Rakefile instead of Makefile and scripts

12 files changed, 213 insertions, 1381 deletions

diff --git a/Dockerfile b/Dockerfile
index 2222d87..3932e6f 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -42,11 +42,11 @@ RUN         git clone https://github.com/opentox/lazar.git
 WORKDIR     lazar 
 RUN         git checkout "development"
 RUN         ruby ext/lazar/extconf.rb
-RUN         gem install bundler
+RUN         gem install bundler rake
 RUN         bundle install
 RUN         git checkout -b "mutanew"
-USER root
-RUN pacman -S catdoc
+#USER root
+#RUN pacman -S catdoc
 # set environment vars
 # start mongo and R
 USER        ist
diff --git a/Makefile b/Makefile
index 6ce86d3..015f075 100644
--- a/Makefile
+++ b/Makefile
@@ -4,6 +4,17 @@ summaries = summaries/weighted_majority_merged_sim0.1.json summaries/weighted_ma
 
 all: $(summaries)
 
+# exports
+
+export/mutagenicity-merged.sdf: data/mutagenicity-merged.id
+	scripts/export.rb $< sdf > $@
+
+export/mutagenicity-merged.csv: data/mutagenicity-merged.id
+	scripts/export.rb $< > $@
+
+export/carcinogenicity.csv: data/carcinogenicity.id
+	scripts/export.rb $< > $@
+
 summaries/pa_carcinogenicity_neighbor_sets.json: experiments/pa_carcinogenicity_prediction.json
 	scripts/pa_neighbor_sets.rb $< > $@
 
@@ -34,43 +45,37 @@ summaries/weighted_majority_merged_sim0.1.json: experiments/weighted_majority_me
 experiments/weighted_majority_merged_sim0.1.id: data/mutagenicity-merged.csv
 	scripts/repeated_crossvalidation.rb $< > $@
 
-experiments/pa_carcinogenicity_prediction.json: data/carcinogenicity.csv data/PA_complete_SMILES_fixed.csv
+experiments/pa_carcinogenicity.id: data/carcinogenicity.id data/PA.id
 	scripts/predict.rb $^ > $@
 
-experiments/pa_mutagenicity_prediction.json: data/mutagenicity-merged.csv data/PA_complete_SMILES_fixed.csv
+experiments/pa_mutagenicity.id: data/mutagenicity-merged.id data/PA.id
 	scripts/predict.rb $^ > $@
 
-# test data
-
-data/PA_complete_SMILES_fixed.csv: data/PA.sdf
-	cat $< | scripts/convert_pa.rb > $@
-
-data/PA_complete_SMILES_fixed.csv: data/PA_complete_SMILES.csv
-	cat $< | scripts/convert_pa.rb > $@
-	
-# training data
+# models
 
-export/mutagenicity-merged.sdf: data/mutagenicity-merged.id
-	scripts/export-sdf.rb $< > $@
+models/mutagenicity-merged.id: data/mutagenicity-merged.id
+	scripts/merge.rb $^ > $@
 
-data/mutagenicity-merged.id: data/mutagenicity-merged.csv
-	scripts/import-csv.rb $< > $@
+models/carcinogenicity.id: data/carcinogenicity.id
+	scripts/import-pubchem.rb 1205
 
-data/mutagenicity-merged.csv: $(data)
-	scripts/merge-mutagenicity.rb $(data) > $@
+# test data
 
-data/carcinogenicity.csv: data/aid1205.csv
-	scripts/carcinogenicity2csv.rb $< > $@
+data/PA.id: data/PA.sdf
+	scripts/import.rb $< sdf > $@
+	
+# training data
 
-# carcinogenicity
+data/mutagenicity-merged.id: data/hansen.id data/kazius.id data/efsa.id
+	scripts/merge.rb $^ > $@
 
-data/aid1205.csv:
-	cd data && curl https://pubchem.ncbi.nlm.nih.gov/rest/pug/assay/aid/1205/CSV -o $@
+data/carcinogenicity.id:
+	scripts/import-pubchem.rb 1205
 
 # kazius
 
-data/kazius.csv: data/cas_4337.sdf
-	scripts/kazius2csv.rb  $< > $@
+data/kazius.id: data/cas_4337.sdf
+	scripts/import.rb $< sdf > $@
 
 data/cas_4337.sdf: data/cas_4337.zip
 	cd data && unzip cas_4337.zip
@@ -80,8 +85,11 @@ data/cas_4337.zip:
 
 # efsa
 
+data/efsa.id: data/efsa.csv
+	scripts/import.rb $< > $@ 
+
 data/efsa.csv: data/GENOTOX_data_and_dictionary.tsv
-	scripts/efsa2csv.rb  $< > $@
+	scripts/efsa2csv.rb $< > $@
 
 data/GENOTOX_data_and_dictionary.tsv: data/GENOTOX_data_and_dictionary.xls
 	xls2csv -s cp1252 -d utf-8 -x -c "	" $< > $@
@@ -91,11 +99,19 @@ data/GENOTOX_data_and_dictionary.xls:
 
 # hansen
 
+data/hansen.id: data/hansen.csv
+	scripts/import.rb $< > $@ 
+
 data/hansen.csv: data/Mutagenicity_N6512.csv
 	scripts/hansen2csv.rb $< > $@
 
 data/Mutagenicity_N6512.csv:
   cd data && wget "http://doc.ml.tu-berlin.de/toxbenchmark/Mutagenicity_N6512.csv"
 
