 0
+ 0.7240 -1.2462 -0.2397 C 0 0 0
+ 0.7737 1.1405 -0.2718 C 0 0 0
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+ 5 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+72-57-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 86 91 1 V2000
+ 6.7016 -1.8041 0.1564 O 0 0 0
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+ 8.8949 -0.8549 -0.0080 C 0 0 0
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+ 58 86 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+81-88-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 64 67 1 V2000
+ -0.1218 2.7856 1.6564 C 0 0 0
+ -0.0974 1.5964 1.9024 O 0 0 0
+ -0.1540 3.6810 2.6624 O 0 0 0
+ -0.1101 3.2503 0.2537 C 0 0 0
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+ 33 63 1 0
+ 33 64 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+86-40-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -1.1928 0.3444 -0.0038 C 0 0 0
+ -1.2082 -1.0721 -0.0024 C 0 0 0
+ 0.0001 1.0246 -0.0027 N 0 3 0
+ -2.3959 1.0388 -0.0004 C 0 0 0
+ 0.0002 -1.7823 0.0001 C 0 0 0
+ -2.4402 -1.7581 -0.0030 C 0 0 0
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+ -3.6046 -1.0586 -0.0050 C 0 0 0
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+ 17 30 1 0
+ 17 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+92-31-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 37 1 V2000
+ 4.8296 0.2213 0.0017 N 0 0 0
+ 5.8708 -0.8093 0.0019 C 0 0 0
+ 5.2014 1.6383 -0.0049 C 0 0 0
+ 3.4924 -0.1445 0.0019 C 0 0 0
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+ -0.1676 1.5999 0.0007 S 0 3 0
+ -0.4539 -1.3541 0.0013 N 0 0 0
+ -1.7230 0.7347 0.0001 C 0 0 0
+ -1.6095 -0.7368 0.0008 C 0 0 0
+ -2.9399 1.3656 -0.0006 C 0 0 0
+ -2.8283 -1.4677 0.0008 C 0 0 0
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+ 19 34 1 0
+ 19 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+108-80-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ 0.6579 -1.1763 -0.0019 C 0 0 0
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+ 1.3476 -0.0183 -0.0012 N 0 0 0
+ 1.2511 -2.2368 0.0020 O 0 0 0
+ -1.3476 0.0183 0.0001 C 0 0 0
+ 0.6897 1.1579 0.0001 C 0 0 0
+ -0.6579 1.1763 0.0008 N 0 0 0
+ -2.5627 0.0349 0.0003 O 0 0 0
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+ -1.2070 -2.0263 0.0000 H 0 0 0
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+ 3 6 1 0
+ 5 7 1 0
+ 5 8 2 0
+ 6 9 2 0
+ 6 7 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 7 12 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1127-45-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 20 1 V2000
+ -0.0116 0.1118 -0.0021 C 0 0 0
+ 0.0089 -1.3045 -0.0011 C 0 0 0
+ 1.2116 0.8145 -0.0011 C 0 0 0
+ -1.1801 0.7607 0.0014 N 0 3 0
+ 1.2396 -1.9814 0.0014 C 0 0 0
+ -1.2121 -2.0044 -0.0021 C 0 0 0
+ 2.3886 0.1216 0.0009 C 0 0 0
+ 1.2188 2.1728 -0.0026 O 0 0 0
+ -2.3204 0.1114 0.0060 C 0 0 0
+ -1.1877 2.1767 0.0008 O 0 5 0
+ 2.4012 -1.2707 0.0028 C 0 0 0
+ -2.3706 -1.2803 -0.0040 C 0 0 0
+ 1.2637 -3.0254 0.0000 H 0 0 0
+ -1.2320 -3.0485 0.0000 H 0 0 0
+ 3.2928 0.6440 0.0000 H 0 0 0
+ 1.2243 3.2171 0.0000 H 0 0 0
+ -3.2136 0.6524 0.0000 H 0 0 0
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+ -3.2929 -1.7700 0.0000 H 0 0 0
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+ 5 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+ 11 18 1 0
+ 12 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+115-02-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 0.4887 -0.6993 0.4485 O 0 0 0
+ -0.6043 0.1297 0.0484 C 0 0 0
+ 1.6214 -0.0523 0.0910 C 0 0 0
+ -1.9231 -0.5480 0.4259 C 0 0 1
+ 2.8699 -0.6273 0.3574 C 0 0 0
+ 1.5552 1.0304 -0.4625 O 0 0 0
+ -3.0759 0.3262 0.0040 C 0 0 0
+ -2.0187 -1.8464 -0.2545 N 0 0 0
+ 3.9167 -0.0293 0.0270 N 0 3 0
+ -3.5657 1.2458 0.8503 O 0 0 0
+ -3.5592 0.1995 -1.0961 O 0 0 0
+ 4.8579 0.5084 -0.2701 N 0 5 0
+ 0.0948 0.8114 0.0000 H 0 0 0
+ -1.1746 0.9223 0.0000 H 0 0 0
+ -2.8130 -0.9499 0.0000 H 0 0 0
+ 2.9126 -1.6028 0.0000 H 0 0 0
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+ -1.2112 -2.3954 0.0000 H 0 0 0
+ -4.0247 2.1076 0.0000 H 0 0 0
+ 1 2 1 0
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+ 3 5 1 0
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+ 2 14 1 0
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+ 5 16 1 0
+ 8 17 1 0
+ 8 18 1 0
+ 10 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+115-28-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -0.2573 -1.1416 0.0120 C 0 0 1
+ 0.6773 -0.8220 -1.1974 C 0 0 0
+ 0.1008 0.0505 0.9726 C 0 0 0
+ -1.6400 -0.6858 -0.4686 C 0 0 0
+ -0.1348 -2.8028 0.7021 Cl 0 0 0
+ 0.6698 0.7245 -1.2690 C 0 0 0
+ 2.0728 -1.3041 -0.8950 C 0 0 0
+ -0.2684 1.1453 -0.0938 C 0 0 1
+ -0.9677 0.1125 2.4235 Cl 0 0 0
+ 1.8486 0.0794 1.4145 Cl 0 0 0
+ -1.6465 0.6336 -0.5297 C 0 0 0
+ -2.9710 -1.7271 -0.8660 Cl 0 0 0
+ 2.0604 1.2459 -1.0130 C 0 0 0
+ 2.4606 -2.5271 -1.2894 O 0 0 0
+ 2.8425 -0.5897 -0.2974 O 0 0 0
+ -0.1846 2.8633 0.4467 Cl 0 0 0
+ -2.9875 1.6209 -1.0201 Cl 0 0 0
+ 2.9750 1.2288 -1.9953 O 0 0 0
+ 2.3520 1.6794 0.0765 O 0 0 0
+ 0.6757 -1.8627 0.0000 H 0 0 0
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+ 2.7752 -3.5192 0.0000 H 0 0 0
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+ 13 18 1 0
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+ 6 8 1 0
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+ 2 20 1 0
+ 6 21 1 0
+ 14 22 1 0
+ 18 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+119-39-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -0.4758 0.9103 -0.0027 C 0 0 0
+ -0.1299 -0.4603 -0.0016 C 0 0 0
+ 0.5991 1.9027 -0.0017 C 0 0 0
+ -1.8217 1.2816 0.0011 C 0 0 0
+ 1.2940 -0.8177 0.0004 C 0 0 0
+ -1.1345 -1.4272 -0.0020 C 0 0 0
+ 1.8403 1.5168 0.0001 N 0 0 0
+ -2.7898 0.3166 0.0059 C 0 0 0
+ 2.2114 0.1720 0.0012 N 0 0 0
+ 1.6409 -1.9854 0.0018 O 0 0 0
+ -2.4540 -1.0312 -0.0035 C 0 0 0
+ 0.3692 2.9208 0.0000 H 0 0 0
+ -2.0873 2.2910 0.0000 H 0 0 0
+ -0.8891 -2.4417 0.0000 H 0 0 0
+ -3.7953 0.5964 0.0000 H 0 0 0
+ 3.2254 -0.0752 0.0000 H 0 0 0
+ -3.2093 -1.7515 0.0000 H 0 0 0
+ 1 2 2 0
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+ 7 9 1 0
+ 8 11 1 0
+ 3 12 1 0
+ 4 13 1 0
+ 6 14 1 0
+ 8 15 1 0
+ 9 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+121-66-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ 0.5655 0.1969 -0.0027 C 0 0 0
+ -0.7502 -1.0120 -0.0021 S 0 0 0
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+ 9 12 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1214-39-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 2.0312 -0.4907 0.0010 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1250-95-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 75 79 1 V2000
+ -4.0971 0.5806 -0.5314 C 0 0 2
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+130-01-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 51 1 V2000
+ 2.6484 -0.4249 -0.5917 C 0 0 2
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+ 24 49 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13010-08-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 0.5960 -0.9513 -0.2248 N 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+134-58-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 16 1 V2000
+ -0.4922 0.9423 -0.0025 C 0 0 0
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+ 11 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+137-66-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 67 67 1 V2000
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+ 29 67 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+137-89-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 66 66 1 V2000
+ 1.1612 0.3220 0.0143 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1397-89-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+138140 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1445-69-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+148-82-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 37 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+149-30-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 16 1 V2000
+ -0.7544 0.7135 -0.0029 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+149-32-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
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+ 8 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1686-14-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 0.1529 -1.0762 0.0941 C 0 0 2
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+ 11 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1747-60-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.4240 0.8185 0.0023 C 0 0 0
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+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+18172-33-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 49 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+18883-66-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 32 1 V2000
+ 0.1498 -0.6205 0.1196 C 0 0 1
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+ 17 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+21259-20-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 64 67 1 V2000
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+ 32 64 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+21794-01-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 67 70 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2270-40-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 55 1 V2000
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+ 25 52 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+23255-69-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 50 1 V2000
+ -0.5477 -0.5933 -0.7067 C 0 0 2
+ -0.5311 -1.8903 0.1161 C 0 0 2
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+23282-20-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 45 1 V2000
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+ 22 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2349-67-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ 1.8145 0.0809 -0.0015 C 0 0 0
+ 0.4330 -1.0514 -0.0008 S 0 0 0
+ 1.1959 1.2454 -0.0010 N 0 0 0
+ 3.1773 -0.1924 0.0024 N 0 0 0
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+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
+ 5 7 1 0
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+ 4 8 1 0
+ 4 9 1 0
+ 7 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+24815-24-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 88 93 1 V2000
+ -3.8693 0.2045 -0.2797 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2550-75-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ 1.1423 0.4426 0.1576 C 0 0 1
+ 0.0021 1.5251 0.1367 C 0 0 0
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+ -1.3213 -1.7972 1.2371 C 0 0 0
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+ 14 22 1 0
+ 14 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+29975-16-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 35 1 V2000
+ 1.4234 -0.7693 -0.0018 C 0 0 0
+ 0.1398 -0.2061 -0.0009 C 0 0 0
+ 2.6576 -0.0830 -0.0013 N 0 0 0
+ 1.5759 -2.1381 0.0029 C 0 0 0
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+ -2.5608 0.6816 0.0000 H 0 0 0
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+ 21 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3048-64-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ -0.1822 -0.9814 0.3810 C 0 0 1
+ 0.7514 -0.0544 -0.4601 C 0 0 0
+ -0.7939 0.0636 1.3840 C 0 0 0
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+ -1.3533 0.9796 0.2350 C 0 0 1
+ -2.0654 -0.0758 -0.6192 C 0 0 0
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+ 0.2663 -1.8380 0.0000 H 0 0 0
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+ -0.3259 0.9098 0.0000 H 0 0 0
+ -1.7896 -2.0859 0.0000 H 0 0 0
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+ -0.3501 2.1882 0.0000 H 0 0 0
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+ 9 20 1 0
+ 9 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+30516-87-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ 0.2872 -0.2119 -0.9857 C 0 0 1
+ -1.0802 -0.0327 -0.4915 N 0 0 0
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+ 2.2847 0.2978 0.3146 C 0 0 1
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+ 17 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+309-00-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 29 1 V2000
+ 0.3785 -1.1453 -0.1763 C 0 0 1
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+ 18 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+315-22-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 48 1 V2000
+ 2.4753 0.6260 -0.7741 C 0 0 2
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+ 23 46 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+320-67-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 0.4519 -0.3609 0.4467 C 0 0 2
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+327-97-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 44 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+32795-84-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+33089-61-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 46 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+33419-42-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 74 80 1 V2000
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+ 42 74 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+34807-41-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 86 93 1 V2000
+ 1.7663 0.3492 0.4520 C 0 0 2
+ 1.6372 0.4048 -1.0685 C 0 0 2
+ 2.1449 1.7059 1.0188 C 0 0 1
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3682-19-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.5065 0.5194 0.0030 C 0 0 0
+ -0.9534 -0.8168 0.0013 C 0 0 0
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+ 10 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3868-31-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ -0.2609 1.0299 -0.3316 N 0 0 0
+ -1.1220 0.0067 -0.0260 C 0 0 0
+ 1.2025 0.9650 -0.3142 C 0 0 2
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+ 21 34 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+38966-21-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 58 61 1 V2000
+ 0.7164 0.2462 -0.4865 C 0 0 2
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+ 24 58 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4245-76-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 13 1 V2000
+ 0.8755 0.0731 -0.0325 C 0 0 0
+ -0.2912 0.7532 0.2256 N 0 0 0
+ 2.0885 0.6663 0.2260 N 0 0 0
+ 0.8314 -1.1360 -0.5172 N 0 0 0
+ -1.5255 0.1056 0.0840 N 0 3 0
+ 3.3317 -0.0584 -0.0490 C 0 0 0
+ -1.6636 -1.0362 0.4847 O 0 0 0
+ -2.4604 0.6846 -0.4397 O 0 5 0
+ -0.2686 1.7657 0.0000 H 0 0 0
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+ 5 7 2 0
+ 5 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4245-77-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ 1.2973 0.0288 0.1782 N 0 0 0
+ -0.0296 0.4104 0.0555 C 0 0 0
+ 1.6378 -1.3809 0.3861 C 0 0 0
+ 2.2326 0.9141 0.1041 N 0 0 0
+ -1.0314 -0.5007 0.2913 N 0 0 0
+ -0.3266 1.6304 -0.2829 N 0 0 0
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+ -3.2615 -0.9189 0.3560 O 0 0 0
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+ 0.7071 -1.1722 0.0000 H 0 0 0
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+ 7 17 1 0
+ 7 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+427-51-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 58 62 1 V2000
+ -2.3494 -0.7917 -0.5501 C 0 0 2
+ -2.8984 -2.1660 -0.3110 C 0 0 2
+ -0.9341 -0.6320 -0.0007 C 0 0 2
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+ -3.1517 -2.5078 1.1571 C 0 0 0
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+ 1.0224 0.8471 0.0935 C 0 0 1
+ -1.2587 1.8336 -0.1887 C 0 0 0
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+ -3.5481 3.0663 0.3774 Cl 0 0 0
+ -6.2615 -1.1154 0.6894 O 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4342-03-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -0.3188 -0.6526 -0.0021 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4345-03-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 92 93 1 V2000