+# cleanup
+
 clean:
-	rm data/hansen.csv
+	rm data/*.id
+
+cleanall:
+	rm data/*
diff --git a/Rakefile b/Rakefile
new file mode 100644
index 0000000..5d63b4f
--- /dev/null
+++ b/Rakefile
@@ -0,0 +1,165 @@
+#!/usr/bin/env ruby
+require_relative '../lazar/lib/lazar.rb'
+include OpenTox
+
+#task :default => ["predictions/PA_mutagenicity.id","validations/mutagenicity-merged.id"]
+task :default => ["predictions/PA_mutagenicity.id"]
+
+# summaries
+# predictions
+
+file "predictions/PA_mutagenicity.id" => ["models/mutagenicity-merged.id", "data/PA.id"] do |t| predict t end
+file "predictions/PA_carcinogenicity.id" => ["models/carcinogenicity.id", "data/PA.id"] do |t| predict t end
+
+# validations
+
+file "validations/mutagenicity-merged.id" => "models/mutagenicity-merged.id" do |t| validate_model t end
+file "validations/carcinogenicity.id" => "models/carcinogenicity.id" do |t| validate_model t end
+
+# models
+
+file "models/mutagenicity-merged.id" => "data/mutagenicity-merged.id" do |t| create_model t end
+file "models/carcinogenicity.id" => "data/carcinogenicity.id" do |t| create_model t end
+
+# test data
+
+file "data/PA.id" => "data/PA.sdf" do |t| import_sdf t end
+	
+# training data
+
+file "data/mutagenicity-merged.id" => ["data/hansen.id", "data/kazius.id", "data/efsa.id"] do |t|
+  input = t.prerequisites.collect{|id| Dataset.find(File.read(id).chomp)}
+  source_feature = Feature.where(:name => "Ames test categorisation").first # Kazius
+  target_feature = Feature.where(:name => "Mutagenicity").first
+  merged = Dataset.merge input, {source_feature => target_feature}, {1 => "mutagen", 0 => "nonmutagen"}
+  File.open(t.name,"w+") { |f| f.puts merged.id }
+end
+
+file "data/carcinogenicity.id" do |t|
+  File.open(t.name,"w+") do |f| 
+    d = Dataset.from_pubchem 1205
+    f.puts d.id
+  end
+end
+
+# kazius
+
+file "data/kazius.id" => "data/cas_4337.sdf" do |t| import_sdf t end
+
+file "data/cas_4337.sdf" => "data/cas_4337.zip" do |t|
+	`cd data && unzip cas_4337.zip`
+end
+
+file "data/cas_4337.zip" do
+	`cd data && wget "http://cheminformatics.org/datasets/bursi/cas_4337.zip"`
+end
+
+# efsa
+
+file "data/efsa.id" => "data/efsa.csv" do |t| import_csv t end
+
+file "data/efsa.csv" => "data/GENOTOX_data_and_dictionary.tsv" do |t| efsa2csv t end
+
+file "data/GENOTOX_data_and_dictionary.tsv" => "data/GENOTOX_data_and_dictionary.xls" do |t|
+  `xls2csv -s cp1252 -d utf-8 -x -c "	" #{t.name} > #{t.prerequisites[0]}`
+end
+
+file "data/GENOTOX_data_and_dictionary.xls" do |t|
+  `cd data && wget "https://data.europa.eu/euodp/data/storage/f/2017-07-19T142131/GENOTOX%20data%20and%20dictionary.xls" -o #{t.name}`
+end
+
+# hansen
+
+file "data/hansen.id" => "data/hansen.csv" do |t| import_csv t end
+
+file "data/hansen.csv" => "data/Mutagenicity_N6512.csv" do |t|
+  File.open(t.name,"w+") do |f| 
+    i = 0
+    CSV.foreach(t.prerequisites[0]) do |row|
+      if i == 0
+        f.puts "ID,SMILES,Mutagenicity"
+      else
+        c = OpenTox::Compound.from_smiles(row[5]).smiles
+        f.puts ["hansen_#{row[0]}",c, row[2]].join ","
+      end
+      i += 1
+    end
+  end
+end
+
+file "data/Mutagenicity_N6512.csv" do
+  `cd data && wget "http://doc.ml.tu-berlin.de/toxbenchmark/Mutagenicity_N6512.csv"`
+end
+
+# cleanup
+
+task :clean do `rm data/*id` end
+task :cleanall do `rm data/*` end
+
+# functions
+
+def import_csv t
+  File.open(t.name,"w+") do |f| 
+    d = Dataset.from_csv_file t.prerequisites[0]
+    f.puts d.id
+  end
+end
+
+def import_sdf t
+  File.open(t.name,"w+") do |f| 
+    d = Dataset.from_sdf_file t.prerequisites[0]
+    f.puts d.id
+  end
+end
+
+def efsa2csv t
+  File.open(t.name,"w+") do |f| 
+    i = 0
+    db = {}
+    CSV.foreach(t.prerequisites[0], :encoding => "UTF-8", :col_sep => "\t", :liberal_parsing => true) do |row|
+      if i > 0 and row[11] and !row[11].empty? and row[24].match(/Salmonella/i) and ( row[25].match("TA 98") or row[25].match("TA 100") ) and row[33]
+        begin
+          c = OpenTox::Compound.from_smiles(row[11].gsub('"','')).smiles
+        rescue
+          c = OpenTox::Compound.from_inchi(row[12]).smiles # some smiles (row[11]) contain non-parseable characters
+        end
+        db[c] ||= {}
+        db[c][:id] ||= "efsa_#{row[2]}"
+        if row[33].match(/Positiv/i)
+          db[c][:value] = 1 # at least one positive result in TA 98 or TA 100
+        elsif row[33].match(/Negativ/i)
+          db[c][:value] ||= 0
+        end
+      end
+      i += 1
+    end
+
+    f.puts "ID,SMILES,Mutagenicity"
+    db.each do |s,v|
+      f.puts [v[:id],s,v[:value]].join ","
+    end
+  end
+end
+
+def create_model t
+  File.open(t.name,"w+") do |f| 
+    model = Model::LazarClassification.create(training_dataset: Dataset.find(File.read(t.prerequisites.first).chomp))
+    f.puts model.id
+  end
+end
+
+def validate_model t
+  File.open(t.name,"w+") do |f| 
+    rcv = Validation::RepeatedCrossValidation.create(Model.find(File.read(t.prerequisites.first).chomp))
+    f.puts rcv.id
+  end
+end
+
+def predict t
+  File.open(t.name,"w+") do |f| 
+    model = Model.find t.prerequisites[0]
+    dataset = Dataset.find t.prerequisites[1]
+    prediction = model.predict dataset
+    f.puts prediction.id
+  end
+end
diff --git a/data/PA_complete_SMILES.csv b/data/PA_complete_SMILES.csv
deleted file mode 100644
index 378d8c7..0000000
--- a/data/PA_complete_SMILES.csv
+++ /dev/null
@@ -1,676 +0,0 @@
-ID;CID;Name;SMILES

-1;9415;1: Monocrotaline;C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O

-2;5281743;1: Retrosine;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C

-3;73614;"1: Indicine
-2: Intermedine
-3: Lycopsamine
-4: Rinderine
-5: Echinatine";C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O

-4;119040;1: Trichodesmine;CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O

-5;280564;1: Indicine N-oxide;C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O

-6;5280906;1: Senecionine;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C

-7;5281733;"1: Integerrimine
-2: Inegerrimine";C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C

-8;5281734;"1: Isatidine
-2: Retrorsine N-oxide";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

-9;5281744;1: Riddeliine;C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O

-10;5281756;1: Usaramine;C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C

-11;5380876;1: Senecionine N-oxide;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

-12;21606566;1: Clivorine;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

-13;613201;"1: Lasiocarpine
-2: 7-Angelyleuropine";CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O

-14;5281750;1: Seneciphylline;C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O

-15;5355258;1: Heliotrine N-oxide;C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)OC

-16;9341;1: Heliotrine;CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O

-17;10198;"1: Retronecine
-2: Heliotridine";C1CN2CC=C([C@@H]2[C@@H]1O)CO

-18;577603;1: Jacobine;CC1CC2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O

-19;99322;1: Axillarine;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

-20;185716;1: Isoline;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

-21;442726;"1: Fulvine
-2: Crispatine";C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@H]([C@@]1(C)O)C

-22;5281753;"1: Symlandine
-2: 7-Angeloylechinatine
-3: 7-Angeloylrinderine
-4: Echiumine";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

-23;5281754;"1: Symphytine
-2: Mycoscorpine
-3: 7-Tigloyllacopsamine
-4: 7-Tiglyl-9-viridiflorylretronecine";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

-24;6269253;"1: Latifoline 
-2: Cynoglossum";C/C=C(\C)/C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O

-25;6440301;1: Riddelline N-oxide;C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O

-26;6440889;"1: Gynuramine
-2: 19-Hydroxysenecionine";C/C=C/1\CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)CO

-27;6441178;1: 12,21-Dihydroxy-4-methyl-4,8-secosenecinonan-8,11,16-trione;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

-28;12308873;1: Erucifoline (Z );C/C=C\1/CC2(C(O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO

-29;15120074;1: Seneciphyllinine;C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C

-30;15736564;1: Adonifoline;CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)C)O

-31;76957522;(1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-14-ium;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

-32;98222;1: Europine;CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)OC

-33;197173;1: Monocrotaline N-oxide;CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]

-34;259727;"1: Spectabiline
-2: Acetylmonocrotaline";C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)OC(=O)C)(C)O

-35;268949;1: Monocrotaline diacetate;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

-36;279070;1: Swazine;CC1C(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O

-37;323256;1: Europine N-oxide;CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])(C(C)(C)O)O)OC

-38;333106;1: (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-phenylbutanoate;CCC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O

-39;333468;1: [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylacetate;C1CN2CC=C([C@@H]2[C@@H]1O)COC(=O)CC3=CC=CC=C3

-40;333469;1: [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate;CC(C)CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O

-41;340066;"1: Intermedine N-oxide
-2: Lycopsamine N-oxide
-3: Echinatine N-oxide
-4: Rinderine N-oxide";C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O

-42;341142;1: 4,6,8,9,9a,9b-hexahydro[1,3]dioxepino[4,5,6-gh]pyrrolizine;C1CN2CC=C3C2C1OCOC3

-43;357033;1: [(7R)-7-(ethylcarbamoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-hydroxybutanoate;CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC(=O)NCC)[O-])O

-44;357034;1: [(7R)-4-oxido-7-(phenylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-hydroxybutanoate;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

-45;5281729;"1: Echimidine
-2: Heliosupine
-3: Cynoglossofin";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

-46;5458800;1: Lasiocarpine N-oxide;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-]

-47;6438237;"1: Spartioidine
-2: Seneciphynine";C/C=C/1\CC(=C)[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O

-48;6440654;1: Scorpioidine;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

-49;6604611;1: (1R,4E,6S,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C/1\C[C@@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C

-50;10569934;1: (13R)-13-hydroxyretroisosenine;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

-51;21771304;1: [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-phenylbutanoate;CC[C@](C1=CC=CC=C1)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)O

-52;44284782;[(1S,7aR)-1-[(2-hydroxy-2-phenylbutanoyl)oxy]-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl 2-hydroxy-2-phenylbutanoate;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

-53;44284870;1-hydroxy-7-{[(2-hydroxy-2-phenylpropanoyl)oxy]methyl}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;CC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O

-54;44374459;(1R)-7-[(benzoyloxy)methyl]-1-hydroxy-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;C1C[N+]2(CC=C(C2[C@@H]1O)COC(=O)C3=CC=CC=C3)[O-]

-55;44374601;(1R,7aR)-7-{[(2,3-dihydroxy-2-methylbutanoyl)oxy]methyl}-1-hydroxy-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;CC(C(C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O

-56;44559289;1: 7-Acetylscorpioidine;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

-57;71449185;1: (1S,7aR)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2S)-2-hydroxy-2-phenylbutanoate;CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)CO)O

-58;71449186;1: (1S,7aR)-1-{[(2S)-2-hydroxy-2-phenylbutanoyl]oxy}-7-(hydroxymethyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)CO)[O-])O