+ -2.5166 1.4043 0.6703 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+461-89-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ -0.0318 -1.0067 -0.0001 N 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+470-82-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+471-80-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 53 56 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+477-30-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 54 1 V2000
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+ 27 51 1 0
+ 27 52 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+481-49-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 83 90 1 V2000
+ -2.7814 0.0367 -0.1138 C 0 0 0
+ -3.4660 -1.1807 0.0521 C 0 0 0
+ -3.4876 1.1698 -0.4796 C 0 0 0
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+ 45 83 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+488-41-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 0.5564 -0.5250 -0.0056 C 0 0 1
+ -0.5564 0.5250 0.0056 C 0 0 1
+ 1.9173 0.1741 0.0019 C 0 0 1
+ 0.4405 -1.3542 1.1524 O 0 0 0
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+ 9 23 1 0
+ 10 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+50-07-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 45 1 V2000
+ 0.8873 -1.6157 -0.6928 C 0 0 2
+ 0.0288 -1.7207 0.5082 N 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+50-24-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 57 1 V2000
+ 0.8009 -1.3432 -0.4306 C 0 0 1
+ -0.4940 -1.0740 0.3136 C 0 0 1
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+ 24 54 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50-27-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 48 1 V2000
+ 1.7257 -0.5993 -0.3424 C 0 0 1
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+ 21 45 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50-28-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 47 1 V2000
+ 1.9733 -0.7369 -0.5489 C 0 0 1
+ 0.5460 -0.8065 -0.0465 C 0 0 1
+ 2.5697 0.5828 0.0153 C 0 0 2
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50-44-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 15 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+50-55-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 84 89 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50-76-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+176182 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50-89-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
+ 0.7278 -0.6460 0.4759 C 0 0 2
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+ 16 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+51-21-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 12 12 1 V2000
+ -0.5926 0.8264 0.0017 C 0 0 0
+ -1.0817 -0.5040 0.0003 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+51-98-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 53 56 1 V2000
+ -1.2645 -0.1198 -0.2286 C 0 0 2
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+512-04-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 72 77 1 V2000
+ -3.8282 -0.3112 0.2837 C 0 0 2
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+51481-10-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 44 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+517-28-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+518-28-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 56 1 V2000
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+ 30 52 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+518-34-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 88 94 1 V2000
+ 1.0085 -1.2880 0.5037 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+518-75-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ -1.1161 0.5727 0.0902 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+520-26-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 77 81 1 V2000
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+ 43 77 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+521-31-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.5087 -0.8155 0.0021 C 0 0 0
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+ 13 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+53-43-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 49 52 1 V2000
+ 0.6216 0.8191 -0.0914 C 0 0 2
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+ 21 49 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+54-11-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.9711 0.1148 -0.8513 C 0 0 1
+ -0.4744 0.0061 -0.4393 C 0 0 0
+ 1.6757 1.0305 0.0646 N 0 0 0
+ 1.6470 -1.2669 -0.7260 C 0 0 0
+ -1.4236 0.8620 -0.9762 C 0 0 0
+ -0.8715 -0.9521 0.4744 C 0 0 0
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+ -2.7418 0.7250 -0.5682 C 0 0 0
+ -2.1345 -1.0535 0.8394 N 0 0 0
+ -3.0632 -0.2531 0.3535 C 0 0 0
+ 0.5197 0.9510 0.0000 H 0 0 0
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+ 8 21 1 0
+ 8 22 1 0
+ 9 23 1 0
+ 9 24 1 0
+ 10 25 1 0
+ 12 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+54-42-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 2.3835 -0.8135 0.4178 C 0 0 2
+ 0.9645 -1.1623 0.3123 N 0 0 0
+ 2.5133 0.6005 0.6816 O 0 0 0
+ 3.0687 -1.0242 -0.9506 C 0 0 0
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+ -1.6558 -1.8564 0.1213 C 0 0 0
+ -2.7235 1.0040 -0.1613 I 0 0 0
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+ 12 25 1 0
+ 12 26 1 0
+ 13 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+546-80-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 0.8024 -0.0629 -0.4400 C 0 0 1
+ -0.1478 -1.2629 -0.4960 C 0 0 2
+ 0.4298 -0.6824 -1.7884 C 0 0 0
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+ 9 22 1 0
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+ 10 25 1 0
+ 10 26 1 0
+ 10 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+555-30-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ -2.2677 -0.5745 0.0600 C 0 0 1
+ -2.1157 0.9017 -0.2020 C 0 0 0
+ -1.2779 -1.0047 1.1445 C 0 0 0
+ -3.6951 -0.8651 0.5280 C 0 0 0
+ -1.9958 -1.3217 -1.1752 N 0 0 0
+ -2.3767 1.3972 -1.4218 O 0 0 0
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+ -1.9416 -1.7278 0.0000 H 0 0 0
+ -0.8111 -1.8681 0.0000 H 0 0 0
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+ -1.0292 -1.4922 0.0000 H 0 0 0
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+ 12 26 1 0
+ 14 27 1 0
+ 15 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+56-04-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -1.1164 1.2655 0.0020 C 0 0 0
+ -1.8383 0.1241 0.0011 C 0 0 0
+ 0.2500 1.2028 0.0017 N 0 0 0
+ -1.8129 2.6018 -0.0029 C 0 0 0
+ -1.1610 -1.1193 -0.0002 C 0 0 0
+ 0.8817 0.0149 0.0005 C 0 0 0
+ 0.1872 -1.1381 -0.0004 N 0 0 0
+ -1.7903 -2.1619 -0.0006 O 0 0 0
+ 2.5931 -0.0308 -0.0005 S 0 0 0
+ -2.8507 0.1571 0.0000 H 0 0 0
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+ -0.9147 3.0700 0.0000 H 0 0 0
+ -2.2811 3.5000 0.0000 H 0 0 0
+ -2.7111 2.1336 0.0000 H 0 0 0
+ 0.6793 -2.0234 0.0000 H 0 0 0
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+ 3 6 1 0
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+ 6 9 2 0
+ 6 7 1 0
+ 2 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 7 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+56-86-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ 1.1329 -0.5366 -0.4636 C 0 0 1
+ -0.1221 0.2067 -0.0017 C 0 0 0
+ 2.3573 0.2315 -0.0369 C 0 0 0
+ 1.1594 -1.8753 0.1408 N 0 0 0
+ -1.3651 -0.5731 -0.4349 C 0 0 0
+ 2.8824 1.1623 -0.8490 O 0 0 0
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+ -2.6012 0.1591 0.0201 C 0 0 0
+ -3.8164 -0.3429 -0.2505 O 0 0 0
+ -2.4985 1.1980 0.6284 O 0 0 0
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+ 6 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+57-63-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 49 1 V2000
+ -1.5538 0.8496 -0.4181 C 0 0 2
+ -2.1677 -0.2956 0.4347 C 0 0 1
+ -0.0895 0.9234 -0.0376 C 0 0 1
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+ 22 46 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+57-83-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 53 56 1 V2000
+ 0.7339 0.3410 0.3033 C 0 0 1
+ -0.0542 -0.9153 -0.1051 C 0 0 2
+ 2.0141 0.4089 -0.5302 C 0 0 2
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+ -3.5454 0.0318 0.8482 C 0 0 2
+ -2.2415 0.3693 -1.2597 C 0 0 0
+ -3.6708 -1.5118 0.8842 C 0 0 0
+ 4.7394 0.3316 0.3962 C 0 0 0
+ -4.5989 0.6002 -0.0673 C 0 0 0
+ 5.9478 0.4316 0.3522 O 0 0 0
+ -5.2218 1.9377 0.2395 C 0 0 0
+ -4.9440 -0.0162 -1.0468 O 0 0 0
+ 1.2752 -0.5792 0.0000 H 0 0 0
+ -0.5564 -1.8574 0.0000 H 0 0 0
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+ -0.3250 2.6506 0.0000 H 0 0 0
+ -0.8823 -1.8940 0.0000 H 0 0 0
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+ -5.6725 2.9055 0.0000 H 0 0 0
+ -6.1896 1.4870 0.0000 H 0 0 0
+ 1 2 1 0
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+ 1 4 1 0
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+ 17 48 1 0
+ 18 49 1 0
+ 18 50 1 0
+ 22 51 1 0
+ 22 52 1 0
+ 22 53 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+574-25-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -0.0344 -0.2402 -0.0748 N 0 0 0
+ -1.2187 0.3848 -0.3730 C 0 0 0
+ 1.3089 0.2504 -0.3930 C 0 0 2
+ -0.3367 -1.3986 0.5772 C 0 0 0
+ -2.2332 -0.4509 0.1225 C 0 0 0
+ -1.5547 1.5184 -0.9810 N 0 0 0
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+ 1.8670 1.0408 0.8112 C 0 0 1
+ -1.6273 -1.5185 0.6947 N 0 0 0
+ -3.5690 -0.0464 -0.0489 C 0 0 0
+ -2.8193 1.8569 -1.1188 C 0 0 0
+ 3.5284 -0.3325 -0.3234 C 0 0 1
+ 3.3607 0.6485 0.8580 C 0 0 1
+ 1.7503 2.4421 0.5566 O 0 0 0
+ -3.8075 1.1048 -0.6701 N 0 0 0
+ -4.8958 -1.0421 0.5452 S 0 0 0
+ 4.4768 -1.4624 0.0826 C 0 0 0
+ 4.1650 1.8079 0.6322 O 0 0 0
+ 4.5619 -2.4169 -0.9775 O 0 0 0
+ 0.7099 1.0333 0.0000 H 0 0 0
+ 0.3014 -2.1500 0.0000 H 0 0 0
+ 0.9158 1.2998 0.0000 H 0 0 0
+ -3.0098 2.8241 0.0000 H 0 0 0
+ 4.4229 0.0818 0.0000 H 0 0 0
+ 4.3230 0.4347 0.0000 H 0 0 0
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+ -5.6843 -1.6338 0.0000 H 0 0 0
+ 5.4363 -1.6886 0.0000 H 0 0 0
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+ 4.6494 -3.3988 0.0000 H 0 0 0
+ 1 2 1 0
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+ 16 27 1 0
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+ 17 29 1 0
+ 18 30 1 0
+ 19 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+58-61-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ -0.3758 -0.3523 0.0006 N 0 0 0
+ -1.6076 0.1772 -0.2900 C 0 0 0
+ 0.9216 0.2078 -0.3860 C 0 0 2
+ -0.5802 -1.4919 0.7200 C 0 0 0
+ -2.5489 -0.6961 0.2803 C 0 0 0
+ -2.0367 1.2524 -0.9432 N 0 0 0
+ 1.8878 -0.8582 -0.5122 O 0 0 0
+ 1.4604 1.0956 0.7576 C 0 0 1
+ -1.8557 -1.6900 0.8859 N 0 0 0
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+ 16 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+ 18 31 1 0
+ 19 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+58-85-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ -2.2943 0.0889 -1.1500 C 0 0 1
+ -3.4939 0.5455 -0.3214 C 0 0 1
+ -1.0167 0.9102 -0.9206 C 0 0 1
+ -2.0584 -1.2951 -0.7082 N 0 0 0
+ -3.8226 -0.6239 0.5097 N 0 0 0
+ -3.2107 1.7450 0.5953 C 0 0 0
+ -1.3743 1.7990 0.6478 S 0 0 0
+ 0.1673 -0.0361 -0.7120 C 0 0 0
+ -2.9643 -1.6138 0.2269 C 0 0 0
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+ 10 27 1 0
+ 12 28 1 0
+ 12 29 1 0
+ 13 30 1 0
+ 13 31 1 0
+ 15 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+58-94-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 24 1 V2000
+ -1.2661 0.0525 0.0298 C 0 0 0
+ -1.2129 -1.3424 0.0626 C 0 0 0
+ -0.1073 0.7949 -0.0117 C 0 0 0
+ -2.8395 0.8515 0.0497 S 0 0 0
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+ -2.3553 -2.0899 0.0931 N 0 0 0
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+ -3.7409 -0.3630 -0.6387 N 0 0 0
+ -3.2406 0.9497 1.4093 O 0 0 0
+ -2.7804 1.9131 -0.8930 O 0 0 0
+ 1.1887 -1.2238 0.0184 C 0 0 0
+ -3.5232 -1.6513 -0.2384 C 0 0 0
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+ -0.1552 1.8300 0.0000 H 0 0 0
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+ -4.3227 -2.3105 0.0000 H 0 0 0
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+ 7 11 1 0
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+ 3 18 1 0
+ 5 19 1 0
+ 8 20 1 0
+ 12 21 1 0
+ 15 22 1 0
+ 15 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+583-39-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ -0.6975 0.7160 -0.0029 C 0 0 0
+ -0.6696 -0.6882 -0.0009 C 0 0 0
+ 0.6252 1.1281 -0.0025 N 0 0 0
+ -1.9124 1.3844 0.0002 C 0 0 0
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+ -1.8720 -1.4000 -0.0004 C 0 0 0
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+ -3.0909 0.6669 0.0053 C 0 0 0
+ -3.0692 -0.7199 -0.0019 C 0 0 0
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+ -1.9352 2.4232 0.0000 H 0 0 0
+ -1.8627 -2.4390 0.0000 H 0 0 0
+ -4.0007 1.1688 0.0000 H 0 0 0
+ -3.9631 -1.2496 0.0000 H 0 0 0
+ 4.2007 -0.0240 0.0000 H 0 0 0
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+ 3 11 1 0
+ 4 12 1 0
+ 6 13 1 0
+ 8 14 1 0
+ 9 15 1 0
+ 10 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+59-14-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 1.8061 -0.8596 0.4318 C 0 0 2
+ 0.3544 -1.0147 0.3104 N 0 0 0
+ 2.1238 0.5296 0.6665 O 0 0 0
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+ -2.3334 -1.3507 0.0904 C 0 0 0
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+ 13 27 1 0
+ 16 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+59-30-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 51 53 1 V2000
+ -6.5004 -0.5672 -1.0205 C 0 0 0
+ -5.7897 -0.2147 0.1404 C 0 0 0
+ -5.8395 -0.8912 -2.1227 N 0 0 0
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+ 31 51 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+59-92-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 25 1 V2000
+ -2.4681 0.7063 -0.1731 C 0 0 0
+ -2.9349 -0.5626 0.1558 C 0 0 0
+ -1.1345 0.8864 -0.5036 C 0 0 0
+ -3.3199 1.7664 -0.1755 O 0 0 0
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+ 1.8244 1.3644 1.0650 N 0 0 0
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+ 12 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+613-92-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ 0.2863 0.0968 -0.0013 C 0 0 0
+ -1.1820 0.2863 -0.0003 C 0 0 0
+ 1.1352 1.2037 0.0000 C 0 0 0
+ 0.8264 -1.1889 0.0023 C 0 0 0
+ -1.9711 -0.7477 -0.0015 N 0 0 0
+ -1.7152 1.5641 0.0019 N 0 0 0
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+ -3.3754 -0.5665 -0.0005 O 0 0 0
+ 3.0325 -0.2575 -0.0022 C 0 0 0
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+ -1.0854 2.3893 0.0000 H 0 0 0
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+ 9 17 1 0
+ 10 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+616-91-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 19 18 1 V2000
+ -0.2042 0.4440 -0.2003 C 0 0 2
+ 0.3526 -0.7056 0.5171 N 0 0 0
+ 0.6457 1.6602 0.0633 C 0 0 0
+ -1.6318 0.7048 0.2842 C 0 0 0
+ 1.2678 -1.4941 -0.0805 C 0 0 0
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+ -2.6549 -0.7592 -0.0330 S 0 0 0
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+ 1.6305 -1.2518 -1.2122 O 0 0 0
+ -0.7841 -0.3185 0.0000 H 0 0 0
+ -0.4069 -1.2894 0.0000 H 0 0 0
+ -1.3270 1.6130 0.0000 H 0 0 0
+ -2.4873 1.1360 0.0000 H 0 0 0
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+ -3.2037 -1.5445 0.0000 H 0 0 0
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+ 4 13 1 0
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+ 6 15 1 0
+ 8 16 1 0
+ 9 17 1 0
+ 9 18 1 0
+ 9 19 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6219-89-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 0.7391 0.1501 -0.0008 C 0 0 0
+ -0.7441 0.1730 -0.0011 C 0 0 0
+ 1.4378 0.1402 -1.2072 C 0 0 0
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+ -1.4608 -1.0230 0.0015 C 0 0 0
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+ 14 26 1 0
+ 15 27 1 0
+ 15 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6285-57-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 19 1 V2000
+ -0.5191 0.4438 -0.0041 C 0 0 0
+ -0.9267 -0.9094 -0.0034 C 0 0 0
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+ -3.1300 -0.1332 0.0023 C 0 0 0