-59;71458133;1: (1S,7aR)-7-{[(2-hydroxy-2-phenylbutanoyl)oxy]methyl}-1-{[(2S)-2-hydroxy-2-phenylbutanoyl]oxy}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;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

-60;76313095;1: (1S,7aR)-7-({[(2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoyl]oxy}methyl)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;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-]

-61;76315880;1: (1R,5R,6R,17R)-5,6,7,7-tetramethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C[C@@H]1[C@H](C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)C)C

-62;76330453;1: Acetylusaramine;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

-63;76334042;"1: Echimidine N-oxide
-2: Aspermine N-oxide";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-]

-64;59827875;1: (1R,4Z,17R)-4-ethylidene-7,7-dimethyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C\1/CC(=C)C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)C

-65;91554673;1: (1R,17R)-4-ethylidene-7,7-dimethyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;CC=C1CC(=C)C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)C

-66;31745;1: 12,18-dihydroxy-13,19-didehydrosenecionan-11,16-dione;CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O

-67;33555;1: Acetylheliotrine;CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O

-68;43040;1: 7,9-Di-n-valerylheliotridine;CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC

-69;72614;1: Jaconine;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

-70;107939;1: (1R,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-14-ium-14-olate;CC=C1C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C

-71;119052;1: Jacozine;C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC2=O)(C)O

-72;119390;1: [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;CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]

-73;148316;1: Retronecine-7:9-(p-chlorobenzoate);C1CN2CC=C([C@@H]2[C@@H]1OC(=O)C3=CC=C(C=C3)Cl)COC(=O)C4=CC=C(C=C4)Cl

-74;148317;1: [(7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate;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

-75;148318;1: Retronecine-7,9-piperonylate;C1CN2CC=C([C@@H]2[C@@H]1OC(=O)C3=CC4=C(C=C3)OCO4)COC(=O)C5=CC6=C(C=C5)OCO6

-76;148326;1: Retronecine 7,9-phenylacetate diester;C1CN2CC=C([C@@H]2[C@@H]1OC(=O)CC3=CC=CC=C3)COC(=O)CC4=CC=CC=C4

-77;153499;1: Senecivernine;CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O)C

-78;156006;"1: Acetyllycopsamine
-2: Acetylechinatine
-3: Acetlyintermedine
-4: Acetylrinderine";C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O)O

-79;156038;4,9-dihydroxy-8-methyl-4,9-bis(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.0¹?,¹?]nonadec-13-ene-3,6,10-trione;CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)(C(C)C)O

-80;156169;1: Crotananine;CC1C(C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1C)O)C

-81;156170;Cronaburmine;CC1C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1C(C)O)C

-82;156778;1: Uplandicine;C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)O

-83;157017;1: 7H-(1,5,10)Trioxacyclotetradecino(7,8,9-gh)pyrrolizine-2,5,9(8H)-trione,3,4,11,13,15,16,16a,16b-octahydro-3,4,8-trihydroxy-3-(1-hydroxy-1-methylpropyl)-7-methyl-8-(1-methylethyl)-, (16aR,16bR)-;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

-84;158192;1: Senecicannabine;C[C@H]1C2(O1)C[C@]3(CO3)[C@@](C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)(C)O

-85;162662;1: Retronecine 7,9-bis(p-nitrobenzoate);C1CN2CC=C(C2C1OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])COC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

-86;165417;"1: Sceleratin
-2: Sceleratine";C[C@@H]1C(C(C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C1(C)O)(CO)O)C

-87;165551;1: Retusamine;CCC12C(C(C(=O)OCC3=CC[N+]4(C3(C(CC4)OC1=O)O)C)(OC2=O)C)C

-88;167211;1: Retronecine 7,9-isovalerate diester;CC(C)CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C

-89;169196;1: Crosemperine;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

-90;169779;1: Emiline;CCC1CC(=C)C(C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)O)C)(C)O

-91;179107;1: Latifoline-N-oxide;CCC(C)C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C3=C(OC(=O)C3C)C)[O-]

-92;180203;"1: Aucherine
-2: Incanine";CC(C)C1C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)O

-93;180509;1: Uluganine;CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)O

-94;181267;1: 8,12-dihydroxy-4-methyl-11,16-dioxo-15,20-dihydro-15,20-epoxysenecionan-4-ium;CC1CC2(C(O2)C)C(=O)OC3CC[N+]4(C3(C(=CC4)COC(=O)C1(C)O)O)C

-95;181871;1: Yamataimine;CC[C@H]1C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C

-96;181990;1: Bisline;CC[C@]1(C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C)O

-97;182761;1: (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate;CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C

-98;186182;1: Retronecine N-ethylcarbamate diester;CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC

-99;186973;1: (1r,7ar)-7-(methoxymethyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-yl ethylcarbamate;CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC

-100;186974;1: Retronecine 9-(N-ethylcarbamate);CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O

-101;186977;1: 7-{[(2,3-dihydroxy-2-methylbutanoyl)oxy]methyl}-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-yl 2,3-dihydroxy-2-methylbutanoate;CC(C(C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C)(C(C)O)O)O)O

-102;186980;1: O-Acetylcallimorphine;CCC(C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)OC(=O)C

-103;187805;Triacetylindicine;CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)OC(=O)C

-104;188435;1: Retroisosenine;C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@@]1(O2)C)C

-105;189677;"
-1: Othonnine";CCC1([C@@H](C(C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O

-106;190233;1: 4-hydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2h-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3h)-dione 11-oxide;CC1C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(C1(C)O)C)[O-]

-107;213104;1: Diacetylmonocrotaline;CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)OC(=O)C

-108;427386;1: 7-(hydroxymethyl)-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol;CCC[N+]12CCC(C1C(=CC2)CO)O

-109;427628;1: 5,6-dihydroxy-4,5,6,13-tetramethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium;CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C

-110;427631;1: 5,6-dihydroxy-4,5,6-trimethyl-3,7-dioxo-13-(prop-2-en-1-yl)-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium;CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)CC=C

-111;427636;1: 4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol;CC[N+]12CCC(C1C(=CC2)CO)O

-112;428743;1: (7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate;CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)C)O

-113;442740;"1: Isolycopsamine
-2: Tesselatine";C[C@H]([C@](C(C)C)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O)O

-114;442742;1: [(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;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

-115;494923;1: [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate;CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O

-116;522876;1: [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate;CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO

-117;610955;1: Indicine pertrimethylsilyl ether;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

-118;636922;1: Retrohoustine;CC(C)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O

-119;638871;1: [(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;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

-120;638872;1: (1R,7aR)-7-[[(Z)-2-Methyl-2-butenoyl]oxymethyl]-2,3,5,7a-tetrahydro-1H-pyrrolizine-1-ol;C/C=C(/C)\C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O

-121;3033169;1: 7,9-Dipivalylheliotridine;CC(C)(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(C)(C)C

-122;3038510;"1: (1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
";C1C[N@+]2(CC=C([C@@H]2[C@@H]1O)CO)[O-]

-123;3080172;1: 9-O-(R(-)-2-(4'-Chlorophenyl)-2-hydroxybutyryl)retronecine N-oxide;CC[C@@](C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)O)[O-])O

-124;3085052;"1: Croburhine
-2: Crotalarine";CCC1(C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)C(C1(C)O)(C)O)C

-125;3086069;1: Spiraline;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

-126;3360000;1: O7-Methylretronecine;COCC1=CCN2C1C(CC2)O

-127;5036864;1: 4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadeca-5,11-diene-3,8-dione;CC=C1C=C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C

-128;5134178;1: (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(1-methoxyethyl)-3-methylbutanoate;CC(C)C(C(C)OC)C(=O)OCC1=CCN2C1C(CC2)O

-129;5255771;1: 5,6-dihydroxy-6-(hydroxymethyl)-5-methyl-4-(propan-2-yl)-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(CO)O

-130;5281721;"1: Rivularine
-2: O-7-Angelylheliotridine
-3: 7-Angelyretronecine";C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO

-131;5318830;1: [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate;C/C=C(\C)/C(=O)OCC1=CCN2C1[C@@H](CC2)O

-132;5319875;1: (4R,5R,6S,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;C[C@H]1C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@]1(C)O)(C)O

-133;5319976;1: [(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;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O

-134;5320165;1: (1R,4E)-4-ethylidene-7-hydroxy-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C/1\CC(C(C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)O)C

-135;5321160;1: (1R,5R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C[C@@H]1C(C(C(=O)OCC2=CCN3C2[C@@H](CC3)OC(=O)C1(C)O)(CO)O)C

-136;5368830;1: Doriasenine;C/C=C(/CO)\C(=O)OCC1=CCN2C1C(CC2)OC(=O)/C=C(\C)/CO

-137;5379437;1: (4E)-5,7-bis(acetyloxy)-4-ethylidene-17-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-14-ium;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

-138;5566367;1: (1R,4Z,7S,17S)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C\1/CC(=C)[C@](C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC1=O)(C)O

-139;5969895;1: (4E)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C/1\CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O

-140;6104648;1: (4E)-4-ethylidene-7-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-14-ium-14-olate;C/C=C/1\CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C

-141;6254547;1: 4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0<14,17>]he ptadeca-5,11-diene-3,8-dione;C/C=C/1\C=C(/C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)\C

-142;6351912;1: (1R,7aR)-7-({[(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate;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

-143;6429351;1: 5,6-Dihydro-7,9-dimethoxy-7H-pyrrolizine;COCC1=CCN2C1[C@@H](CC2)OC

-144;6429352;1: 7-acetyl-9-(2,3-dihydroxybutyryl) retronecine;CC(C(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O)O

-145;6429354;1: 7-acetyl-9-(2-hydroxy-3-methylbutyryl) retronecine;CC(C)C(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O

-146;6429355;1: 7-acetyl-9-(2-methylbutyryl) retronecine;CCC(C)C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C

-147;6429356;1: 7-Acetylretronecine;CC(=O)O[C@@H]1CCN2C1C(=CC2)CO

-148;6431047;1: 3'-Acetylheliosupine;C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O

-149;6431048;1: 7-(2-Methylbutyryl)-9-(2,3-dihydroxybutyryl) retronecine;CCC(C)C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)O)O

-150;6433648;1: Istidine;C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC1=O)[O-])(CO)O)C

-151;6433995;1: Hydroxysenkirkine;C/C=C/1\CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(CO)O)C

-152;6437833;1: (4Z)-7-(acetyloxy)-4-ethenyl-17-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadeca-4,11-dien-14-ium;CC1/C=C(/C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)O)C)\C=C

-153;6437851;1: (1,6)Dioxacyclododecino(2,3,4-gh)pyrrolizinium, 3-ethylidene-2,3,4,5,6,7,9,11,13,14,14a,14b-dodecahydro-6,14b-dihydroxy-5,6,12-trimethyl-2,7-dioxo-, (3Z,5R,6R,14aR,14bS)-(partial)-;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

-154;6440495;1: Symphytine oxide;C/C=C(\C)/C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-]

-155;6440559;1: 2H-(1,6)Dioxacyclotridecino(2,3,4-gh)pyrrolizine-2,8(5H)-dione,6,7,10,12,14,15,15a,15b-octahydro-7-hydroxy-4,6,7-trimethyl-, (3Z,6R,7R,15aR,15bR)-;C[C@@H]1C/C(=C/C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)/C

-156;6440796;"1: Triangularine
-2: Triangularicine
-3: Neotriangularicine";C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO

-157;6440923;1: Epoxyseneciphylline;C/C=C\1/CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O

-158;6441608;1: [(7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate;C1CN2CC=C([C@@H]2[C@@H]1OC(=O)/C=C/C3=CC=CC=C3)COC(=O)/C=C/C4=CC=CC=C4

-159;6442429;1: Cynoglossamine;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

-160;6442556;1: 9-Angeloylretronecine N-oxide;C/C=C(/C)\C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-]

-161;6442559;1: (4Z)-5,7-BIS(ACETYLOXY)-4-ETHYLIDENE-17-HYDROXY-6,7,14-TRIMETHYL-3,8-DIOXO-2,9-DIOXA-14-AZATRICYCLO[9.5.1.0(1)?,(1)?]HEPTADEC-11-EN-14-IUM;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

-162;6442619;1: Seneciphylline N-oxide;C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O

-163;6443105;"1: [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
";CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/C

-164;6556553;1: (1S,4S,5R,6R,16R)-5,6-dihydroxy-5,6-dimethyl-4-(propan-2-yl)-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;CC(C)[C@@H]1C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O

-165;6708770;1: (1R,6R,7R)-4-ethylidene-7-hydroxy-7-(2-hydroxyethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;CC=C1C[C@H]([C@@](C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)(CCO)O)C

-166;7082455;1: (1R,7R,17S)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;CC=C1CC(=C)[C@@](C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC1=O)(C)O

-167;7224673;1: (1R,4E,5Z,7S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadeca-5,11-diene-3,8-dione;C/C=C/1\C=C(/[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)\C

-168;7457361;1: (1R,8R)-4-benzyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol;C1C[N+]2(CC=C([C@@H]2[C@@H]1O)CO)CC3=CC=CC=C3

-169;9548770;1: Senecionan;C/C=C\1/C[C@H]([C@@H](COCC2=CCN3[C@H]2[C@@H](CC3)OC1)C)C

-170;9975102;1: (1R,8S)-8-hydroxy-8-(hydroxymethyl)-4,6-dimethylidene-2,10-dioxa-15-azatricyclo[10.5.1.0¹?,¹?]octadec-12-ene-3,9-dione;C=C1CC(=C)C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@](C1)(CO)O

-171;10023607;1: (1S,7aR)-7-({[2-hydroxy-3-methoxy-2-(propan-2-yl)butanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate;C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)C)(C(C)OC)O

-172;10095536;1: [(1R,7aR)-1-[(3-hydroxy-3-methylbutanoyl)oxy]-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R)-2-[(1S)-1-(acetyloxy)ethyl]-2-hydroxy-3,3-dimethylbutanoate;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

-173;10251171;1: [(1R,7aR)-1-[(3-hydroxy-3-methylbutanoyl)oxy]-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3,3-dimethylbutanoate;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

-174;10253491;1: (1S,7aR)-7-({[3-(acetyloxy)-2-hydroxy-2-(2-hydroxypropan-2-yl)butanoyl]oxy}methyl)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;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-]

-175;10412383;1: (1S,7aR)-7-({[3-(acetyloxy)-2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoyl]oxy}methyl)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;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-]

-176;10548599;1: (1R,5S,6R,7R,8S,18R)-5,7,8-trimethyl-3,9-dioxo-2,10,19-trioxa-15-azatetracyclo[10.5.1.1?,?.0¹?,¹?]nonadec-12-en-6-yl acetate;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

-177;10569935;1: (1R,5R,7S,8S,18R)-7-hydroxy-5,7,8-trimethyl-2,10,19-trioxa-15-azatetracyclo[10.5.1.1?,?.0¹?,¹?]nonadec-12-ene-3,9-dione;C[C@@]12CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@@](O1)([C@@](C2)(C)O)C

-178;10572157;1: (1R,5S,6R,16S)-6-(benzyloxy)-5,6-dimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;C[C@H]1CC(=O)O[C@@H]2CCN3[C@H]2C(=CC3)COC(=O)[C@]1(C)OCC4=CC=CC=C4

-179;10577975;1: [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S,3R)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-5-oxo-5-[(3-sulfanylpropyl)sulfanyl]pentanoate;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

-180;10597940;1: (1R,5R,6S,16R)-6-[(4-methoxyphenyl)methoxy]-5,6-dimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;C[C@@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]1(C)OCC4=CC=C(C=C4)OC

-181;10639512;1: 7-Angeloyl-9-(2-methylbutyryl)retronecine;CCC(C)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C

-182;10696910;1: [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethylbutanoate;C[C@H](C=C1SCCCS1)[C@@](C)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)OCC4=CC=C(C=C4)OC

-183;10710914;1: 7-Tigloyl-9-(2-methylbutyryl)retronecine;CCC(C)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C

-184;10719345;1: [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S,3R)-2-(benzyloxy)-4-(1,3-dithian-2-ylidene)-2,3-dimethylbutanoate;C[C@H](C=C1SCCCS1)[C@@](C)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)OCC4=CC=CC=C4

-185;10759513;1: 7-Angeloyl-9-(2,3-dihydroxybutyryl)retronecine;C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O

-186;10838897;1: [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S,3R)-2-(benzyloxy)-2,3-dimethyl-5-oxo-5-[(3-sulfanylpropyl)sulfanyl]pentanoate;C[C@H](CC(=O)SCCCS)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)OCC3=CC=CC=C3

-187;10938567;1: (2Z,4R,5R)-6-{[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methoxy}-2-ethylidene-4,5-dimethyl-5-[(methylsulfanyl)methoxy]-6-oxohexanoic acid;C/C=C(/C[C@@H](C)[C@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)OCSC)\C(=O)O

-188;10939203;1: 1-(benzyloxy)-7-[(benzyloxy)methyl]-4-methyl-7a-(sulfonatooxy)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)[O-])OCC4=CC=CC=C4

-189;10991752;1: (1R,7aR)-7-{[(tert-butyldimethylsilyl)oxy]methyl}-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate;C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C)(C)C(C)(C)C