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+ 3.2157 0.2372 0.0011 N 0 3 0
+ -4.5087 -0.1944 0.0063 N 0 0 0
+ 4.0792 -0.6219 0.0033 O 0 0 0
+ 3.5279 1.4145 0.0001 O 0 5 0
+ 1.0566 1.8240 0.0000 H 0 0 0
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+ 11 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+636-26-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
+ -1.1359 0.7625 0.0017 C 0 0 0
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+ 8 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6379-69-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 51 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+67-97-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 72 74 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+673-06-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+68-22-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 51 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+68-23-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 51 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+70-00-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 32 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+70-25-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ -0.1514 -0.2119 0.0905 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+700-02-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 17 1 V2000
+ -0.6048 0.5284 -0.0021 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+7059-24-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+165172 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+71-58-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 62 65 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+73-03-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
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+ 18 31 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+77-06-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 51 1 V2000
+ 0.7181 -0.9171 0.7656 C 0 0 2
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+ 25 47 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+77-73-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 24 1 V2000
+ -0.3167 0.8072 -0.7105 C 0 0 0
+ -0.3704 -0.7462 -0.7063 C 0 0 0
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+ 10 22 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+80-56-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.0804 0.7836 0.6312 C 0 0 1
+ -1.0765 0.3597 -0.2894 C 0 0 0
+ -0.4338 -0.3061 1.6006 C 0 0 0
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+ 10 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+80-78-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 72 77 1 V2000
+ -2.1750 1.1869 0.8675 C 0 0 1
+ -2.6031 -0.2981 1.1050 C 0 0 1
+ -0.7533 1.1056 0.3231 C 0 0 2
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+ 29 72 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+81-25-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 69 72 1 V2000
+ 1.2861 -0.8865 -0.6183 C 0 0 1
+ 0.0863 -0.9204 0.3092 C 0 0 1
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+ 28 69 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+87-33-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ 0.6061 -0.4280 -0.5765 C 0 0 0
+ -0.6367 0.5047 -0.5485 C 0 0 0
+ 1.7452 0.5267 -0.1313 C 0 0 1
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+ 9 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+87-44-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 40 1 V2000
+ -0.6922 1.2762 0.0000 C 0 0 2
+ -0.6922 -0.4398 0.0000 C 0 0 2
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+ 13 34 1 0
+ 13 35 1 0
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+ 15 38 1 0
+ 15 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+89-65-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 20 1 V2000
+ 0.3097 -0.0460 0.7086 C 0 0 2
+ -0.7457 -1.0146 0.2282 C 0 0 0
+ -0.2542 1.2623 0.5734 O 0 0 0
+ 1.5499 -0.1612 -0.1800 C 0 0 1
+ -1.8082 -0.2731 -0.1413 C 0 0 0
+ -0.6438 -2.3606 0.1784 O 0 0 0
+ -1.4984 1.1355 0.0745 C 0 0 0
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+ -2.9812 -0.7600 -0.6355 O 0 0 0
+ -2.2532 2.0601 -0.1614 O 0 0 0
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+ 8 16 1 0
+ 8 17 1 0
+ 9 18 1 0
+ 10 19 1 0
+ 12 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+932-53-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -0.7372 0.7950 0.0017 C 0 0 0
+ -1.1807 -0.6021 0.0004 C 0 0 0
+ 0.5846 1.0652 0.0016 N 0 0 0
+ -1.5512 1.6998 -0.0022 O 0 0 0
+ -0.2859 -1.5507 -0.0009 N 0 0 0
+ -2.6499 -0.9374 0.0010 C 0 0 0
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+ 1.0756 -1.2249 -0.0009 N 0 0 0
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+ 0.9038 2.0230 0.0000 H 0 0 0
+ -2.8745 0.0469 0.0000 H 0 0 0
+ -3.6342 -1.1620 0.0000 H 0 0 0
+ -2.4253 -1.9217 0.0000 H 0 0 0
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+ 5 8 1 0
+ 7 9 2 0
+ 7 8 1 0
+ 3 10 1 0
+ 6 11 1 0
+ 6 12 1 0
+ 6 13 1 0
+ 8 14 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+951-78-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ 0.5284 -0.5009 0.4894 C 0 0 2
+ -0.8509 -0.0901 0.2153 N 0 0 0
+ 1.3861 0.6611 0.4874 O 0 0 0
+ 1.0460 -1.3755 -0.6740 C 0 0 0
+ -1.8616 -0.9439 0.4599 C 0 0 0
+ -1.0996 1.1602 -0.2818 C 0 0 0
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+ -3.1380 -0.5925 0.2174 N 0 0 0
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+ -2.3708 1.5387 -0.5343 C 0 0 0
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+ -3.4245 0.6286 -0.2777 C 0 0 0
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+ -4.5791 0.9473 -0.4974 O 0 0 0
+ -0.0827 -1.2835 0.0000 H 0 0 0
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+ -0.3656 1.8289 0.0000 H 0 0 0
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+ -3.8534 -1.2811 0.0000 H 0 0 0
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+ 7 21 1 0
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+ 9 23 1 0
+ 11 24 1 0
+ 12 25 1 0
+ 12 26 1 0
+ 13 27 1 0
+ 15 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+958-09-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 33 1 V2000
+ -0.2875 -0.1863 0.0308 N 0 0 0
+ -1.5326 0.3204 -0.2437 C 0 0 0
+ 0.9952 0.4357 -0.3069 C 0 0 2
+ -0.4629 -1.3717 0.6805 C 0 0 0
+ -2.4513 -0.6136 0.2637 C 0 0 0
+ -1.9890 1.4179 -0.8387 N 0 0 0
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+ 1.5155 1.2351 0.9083 C 0 0 0
+ -1.7331 -1.6190 0.8191 N 0 0 0
+ -3.8226 -0.3424 0.1171 C 0 0 0
+ -3.2829 1.6303 -0.9530 C 0 0 0
+ 3.2596 0.0575 -0.3186 C 0 0 1
+ 3.0395 0.9805 0.9004 C 0 0 1
+ -4.1841 0.7815 -0.4928 N 0 0 0
+ -4.7742 -1.2251 0.5971 N 0 0 0
+ 4.3188 -0.9928 0.0217 C 0 0 0
+ 3.7276 2.2156 0.6931 O 0 0 0
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+ 0.3484 1.1693 0.0000 H 0 0 0
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+ -3.5685 2.5657 0.0000 H 0 0 0
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+ -5.7087 -0.9367 0.0000 H 0 0 0
+ -4.5567 -2.1786 0.0000 H 0 0 0
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+ 17 30 1 0
+ 18 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+96-50-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ -0.8965 -0.1610 0.0017 C 0 0 0
+ -0.1713 -1.2632 0.0009 N 0 0 0
+ 0.3208 1.0774 0.0003 S 0 0 0
+ -2.2760 -0.0262 -0.0016 N 0 0 0
+ 1.1477 -1.2126 -0.0005 C 0 0 0
+ 1.7475 0.0017 -0.0012 C 0 0 0
+ -2.7008 0.9095 0.0000 H 0 0 0
+ -2.8739 -0.8620 0.0000 H 0 0 0
+ 1.7067 -2.0749 0.0000 H 0 0 0
+ 2.7474 0.2390 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
+ 5 6 2 0
+ 4 7 1 0
+ 4 8 1 0
+ 5 9 1 0
+ 6 10 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+100-11-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -2.2857 0.0002 0.1074 C 0 0 0
+ -1.6190 -1.1969 0.2918 C 0 0 0
+ -1.6191 1.1974 0.2882 C 0 0 0
+ -3.7116 -0.0004 -0.2896 N 0 3 0
+ -0.2860 -1.1964 0.6569 C 0 0 0
+ -0.2857 1.1979 0.6534 C 0 0 0
+ -4.2990 1.0542 -0.4520 O 0 0 0
+ -4.2977 -1.0554 -0.4538 O 0 5 0
+ 0.3808 0.0011 0.8377 C 0 0 0
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+ 2.9555 -0.0004 -0.3797 Br 0 0 0
+ -2.1394 -2.0828 0.0000 H 0 0 0
+ -2.1399 2.0830 0.0000 H 0 0 0
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+ 10 11 1 0
+ 6 9 2 0
+ 2 12 1 0
+ 3 13 1 0
+ 5 14 1 0
+ 6 15 1 0
+ 10 16 1 0
+ 10 17 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+105-54-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 19 1 V2000
+ -0.0051 -0.1391 -0.0011 C 0 0 0
+ -1.2717 0.6775 0.0007 C 0 0 0
+ 1.1889 0.4742 0.0003 O 0 0 0
+ -0.0644 -1.3459 0.0013 O 0 0 0
+ -2.4820 -0.2585 -0.0014 C 0 0 0
+ 2.4092 -0.3126 -0.0014 C 0 0 0
+ -3.7679 0.5706 0.0004 C 0 0 0
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+ -0.5558 1.5521 0.0000 H 0 0 0
+ -2.0598 1.4877 0.0000 H 0 0 0
+ -3.1979 -1.1331 0.0000 H 0 0 0
+ -1.6939 -1.0687 0.0000 H 0 0 0
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+ -3.1554 1.5205 0.0000 H 0 0 0
+ -4.7178 1.1831 0.0000 H 0 0 0
+ -4.3804 -0.3793 0.0000 H 0 0 0
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+ 7 17 1 0
+ 8 18 1 0
+ 8 19 1 0
+ 8 20 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+107-13-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 6 1 V2000
+ 0.7917 -0.5149 0.0000 C 0 0 0
+ -0.5848 -0.1199 0.0000 C 0 0 0
+ 1.7490 0.4092 0.0000 C 0 0 0
+ -1.6767 0.1934 0.0000 N 0 0 0
+ 1.0329 -1.4832 0.0000 H 0 0 0
+ 2.7082 0.1340 0.0000 H 0 0 0
+ 1.5078 1.3775 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 2 4 3 0
+ 1 5 1 0
+ 3 6 1 0
+ 3 7 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1122-54-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.2486 0.0094 0.0033 C 0 0 0
+ 0.4708 -1.1920 0.0029 C 0 0 0
+ 0.4725 1.2103 0.0009 C 0 0 0
+ -1.7241 0.0103 0.0001 C 0 0 0
+ 1.8515 -1.1451 0.0003 C 0 0 0
+ 1.8526 1.1618 -0.0017 C 0 0 0
+ -2.4768 1.3159 0.0005 C 0 0 0
+ -2.3288 -1.0357 -0.0029 O 0 0 0
+ 2.4899 0.0079 -0.0020 N 0 0 0
+ -0.0247 -2.1020 0.0000 H 0 0 0
+ -0.0219 2.1208 0.0000 H 0 0 0
+ 2.3927 -2.0287 0.0000 H 0 0 0
+ 2.3947 2.0448 0.0000 H 0 0 0
+ -1.5792 1.8334 0.0000 H 0 0 0
+ -2.9943 2.2135 0.0000 H 0 0 0
+ -3.3744 0.7984 0.0000 H 0 0 0
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+ 2 10 1 0
+ 3 11 1 0
+ 5 12 1 0
+ 6 13 1 0
+ 7 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1837-57-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 47 1 V2000
+ -4.1624 0.3804 -0.2207 C 0 0 0
+ -4.8963 -0.6736 0.3814 C 0 0 0
+ -2.8491 0.1519 -0.6814 C 0 0 0
+ -4.7497 1.6518 -0.3491 C 0 0 0
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+ -2.3136 -1.1378 -0.5202 C 0 0 0
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+ -3.1357 -2.1734 0.1113 C 0 0 0
+ -6.7479 0.8190 0.6906 C 0 0 0
+ -1.0136 -1.4551 -0.9497 C 0 0 0
+ -6.5849 3.0901 -0.0185 O 0 0 0
+ -2.5910 -3.4605 0.2685 C 0 0 0
+ -0.5356 -2.7145 -0.7744 C 0 0 0
+ -7.8971 2.9996 0.5401 C 0 0 0
+ -1.3110 -3.7127 -0.1719 C 0 0 0
+ -8.5926 4.3580 0.4311 C 0 0 0
+ -0.7752 -4.9891 -0.0137 N 0 0 0
+ 11.9248 1.6224 -0.0014 C 0 0 0
+ 11.1452 0.5026 0.6383 C 0 0 0
+ 13.3088 1.1127 -0.4084 C 0 0 0
+ 11.2285 2.0865 -1.1597 O 0 0 0
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+ 10.1005 0.1392 0.1521 O 0 0 0
+ -4.1459 2.4455 0.0000 H 0 0 0
+ -6.8317 -1.1973 0.0000 H 0 0 0
+ -1.1230 1.0546 0.0000 H 0 0 0
+ -2.5192 2.0716 0.0000 H 0 0 0
+ -7.7402 0.9184 0.0000 H 0 0 0
+ -0.3532 -0.7078 0.0000 H 0 0 0
+ -3.2200 -4.2344 0.0000 H 0 0 0
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+ -8.8378 2.6685 0.0000 H 0 0 0
+ -7.6954 2.0229 0.0000 H 0 0 0
+ -7.7049 4.8125 0.0000 H 0 0 0
+ -9.0471 5.2457 0.0000 H 0 0 0
+ -9.4803 3.9035 0.0000 H 0 0 0
+ -1.3785 -5.7831 0.0000 H 0 0 0
+ 0.2141 -5.1146 0.0000 H 0 0 0
+ 12.3768 2.5113 0.0000 H 0 0 0
+ 12.9642 0.1769 0.0000 H 0 0 0
+ 14.2446 0.7681 0.0000 H 0 0 0
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+ 1 2 1 0
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+ 1 4 1 0
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+ 20 41 1 0
+ 22 42 1 0
+ 22 43 1 0
+ 22 44 1 0
+ 23 45 1 0
+ 24 46 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2402-78-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ -0.0001 -0.5433 0.0000 N 0 0 0
+ -1.1526 0.0997 0.0001 C 0 0 0
+ 1.1526 0.0998 0.0001 C 0 0 0
+ -1.1910 1.4828 -0.0001 C 0 0 0
+ -2.6372 -0.8000 0.0000 Cl 0 0 0
+ 1.1911 1.4824 -0.0001 C 0 0 0
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+ -0.0001 2.1919 0.0000 C 0 0 0
+ -2.1010 1.9835 0.0000 H 0 0 0
+ 2.1011 1.9830 0.0000 H 0 0 0
+ 0.0000 3.2305 0.0000 H 0 0 0
+ 1 2 2 0
+ 1 3 1 0
+ 2 4 1 0
+ 2 5 1 0
+ 3 6 2 0
+ 3 7 1 0
+ 4 8 2 0
+ 6 8 1 0
+ 4 9 1 0
+ 6 10 1 0
+ 8 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+311-45-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 32 1 V2000
+ -1.9618 -0.2707 -0.1109 P 0 0 0
+ -1.0203 -1.1878 -1.0408 O 0 0 0
+ -1.7557 1.2778 -0.5003 O 0 0 0
+ -3.5022 -0.6805 -0.3371 O 0 0 0
+ -1.6006 -0.4744 1.3098 O 0 0 0
+ 0.2647 -0.8851 -0.7184 C 0 0 0
+ -1.0186 1.8775 0.5670 C 0 0 0
+ -4.2696 0.0530 0.6195 C 0 0 0
+ 0.8392 -1.4218 0.4244 C 0 0 0
+ 1.0061 -0.0431 -1.5349 C 0 0 0
+ -0.7873 3.3581 0.2581 C 0 0 0
+ -5.7513 -0.2923 0.4576 C 0 0 0
+ 2.1460 -1.1128 0.7497 C 0 0 0
+ 2.3121 0.2627 -1.2053 C 0 0 0
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+ 4.2805 0.0598 0.2881 N 0 3 0
+ 4.9289 0.8027 -0.4269 O 0 0 0
+ 4.7840 -0.4121 1.2918 O 0 5 0
+ -0.6598 1.0373 0.0000 H 0 0 0
+ -0.1121 1.9908 0.0000 H 0 0 0
+ -3.5234 0.5801 0.0000 H 0 0 0
+ -4.6438 0.8865 0.0000 H 0 0 0
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+ 0.1153 3.2171 0.0000 H 0 0 0
+ -0.6463 4.2607 0.0000 H 0 0 0
+ -1.6899 3.4991 0.0000 H 0 0 0
+ -5.9586 0.5974 0.0000 H 0 0 0
+ -6.6410 -0.4996 0.0000 H 0 0 0
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+ 12 28 1 0
+ 12 29 1 0
+ 12 30 1 0
+ 13 31 1 0
+ 14 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+32795-47-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 48 49 1 V2000
+ -4.9054 -0.3518 -0.3750 C 0 0 0
+ -5.9345 0.7074 -0.6804 C 0 0 0
+ -3.7583 -0.0449 0.3252 C 0 0 0
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+ -9.5816 -0.1808 -1.0835 C 0 0 0
+ -4.1281 3.6153 0.7596 C 0 0 0
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+ 10.2009 -0.1782 -1.3571 C 0 0 0
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+ 23 47 1 0
+ 25 48 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+562-10-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 56 1 V2000
+ -5.0666 -0.3082 0.5837 C 0 0 0
+ -5.5855 -1.6760 0.2218 C 0 0 0
+ -3.6695 -0.1419 0.0439 C 0 0 0
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+ 25 55 1 0
+ 27 56 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+57-55-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 12 1 V2000
+ 0.5329 0.0807 -0.3535 C 0 0 0
+ -0.6995 0.7345 0.2747 C 0 0 0
+ 1.7834 0.8728 0.0334 C 0 0 0
+ 0.6538 -1.2618 0.1208 O 0 0 0
+ -1.8675 -0.0053 -0.0867 O 0 0 0
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+ -1.3999 1.5055 0.0000 H 0 0 0
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+ 0.7472 -2.2992 0.0000 H 0 0 0
+ -2.7475 -0.5627 0.0000 H 0 0 0
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+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 5 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+615-50-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ -6.9241 0.0052 -0.0962 S 0 0 0
+ -7.7561 -0.9622 0.7334 O 0 0 0
+ -5.6801 -0.7421 -0.5549 O 0 0 0
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+ 11 23 1 0
+ 13 24 1 0
+ 14 25 1 0
+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+78-83-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 14 1 V2000
+ 0.5725 0.0000 -0.3520 C 0 0 0
+ -0.6358 -0.6965 0.2771 C 0 0 0
+ 0.6499 1.4422 0.1529 C 0 0 0
+ 1.8506 -0.7457 0.0369 C 0 0 0
+ -1.8295 0.0000 -0.0862 O 0 0 0
+ -0.3347 0.5571 0.0000 H 0 0 0
+ -1.3228 -1.5098 0.0000 H 0 0 0
+ 0.0469 -1.5134 0.0000 H 0 0 0
+ 1.7130 1.3851 0.0000 H 0 0 0
+ 0.7070 2.5053 0.0000 H 0 0 0
+ -0.4132 1.4993 0.0000 H 0 0 0
+ 1.3141 -1.6652 0.0000 H 0 0 0
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+ -2.7490 0.5365 0.0000 H 0 0 0
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+ 2 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 4 14 1 0