-190;10992912;1: Acetyldulciformine N-oxide;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

-191;10996028;1: (1R,7aR)-7-{[(tert-butyldimethylsilyl)oxy]methyl}-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl 1-[2-(trimethylsilyl)ethyl] (2R,3R,4R)-2-[(tert-butyldimethylsilyl)oxy]-2,3,4-trimethyl-5-methylidenehexanedioate;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

-192;11008580;1: methyl (1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carboxylate;COC(=O)C1=CCN2[C@H]1[C@@H](CC2)O

-193;11011039;1: (1R,7aR)-7-{[(tert-butyldimethylsilyl)oxy]methyl}-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol;CC(C)(C)[Si](C)(C)OCC1=CCN2[C@H]1[C@@H](CC2)O

-194;11014516;"1: (1R,7aR)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol; dibutylstannane";CCCC[Sn]CCCC.C1CN2CC=C([C@@H]2[C@@H]1O)CO

-195;11058357;1: (1R,4E,6R,7R,17R)-4-ethylidene-6,7-dimethyl-7-[(methylsulfanyl)methoxy]-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OCSC)C

-196;11068907;1: (1R,4S,6S,7S,17R)-4-ethyl-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-7-yl acetate;CC[C@H]1C[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C

-197;11241297;1: [(1S,7aR)-1-(tert-butoxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methanol;CC(C)(C)O[C@H]1CCN2[C@@H]1C(=CC2)CO

-198;11436705;1: ethyl (1S,7aR)-1-(tert-butoxy)-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carboxylate;CCOC(=O)C1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C

-199;11522514;1: (S)-2-Hydroxy-2-[(S)-1-hydroxyethyl]-4-methylvaleric acid [(7S,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-3H-pyrrolizine-1-yl]methyl ester;C[C@@H]([C@@](CC(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O

-200;11594349;1: (1R,3R,4R,14R)-4-hydroxy-3-methyl-4-(propan-2-yl)-2,6-dioxa-11-azatricyclo[6.5.1.0¹¹,¹?]tetradec-8-en-5-one;C[C@@H]1[C@@](C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3)(C(C)C)O

-201;11618501;1: methyl (1R,7aR)-1-[(1S)-1-[2,4,6-tris(propan-2-yl)phenyl]ethoxy]-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carboxylate;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

-202;11811349;1: (1R,4Z,6R,7R,17R)-4-ethylidene-6,7-dimethyl-7-[(methylsulfanyl)methoxy]-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OCSC)C

-203;11827237;1: 1-(benzyloxy)-7-[(benzyloxy)methyl]-7a-({[(Z)-[methoxy(oxido)methylidene]amino]sulfonyl}oxy)-4-methyl-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)/N=C(/[O-])\OC)OCC4=CC=CC=C4

-204;11827238;1: 1-(benzyloxy)-7-[(benzyloxy)methyl]-7a-{[(methoxycarbonyl)sulfamoyl]oxy}-4-methyl-2,3,5,7a-tetrahydro-1h-pyrrolizinium;C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)NC(=O)OC)OCC4=CC=CC=C4

-205;12085704;1: Leptanthine N-oxide;C[C@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])(C(C)(C)O)O)O

-206;12085705;1: Leptanthine;C[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)(C(C)(C)O)O)O

-207;12085706;1: 3'-O-Acetylechihumiline N-oxide;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

-208;12299896;1: (1R,4Z,6R,7S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C\1/C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C

-209;12308839;1: Hydroxymyoscorpine;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

-210;13195112;1: 7-Tigloylretronecine;C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO

-211;13258912;1: (1R,4Z,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-14-ium-14-olate;C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O

-212;14313395;1: [(1R,7aR)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S,3R,4R)-3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate;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

-213;14313398;1: 9-Tigloylretronecine;C/C=C(\C)/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O

-214;14589301;1: (1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl benzoate;C1CN2CC=C(C2C1O)COC(=O)C3=CC=CC=C3

-215;14680172;1: Parsonsianine;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

-216;14825842;1: Eruciflorine;C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O

-217;14845641;1: Parsonsianidine;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

-218;14845643;1: 17-Methylparsonsianidine;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

-219;15060933;1: Parsonsine;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

-220;15060936;1: 14-Deoxyparsonsianidine;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

-221;15240755;"1: 3'-Acetylindicine
-2: 3'-Acetylsupinine
-3: 3'-Acetylechinatine
-4: 3'-Acetylrinderine";C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C

-222;15286355;1: Echihumiline;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

-223;15286357;"1: 7-Senecioylretronecine
-2: 7-Senecioylheliotridine";CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)C

-224;15286358;"1: Echiupinine
-2: 7-Senecioylrinderine";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

-225;15558714;1: Dicrotaline;CC1(CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1)O

-226;15559784;1: 2,3,5,7a-Tetrahydro-1-hydroxy-1H-pyrrolizine-7-methanol 4-oxide;C1C[N+]2(CC=C(C2C1O)CO)[O-]

-227;15765644;1: 3'-Acetylechimidine;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

-228;15765645;"1: 9-Senecioylretronecine
";CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)C

-229;15967910;1: (1R,4Z,6R,7R)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-14-ium-17-olate;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

-230;16687858;1: (7R,12R)-9,9-dibutyl-8,10-dioxa-4-aza-9-stannatricyclo[5.4.1.0?,¹²]dodec-1-ene;CCCC[Sn]1(OCC2=CCN3[C@H]2[C@H](O1)CC3)CCCC

-231;20056157;1: (4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium-13-olate;C[C@H]1C(=O)OC2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)[O-]

-232;20056173;1: (1R,5R,7R,8S,15S,18R)-15-(chloromethyl)-5,7,8-trimethyl-3,9-dioxo-2,10,19-trioxa-15-azatetracyclo[10.5.1.1?,?.0¹?,¹?]nonadec-12-en-15-ium;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

-233;20106090;1: (1S,7aR)-1-hydroxy-7-[({2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoyl}oxy)methyl]-4-methyl-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;C[C@H](C(C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)C)O)OC

-234;20839516;1: (1R,4Z,6S,7S,17R)-4-ethylidene-7-hydroxy-6-(hydroxymethyl)-7-methyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C\1/C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)CO

-235;21124823;1: (1R)-4-ethyl-6,16-dihydroxy-4,6,13-trimethyl-5-methylidene-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium;CCC1(CO[C@@H]2CC[N+]3(C2(C(=CC3)COCC(C1=C)(C)O)O)C)C

-236;21586628;1: (1R,7aR)-1-hydroxy-7-(hydroxymethyl)-4-methyl-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;C[N+]12CC[C@H]([C@H]1C(=CC2)CO)O

-237;21586631;1: (1R,4Z,7R,8R,18R)-8-hydroxy-5,7,8-trimethyl-2,10-dioxa-15-azatricyclo[10.5.1.0¹?,¹?]octadeca-4,12-diene-3,9-dione;C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)/C

-238;21606568;1: (1R,4Z,5S,6S,7S)-5,7-bis(acetyloxy)-4-ethylidene-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-14-ium-17-olate;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

-239;21671366;1: (1R,7aR)-7-[(benzyloxy)methyl]-1-[(2-methoxyethoxy)methoxy]-2,3,5,7a-tetrahydro-1H-pyrrolizine;COCCOCO[C@@H]1CCN2[C@@H]1C(=CC2)COCC3=CC=CC=C3

-240;21671448;1: (1S,7aS)-1-(benzyloxy)-7-[(benzyloxy)methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizine;C1CN2CC=C([C@H]2[C@H]1OCC3=CC=CC=C3)COCC4=CC=CC=C4

-241;21762186;1: tert-butyl (1R,16R)-3,7-dioxo-2,8-dioxa-5,13-diazatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-5-carboxylate;CC(C)(C)OC(=O)N1CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1

-242;21762187;1: (1R,16R)-2,8-dioxa-5,13-diazatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;C1CN2CC=C3[C@@H]2[C@@H]1OC(=O)CNCC(=O)OC3

-243;21762188;1: (1R,16R)-5-(3-carboxypropanoyl)-3,7-dioxo-2,8-dioxa-5,13-diazatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium;C1C[NH+]2CC=C3[C@@H]2[C@@H]1OC(=O)CN(CC(=O)OC3)C(=O)CCC(=O)O

-244;21762361;1: (1R,16R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;CC1(SCCCS1)CC2CC(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC(=O)C2

-245;21762363;1: 2-{[(Z)-{1-[(1R,16R)-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-5-yl]propan-2-ylidene}amino]oxy}acetic acid;C/C(=N/OCC(=O)O)/CC1CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1

-246;23305243;1: (4'E)-4'-ethylidene-7'-hydroxy-7'-methyl-2',9'-dioxa-14'-azaspiro[oxirane-2,6'-tricyclo[9.5.1.0¹?,¹?]heptadecan]-11'-ene-3',8'-dione;C/C=C/1\CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O