+ 5 15 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+80-71-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 16 1 V2000
+ -0.1457 -0.5605 -0.0016 C 0 0 0
+ -1.1693 0.2866 -0.0006 C 0 0 0
+ 1.1430 0.1322 -0.0006 C 0 0 0
+ -0.2802 -1.9140 0.0021 O 0 0 0
+ -0.6758 1.7115 0.0012 C 0 0 0
+ -2.6205 -0.1198 -0.0012 C 0 0 0
+ 0.8600 1.6192 0.0012 C 0 0 0
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+ -0.3903 -3.0223 0.0000 H 0 0 0
+ -0.5081 2.8126 0.0000 H 0 0 0
+ -1.7571 1.9787 0.0000 H 0 0 0
+ -2.9209 0.9527 0.0000 H 0 0 0
+ -3.6930 -0.4202 0.0000 H 0 0 0
+ -2.3201 -1.1923 0.0000 H 0 0 0
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+ 6 12 1 0
+ 6 13 1 0
+ 6 14 1 0
+ 7 15 1 0
+ 7 16 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+90-33-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ -0.1630 0.6110 -0.0040 C 0 0 0
+ -0.0309 -0.7900 -0.0021 C 0 0 0
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+ -3.7868 0.9117 0.0054 O 0 0 0
+ -1.5397 2.2092 0.0000 H 0 0 0
+ -1.0753 -2.6363 0.0000 H 0 0 0
+ 3.3442 -0.9201 0.0000 H 0 0 0
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+ -3.2575 -1.6317 0.0000 H 0 0 0
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+ 9 16 1 0
+ 10 17 1 0
+ 10 18 1 0
+ 10 19 1 0
+ 11 20 1 0
+ 13 21 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+91-66-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ -0.1675 0.0015 -0.0010 C 0 0 0
+ 1.2292 -0.0005 -0.0008 N 0 0 0
+ -0.8642 -0.5642 -1.0611 C 0 0 0
+ -0.8632 0.5641 1.0619 C 0 0 0
+ 1.9603 -0.9491 0.8429 C 0 0 0
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+ -2.2454 -0.5610 -1.0579 C 0 0 0
+ -2.2440 0.5639 1.0587 C 0 0 0
+ 1.9739 -2.3237 0.1711 C 0 0 0
+ 1.9876 2.3186 -0.1685 C 0 0 0
+ -2.9346 0.0044 -0.0010 C 0 0 0
+ -0.5648 -1.4112 0.0000 H 0 0 0
+ -0.5637 1.4110 0.0000 H 0 0 0
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+ 10 23 1 0
+ 10 24 1 0
+ 10 25 1 0
+ 11 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+96-12-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 10 1 V2000
+ -0.4994 0.7407 -0.0509 C 0 0 0
+ -1.7184 1.4129 0.5840 C 0 0 0
+ 0.7666 1.1763 0.6896 C 0 0 0
+ -0.6905 -1.2122 0.0706 Br 0 0 0
+ -3.2103 0.8995 -0.2886 Cl 0 0 0
+ 2.3330 0.3126 -0.1263 Br 0 0 0
+ -0.3974 1.9196 0.0000 H 0 0 0
+ -0.9126 2.2795 0.0000 H 0 0 0
+ -2.3635 2.4049 0.0000 H 0 0 0
+ 1.5724 2.0429 0.0000 H 0 0 0
+ 0.1215 2.1683 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
+ 1 7 1 0
+ 2 8 1 0
+ 2 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97-88-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 1.2895 -0.3784 -0.0013 C 0 0 0
+ 0.0970 0.2500 -0.0003 O 0 0 0
+ 2.5328 0.4050 -0.0004 C 0 0 0
+ 1.3365 -1.5928 0.0022 O 0 0 0
+ -1.1315 -0.5241 -0.0012 C 0 0 0
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+ -2.3320 0.4245 0.0002 C 0 0 0
+ -3.6264 -0.3911 -0.0007 C 0 0 0
+ -4.8269 0.5574 0.0007 C 0 0 0
+ -1.9082 -1.3061 0.0000 H 0 0 0
+ -0.4423 -1.3842 0.0000 H 0 0 0
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+ -1.5553 1.2065 0.0000 H 0 0 0
+ -3.0212 1.2846 0.0000 H 0 0 0
+ -4.4030 -1.1731 0.0000 H 0 0 0
+ -2.9372 -1.2512 0.0000 H 0 0 0
+ -4.1436 1.4222 0.0000 H 0 0 0
+ -5.6917 1.2407 0.0000 H 0 0 0
+ -5.5102 -0.3074 0.0000 H 0 0 0
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+ 10 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+101-26-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 27 1 V2000
+ -4.2575 -0.9586 0.0337 C 0 0 0
+ -5.1690 0.0167 0.2905 O 0 0 0
+ -3.1502 -1.1199 0.8532 C 0 0 0
+ -4.4250 -1.8129 -1.0516 C 0 0 0
+ -4.9774 1.2606 -0.1889 C 0 0 0
+ -2.2639 -2.0647 0.6084 N 0 3 0
+ -3.4698 -2.7918 -1.2726 C 0 0 0
+ -5.8206 2.2534 0.1570 N 0 0 0
+ -4.0442 1.4878 -0.9334 O 0 0 0
+ -2.3903 -2.8873 -0.4142 C 0 0 0
+ -1.1069 -2.2039 1.4963 C 0 0 0
+ -6.9457 1.9796 1.0545 C 0 0 0
+ -5.6122 3.6065 -0.3645 C 0 0 0
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+ -2.7458 -0.3451 0.0000 H 0 0 0
+ -5.2626 -2.0626 0.0000 H 0 0 0
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+ 12 24 1 0
+ 13 25 1 0
+ 13 26 1 0
+ 13 27 1 0
+ 14 28 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+10510-77-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 43 1 V2000
+ -5.6631 -1.2499 -0.1584 C 0 0 0
+ -6.5624 -0.3189 -0.4571 N 0 3 0
+ -4.3922 -0.8742 0.4733 C 0 0 0
+ -5.9013 -2.6119 -0.4432 C 0 0 0
+ -6.3038 0.9548 -0.1803 C 0 0 0
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+ -3.4593 -1.8896 0.7759 C 0 0 0
+ -4.9609 -3.5375 -0.1258 C 0 0 0
+ -5.0330 1.3303 0.4513 C 0 0 0
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+ -3.7543 -3.1807 0.4792 C 0 0 0
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+ -5.4905 4.5798 0.0000 H 0 0 0
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+ 19 37 1 0
+ 19 38 1 0
+ 23 39 1 0
+ 23 40 1 0
+ 23 41 1 0
+ 22 42 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+107-06-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 8 7 1 V2000
+ 0.4913 0.5864 0.0000 C 0 0 0
+ -0.4913 -0.5864 0.0000 C 0 0 0
+ 2.1803 -0.0447 0.0000 Cl 0 0 0
+ -2.1803 0.0447 0.0000 Cl 0 0 0
+ 1.1048 1.7915 0.0000 H 0 0 0
+ -0.6368 1.3321 0.0000 H 0 0 0
+ -1.1048 -1.7915 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 2 4 1 0
+ 1 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1070-11-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 42 39 1 V2000
+ -3.7064 -2.8122 -0.1449 C 0 0 2
+ -4.0511 -1.5426 0.5089 N 0 0 0
+ -4.1406 -3.9785 0.7452 C 0 0 0
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+ -5.3840 0.4934 0.2350 C 0 0 0
+ -6.3147 1.1912 -0.6621 N 0 0 0
+ -6.6593 2.4607 -0.0083 C 0 0 2
+ -8.1675 2.6958 -0.1140 C 0 0 0
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+ -8.8439 2.2603 1.1874 C 0 0 0
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+ -4.6920 -2.7672 0.0000 H 0 0 0
+ -3.2348 -0.9886 0.0000 H 0 0 0
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+ 14 40 1 0
+ 15 41 1 0
+ 16 42 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1146-04-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 40 1 V2000
+ 1.7937 -0.7885 -0.1962 C 0 0 0
+ 0.4122 -1.4053 -0.1895 C 0 0 0
+ 1.9311 0.5791 0.4820 C 0 0 1
+ 2.9846 -1.7439 -0.0978 C 0 0 0
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+ 3.2162 1.1319 0.1904 O 0 0 0
+ -0.5043 0.8848 -0.1343 C 0 0 0
+ -2.1045 -0.9194 -0.2049 C 0 0 2
+ 1.0639 2.6461 -0.3881 O 0 0 0
+ -1.6921 1.4820 -0.1635 C 0 0 0
+ -2.7990 0.4559 -0.2110 C 0 0 0
+ -2.4616 -1.6281 0.9834 O 0 0 0
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+ -3.7018 0.5956 1.0164 C 0 0 0
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+ -1.8381 2.5117 0.0000 H 0 0 0
+ -2.9296 -2.5569 0.0000 H 0 0 0
+ -3.4099 1.6442 0.0000 H 0 0 0
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+ -3.8309 -0.3928 0.0000 H 0 0 0
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+ 18 37 1 0
+ 18 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1149-99-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 41 1 V2000
+ 2.2009 -0.6076 -0.0230 C 0 0 0
+ 0.9240 -1.3796 -0.2730 C 0 0 0
+ 3.0898 -1.0869 1.1270 C 0 0 0
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+ -0.3153 0.6846 0.2663 C 0 0 0
+ -1.6366 -1.2662 -0.2524 C 0 0 2
+ 0.9773 2.4981 1.0827 O 0 0 0
+ -1.5775 1.0810 0.3998 C 0 0 0
+ -2.5238 -0.0574 0.1016 C 0 0 1
+ -1.8549 -2.3116 0.6971 O 0 0 0
+ -3.4227 0.3014 -1.0834 C 0 0 0
+ -3.3763 -0.3721 1.3325 C 0 0 0
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+ -2.6532 -1.4868 0.0000 H 0 0 0
+ -1.8715 2.0789 0.0000 H 0 0 0
+ -2.0675 -3.3299 0.0000 H 0 0 0
+ -4.4188 0.0013 0.0000 H 0 0 0
+ -3.4680 -0.7379 0.0000 H 0 0 0
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+ -4.3522 -0.7324 0.0000 H 0 0 0
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+ -4.8505 2.2644 0.0000 H 0 0 0
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+ 18 36 1 0
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+ 18 38 1 0
+ 19 39 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1195-92-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 25 1 V2000
+ -1.6517 0.1768 -0.0255 C 0 0 0
+ -1.0119 -1.0746 0.4873 C 0 0 0
+ -1.3352 -0.9180 -0.8927 O 0 0 0
+ -0.8431 1.4172 -0.3188 C 0 0 0
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+ 1.1917 0.0421 -0.0472 C 0 0 0
+ 2.6454 0.0664 0.3492 C 0 0 0
+ 3.5743 -0.1161 -0.5562 C 0 0 0
+ -1.2458 -2.1024 0.0000 H 0 0 0
+ -0.6206 2.4476 0.0000 H 0 0 0
+ -1.8160 1.8230 0.0000 H 0 0 0
+ -2.9784 1.4467 0.0000 H 0 0 0
+ -4.1801 0.5646 0.0000 H 0 0 0
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+ 0.3961 2.4205 0.0000 H 0 0 0
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+ 6 8 1 0
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+ 6 17 1 0
+ 6 18 1 0
+ 7 19 1 0
+ 7 20 1 0
+ 8 21 1 0
+ 9 22 1 0
+ 10 23 1 0
+ 10 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1198-27-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -2.4745 0.4679 -0.1544 C 0 0 0
+ -3.3199 -0.4905 0.4590 C 0 0 0
+ -1.1947 0.0780 -0.5975 C 0 0 0
+ -2.9254 1.7896 -0.3043 C 0 0 0
+ -2.8697 -1.8118 0.6161 C 0 0 0
+ -4.5963 -0.0996 0.9004 C 0 0 0
+ -0.7872 -1.2320 -0.4256 C 0 0 0
+ -0.3456 1.0067 -1.2052 N 0 0 0
+ -4.1653 2.1331 0.1402 C 0 0 0
+ -1.6287 -2.1648 0.1804 C 0 0 0
+ -5.0015 1.1888 0.7333 C 0 0 0
+ 0.4469 -1.6149 -0.8515 O 0 0 0
+ 9.7472 0.3790 0.3363 Cl 0 0 0
+ -2.2605 2.4946 0.0000 H 0 0 0
+ -3.5372 -2.5144 0.0000 H 0 0 0
+ -5.2790 -0.7874 0.0000 H 0 0 0
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+ -0.6380 1.9306 0.0000 H 0 0 0
+ -4.4405 3.0623 0.0000 H 0 0 0
+ -1.3610 -3.0962 0.0000 H 0 0 0
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+ 9 19 1 0
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+ 11 21 1 0
+ 12 22 1 0
+ 13 23 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1229-35-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 45 1 V2000
+ -2.0789 -0.3095 -0.5369 N 0 0 0
+ -2.4849 -0.9087 0.6553 C 0 0 0
+ -1.2046 -0.9226 -1.4340 C 0 0 0
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+ -1.6927 -1.8452 1.3077 C 0 0 0
+ -3.7165 -0.5519 1.1938 C 0 0 0
+ -0.2688 -1.8602 -1.0152 C 0 0 0
+ -1.2822 -0.5788 -2.7794 C 0 0 0
+ -1.5531 2.0788 -0.5060 C 0 0 0
+ -0.1292 -2.3346 0.6713 S 0 0 0
+ -2.1422 -2.4147 2.4954 C 0 0 0
+ -4.1542 -1.1234 2.3736 C 0 0 0
+ 0.5823 -2.4435 -1.9493 C 0 0 0
+ -0.4331 -1.1641 -3.6993 C 0 0 0
+ -2.0077 3.4503 -1.0387 C 0 0 0
+ -1.4910 2.2427 1.0300 C 0 0 0
+ -3.3666 -2.0545 3.0238 C 0 0 0
+ 0.4990 -2.0961 -3.2836 C 0 0 0
+ -2.2187 4.3238 0.1360 N 0 0 0
+ -1.3511 3.7752 1.2096 C 0 0 0
+ -1.6737 5.6421 -0.2148 C 0 0 0
+ 12.0940 0.4415 0.7355 Cl 0 0 0
+ -3.1188 1.7025 0.0000 H 0 0 0
+ -3.3462 0.6003 0.0000 H 0 0 0
+ -3.9844 0.2630 0.0000 H 0 0 0
+ -1.7627 0.1317 0.0000 H 0 0 0
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+ 21 41 1 0
+ 21 42 1 0
+ 22 43 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1253-28-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 68 71 1 V2000
+ 1.5352 1.2173 -0.0328 C 0 0 1
+ 0.0670 1.0320 -0.4023 C 0 0 2
+ 1.5293 1.6848 1.4441 C 0 0 0
+ 2.2487 -0.0409 -0.1595 O 0 0 0
+ 2.1661 2.2674 -0.9104 C 0 0 0
+ -0.5957 0.6527 0.9493 C 0 0 1
+ -0.2449 -0.0876 -1.3766 C 0 0 0
+ -0.5122 2.3520 -0.9150 C 0 0 0
+ 0.0458 1.6659 1.9037 C 0 0 0
+ 3.5586 -0.1014 0.1271 C 0 0 0
+ 2.8492 1.8668 -2.1926 C 0 0 0
+ 2.1243 3.4300 -0.5863 O 0 0 0
+ -2.0957 0.7867 0.7607 C 0 0 1
+ -1.7661 -0.0882 -1.5951 C 0 0 0
+ 4.3284 -1.3711 -0.1304 C 0 0 0
+ 4.1206 0.8621 0.5916 O 0 0 0
+ -2.5255 -0.2554 -0.2821 C 0 0 2
+ -2.8115 0.4972 2.0830 C 0 0 0
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+ 28 68 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+128-44-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.3691 0.7472 -0.1980 C 0 0 0
+ -2.1840 -0.1814 0.4727 C 0 0 0
+ -0.0211 -0.2412 -0.7865 S 0 0 0
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+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13010-07-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 20 1 V2000
+ 0.7165 0.2082 0.3457 N 0 0 0
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+ 11 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+13010-10-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ 0.0256 0.9686 0.0439 N 0 0 0
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+ 14 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+132-20-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 50 50 1 V2000
+ -5.8057 -0.1717 -0.5461 C 0 0 0
+ -7.1338 0.4831 -0.8261 C 0 0 0
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+ 25 50 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+135-51-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 28 1 V2000
+ -2.6028 -0.2217 0.0749 C 0 0 0
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+ 16 28 1 0
+ 19 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+13849-08-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 34 1 V2000
+ -0.5817 0.8717 0.0986 C 0 0 0
+ -0.5484 -0.5240 0.1211 C 0 0 0
+ 0.5639 1.6037 0.0382 C 0 0 0
+ -2.0413 1.2804 0.1634 C 0 0 0
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+ -2.7215 -0.0326 0.6173 C 0 0 2
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+ 15 31 1 0
+ 16 32 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+139-33-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 35 1 V2000
+ -1.4981 -1.6341 0.2261 N 0 0 0
+ -2.0051 -0.2769 0.4686 C 0 0 0
+ -0.2103 -1.7350 0.9255 C 0 0 0
+ -2.4197 -2.5562 0.9032 C 0 0 0
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+ -4.1507 1.3463 1.4436 C 0 0 0
+ -4.9199 1.8698 -2.0912 C 0 0 0
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+ -3.6652 3.6401 1.1054 O 0 0 0
+ -4.4050 3.0996 3.0162 O 0 0 0
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+ -1.1267 -0.1031 0.0000 H 0 0 0
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+ -3.4587 -5.6047 0.0000 H 0 0 0
+ -5.0596 3.7105 0.0000 H 0 0 0
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+ 12 37 1 0
+ 20 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+140-64-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 75 74 1 V2000
+ -14.9473 3.3729 -0.5768 C 0 0 0
+ -15.9649 4.2934 -0.7926 C 0 0 0
+ -13.7504 3.7782 0.0009 C 0 0 0
+ -15.1247 2.0728 -0.9259 O 0 0 0
+ -15.7904 5.6125 -0.4342 C 0 0 0
+ -13.5690 5.0954 0.3616 C 0 0 0
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+ -12.7631 -0.8295 -0.5885 C 0 0 0
+ -13.2118 7.8423 1.1047 N 0 0 0
+ -15.3519 8.3035 0.3295 N 0 0 0
+ -12.8972 -2.3081 -0.9582 C 0 0 0
+ -11.6068 -3.0443 -0.5925 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+142-04-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ -3.2650 0.8671 0.0192 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+142-47-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 18 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+143-67-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+124131 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+144-55-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 7 5 1 V2000
+ -2.7015 0.0000 -0.0306 C 0 0 0
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+ 1 2 1 0
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+ 2 6 1 0
+ 4 7 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+14448-67-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ -2.3088 1.0556 -0.2960 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1456-55-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 50 54 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+14919-77-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 34 1 V2000
+ -1.2739 -1.5643 0.3524 C 0 0 0
+ -2.0532 -2.6943 0.5475 C 0 0 0
+ -0.0169 -1.6782 -0.2118 C 0 0 0
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+ 19 35 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+151-21-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 42 1 V2000
+ 0.5662 -0.7742 -0.7268 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+15307-79-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
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+ 14 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1605-06-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 30 1 V2000