-247;23305253;1: (1R,4Z,6R,7R,17S)-7,17-dihydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-14-ium;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

-248;23350898;1: (1R,4E,6R,7S,17R)-4-ethylidene-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene;C/C=C/1\C[C@H]([C@@H](COCC2=CCN3[C@H]2[C@@H](CC3)OC1)C)C

-249;23968120;1: Rinderine;CC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O)O

-250;26879145;1: (1R,7aR)-1-hydroxy-7-({[(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-4-methyl-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)C)O)O

-251;38364109;1: (1R,4S,5S,6S,16R)-4,5-dihydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium-13-olate;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-]

-252;44374956;1: (1R)-1-hydroxy-7-{[(2-phenylacetyl)oxy]methyl}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;C1C[N+]2(CC=C(C2[C@@H]1O)COC(=O)CC3=CC=CC=C3)[O-]

-253;53462637;1: (16aR,16bR)-3,4,8-trihydroxy-3-(2-hydroxybutan-2-yl)-7-methyl-8-(propan-2-yl)-3,4,11,13,15,16,16a,16b-octahydro-7H-[1,5,10]trioxacyclotetradecino[7,8,9-gh]pyrrolizine-2,5,9(8H)-trione;CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)C)O)C)O)O)O

-254;56776345;1: 4,5-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)(C)O

-255;71358863;"1: 1H-Pyrrolizine-7-carboxylicacid, 2,3,5,7a-tetrahydro-1-hydroxy-, (1S,7aR)-
";C1CN2CC=C([C@@H]2[C@H]1O)C(=O)O

-256;71440312;1: Callimorphine;CCC(C)(C(=O)OCC1=CCN2C1C(CC2)O)OC(=O)C

-257;72701752;1: (1S,7aR)-1-hydroxy-7-{[(2,3,4-trihydroxy-2,3-dimethylpentanoyl)oxy]methyl}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)O)O

-258;72702799;1: Acetylrinderine N-oxide;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

-259;72702800;1: (1S,7aR)-1-{[2,3-dihydroxy-2-(propan-2-yl)butanoyl]oxy}-7-({[2,3-dihydroxy-2-(propan-2-yl)butanoyl]oxy}methyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;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

-260;73759932;1: Retronecine, bis(2-methylcrotonate);C/C=C(\C)/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C

-261;73893110;1: (1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl acetate;CC(=O)OCC1=CCN2C1C(CC2)O

-262;73893120;1: [1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl acetate;CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C

-263;73893122;1: [1-(heptanoyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl heptanoate;CCCCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCCCC

-264;73893125;1: (1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2-(2-hydroxy-3,4-dimethyl-5-oxooxolan-2-yl)acetate;CC1C(C(OC1=O)(CC(=O)OCC2=CCN3C2C(CC3)O)O)C

-265;78358487;1: Jacoline;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

-266;91735634;1: 7-(Acetoxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl tiglate;C/C=C(\C)/C(=O)OC1CCN2C1C(=CC2)COC(=O)C

-267;91746708;1: (1'R,2S,3S,6'S,7'R,17'R)-7'-hydroxy-3,7'-dimethyldispiro[oxirane-2,4'-[2,9]dioxa-[14]azatricyclo[9.5.1.0¹?,¹?]heptadecane-6',2''-oxiran]-11'-ene-3',8'-dione;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

-268;91746994;1: Acetylerucifoline;C/C=C\1/CC2(C(O2)(C(=O)OCC3=CCN4[C@@H]3[C@H](CC4)OC1=O)C)COC(=O)C

-269;91746995;1: Acetylgynuramine;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

-270;91746999;1: Erucifoline (E );C/C=C/1\CC2(C(O2)(C(=O)OCC3=CCN4[C@@H]3[C@@H](CC4)OC1=O)C)CO

-271;91747008;1: Creatonotine;CC[C@H](C)[C@@H](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O

-272;91747009;1: Dehydrojaconine;CC([C@]1(CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)O)Cl

-273;91747010;1: Desoxyaxillarine;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

-274;91747011;1: Isocreatonotine;CC(C)[C@H](C(=O)O[C@@H]1CCN2C1C(=CC2)CO)O

-275;91747348;1: 7-acetyl-9-curassavoylheliotridine;CCC(C)[C@@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)O

-276;91747349;1: 7-acetyl-9-sarracinoylretronecine;CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)C

-277;91747351;1: 7-Diacetylintermedine;C[C@@H]([C@](C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)OC(=O)C

-278;91747352;1: 7-Diacetyllycopsamine;C[C@@H](C(C(C)C)(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O)OC(=O)C

-279;91747355;1: 9-Curassavoylheliotridine;CCC(C)[C@@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O

-280;91747358;1: Dihydroxytriangularicine;C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)C(CO)(C(C)O)O

-281;91747359;1: Dihydroxytriangularine;C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(CO)(C(C)O)O

-282;91747605;1: beta.-isovaleryl echinatine;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

-283;91747606;1: beta.-tiglyl echinatine;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

-284;91747608;1: 7-Acetylechinatine;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

-285;91747609;1: 7-Angelylechinatine;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

-286;91747611;1: 7-Tiglylechinatine;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

-287;91748008;1: 7-Senecioyllycopsamine;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

-288;91748009;1: Pycnanthine;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

-289;91748011;1: 7-Angeloyl-9-(2,3-dihydroxylbutyryl)heliotridine;C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O

-290;91748012;1: 7-Angeloyl-9-(2-methylbutyryl)heliotridine;CCC(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C

-291;91749686;1: 7-Tigloyl-9-dihydroxysenecioylretronecine;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)(C)O)O

-292;91749687;1: 9-Angeloylanacrotine;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

-293;91749688;1: 9-Hydroxyheptanoylretronecine;CCCCCCC(=O)OCC1=CCN2C1[C@@H](CC2)O

-294;91749690;1: 9-Isosenecioylretronecine;CC(=C)CC(=O)OCC1=CCN2C1[C@@H](CC2)O

-295;91749691;1: Acetylsenecivernine;C[C@H]1[C@H]([C@](C(=O)OCC2=CCN3C2[C@H](CC3)OC(=O)C1=C)(C)OC(=O)C)C

-296;91749692;1: Methylmonocrotaline;C[C@]1(C(=O)OCC2=CCN3C2[C@H](CC3)OC(=O)C([C@]1(C)O)(C)C)O

-297;91751310;1: 3'-Acetylechiupinine;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

-298;91751311;1: 3'-Acetylmyoscorpine;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

-299;91751312;1: 3'-Benzoylindicine;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

-300;91751313;1: 3'-cis-Cinnamoylindicine;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

-301;91751314;1: 3'-Dihydrocinnamoylindicine;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

-302;91751316;1: 7-Propionylintermedine;CCC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O

-303;91751437;1: [(1S,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl 3-methylbut-2-enoate;CC(=CC(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)C

-304;91752775;1: (5R,9Z,12R,18R)-9-ethylidene-5,7-dimethyl-3,6,11-trioxa-15-azatetracyclo[10.5.1.0?,?.0¹?,¹?]octadec-1(17)-ene-4,10-dione;C/C=C\1/CC2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)C

-305;91752874;1: 7-(1H-Pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol;C1CN2CC=C(C2C1O)COC3=CC=CN3

-306;91752876;1: [7-(Hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1H-pyrrole-3-carboxylate;COCC1=CCN2C1C(CC2)OC(=O)C3=CNC=C3

-307;91752877;1: [(7R)-7-Hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl hexanoate;CCCCCC(=O)OCC1=CCN2C1[C@@H](CC2)O

-308;91753270;1: Grahamine;CCC(C)C(=O)OC1(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C)C

-309;91753274;1: Pumiline A;CC(C)[C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@@]14CO4)(C)O

-310;91753673;"1: 8-Epineosarracine
-2: 8-Episarracine";C/C=C(/C)\C(=O)O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)C=C(C)C

-311;92167309;1: (1R,7aS)-1-hydroxy-7-(hydroxymethyl)-4-(prop-2-en-1-yl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;C=CC[N+]12CC[C@H]([C@@H]1C(=CC2)CO)O

-312;92170778;1: (1R,7aS)-1-hydroxy-7-({[(2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoyl]oxy}methyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)OC

-313;92240481;1: [(1R,7aS)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate;C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@@H]1[C@@H](CC2)O)O)O

-314;92245581;1: (1R,7aS)-1-hydroxy-7-({[(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)O

-315;92245583;1: (1R,7aS)-1-hydroxy-7-({[(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)O

-316;92245889;1: (1R,4S,5S,6S,16R)-5,6-dihydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium-13-olate;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-]

-317;92245890;1: (1R,4R,5S,6S,16R)-5,6-dihydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium-13-olate;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-]

-318;92245891;1: (1S,4S,5S,6S,16R)-5,6-dihydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium-13-olate;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-]

-319;92245892;1: (1S,4R,5S,6S,16R)-5,6-dihydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium-13-olate;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-]

-320;92254804;1: (1R,7aR)-7-({[(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoyl]oxy}methyl)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;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-]

-321;92258314;1: (1R,4S,5S,6S,16R)-5,6-dihydroxy-4,5,6,13-tetramethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium;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

-322;92258315;1: (1R,4R,5S,6S,16R)-5,6-dihydroxy-4,5,6,13-tetramethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium;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

-323;92258316;1: (1S,4S,5S,6S,16R)-5,6-dihydroxy-4,5,6,13-tetramethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium;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

-324;92258317;1: (1S,4R,5S,6S,16R)-5,6-dihydroxy-4,5,6,13-tetramethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium;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

-325;92258329;1: (1R,7aS)-4-ethyl-1-hydroxy-7-(hydroxymethyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;CC[N+]12CC[C@H]([C@@H]1C(=CC2)CO)O

-326;94908779;1: (1'R,2S,5'R,7'S,17'R)-7'-hydroxy-5',7'-dimethyl-4'-methylidene-2',9'-dioxa-14'-azaspiro[oxirane-2,6'-tricyclo[9.5.1.0¹?,¹?]heptadecan]-11'-ene-3',8'-dione;C[C@@H]1C(=C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@]14CO4)(C)O

-327;100854393;1: (1R,4S,5S,6S,16R)-4,5-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@]1(C)O)(C)O

-328;100925967;1: Acetylduciformine;CC[C@H]1C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C

-329;100979629;1: 12-(tert-Butyldimethylsiloxy)-14-methyl-21-norsenecionan-11,16-dione;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

-330;100979630;1: 9,12-Bis(tert-butyldimethylsiloxy)-10-[1-(trimethylsilyl)ethyl]-14-methyl-21-nor-9,10-secosenecionan-11,16-dione;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

-331;100979631;1: 9-Hydroxy-12-(tert-butyldimethylsiloxy)-10-[1-(trimethylsilyl)ethyl]-14-methyl-21-nor-9,10-secosenecionan-11,16-dione;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

-332;101134822;1: Junceine;CC(C)C1C[C@]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)(C)O

-333;101244775;1: (2S,3S)-2,3-Dihydroxy-2-ethylbutanoic acid [(7R)-7beta-hydroxy-5,6,7,7aalpha-tetrahydro-3H-pyrrolizine-1-yl]methyl ester;CC[C@]([C@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O

-334;101244776;1: 2,3-Dihydroxy-2-ethylbutanoic acid (1R)-7-(hydroxymethyl)-2,3,5,7abeta-tetrahydro-1H-pyrrolizine-1alpha-yl ester;CCC(C(C)O)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O

-335;101286187;1: (1R,4R,7aS)-1,7a-dihydroxy-7-(hydroxymethyl)-4-methyl-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;C[N@+]12CC[C@H]([C@]1(C(=CC2)CO)O)O

-336;101288094;1: Pentanedioic acid 1-[(1R)-2,3,5,7abeta-tetrahydro-1alpha-hydroxy-1H-pyrrolizin-7-yl]methyl 5-(2,2,2-trichloroethyl) ester;C1CN2CC=C([C@@H]2[C@@H]1O)COC(=O)CCCC(=O)OCC(Cl)(Cl)Cl

-337;101289784;1: Crotastriatine;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

-338;101339003;1: Aspermine;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

-339;101339004;1: 7-Acetyllycopsamine N-oxide;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

-340;101339005;1: Uplandicine N-oxide;CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])(C(C)(C)O)O)O

-341;101339006;"1: Echiumine N-oxide
-2: Symlandine N-oxide";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-]

-342;101360987;1: (2S,3S)-2,3-Dihydroxy-2-isopropylbutanoic acid [(1R)-2,3,5,7abeta-tetrahydro-7-(hydroxymethyl)-1H-pyrrolizine 4-oxide]-1alpha-yl ester;C[C@@H]([C@@](C(C)C)(C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O)O

-343;101526911;1: Acetylsenecionin;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

-344;101602684;1: Heliospathine;CCC(C)C(C(C)O)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O

-345;101605596;1: 12-Seco-14-deoxyparsonsianine-13-methyl ester;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

-346;101609673;1: Myoscorpine N-oxide;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-]

-347;101609674;1: Echiupinine-N-oxide;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

-348;101613210;1: Ideamine A N-oxide;CC[C@]([C@H](C)O)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O

-349;101613211;1: Parsonsine 4-oxide;C[C@@H]1[C@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)[O-])(C(C)C)O

-350;101616166;1: Ideamine B N-oxide;CC[C@@]1([C@@H](OC(=O)C[C@@](C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC1=O)[O-])(C(C)C)O)C)O

-351;101635998;1: 13-O-Acetyldicrotaline;CC(=O)O[C@]1(CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1)C

-352;101648301;"1: (2R,3S)-2-Isopropyl-2,3-bis[(trimethylsilyl)oxy]butanoic acid [[(1R)-2,3,5,7abeta-tetrahydro-1alpha-[(trimethylsilyl)oxy]-1H-pyrrolizin]-7-yl]methyl ester
";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

-353;101664189;1: 16-Deoxyparsonsianidine N-oxide;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

-354;101674026;1: Lithosenine;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

-355;101674027;1: Acetyllithosenine;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

-356;101696510;1: (1R,7aR)-7-({[(2R)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoyl]oxy}methyl)-1-{[(2E)-4-hydroxy-3-methylbut-2-enoyl]oxy}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;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

-357;101705400;1: [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2Z)-2-(hydroxymethyl)but-2-enoate;C/C=C(/CO)\C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O

-358;101705715;1: Neotriangularicine;C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/CO

-359;101779180;1: Crotalanan;C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H]1C)C

-360;101915797;1: 5'-Acetyllasiocarpine;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

-361;101915798;1: 7-Acetyleuropine;C[C@@H]([C@](C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)(C(C)(C)O)O)OC

-362;101915799;1: 5'-Acetyllasiocarpine N-oxide;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-]

-363;101949642;1: Merenskine;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

-364;102004942;"1: Ligularine
-2: Crotafoline";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

-365;102064908;3'-Acetylindicine N-oxide;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

-366;102090418;1: Crobarbatine;C[C@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O

-367;102092537;1: (12S)-12-Hydroxyretroisosenine;C[C@]12CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@](O1)([C@@](C2)(C)O)C

-368;102115589;1: (1S)-1-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-pyrrolizin-7-yl]methyl}-7-({[2-hydroxy-3-methoxy-2-(propan-2-yl)butanoyl]oxy}methyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;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

-369;102115628;1: Anadoline;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

-370;102122201;1: 2'-Acetylheliotrine;C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)OC(=O)C)OC

-371;102144111;1: Seneciphyllinine N-oxide;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

-372;102207572;1: 5'-O-Acetylechimidine;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

-373;102228697;1: 2,3-Dihydroxy-2-(1-methylethyl)butanoic acid [[1-(2-isopropyl-2,3-dihydroxybutanoyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizine 4-oxide]-7-yl]methyl ester;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

-374;102228698;1: (2S,3R)-2,3-Dihydroxy-2-(1-methylethyl)butanoic acid [[(1R,7aS)-1alpha-acetoxy-2,3,5,7a-tetrahydro-1H-pyrrolizine 4-oxide]-7-yl]methyl ester;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

-375;102228699;1: 2,3,4-Trihydroxy-2,3-dimethylvaleric acid [[1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizine 4-oxide]-7-yl]methyl ester;CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O)O)O

-376;102445396;1: (1R,4R,6R,7S,17R)-4-[(1R)-1-chloroethyl]-4,7-dihydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;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

-377;102478913;1: (7R,8R)-Petranine;C/C=C(/C)\C(=O)OCC1=CC[N+]23[C@H]1[C@H](CC2)OC3

-378;102588230;1: 2'',3''-Epoxyechiumine;CC1C(O1)(C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O

-379;118701696;1: (4S,8R,9S)-4,9-dihydroxy-8-methyl-4,9-bis(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.0¹?,¹?]nonadec-13-ene-3,6,10-trione;C[C@@H]1[C@](C(=O)OCC2=CCN3C2C(CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)(C(C)C)O

-380;5380224;1: Heleurine;C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)OC

-381;442706;"1: Cynaustine
-2: Supinine
-3: Coromandalinine";C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O

-382;32319;1: Supinine N-oxide;C[C@@H](C(C(C)C)(C(=O)OCC1=CC[N@+]2(C1CCC2)[O-])O)O

-383;158633;1: Curassavinine;CCC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O