+ 0.7647 -2.0775 -0.5048 C 0 0 1
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+ 15 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+17372-87-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 40 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+1818-71-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
+ 0.5521 -0.5601 0.0600 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+18296-45-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 62 64 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+18559-59-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 50 51 1 V2000
+ 0.5451 -1.6454 0.4156 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1934-21-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 46 45 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+1947-37-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 94 97 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+19622-55-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 21 22 1 V2000
+ 0.1496 -0.3941 -0.2982 C 0 0 0
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+ 13 21 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+203-33-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 36 1 V2000
+ 0.2132 0.9845 -0.0019 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+20325-40-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 37 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2058-46-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 59 61 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2068-78-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+123130 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+20830-81-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 67 71 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+21313-86-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 29 1 V2000
+ 0.6963 -0.1730 -0.0019 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2163-68-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 29 1 V2000
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+ 14 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+21794-55-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 50 1 V2000
+ 0.8072 0.4483 0.1429 C 0 0 0
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+ 28 47 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+21884-44-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 70 77 1 V2000
+ -2.1861 -0.0907 0.8789 C 0 0 2
+ -3.3970 0.3398 0.1635 C 0 0 0
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+ 44 70 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2244-21-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ -2.0706 1.2595 -0.6225 N 0 0 0
+ -2.9022 0.6755 0.4365 C 0 0 0
+ -0.9735 0.3173 -0.8735 C 0 0 0
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+ -0.3808 -1.8673 -1.5098 O 0 0 0
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+ 7 16 1 0
+ 9 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+22897-08-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 44 1 V2000
+ 1.7019 0.2487 0.1182 C 0 0 0
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+ 2.4735 1.5473 0.2328 C 0 0 1
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+ 26 40 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2298-13-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 34 1 V2000
+ 0.1449 -1.1917 0.2862 C 0 0 0
+ -0.9557 -0.3831 0.3481 N 0 0 0
+ 1.3465 -0.7887 0.8755 C 0 0 0
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+ 17 33 1 0
+ 18 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+23165-19-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ -2.6751 0.9665 -0.0155 N 0 3 0
+ -3.4726 0.3432 1.0489 C 0 0 0
+ -1.6320 -0.0006 -0.3818 C 0 0 0
+ -3.5255 1.2532 -1.1785 C 0 0 0
+ -2.0604 2.2063 0.4774 C 0 0 0
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+ -3.7775 1.3372 0.0000 H 0 0 0
+ -4.5099 0.4140 0.0000 H 0 0 0
+ -0.7507 -0.5522 0.0000 H 0 0 0
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+ -4.5107 1.5853 0.0000 H 0 0 0
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+ -1.1289 1.7445 0.0000 H 0 0 0
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+ 9 24 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+23537-16-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 62 69 1 V2000
+ -1.3784 -1.1659 0.1341 C 0 0 2
+ -0.5679 -2.3751 0.6132 C 0 0 0
+ -1.0565 -0.9794 -1.3728 C 0 0 2
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+23541-50-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 69 72 1 V2000
+ -0.2215 1.0454 -1.6250 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+23815-63-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 28 1 V2000
+ -0.3523 -0.2609 -0.0561 C 0 0 0
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+ 18 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+24169-02-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 44 45 1 V2000
+ -1.2024 -0.6538 -0.0381 C 0 0 0
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+ 26 44 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+25013-15-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 38 1 V2000
+ -7.9170 -0.9551 -0.0911 C 0 0 0
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+ 18 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+25316-40-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 70 73 1 V2000
+ -0.4298 1.1108 -1.5359 C 0 0 0
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+ 40 70 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2592-95-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -1.0046 0.2616 -0.2338 C 0 0 0
+ -1.8835 -0.6673 0.3498 C 0 0 0
+ 0.1260 -0.4435 -0.5713 N 0 0 0
+ -1.3880 1.5924 -0.3623 C 0 0 0
+ -3.1373 -0.2321 0.7995 C 0 0 0
+ -1.2716 -1.8683 0.3453 N 0 0 0
+ -0.1026 -1.7721 -0.1832 N 0 0 0
+ 1.2922 0.0701 -1.1888 O 0 0 0
+ -2.6184 1.9906 0.0797 C 0 0 0
+ -3.4875 1.0796 0.6663 C 0 0 0
+ 9.9486 0.4849 0.5721 O 0 0 0
+ -0.6728 2.2847 0.0000 H 0 0 0
+ -3.8664 -0.9097 0.0000 H 0 0 0
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+ -2.8627 2.9555 0.0000 H 0 0 0
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+ 1 2 2 0
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+ 9 10 1 0
+ 4 12 1 0
+ 5 13 1 0
+ 8 14 1 0
+ 9 15 1 0
+ 10 16 1 0
+ 11 17 1 0
+ 11 18 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+27046-19-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 27 1 V2000
+ 0.4303 0.6436 0.2813 P 0 0 0
+ -0.8439 -0.4503 0.3914 N 0 0 0
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+ 11 26 1 0
+ 11 27 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+27833-64-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 55 57 1 V2000
+ -4.1591 -0.3922 0.3187 C 0 0 0
+ -5.2526 0.5799 0.1520 C 0 0 0
+ -2.9389 0.0750 0.7516 N 0 0 0
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+ 30 55 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2898-11-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
+ -1.5690 -1.2220 -0.4971 C 0 0 0
+ -2.1985 0.0813 -0.1993 C 0 0 0
+ -0.3500 -1.6662 0.2182 C 0 0 0
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+ 20 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+2958-05-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 64 67 1 V2000
+ 1.4344 -1.0604 -0.3823 C 0 0 1
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+ 27 64 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+29767-20-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 78 85 1 V2000
+ 3.5086 0.4290 -1.1926 C 0 0 2
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+ 2.5052 -0.5439 -1.7753 C 0 0 2
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+ 46 78 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+299-11-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 37 1 V2000
+ -5.8954 1.0694 -0.1159 C 0 0 0
+ -6.8007 0.0913 0.4998 C 0 0 0
+ -4.7088 0.6864 -0.5742 N 0 3 0
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+ 15 32 1 0
+ 21 33 1 0
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+ 21 35 1 0
+ 20 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+299-75-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 29 1 V2000
+ 4.2760 0.0843 -0.1539 S 0 0 0
+ 2.9803 -0.7142 -0.1546 O 0 0 0
+ 4.6279 0.2993 1.6126 C 0 0 0
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+ 14 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+2997-92-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 33 1 V2000
+ -5.9610 1.5333 -0.4635 C 0 0 0
+ -6.8372 1.7282 0.7470 C 0 0 0
+ -4.8132 0.6959 -0.1059 N 0 0 0
+ -6.7656 0.8497 -1.5708 C 0 0 0
+ -5.4653 2.8934 -0.9587 C 0 0 0
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+ -6.5127 1.1841 1.8745 N 0 0 0
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+ 15 35 1 0
+ 16 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+302-70-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 20 1 V2000
+ -2.3320 -0.3723 -0.3825 N 0 3 0
+ -3.3192 0.3675 0.4151 C 0 0 0
+ -1.1439 -0.6435 0.4377 C 0 0 0
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+ 7 21 1 0
+ 10 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+304-20-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 22 22 1 V2000
+ -2.3592 -0.3745 -0.3667 C 0 0 0
+ -3.3292 0.7892 -0.4759 C 0 0 0
+ -1.0807 -0.1048 0.3835 C 0 0 0
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+ -2.8556 2.0143 -0.1440 C 0 0 0
+ -4.6574 0.5006 -0.8146 C 0 0 0
+ -0.8170 1.1953 0.6453 N 0 0 0
+ -0.2786 -1.0649 0.7565 N 0 0 0
+ -4.2556 -1.8873 -0.2998 C 0 0 0
+ -1.6253 2.1430 0.3611 N 0 0 0
+ -5.0968 -0.7821 -0.7357 C 0 0 0
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+ -1.7261 -1.1420 0.0000 H 0 0 0
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+ 12 21 1 0
+ 13 22 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+3054-01-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 27 1 V2000
+ 1.0968 0.4011 -0.9329 C 0 0 0
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+ 12 26 1 0
+ 14 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3081-61-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 25 1 V2000
+ 0.5695 -0.5838 0.4154 C 0 0 0
+ -0.6788 0.2022 0.0093 C 0 0 0
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+ 12 25 1 0
+ 12 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+316-42-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 79 81 1 V2000
+ -2.1006 2.4216 -1.2127 C 0 0 1
+ -2.7626 3.4244 -0.3080 C 0 0 0
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+ 36 78 1 0
+ 37 79 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+320-51-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 17 1 V2000
+ -1.1495 -1.0412 -0.0007 C 0 0 0
+ -0.8937 -2.4166 -0.0020 F 0 0 0
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+ 3.7651 -0.9801 0.0039 N 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+33069-62-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+113119 1 V2000
+ -3.3547 -0.1305 0.4632 C 0 0 1
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3311-98-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 23 1 V2000
+ 0.9665 1.1726 0.0415 C 0 0 0
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+ 14 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+33237-74-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 57 1 V2000
+ -0.1862 -0.5410 -1.2614 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3387-36-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 35 1 V2000
+ -3.7501 0.9224 -0.1903 C 0 0 2
+ -4.6718 0.0003 0.4777 N 0 0 0
+ -2.5633 0.2067 -0.5965 O 0 0 0
+ -3.2490 1.9743 0.8240 C 0 0 1
+ -5.9155 -0.1669 -0.0076 C 0 0 0
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+ 20 35 1 0
+ 21 36 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3414-62-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 33 35 1 V2000
+ -0.0155 -0.2988 -0.0345 N 0 0 0
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+ 20 33 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+343-94-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ -2.6361 0.2073 -0.1815 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+34381-68-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 53 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+352-11-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 15 15 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3546-10-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+103107 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3546-41-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+159168 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+362-74-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 59 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+366-70-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 36 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+372-47-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
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+ 7 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3778-76-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 31 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+379-79-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+172185 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+3836-23-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 68 71 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+38915-28-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 55 55 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+39013-93-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 57 58 1 V2000
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+ 30 57 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+40297-54-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 50 1 V2000
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+ 24 46 1 0
+ 25 47 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+41372-08-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 31 30 1 V2000
+ -3.0577 0.7565 0.3727 C 0 0 1
+ -2.2166 1.7354 -0.4054 C 0 0 0
+ -2.2087 0.1163 1.4728 C 0 0 0
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+ 16 31 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+43000-65-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 82 86 1 V2000
+ 6.1057 0.4666 0.4854 C 0 0 2
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4494-26-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 1.0958 -0.7276 0.4512 C 0 0 2
+ -0.3510 -0.5597 0.2934 N 0 0 0
+ 1.7164 0.5670 0.6083 O 0 0 0
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+ 16 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4691-65-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 38 1 V2000
+ -3.9287 0.5054 -0.1820 N 0 0 0
+ -4.9312 1.4196 -0.3559 C 0 0 0
+ -2.7256 0.6838 0.6347 C 0 0 2
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+ -1.6302 -0.5607 2.4194 C 0 0 1
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+ 23 38 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+480-81-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 47 49 1 V2000
+ 2.8361 -0.3136 -0.7287 C 0 0 2
+ 1.9300 -1.1704 0.1195 C 0 0 1
+ 4.0849 -0.1519 0.1150 N 0 0 0
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+ 24 47 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+4801-39-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 23 22 1 V2000
+ -2.5850 -0.9993 0.0998 C 0 0 0
+ -3.5940 -0.0301 0.1137 N 0 0 0
+ -1.5080 -0.8950 0.9700 C 0 0 0
+ -2.6614 -2.0710 -0.7805 C 0 0 0
+ -3.2805 1.2713 -0.0430 C 0 0 0
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+ -1.6640 -3.0259 -0.7918 C 0 0 0
+ -4.3476 2.3259 0.0993 C 0 0 0
+ -2.1396 1.5938 -0.2986 O 0 0 0
+ -0.5896 -2.9160 0.0723 C 0 0 0
+ -3.7562 3.6532 -0.1160 N 0 0 0
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+ -4.5576 -0.3120 0.0000 H 0 0 0
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+ -3.5982 -2.4322 0.0000 H 0 0 0
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+ -4.9627 1.5324 0.0000 H 0 0 0
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+ -2.7577 3.7579 0.0000 H 0 0 0
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+ 12 23 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+491-36-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ -0.4744 0.8955 -0.0026 C 0 0 0
+ -0.0830 -0.4620 -0.0014 C 0 0 0
+ 0.4834 1.8562 -0.0018 N 0 0 0
+ -1.8333 1.2155 0.0011 C 0 0 0
+ 1.3558 -0.7655 0.0007 C 0 0 0
+ -1.0479 -1.4667 -0.0018 C 0 0 0
+ 1.7469 1.5576 0.0002 C 0 0 0
+ -2.7713 0.2073 0.0058 C 0 0 0
+ 2.2133 0.2816 0.0014 N 0 0 0
+ 1.7599 -1.9138 0.0014 O 0 0 0
+ -2.3831 -1.1257 -0.0034 C 0 0 0
+ -2.1338 2.2040 0.0000 H 0 0 0
+ -0.7646 -2.4603 0.0000 H 0 0 0
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+ 8 15 1 0
+ 9 16 1 0
+ 11 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+4914-30-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 73 77 1 V2000
+ -2.4299 1.2606 -0.3233 C 0 0 1
+ -3.6754 0.4198 -0.2332 C 0 0 0
+ -2.3181 2.1665 0.8240 N 0 0 0
+ -1.2043 0.3391 -0.3414 C 0 0 0
+ -4.7339 0.7736 0.5769 C 0 0 0
+ -3.7482 -0.7403 -0.9915 C 0 0 0
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+ -4.8746 -1.5413 -0.9378 C 0 0 0
+ 0.0144 2.4142 0.1424 C 0 0 0
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+ 35 73 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+50-63-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 64 63 1 V2000
+ -10.7486 1.5967 0.1556 C 0 0 0
+ -11.9717 2.0060 -0.4269 C 0 0 0
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+ 31 64 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+514-10-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 52 54 1 V2000
+ 2.1108 0.3691 -1.0184 C 0 0 1
+ 1.2318 1.4024 -0.2998 C 0 0 1
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+518-47-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 41 1 V2000
+ -2.3278 0.4146 -0.3520 C 0 0 0
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+ 25 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+528-53-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 35 36 1 V2000
+ -1.7234 -0.4456 -0.1731 C 0 0 0
+ -2.8950 0.4350 -0.0555 C 0 0 0
+ -0.6816 -0.2687 0.6526 O 0 3 0
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+ -0.6173 -2.2870 -1.2541 C 0 0 0
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+ 23 35 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+531-85-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 29 1 V2000
+ -4.4871 -0.6481 0.0232 C 0 0 0
+ -5.5768 0.3575 -0.0143 C 0 0 0
+ -3.3790 -0.4464 0.8450 C 0 0 0
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+ 15 29 1 0
+ 16 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5323-95-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 54 1 V2000
+ 2.4337 -1.8497 -0.8391 C 0 0 1
+ 1.2048 -0.9715 -0.5956 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+535-83-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 18 1 V2000
+ -0.4411 0.1537 0.0032 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+53956-04-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+124129 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+54-21-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 16 1 V2000
+ -1.4989 0.1525 -0.0867 C 0 0 0
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+ 9 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5418-93-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 18 1 V2000
+ 0.9188 0.8768 -0.0027 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+54556-98-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 58 59 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+5461-85-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 24 23 1 V2000
+ 0.7336 -0.4281 -0.3698 N 0 0 0
+ -0.5165 0.1682 -0.3168 C 0 0 0
+ 1.9029 0.3565 -0.7739 C 0 0 0
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+ -2.8682 0.0376 0.1635 N 0 3 0
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+ 2.2163 1.4468 1.4522 C 0 0 0
+ -3.0658 1.0581 -0.4713 O 0 0 0
+ -3.7882 -0.5011 0.7525 O 0 5 0
+ 2.1026 1.2610 0.0000 H 0 0 0
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+ -1.5066 -1.4398 0.0000 H 0 0 0
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+ 11 23 1 0
+ 11 24 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+548-42-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 36 39 1 V2000
+ -1.5481 0.0853 0.0953 C 0 0 0
+ -0.6144 -0.9233 0.3579 C 0 0 0
+ -1.2833 1.5244 0.1159 C 0 0 0
+ -2.8964 -0.1079 -0.2262 C 0 0 0
+ 0.7632 -0.4588 0.7082 C 0 0 2
+ -1.0878 -2.1922 0.2646 C 0 0 0
+ 0.1182 2.0001 0.4174 C 0 0 0
+ -2.4391 2.1020 -0.1712 C 0 0 0
+ -3.4178 1.1414 -0.3784 N 0 0 0
+ -3.3522 -1.4226 -0.3080 C 0 0 0
+ 1.0740 0.8703 0.0171 C 0 0 1
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+ 18 35 1 0
+ 18 36 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+55-55-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 42 1 V2000
+ -14.0848 0.1542 -0.4443 S 0 0 0
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+ 23 43 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5550-12-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 40 1 V2000
+ -0.1306 -2.0967 0.0779 C 0 0 0
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+ 24 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+569-26-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 38 41 1 V2000
+ -1.5804 0.0735 0.0930 C 0 0 0
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+ 18 38 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+57-47-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 41 43 1 V2000
+ 1.7749 -0.8789 -0.4939 C 0 0 1
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+ 20 41 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+570-74-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 73 76 1 V2000
+ -0.8456 -2.9065 -0.5295 C 0 0 0
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+ 27 73 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+58-19-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 57 1 V2000
+ 0.9037 0.8825 -0.0725 C 0 0 2
+ 0.0092 -0.2399 0.4740 C 0 0 1
+ 2.2673 0.7260 0.5734 C 0 0 1
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+ 21 54 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+58-56-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 25 24 1 V2000
+ -2.2907 0.6288 0.2282 C 0 0 0
+ -3.0960 -0.4875 0.3889 C 0 0 0
+ -1.0885 0.4836 -0.4562 C 0 0 0
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+ 9 20 1 0
+ 11 21 1 0
+ 12 22 1 0
+ 12 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+581-64-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 28 29 1 V2000
+ -2.6592 1.0317 -0.3856 C 0 0 0
+ -3.3516 -0.0367 0.3611 C 0 0 0
+ -1.4118 0.9261 -0.7720 N 0 0 0
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+ 17 28 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+5858-81-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 43 43 1 V2000
+ 0.3033 1.2638 -0.4367 C 0 0 0
+ -0.6922 0.4328 0.2405 C 0 0 0
+ 1.5467 0.6935 -0.8105 C 0 0 0
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+ 17 42 1 0
+ 26 43 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+59-88-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 18 17 1 V2000
+ -3.1677 -0.4493 -0.0975 C 0 0 0
+ -4.0547 0.5194 -0.5489 C 0 0 0
+ -1.9700 -0.0682 0.4945 C 0 0 0
+ -3.4817 -1.8035 -0.2331 N 0 0 0
+ -3.7437 1.8578 -0.4081 C 0 0 0
+ -1.6653 1.2715 0.6321 C 0 0 0
+ -2.6082 -2.7550 0.2114 N 0 0 0
+ -2.5508 2.2336 0.1815 C 0 0 0
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+ -5.0054 0.2700 0.0000 H 0 0 0
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+ 9 18 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+593-51-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 7 1 V2000
+ -5.7285 0.5850 -0.0029 C 0 0 0
+ -4.8024 -0.5553 0.0028 N 0 0 0
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+ 1 2 1 0
+ 1 4 1 0
+ 1 5 1 0
+ 1 6 1 0
+ 2 7 1 0
+ 2 8 1 0
+ 3 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+59708-57-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 44 1 V2000
+ -4.0307 0.4010 -0.0300 C 0 0 0
+ -5.1335 1.1669 0.3181 C 0 0 0
+ -2.8730 0.5160 0.6725 O 0 0 0
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+ -3.4170 -1.1777 0.0000 H 0 0 0
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+ 19 45 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+598-57-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 8 1 V2000
+ 0.4154 -0.0096 -0.0016 N 0 3 0
+ -0.8067 -0.6947 -0.0011 N 0 0 0
+ 0.4309 1.2083 0.0001 O 0 0 0
+ 1.4624 -0.6320 0.0013 O 0 5 0
+ -2.0660 0.0539 0.0014 C 0 0 0
+ -0.8192 -1.6768 0.0000 H 0 0 0
+ -1.5641 0.8981 0.0000 H 0 0 0
+ -2.9102 0.5558 0.0000 H 0 0 0
+ -2.5679 -0.7903 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 2 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 5 7 1 0
+ 5 8 1 0
+ 5 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+60-57-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 31 1 V2000
+ -0.6413 0.8053 1.2452 C 0 0 1
+ -0.6473 -0.7546 1.2732 C 0 0 2
+ 0.4894 1.1471 0.2257 C 0 0 1
+ -1.9885 1.1856 0.5627 C 0 0 2
+ 0.4802 -1.1413 0.2663 C 0 0 2
+ -1.9977 -1.1488 0.6049 C 0 0 2
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+ -0.0620 0.6416 -1.1125 C 0 0 0
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+ -0.6502 1.7674 0.0000 H 0 0 0
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+ -2.0388 -2.1100 0.0000 H 0 0 0
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+ -2.9632 -0.5163 0.0000 H 0 0 0
+ -3.5418 -1.5732 0.0000 H 0 0 0
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+ 14 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+60254-83-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 56 1 V2000
+ -0.5002 0.1914 -0.0615 C 0 0 0
+ -0.5225 1.5629 -0.7394 C 0 0 0
+ -1.7907 -0.5319 -0.3487 C 0 0 0
+ 0.6242 -0.5914 -0.5801 N 0 0 0
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+ -1.7729 -1.5965 -0.9294 O 0 0 0
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+ -4.2192 -0.6989 -0.2395 C 0 0 0
+ 2.9841 -1.3295 -0.5100 C 0 0 0
+ 1.9792 0.1844 0.9959 O 0 0 0
+ 2.8946 3.1681 -0.7246 C 0 0 0
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+ 28 56 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6028-07-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ -1.9852 -1.0148 -0.2383 C 0 0 0
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+ 16 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+604-35-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 79 82 1 V2000
+ -2.6259 1.4932 1.2529 C 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+61-76-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 26 1 V2000
+ -2.6992 -0.6537 -0.1055 C 0 0 0
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+ -1.6048 -0.8566 0.7123 C 0 0 0
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+ 13 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+61-82-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 10 1 V2000
+ -2.0436 -0.0255 -0.0004 N 0 0 0
+ -0.7362 -0.0069 -0.0012 C 0 0 0
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+ 5 9 1 0
+ 6 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6109-97-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 33 1 V2000
+ -1.8855 -1.3376 -0.0767 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+611-53-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 30 1 V2000
+ 1.4074 3.4526 0.4951 O 0 0 0
+ 0.5787 2.5726 0.3637 C 0 0 0
+ 0.9778 1.2906 0.3703 N 0 0 0
+ -0.7172 2.9069 0.2208 N 0 0 0
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+ 17 29 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+62-33-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 39 35 1 V2000
+ -5.1162 -1.8897 0.1856 N 0 0 0
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+ 18 38 1 0
+ 20 39 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+621-44-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 26 1 V2000
+ -1.7380 0.0211 -0.8533 C 0 0 0
+ -2.5654 -0.0673 0.4306 C 0 0 0
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+ 16 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+624-18-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 18 1 V2000
+ -6.7272 1.3425 0.0636 C 0 0 0
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+ 10 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+6285-68-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ 0.2448 0.8179 -0.0028 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+63-45-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 56 55 1 V2000
+ -10.4417 0.1727 -0.1776 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+63-56-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 45 1 V2000
+ -1.3709 1.0593 0.0698 N 0 0 0
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+63166-73-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+109115 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+633-03-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 69 70 1 V2000
+ -4.7158 -0.7481 -0.6549 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+64-75-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 58 60 1 V2000
+ -2.0582 0.9608 1.0098 C 0 0 1
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+ 33 58 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+64-86-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 56 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6428-31-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 87 90 1 V2000
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+650-51-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 9 7 1 V2000
+ -1.2868 -0.1075 -0.0689 C 0 0 0
+ -2.0837 0.9912 0.5860 C 0 0 0
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+ 1 2 1 0
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+ 1 4 1 0
+ 1 5 1 0
+ 2 6 2 0
+ 2 7 1 0
+ 7 9 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6533-68-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 54 53 1 V2000
+ -10.9151 -2.6322 -1.1445 C 0 0 1
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+66357-59-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 45 44 1 V2000
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+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+6637-88-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 69 70 1 V2000
+ -1.5461 -0.6947 -0.6987 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+668-17-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 77 81 1 V2000
+ 0.1123 -0.5190 -0.4049 C 0 0 0
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+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+67199-66-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 33 1 V2000
+ 0.1268 0.3306 0.0035 C 0 0 0
+ -0.1793 -1.0038 0.0003 N 0 0 0
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+ 19 29 1 0
+ 19 30 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+68884-32-2
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 28 1 V2000
+ 0.4661 -0.5590 0.4309 C 0 0 0
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+ 14 26 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+69-74-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 32 32 1 V2000
+ -1.7627 -0.9742 0.4785 C 0 0 2
+ -2.7781 0.0486 0.2157 N 0 0 0
+ -0.7285 -0.4205 1.3210 O 0 0 0
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+ 18 32 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+69245-38-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+112118 1 V2000
+ -4.4116 1.6153 -0.1786 C 0 0 0
+ -3.4430 0.8289 0.4005 C 0 0 0
+ -4.1783 3.0631 -0.5269 C 0 0 2
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+ 59112 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+70-18-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 37 36 1 V2000
+ -1.3560 -1.0901 0.0003 C 0 0 1
+ -2.0281 0.1996 0.3951 C 0 0 0
+ -0.0250 -1.1535 0.6093 N 0 0 0
+ -2.1961 -2.2727 0.4867 C 0 0 0
+ -3.2693 0.4768 -0.0511 N 0 0 0
+ -1.4521 0.9882 1.1142 O 0 0 0
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+ 18 36 1 0
+ 19 37 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+71-33-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 11 11 1 V2000
+ -2.3214 0.9491 -0.0005 O 0 0 0
+ -1.1485 0.2746 -0.0012 C 0 0 0
+ -0.0001 0.9394 0.0005 N 0 0 0
+ -1.1453 -1.0545 0.0019 N 0 0 0
+ 1.1485 0.2745 -0.0002 C 0 0 0
+ 0.0000 -1.7139 0.0011 C 0 0 0
+ 2.3214 0.9491 0.0011 O 0 0 0
+ 1.1455 -1.0543 -0.0027 N 0 0 0
+ -3.1848 1.4456 0.0000 H 0 0 0
+ 0.0000 -2.7099 0.0000 H 0 0 0
+ 3.1848 1.4457 0.0000 H 0 0 0
+ 2 1 1 0
+ 3 2 2 0
+ 4 2 1 0
+ 5 3 1 0
+ 6 4 2 0
+ 7 5 1 0
+ 8 5 2 0
+ 6 8 1 0
+ 1 9 1 0
+ 6 10 1 0
+ 7 11 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+71376-34-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 10 9 1 V2000
+ -2.0887 0.6897 -0.0395 C 0 0 0
+ -2.9850 -0.4305 0.3514 C 0 0 0
+ -1.1221 -0.3177 -0.5510 C 0 0 0
+ -2.1304 1.9015 0.0259 O 0 0 0
+ -2.0220 -1.3213 -0.1537 C 0 0 0
+ -4.1891 -0.5424 0.9332 O 0 0 0
+ 0.0845 -0.2835 -1.1380 O 0 0 0
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+ -1.9761 -2.3041 0.0000 H 0 0 0
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+ 1 2 1 0
+ 1 3 1 0
+ 1 4 2 0
+ 2 5 1 0
+ 2 6 2 0
+ 3 7 1 0
+ 3 5 2 0
+ 5 9 1 0
+ 7 10 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+72-17-3
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 13 11 1 V2000
+ -1.7564 -0.6003 -0.3342 C 0 0 0
+ -2.6427 0.5919 -0.0804 C 0 0 0
+ -0.6117 -0.6101 0.6809 C 0 0 0
+ -2.5217 -1.7997 -0.2007 O 0 0 0
+ -2.1803 1.7227 -0.1454 O 0 0 0
+ -3.8245 0.4289 0.1907 O 0 0 0
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+ -1.3414 0.2166 0.0000 H 0 0 0
+ -0.6195 -1.5263 0.0000 H 0 0 0
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+ 2 5 2 0
+ 2 6 1 0
+ 1 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 3 11 1 0
+ 4 12 1 0
+ 6 13 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7336-20-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 40 39 1 V2000
+ -1.4448 -3.0718 0.1219 C 0 0 0
+ -2.2692 -1.9871 -0.1911 C 0 0 0
+ 0.0697 -2.8090 0.9832 S 0 0 0
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+ -1.8736 -0.6224 0.1978 C 0 0 0
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+ -3.0187 -4.5561 -0.9136 C 0 0 0
+ -2.6672 0.4187 -0.1039 C 0 0 0
+ -3.8363 -3.4781 -1.2371 C 0 0 0
+ -3.3958 -5.8493 -1.2777 N 0 0 0
+ -2.2715 1.7834 0.2850 C 0 0 0
+ -3.0962 2.8684 -0.0281 C 0 0 0
+ -1.0735 1.9965 0.9732 C 0 0 0
+ -4.6112 2.6055 -0.8884 S 0 0 0
+ -2.7228 4.1427 0.3372 C 0 0 0
+ -0.7070 3.2742 1.3351 C 0 0 0
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+ -5.4451 3.8698 -0.7381 O 0 0 0
+ -1.5271 4.3513 1.0168 C 0 0 0
+ -1.1521 5.6440 1.3847 N 0 0 0
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+ -0.4057 1.2559 0.0000 H 0 0 0
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+ -0.1838 5.8823 0.0000 H 0 0 0
+ -1.8426 6.3635 0.0000 H 0 0 0
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+ -5.9942 4.7022 0.0000 H 0 0 0
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+ 24 37 1 0
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+ 9 39 1 0
+ 22 40 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+7570-86-7
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 29 31 1 V2000
+ 0.9423 0.8257 0.6935 C 0 0 2
+ 0.1322 1.0569 -0.5836 C 0 0 2
+ 0.9514 2.0736 -0.0028 O 0 0 0
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+ -2.2507 0.1808 -0.1264 C 0 0 0
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+ -3.5895 0.4097 0.2059 C 0 0 0
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+ 10 22 1 0
+ 11 23 1 0
+ 12 24 1 0
+ 13 25 1 0
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+ 16 28 1 0
+ 17 29 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+79-92-5
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 26 27 1 V2000
+ 0.4900 -1.1854 -0.4501 C 0 0 1
+ -0.8309 -0.4995 0.0143 C 0 0 0
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+ 10 26 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+8048-52-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 60 63 1 V2000
+ -11.2930 0.7080 -0.0186 C 0 0 0
+ -11.9799 -0.3780 0.5781 C 0 0 0
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+ 34 60 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+83-95-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 34 36 1 V2000
+ 0.3310 0.4700 -0.1491 C 0 0 0
+ -0.0572 -0.8907 -0.1575 C 0 0 0
+ 1.7024 0.7882 -0.1317 C 0 0 0
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+ 19 34 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+86-54-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 20 21 1 V2000
+ -0.2740 0.3514 0.4165 C 0 0 0
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+ 12 20 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+868-14-4
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 17 15 1 V2000
+ -2.1468 -0.4878 -0.6246 C 0 0 2
+ -3.0704 -0.1432 0.5455 C 0 0 2
+ -0.9348 -1.2202 -0.1089 C 0 0 0
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+ 10 17 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+89925-00-8
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 14 14 1 V2000
+ -1.0732 0.2670 -0.3806 C 0 0 0
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+ 6 14 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+89930-60-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 61 63 1 V2000
+ -6.5055 -0.7718 -0.4382 C 0 0 0
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+ 30 61 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+9002-92-0
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 88 87 1 V2000
+ -0.4000 3.5300 -1.1259 C 0 0 0
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+ 12.0029 -0.5157 0.0000 H 0 0 0
+ 11.1824 -0.0999 0.0000 H 0 0 0
+ -9.6596 1.3271 0.0000 H 0 0 0
+ -10.8911 1.1034 0.0000 H 0 0 0
+ 11.5371 -2.0657 0.0000 H 0 0 0
+ 12.3576 -2.4815 0.0000 H 0 0 0
+ -11.3196 0.4327 0.0000 H 0 0 0
+ -11.8073 -0.4177 0.0000 H 0 0 0
+ 14.2301 -1.6416 0.0000 H 0 0 0
+ 13.4096 -1.2258 0.0000 H 0 0 0
+ 13.7642 -3.1915 0.0000 H 0 0 0
+ 14.5847 -3.6073 0.0000 H 0 0 0
+ -12.4404 -1.5454 0.0000 H 0 0 0
+ -12.9410 -2.3894 0.0000 H 0 0 0
+ 16.4572 -2.7674 0.0000 H 0 0 0
+ 15.6367 -2.3516 0.0000 H 0 0 0
+ -12.8948 -4.4413 0.0000 H 0 0 0
+ -11.7097 -3.9518 0.0000 H 0 0 0
+ 16.3208 -4.6249 0.0000 H 0 0 0
+ 17.5476 -4.2637 0.0000 H 0 0 0
+ 17.1863 -3.0369 0.0000 H 0 0 0
+ -14.2743 -2.8727 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 2 4 1 0
+ 3 5 1 0
+ 4 6 1 0
+ 5 7 1 0
+ 6 8 1 0
+ 7 9 1 0
+ 8 10 1 0
+ 9 11 1 0
+ 10 12 1 0
+ 11 13 1 0
+ 12 14 1 0
+ 13 15 1 0
+ 14 16 1 0
+ 15 17 1 0
+ 16 18 1 0
+ 17 19 1 0
+ 18 20 1 0
+ 19 21 1 0
+ 20 22 1 0
+ 21 23 1 0
+ 22 24 1 0
+ 23 25 1 0
+ 24 26 1 0
+ 25 27 1 0
+ 26 28 1 0
+ 27 29 1 0
+ 28 30 1 0
+ 29 31 1 0
+ 30 32 1 0
+ 31 33 1 0
+ 32 34 1 0
+ 1 35 1 0
+ 1 36 1 0
+ 2 37 1 0
+ 2 38 1 0
+ 5 39 1 0
+ 5 40 1 0
+ 6 41 1 0
+ 6 42 1 0
+ 7 43 1 0
+ 7 44 1 0
+ 8 45 1 0
+ 8 46 1 0
+ 11 47 1 0
+ 11 48 1 0
+ 12 49 1 0
+ 12 50 1 0
+ 13 51 1 0
+ 13 52 1 0
+ 14 53 1 0
+ 14 54 1 0
+ 15 55 1 0
+ 15 56 1 0
+ 17 57 1 0
+ 17 58 1 0
+ 18 59 1 0
+ 18 60 1 0
+ 19 61 1 0
+ 19 62 1 0
+ 20 63 1 0
+ 20 64 1 0
+ 21 65 1 0
+ 21 66 1 0
+ 23 67 1 0
+ 23 68 1 0
+ 24 69 1 0
+ 24 70 1 0
+ 25 71 1 0
+ 25 72 1 0
+ 26 73 1 0
+ 26 74 1 0
+ 27 75 1 0
+ 27 76 1 0
+ 29 77 1 0
+ 29 78 1 0
+ 30 79 1 0
+ 30 80 1 0
+ 31 81 1 0
+ 31 82 1 0
+ 32 83 1 0
+ 32 84 1 0
+ 33 85 1 0
+ 33 86 1 0
+ 33 87 1 0
+ 34 88 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+90597-22-1
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 30 31 1 V2000
+ 0.4795 -0.4867 0.3916 C 0 0 2
+ -0.9004 -0.0943 0.0946 N 0 0 0
+ 1.3254 0.7510 0.5807 C 0 0 0
+ 1.0900 -1.1958 -0.8395 C 0 0 1
+ -1.9013 -0.5122 0.8911 C 0 0 0
+ -1.1631 0.6966 -0.9835 C 0 0 0
+ 2.4491 0.6572 -0.0769 C 0 0 0
+ 2.5398 -0.6587 -0.8141 C 0 0 1
+ 1.1012 -2.6076 -0.6190 O 0 0 0
+ -3.1647 -0.1708 0.6442 N 0 0 0
+ -1.6473 -1.2156 1.8548 O 0 0 0
+ -2.4425 1.0525 -1.2477 C 0 0 0
+ 3.5156 1.7217 -0.0984 C 0 0 0
+ 3.3691 -1.5605 -0.0785 O 0 0 0
+ -3.4689 0.5930 -0.3969 C 0 0 0
+ 3.1005 2.8281 0.7051 O 0 0 0
+ -4.7775 0.9389 -0.6423 N 0 0 0
+ -0.0321 -1.2874 0.0000 H 0 0 0
+ 0.9172 1.6091 0.0000 H 0 0 0
+ 0.2005 -1.5300 0.0000 H 0 0 0
+ -0.5080 1.3849 0.0000 H 0 0 0
+ 3.4127 -0.2833 0.0000 H 0 0 0
+ 1.1087 -3.5578 0.0000 H 0 0 0
+ -2.5135 2.0000 0.0000 H 0 0 0
+ 4.0850 0.9610 0.0000 H 0 0 0
+ 4.3491 2.1779 0.0000 H 0 0 0
+ 4.0123 -2.2599 0.0000 H 0 0 0
+ 2.7667 3.7177 0.0000 H 0 0 0
+ -5.0265 1.8559 0.0000 H 0 0 0
+ -5.4471 0.2647 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 1 0
+ 3 7 2 0
+ 4 8 1 0
+ 4 9 1 0
+ 5 10 1 0
+ 5 11 2 0
+ 6 12 2 0
+ 7 13 1 0
+ 8 14 1 0
+ 10 15 2 0
+ 13 16 1 0
+ 15 17 1 0
+ 7 8 1 0
+ 12 15 1 0
+ 1 18 1 0
+ 3 19 1 0
+ 4 20 1 0
+ 6 21 1 0
+ 8 22 1 0
+ 9 23 1 0
+ 12 24 1 0
+ 13 25 1 0
+ 13 26 1 0
+ 14 27 1 0
+ 16 28 1 0
+ 17 29 1 0
+ 17 30 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+924-43-6
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 16 15 1 V2000
+ 0.8588 -0.5040 -0.3115 C 0 0 0
+ -0.4295 -0.2556 0.3106 O 0 0 0
+ 1.8864 0.4929 0.2281 C 0 0 0
+ 1.3137 -1.9292 0.0092 C 0 0 0
+ -1.3921 0.0341 -0.3771 N 0 0 0
+ 1.4315 1.9180 -0.0926 C 0 0 0
+ -2.4727 0.2425 0.1448 O 0 0 0
+ 0.5647 0.4820 0.0000 H 0 0 0
+ 2.4813 -0.3466 0.0000 H 0 0 0
+ 2.8071 0.9522 0.0000 H 0 0 0
+ 0.3335 -2.2421 0.0000 H 0 0 0
+ 1.6266 -2.9094 0.0000 H 0 0 0
+ 2.2939 -1.6163 0.0000 H 0 0 0
+ 2.4117 2.2309 0.0000 H 0 0 0
+ 1.1186 2.8982 0.0000 H 0 0 0
+ 0.4513 1.6051 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 3 6 1 0
+ 5 7 2 0
+ 1 8 1 0
+ 3 9 1 0
+ 3 10 1 0
+ 4 11 1 0
+ 4 12 1 0
+ 4 13 1 0
+ 6 14 1 0
+ 6 15 1 0
+ 6 16 1 0
+M END
+> <Ames test categorisation>
+mutagen
+
+$$$$
+97534-21-9
+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
+
+ 27 28 1 V2000
+ 0.7923 0.2032 -1.0604 C 0 0 0
+ -0.5959 0.4471 -0.5271 C 0 0 0
+ 1.7005 1.3460 -0.6478 C 0 0 0
+ 1.2471 -1.1899 -0.6681 C 0 0 0
+ -1.5778 -0.4432 -0.7714 N 0 0 0
+ -0.8296 1.4447 0.1220 O 0 0 0
+ 2.8273 1.0349 0.0275 N 0 0 0
+ 1.4249 2.4961 -0.9148 O 0 0 0
+ 2.4099 -1.2991 0.0087 N 0 0 0
+ 0.5903 -2.1688 -0.9516 O 0 0 0
+ -2.8307 -0.2861 -0.1684 C 0 0 0
+ 3.1460 -0.2289 0.3295 C 0 0 0
+ -3.7996 -1.2710 -0.3101 C 0 0 0
+ -3.1059 0.8522 0.5776 C 0 0 0
+ 4.6021 -0.4962 1.1894 S 0 0 0
+ -5.0351 -1.1129 0.2862 C 0 0 0
+ -4.3437 1.0043 1.1715 C 0 0 0
+ -5.3081 0.0247 1.0238 C 0 0 0
+ 1.7244 0.0355 0.0000 H 0 0 0
+ -1.2926 -1.3463 0.0000 H 0 0 0
+ 3.5044 1.6970 0.0000 H 0 0 0
+ 2.8110 -2.1570 0.0000 H 0 0 0
+ -3.4899 -2.1660 0.0000 H 0 0 0
+ -2.4758 1.5592 0.0000 H 0 0 0
+ -5.6675 -1.8178 0.0000 H 0 0 0
+ -4.6555 1.8985 0.0000 H 0 0 0
+ -6.2206 0.2782 0.0000 H 0 0 0
+ 1 2 1 0
+ 1 3 1 0
+ 1 4 1 0
+ 2 5 1 0
+ 2 6 2 0
+ 3 7 1 0
+ 3 8 2 0
+ 4 9 1 0
+ 4 10 2 0
+ 5 11 1 0
+ 7 12 1 0
+ 11 13 1 0
+ 11 14 2 0
+ 12 15 2 0
+ 13 16 2 0
+ 14 17 1 0
+ 16 18 1 0
+ 9 12 1 0
+ 17 18 2 0
+ 1 19 1 0
+ 5 20 1 0
+ 7 21 1 0
+ 9 22 1 0
+ 13 23 1 0
+ 14 24 1 0
+ 16 25 1 0
+ 17 26 1 0
+ 18 27 1 0
+M END
+> <Ames test categorisation>
+nonmutagen
+
+$$$$
+
diff --git a/test/data/efsa.csv b/test/data/efsa.csv
new file mode 100644
index 0000000..eda38a7
--- /dev/null
+++ b/test/data/efsa.csv
@@ -0,0 +1,695 @@
+ID,SMILES,Mutagenicity
+efsa_1214-39-7,c1ccc(cc1)CNc1ncnc2c1[nH]cn2,0
+efsa_148-24-3,OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2,1
+efsa_148-24-3,Oc1cccc2c1nccc2,1
+efsa_71751-41-2,CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0
+efsa_101007-06-1,N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0
+efsa_150114-71-9,Clc1cc(N)c(c(n1)C(=O)O)Cl,0
+efsa_120162-55-2,COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,0
+efsa_120162-55-2,COc1cc(OC)nc(n1)N,0
+efsa_120162-55-2,Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C,0
+efsa_94-75-7,Clc1ccc(c(c1)Cl)O,0
+efsa_94-82-6,OC(=O)CCCOc1ccc(cc1Cl)Cl,0
+efsa_83055-99-6,O=C1NS(=O)(=O)Cc2c1cccc2,0
+efsa_83055-99-6,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0
+efsa_83055-99-6,COC(=O)c1ccccc1CS(=O)(=O)N,0
+efsa_25057-89-0,CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0
+efsa_177406-68-7,CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C,1
+efsa_55179-31-2,OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0
+efsa_581809-46-3,Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0
+efsa_28772-56-7,Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O,0
+efsa_116255-48-2,BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0
+efsa_41483-43-6,CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0
+efsa_41483-43-6,CCCCc1c(=O)nc([nH]c1C)NCC,0
+efsa_69327-76-0,CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0
+efsa_95465-99-9,CCOP(=O)(SC(CC)C)SC(CC)C,0
+efsa_133-06-2,ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1
+efsa_571-58-4,Cc1ccc(c2c1cccc2)C,0
+efsa_3100-04-7,CC1=CC1,0
+efsa_97-53-0,C=CCc1ccc(c(c1)OC)O,0
+efsa_86-86-2,NC(=O)Cc1cccc2c1cccc2,0
+efsa_86-87-3,OC(=O)Cc1cccc2c1cccc2,0
+efsa_86-87-3,[O-]C(=O)Cc1cccc2c1cccc2.[Na+],0
+efsa_94-75-7,OC(=O)COc1ccc(cc1Cl)Cl,0
+efsa_71751-41-2,COC1CC(OC2C(C)C=CC=C3COCC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C,0
+efsa_71751-41-2,CO[C@H]1C[C@H](OC[C@]2(C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0
+efsa_57960-19-7,CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0
+efsa_57960-19-7,CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O,0
+efsa_135158-54-2,CSC(=O)c1cccc2c1snn2,0
+efsa_135158-54-2,OC(=O)c1cccc2c1snn2,1
+efsa_135158-54-2,OC(=O)c1ccc(c2c1snn2)O,0
+efsa_135158-54-2,Oc1cc2nnsc2c(c1)C(=O)O,0
+efsa_74070-46-5,Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0
+efsa_101007-06-1,N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)O,0
+efsa_101007-06-1,OC(=O)/C=C\C1C(C1(C)C)C(=O)O,0
+efsa_7784-26-1,[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].O.O.O.O.O.O.O.O.O.O.O.O.[NH4+],0
+efsa_20859-73-8,[Mg+2].[Mg+2].[Mg+2].[P-3].[P-3],0
+efsa_12057-74-8,P,0
+efsa_20859-73-8,[Al]#P,0
+efsa_120923-37-7,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0
+efsa_120923-37-7,COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0
+efsa_120923-37-7,Oc1cc(=O)[nH]c(n1)N,0
+efsa_16118-49-3,CCNC(=O)C(OC(=O)Nc1ccccc1)C,0
+efsa_348635-87-0,Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,0
+efsa_348635-87-0,Cc1c(Br)c2c(n1S(=O)(=O)C1=NN=C[N]1)cc(cc2)F,0
+efsa_131860-33-8,CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0
+efsa_131860-33-8,N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O,0
+efsa_50-81-7,OCC(C1OC(=O)C(=C1O)O)O,0
+efsa_11141-17-6,C/C=C(/C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)OC(=O)C)\C,0
+efsa_1861-40-1,CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0
+efsa_120162-55-2,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,0
+efsa_82560-54-1,CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0
+efsa_83055-99-6,COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0
+efsa_25057-89-0,CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+],0
+efsa_25057-89-0,CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C,0
+efsa_65731-84-2,N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1
+efsa_42576-02-3,COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0
+efsa_71626-11-4,COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0
+efsa_98243-83-5,COC(=O)C(N(c1c(C)cccc1C)C(=O)CC(=O)O)C,0
+efsa_71626-11-4,CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O,0
+efsa_177406-68-7,Fc1ccc2c(c1)sc(n2)O,0
+efsa_177406-68-7,Fc1ccc2c(c1)sc(n2)C(O)C,0
+efsa_177406-68-7,Fc1ccc2c(c1)sc(n2)C(=O)C,1
+efsa_177406-68-7,CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C,0
+efsa_105512-06-9,C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0
+efsa_81777-89-1,O=C1N(OCC1(C)C)Cc1ccccc1Cl,0
+efsa_81777-89-1,O=C1NOCC1(C)C,0
+efsa_51338-27-3,COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0
+efsa_64902-72-3,COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0
+efsa_64902-72-3,Clc1ccccc1S(=O)(=O)N,0
+efsa_64902-72-3,O=C(NS(=O)(=O)c1ccccc1Cl)NC(=N)/N=C(/O)\N,0
+efsa_1702-17-6,Clc1ccc(c(n1)C(=O)O)Cl,0
+efsa_122008-85-9,CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0
+efsa_35367-38-5,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0
+efsa_16118-49-3,CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,0
+efsa_5234-68-4,O=C(C1=C(C)OCCS1)Nc1ccccc1,0
+efsa_5234-68-4,O=S1CCOC(=C1C(=O)N)C,0
+efsa_15165-67-0,OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C,0
+efsa_83164-33-4,Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0
+efsa_83164-33-4,OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0
+efsa_66215-27-8,Nc1nc(NC2CC2)nc(n1)N,0
+efsa_99-30-9,[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1
+efsa_7173-51-5,CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0
+efsa_333-41-5,CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0
+efsa_74115-24-5,Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0
+efsa_57966-95-7,CCNC(=O)NC(=O)/C(=N/OC)/C#N,0
+efsa_85-00-7,c1cc[n+]2c(-c3cccc[n+]3CC2)c1,0
+efsa_85-00-7,O=C1NCC[n+]2c1cccc2,0
+efsa_31717-87-0,CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O,0
+efsa_2439-10-3,CC(=O)O.CCCCCCCCCCCCNC(=N)N,0
+efsa_106325-08-0,Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0
+efsa_1918-00-9,COc1c(Cl)ccc(c1C(=O)O)Cl,0
+efsa_1918-00-9,COc1c(Cl)cc(c(c1C(=O)O)Cl)O,0
+efsa_66230-04-4,N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0
+efsa_66230-04-4,N#CC(C(c1ccc(cc1)Cl)C(C)C)c1cccc(c1)Oc1ccccc1,0
+efsa_66230-04-4,NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0
+efsa_2593-15-9,CCOc1snc(n1)C(Cl)(Cl)Cl,0
+efsa_2593-15-9,CCOc1nc(ns1)C(=O)O,0
+efsa_180409-60-3,O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1,0
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+efsa_126535-15-7,CNc1nc(OCC(F)(F)F)nc(n1)N,0
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+efsa_1071-83-6,OC(=O)CNCP(=O)(O)O,0
+efsa_1071-83-6,NCP(=O)(O)O,0
+efsa_96525-23-4,CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0
+efsa_96525-23-4,OC(=O)C(F)(F)F,0
+efsa_59669-26-0,CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0
diff --git a/test/data/hansen.csv b/test/data/hansen.csv
new file mode 100644
index 0000000..f69ea50
--- /dev/null
+++ b/test/data/hansen.csv
@@ -0,0 +1,6513 @@
+ID,SMILES,Mutagenicity
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+hansen_838-95-9,CN(c1ccc(cc1)/C=C/c1ccccc1)C,1
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+hansen_54897-62-0,OCCCCN(N=O)CC,1
+hansen_968-81-0,O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1,0
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+hansen_60259-80-5,Cc1ccc(cc1)NN=NCc1ccc(cc1)[N+](=O)[O-],1
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+hansen_99007-32-6,Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)C)cccc2,0
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+hansen_NOCAS_M210,OC[C@@H](CCl)O,1
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+hansen_13608-87-2,CC(=O)c1ccc(c(c1Cl)Cl)Cl,1
+hansen_1622-57-7,Cn1c(N)nc2c1cccc2,1
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+hansen_201-06-9,c1ccc2c(c1)cc1c3c2cccc3C=C1,1
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+hansen_1172-18-5,CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC,0
+hansen_17696-11-6,BrCCCCCCCC(=O)O,1
+hansen_448-97-5,Nc1ccc(cc1F)c1ccc(c(c1)F)N,1
+hansen_133-18-6,O=C(c1ccccc1N)OCCc1ccccc1,0
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+hansen_4559-64-2,Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N,1
+hansen_14047-09-7,Clc1ccc(cc1Cl)N=Nc1ccc(c(c1)Cl)Cl,0
+hansen_148193-31-1,Nc1cccc2c1snc2Cl,1
+hansen_5234-06-0,c1ccc2c(c1)cc(cc2)OCC1CO1,1
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+hansen_22996-17-4,OCc1ccc(cc1[N+](=O)[O-])N,1
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+hansen_4403-90-1,Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,1
+hansen_1732-29-2,Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],1
+hansen_96301-34-7,O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C,0
+hansen_133762-83-1,N#N=NCC(Cn1cnc2c1ncnc2Cl)O,1
+hansen_128-66-5,O=C1c2ccccc2-c2c3c1ccc1-c4ccccc4C(=O)c(c31)cc2,0
+hansen_160543-08-8,OCc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,1
+hansen_133591-38-5,[O-][N+](=O)c1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,1
+hansen_155164-68-4,COc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,0
+hansen_69140-51-8,CCC1OC1c1ccccc1,0
+hansen_101-73-5,CC(Oc1ccc(cc1)Nc1ccccc1)C,0
+hansen_111070-55-4,[O-][N+](=O)c1ccc(o1)/C=N/n1cccn1,1
+hansen_NOCAS_M163,O=C1CC[C@@H]2c3c1c(O)ccc3-c1c3[C@@]2(O)[C@H](O)CC(=O)c3c(cc1)O,1
+hansen_107673-63-2,[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2ccc2c1cccc2,1
+hansen_102-32-9,OC(=O)Cc1ccc(c(c1)O)O,1
+hansen_1499-54-3,ONC(=O)CNC(=O)c1ccccc1,1
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+hansen_NOCAS_M567,CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N,0
+hansen_91828-72-7,O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc([N+](=O)[O-])c2c1cccc2,1
+hansen_103-34-4,O1CCN(CC1)SSN1CCOCC1,0
+hansen_14385-22-9,CC(C(=O)N(c1ccc(cc1)Cl)O)C,1
+hansen_58139-47-2,OCCN(c1nc(nc2c1cccc2)c1cccs1)CCO,0
+hansen_148317-76-4,OCCNCCn1c2-c3ccccc3C(=O)c2c2c(c1=O)cccc2,0
+hansen_999-29-1,CCOC(=O)CNC(=O)C=[N+]=[N-],1
+hansen_3366-65-2,Nc1ccc2c(c1)ccc1c2cccc1,1
+hansen_2386-90-5,C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2,0
+hansen_139-59-3,Nc1ccc(cc1)Oc1ccccc1,1
+hansen_7209-38-3,NCCCN1CCN(CC1)CCCN,0
+hansen_687-48-9,CCOC(=O)N(C)C,1
+hansen_554-14-3,Cc1cccs1,0
+hansen_10026-04-7,Cl[Si](Cl)(Cl)Cl,0
+hansen_67-56-1,CO,0
+hansen_320-51-4,Nc1ccc(c(c1)C(F)(F)F)Cl,0
+hansen_115-07-1,CC=C,1
+hansen_5343-65-7,BrCC(=O)Nc1ccc(cc1)C,0
+hansen_1951-56-0,CC(NC(=O)/C=C\c1ccc(o1)[N+](=O)[O-])C,1
+hansen_142713-65-3,COc1cc(CNC(=O)C(Br)C)ccc1OC,1
+hansen_93673-39-3,Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2,1
+hansen_108342-09-2,[N-]=[N+]=NC[C@H](C(=O)O)N,1
+hansen_78859-43-5,CC(=C/C(=N/Nc1nncc2c1cccc2)/C)C,1
+hansen_58337-49-8,CC(=O)NC(C(=O)O)CSCCCl,1
+hansen_22506-53-2,[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],1
+hansen_4568-28-9,CCCCCCCCCCCCCCCCCC(=O)O,0
+hansen_100-32-3,[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-],1
+hansen_3208-16-0,CCc1ccco1,0
+hansen_111959-96-7,Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SCc1ccccc1,1
+hansen_10285-07-1,OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,0
+hansen_93-46-9,c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2,1
+hansen_2698-41-1,N#CC(=Cc1ccccc1Cl)C#N,1
+hansen_27730-00-3,Brc1ccc(cc1)C1OC1C(=O)c1ccccc1,0
+hansen_27046-19-1,ClCCN(P1(=O)OCCC(=O)N1)CCCl,1
+hansen_93-52-7,BrCC(c1ccccc1)Br,1
+hansen_17455-21-9,O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2,0
+hansen_81-15-2,[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C,0
+hansen_3102-87-2,Cc1c(N)c(C)c(c(c1C)N)C,0
+hansen_288-32-4,c1ncc[nH]1,0
+hansen_158729-20-5,Cc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,0
+hansen_2564-65-0,OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3,1
+hansen_5000-65-7,BrCC(=O)c1cccc(c1)OC,0
+hansen_68688-86-8,O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C,1
+hansen_155014-06-5,CC(=O)Nc1cccc2c1ncc(c2)F,1
+hansen_79305-82-1,Nc1ccc(cc1)/C=C/c1cccc(c1)N,1
+hansen_90147-21-0,CC(OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,1
+hansen_83-72-7,O=C1C=C(O)c2c(C1=O)cccc2,1
+hansen_4080-31-3,Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3,1
+hansen_96-98-0,[O-][N+](=O)c1cc(ccc1C)C(=O)O,1
+hansen_43000-65-3,ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,1
+hansen_2592-95-2,On1nnc2c1cccc2,0
+hansen_85-22-3,CCc1c(Br)c(Br)c(c(c1Br)Br)Br,0
+hansen_106-51-4,O=C1C=CC(=O)C=C1,0
+hansen_7782-50-5,ClCl,0
+hansen_90-15-3,Oc1cccc2c1cccc2,0
+hansen_2589-39-1,Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O,1
+hansen_67910-07-0,O=Cc1ccc2-c1cocc2COC(=O)CC(C)C,1
+hansen_151378-32-4,O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2,1
+hansen_51-03-6,CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0
+hansen_563-04-2,Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,0
+hansen_3228-99-7,ClCC(CCl)(CCl)CCl,0
+hansen_125847-45-2,OC1C=Cc2c(C1O)c1sc3c(c1cc2)cccc3,0
+hansen_100-43-6,C=Cc1ccncc1,0
+hansen_26638-28-8,CCCCCCCCC(CCC(CC(C(C(CC(=O)OC)Cl)Cl)Cl)Cl)Cl,0
+hansen_2255-17-6,COP(=O)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,1
+hansen_51-02-5,CC(NCC(c1ccc2c(c1)cccc2)O)C,0
+hansen_3114-70-3,N[C@@H]1CC[C@H](CC1)N,0
+hansen_7269-57-0,ONc1nc(N)nc2c1[nH]cn2,1
+hansen_51640-90-5,[O-][N+](=O)c1cccc2c1oc(=O)c1c2cccc1,1
+hansen_2385-85-5,Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@@]1(Cl)[C@@]1([C@@]2(Cl)[C@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0
+hansen_19246-18-5,NC(C(=O)NCC(=O)O)CS,1
+hansen_104671-59-2,CNC(=O)ONC(=O)C,1
+hansen_578-46-1,Cc1ccc(c(c1)N)[N+](=O)[O-],0
+hansen_78400-41-6,Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1N3)c2,1
+hansen_394-70-7,Fc1ccnc2c1cccc2,1
+hansen_479-50-5,CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC,1
+hansen_576-26-1,Cc1cccc(c1O)C,0
+hansen_109-87-5,COCOC,0
+hansen_145531-23-3,NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N=N#N)N=N#N,1
+hansen_105427-04-1,CCOC(=O)CNC(=O)C(Br)(C)C,0
+hansen_123-33-1,Oc1ccc(nn1)O,0
+hansen_87-59-2,Cc1c(C)cccc1N,1
+hansen_577-71-9,Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],1
+hansen_529-19-1,N#Cc1ccccc1C,0
+hansen_140-67-0,COc1ccc(cc1)CC=C,0
+hansen_54083-22-6,COc1cccc2c1C(=O)c1c(O)c3[C@@H](O[C@H]4C[C@H](N)[C@@H]([C@@H](O4)C)O)C[C@](Cc3c(c1C2=O)O)(O)/C(=N/NC(=O)c1ccccc1)/C,1
+hansen_3778-76-5,CCOC(=O)NNc1nncc2c1cccc2,1
+hansen_91182-09-1,[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCC,1
+hansen_427-51-0,CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,0
+hansen_56-81-5,OCC(CO)O,0
+hansen_99803-60-8,O=Nc1ccc(cc1C)OP(=S)(OC)OC,1
+hansen_128233-25-0,O/N=C/C1N(COCCC([N+](=O)[O-])(C)C)C=CN1C,0
+hansen_86711-50-4,O=C(C1OC1c1ccc(cc1)Oc1ccccc1)c1ccccc1,0
+hansen_7203-90-9,CN(N=Nc1ccc(cc1)Cl)C,1
+hansen_112-95-8,CCCCCCCCCCCCCCCCCCCC,0
+hansen_118-91-2,OC(=O)c1ccccc1Cl,0
+hansen_85815-37-8,NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C,0
+hansen_115091-98-0,CCCC/C=C/C=C/C=C/C=C/C=C/OC,1
+hansen_1912-32-9,CCCCOS(=O)(=O)C,1
+hansen_3807-77-0,[O-][N+](=O)c1ccc2c3c1CCc3ccc2,1
+hansen_142-04-1,Nc1ccccc1,0
+hansen_69658-17-9,Oc1ccc2c(-c3ccc(c4c3c(C2=O)ccc4)O)c1,1
+hansen_84-58-2,N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl,0
+hansen_51-79-6,CCOC(=O)N,1
+hansen_17886-25-8,c1ccc(cc1)CN1CCN=N1,1
+hansen_131431-60-2,O/N=C/C1N(CCS(=O)(=O)C)C=CN1C,0
+hansen_320-67-2,OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N,1
+hansen_3252-43-5,BrC(C#N)Br,1
+hansen_106671-89-0,Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])ccs2,1
+hansen_51940-44-4,CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1,1
+hansen_932-83-2,O=NN1CCCCCC1,1
+hansen_30269-02-4,Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],1
+hansen_98-56-6,FC(c1ccc(cc1)Cl)(F)F,0
+hansen_78-98-8,O=CC(=O)C,1
+hansen_611-06-3,Clc1ccc(c(c1)Cl)[N+](=O)[O-],1
+hansen_3087-16-9,CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,0
+hansen_134998-78-0,CC(=O)Oc1c(OC(=O)C)c2c(ccc3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],1
+hansen_123-01-3,CCCCCCCCCCCCc1ccccc1,0
+hansen_56681-55-1,COCN(c1c(CC)cccc1CC)C(=O)CO,0
+hansen_103667-52-3,CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)C,0
+hansen_121-73-3,Clc1cccc(c1)[N+](=O)[O-],0
+hansen_501-30-4,OCc1occ(c(=O)c1)O,1
+hansen_106-48-9,Oc1ccc(cc1)Cl,0
+hansen_7570-86-7,O=C([C@H]1O[C@@H]1c1ccccc1)c1ccccc1,1
+hansen_823-86-9,ONc1ccc(cc1)Cl,0
+hansen_1982-49-6,O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1C,0
+hansen_74992-96-4,Clc1cccc2c1oc1c2cccc1,0
+hansen_20098-48-0,[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)Cl,1
+hansen_363-49-5,CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)O,1
+hansen_37319-17-8,COC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COCC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC,0
+hansen_117333-21-8,O=Nn1cc(c2c1cccc2)CC(C(=O)O)O,1
+hansen_10605-21-7,COC(=O)Nc1nc2c([nH]1)cccc2,1
+hansen_103393-71-1,ClCc1cccc2-c3c4c(-c12)cccc4ccc3,1
+hansen_621-64-7,CCCN(N=O)CCC,1
diff --git a/test/dataset.rb b/test/dataset.rb
index 5157803..11b8d49 100644
--- a/test/dataset.rb
+++ b/test/dataset.rb
@@ -3,23 +3,6 @@
require_relative "setup.rb"
class DatasetTest < MiniTest::Test
-
- def test_from_pubchem
- d = Dataset.from_pubchem 1191
- assert_equal 87, d.compounds.size
- assert_equal 2, d.features.size
- assert_equal "Active", d.values(d.compounds[10],d.features[1])
- # TODO endpoint name
- # TODO regression import
- end
-
- def test_merge
- skip "TODO"
- end
-
- def test_to_sdf
- skip "TODO"
- end
# basics
@@ -39,27 +22,37 @@ class DatasetTest < MiniTest::Test
end
# real datasets
+
+ def test_import_pubchem
+ d = Dataset.from_pubchem 1191
+ assert_equal 87, d.compounds.size
+ assert_equal 2, d.features.size
+ assert_equal "Active", d.values(d.compounds[10],d.features[1])
+ # TODO endpoint name
+ # TODO regression import
+ end
- def test_upload_csv_with_id
+ def test_import_csv_with_id
d = Dataset.from_csv_file "#{DATA_DIR}/input_53.csv"
assert_equal 53, d.compounds.size
assert_equal 1, d.features.size
f = d.features[0]
- assert_equal "original_id", f.name
+ assert_equal "input_53.csv.ID", f.name
+ assert_equal OriginalId, f.class
assert_equal ["123-30-8"], d.values(d.compounds.first,f)
end
- def test_upload_tsv_with_id
+ def test_import_tsv_with_id
d = Dataset.from_csv_file "#{DATA_DIR}/input_53.tsv"
assert_equal 53, d.compounds.size
assert_equal 1, d.features.size
- assert_equal 1, d.features.size
f = d.features[0]
- assert_equal "original_id", f.name
+ assert_equal "input_53.tsv.ID", f.name
+ assert_equal OriginalId, f.class
assert_equal ["123-30-8"], d.values(d.compounds.first,f)
end
- def test_upload_sdf
+ def test_import_sdf
#d = Dataset.from_sdf_file "#{DATA_DIR}/cas_4337.sdf"
d = Dataset.from_sdf_file "#{DATA_DIR}/PA.sdf"
assert_equal Compound.from_smiles("C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O").smiles, d.compounds.first.smiles
@@ -68,7 +61,7 @@ class DatasetTest < MiniTest::Test
assert_equal ["9415"], d.values(d.compounds.first,f)
end
- def test_upload_hamster
+ def test_import_hamster
d = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
assert_equal Dataset, d.class
assert_equal 1, d.features.size
@@ -82,7 +75,7 @@ class DatasetTest < MiniTest::Test
d.delete
end
- def test_upload_kazius
+ def test_import_kazius
f = File.join DATA_DIR, "kazius.csv"
d = OpenTox::Dataset.from_csv_file f
csv = CSV.read f
@@ -96,7 +89,7 @@ class DatasetTest < MiniTest::Test
d.delete
end
- def test_upload_multicell
+ def test_import_multicell
duplicates = [
"InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H",
"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2",
@@ -122,7 +115,7 @@ class DatasetTest < MiniTest::Test
d.delete
end
- def test_upload_isscan
+ def test_import_isscan
f = File.join DATA_DIR, "ISSCAN-multi.csv"
d = OpenTox::Dataset.from_csv_file f
csv = CSV.read f
@@ -131,7 +124,7 @@ class DatasetTest < MiniTest::Test
d.delete
end
- def test_upload_epafhm
+ def test_import_epafhm
f = File.join DATA_DIR, "EPAFHM_log10.csv"
d = OpenTox::Dataset.from_csv_file f
assert_equal Dataset, d.class
@@ -174,6 +167,21 @@ class DatasetTest < MiniTest::Test
# dataset operations
+ def test_merge
+ source_feature = Feature.where(:name => "Ames test categorisation").first
+ target_feature = Feature.where(:name => "Mutagenicity").first
+ kazius = Dataset.from_sdf_file "#{DATA_DIR}/cas_4337.sdf"
+ hansen = Dataset.from_csv_file "#{DATA_DIR}/hansen.csv"
+ efsa = Dataset.from_csv_file "#{DATA_DIR}/efsa.csv"
+ d = Dataset.merge [kazius,hansen,efsa], {source_feature => target_feature}, {1 => "mutagen", 0 => "nonmutagen"}
+ File.open("tmp.csv","w+"){|f| f.puts d.to_csv}
+ assert_equal 8281, d.compounds.size
+ assert_equal 4, d.features.size
+ c = Compound.from_smiles("C/C=C/C=O")
+ assert_equal ["mutagen"], d.values(c,target_feature)
+ assert_equal "/home/ist/lazar/test/data/cas_4337.sdf, /home/ist/lazar/test/data/hansen.csv, /home/ist/lazar/test/data/efsa.csv", d.source
+ end
+
def test_folds
dataset = Dataset.from_csv_file File.join(DATA_DIR,"loael.csv")
dataset.folds(10).each do |fold|
@@ -224,6 +232,16 @@ class DatasetTest < MiniTest::Test
d.delete
end
+ def test_to_sdf
+ d = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.mini.csv"
+ File.open("#{DATA_DIR}/tmp.sdf","w+") do |f|
+ f.puts d.to_sdf
+ end
+ d2 = Dataset.from_sdf_file "#{DATA_DIR}/tmp.sdf"
+ assert_equal d.compounds.size, d2.compounds.size
+ `rm #{DATA_DIR}/tmp.sdf`
+ end
+
# special cases/details
def test_dataset_accessors
generated by cgit v1.2.3 (git 2.25.1) at 2024-04-16 07:03:17 +0000