-384;190040;1: Heleurine N-oxide;C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)OC(=O)C)OC(=O)C

-385;5352405;1: (2-{[(2E)-2-methylbut-2-enoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl (2E)-2-methylbut-2-enoate;C/C=C(\C)/C(=O)OCC1=CCN2C1CC(C2)OC(=O)/C(=C/C)/C

-386;11723103;1: (7aS)-7-({[2-hydroxy-3-methoxy-2-(propan-2-yl)butanoyl]oxy}methyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])O

-387;91747534;1: (7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2E)-but-2-enoate;C/C=C/C(=O)OCC1=CCN2[C@H]1CCC2

-388;91747615;1: (7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2S)-3-methyl-2-[(trimethylsilyl)oxy]-2-[(1R)-1-[(trimethylsilyl)oxy]ethyl]butanoate;C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O[Si](C)(C)C)O[Si](C)(C)C

-389;101044824;1: Ilamine;C[C@H]([C@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)(C)O)O)OC

-390;101044825;1: Ilamine N-oxide;C[C@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])(C(C)(C)O)O)OC

-391;5281720;"1: Anacrotine
-2: Crotalaburnine";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

-392;5459074;"1: Madurensine
";C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3C2[C@@H]([C@@H](C3)OC1=O)O)(C)O)C

-393;5281752;"1: Senkirkine
-2: Neosenkirkine
-3: Renardine
-4: Syneilesine";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

-394;5284440;"1: Fukinotoxin
-2: Petasitenine
-3: Ot(h)osenine
-4: Tomentosine";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

-395;5281740;1: Otonecine;CN1CC[C@H](C(=O)/C(=C\C1)/CO)O

-396;6441254;1: Acetylanonamine;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

-397;22310115;1: (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;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

-398;12041879;1: (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;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

-399;44559774;1: (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;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

-400;59827871;1: (1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethyl-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-ene-3,8,17-trione;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

-401;119243;1: (1R,3'S,4S,6R,7R)-7-hydroxy-3',6,7,14-tetramethyl-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-ene-3,8,17-trione;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

-402;526538;"1: 4,8-Secosenecionan-8,11,16-trione, 12-(acetyloxy)-4-methyl-
";CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C

-403;3713463;"1: 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
";CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)O)O

-404;4095226;1: (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;CC(=O)OC1(C(=O)OCC2=CCN(CCC(C2=O)OC(=O)C(=CC1(C)C)C=C)C)C

-405;5281726;1: Doronine;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

-406;5284370;1: Clivoline;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

-407;6324941;1: [(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;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

-408;6428023;1: Acetylsenkirkine;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

-409;6440206;1: Neopetasitenine;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

-410;6440207;"1: Ligularidine
-2: O-Acetylcrotavernine";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

-411;6440919;1: Dihydroclivorine;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

-412;6440920;1: Neoligularidine;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

-413;6440921;1: Ligularizine;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

-414;6441405;1: Floradanin;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

-415;6442432;"1: Desacetyldoronine
-2: Otonecin-jaconine";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

-416;10880125;1: [(6R)-6-(acetyloxy)-1-methyl-5-oxo-1,2,5,6,7,8-hexahydroazocin-4-yl]methyl acetate;CC(=O)OC/C/1=C/CN(CC[C@H](C1=O)OC(=O)C)C

-417;11111309;1: 4-(benzyloxy)-6-[(benzyloxy)methyl]-1-methyl-1,2,3,4,5,8-hexahydroazocin-5-one;CN1CCC(C(=O)/C(=C\C1)/COCC2=CC=CC=C2)OCC3=CC=CC=C3

-418;12304138;1: Crosemperine;CC1C(C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)C1(C)O)C)C(C)C

-419;14313730;1: Senkirkine N-Oxide;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

-420;21606532;1: (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;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

-421;21627985;1: (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;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

-422;89233061;1: [(6R)-6-methoxy-1-methyl-5-oxo-1,2,5,6,7,8-hexahydroazocin-4-yl]methyl (3S)-4-[(2S)-2-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2,3-trimethylbutanoate;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

-423;91746989;"1: Florosenine
-2: Otonecine-acetyljacobine
-3: Neopetasitenine
-4: Ligularizidine";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

-424;91747000;"1: Floricaline 
-2: Otonecine-diacetyljacoline";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

-425;91747001;"1: Floridanine
-2: Otonecine-acetyljacoline";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

-426;91753267;1: Croaegyptine;CC1C(C(C(=O)OC/C/2=C/CN(CC[C@@H](C2=O)OC1=O)C)(C)O)C

-427;91753269;1: Desethylretusamine;CC1C2C(=O)O[C@H]3CCN(C/C=C(\C3=O)/COC(=O)C1(OC2=O)C)C

-428;91753273;1: O-Crotaverrine;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

-429;91753275;1: (1S,11Z,18R)-4-ethyl-7,14,18-trimethyl-2,6,9-trioxa-14-azatricyclo[9.5.1.1?,?]octadec-11-ene-3,5,8,17-tetrone;CCC12[C@H](C(C(=O)OC/C/3=C/CN(CC[C@@H](C3=O)OC1=O)C)(OC2=O)C)C

-430;100925969;1: Hodgsonine;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

-431;101057317;1: (1S,4E,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;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

-432;101096098;1: 4-Ethenyl-6,7,14-trimethyl-7-acetoxy-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-diene-3,8,17-trione;CC1/C=C(\C(=O)OC2CCN(C/C=C(/C2=O)\COC(=O)C1(C)OC(=O)C)C)/C=C

-433;101297578;1: Crotafoline;C/C=C/1\CC(C(C(=O)OC/C/2=C\CN(CC[C@H](C2=O)OC1=O)C)O)C

-434;101360988;1: 12-Acetoxysenkirkine;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

-435;101543954;1: (1R,4R,5S,6R)-4-Isopropyl-5,5-(epoxymethano)-6-hydroxy-6,13-dimethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadeca-10-ene-3,7,16-trione;CC(C)[C@H]1C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]([C@@]13CO3)(C)O)C

-436;102059844;1: Onetine;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

-437;102496937;1: Crotavitelin;C[C@@H]1CC(=O)[C@@]2([C@]1(C(=O)OC/C/3=C/CN(CCC(C3=O)OC2=O)C)C)C

-438;102502161;1: (2R,3R)-2-[(2R,3R)-4-[[(6R)-5-Oxo-6-hydroxy-1-methyl-1-azacyclooctane-3-ene-4-yl]methoxy]-2,3-dimethyl-3-hydroxy-4-oxobutyl]-3-methyloxirane-2-carboxylic acid methyl ester;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

-439;104764;1: Dehydromonocrotaline;C[C@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@]1(C)O)(C)O)C=C3

-440;5281742;1: Platyphylline;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

-441;5281746;1: Sarracine;C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO

-442;5281748;1: Senaetnine;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

-443;6440870;1: Dehydroretrorsine;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(CO)O)C

-444;6441180;1: Dehydroanacrotine;C/C=C/1\C[C@H]([C@@](C(=O)OCC2=C3[C@@H]([C@@H](CN3C=C2)O)OC1=O)(C)O)C

-445;168571;1: Monocrotaline, alpha-epoxide;CC1C(=O)OC2CCN3C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4

-446;355833;1: 7-(-)-Trachelanthylplatynecine;C[C@@H]([C@](C(C)C)(C(=O)OC1CCN2C1C(CC2)CO)O)O

-447;5799962;1: Sarracine N-oxide;C/C=C(\C)/C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)/C(=C/C)/CO)[O-]

-448;38350;1: Platynecine-7,9-senecioate;CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)C

-449;148320;1: [(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;C1CN2CC[C@@H]([C@@H]2[C@@H]1COC(=O)C3=CC4=C(C=C3)OCO4)OC(=O)C5=CC6=C(C=C5)OCO6

-450;148321;1: [(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;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

-451;148322;1: Platynecine 7,9-isovalerate diester;CC(C)CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C

-452;151347;1: Platynecine 7,9-phenylacetate diester;C1CN2CC[C@H]([C@H]2[C@H]1COC(=O)CC3=CC=CC=C3)OC(=O)CC4=CC=CC=C4

-453;151555;"
-1: Platynecine 7,9-acetate diester";CC(=O)OC[C@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)C

-454;156034;1: 2H-(1,6)Dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione,decahydro-4-hydroxy-3,4,5-trimethyl-, (8aR,13aR,13bR)-;CC1C(=O)OCC2CCN3C2C(CC3)OC(=O)C(C1(C)O)C

-455;162396;1: Platynecine-7:9-(p-nitrobenzoate);C1CN2CCC(C2C1COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

-456;178760;1: Thymidine, 2-O-(2,3-dihydro-7-(hydroxymethyl)-1H-pyrrolizin-1-yl)-, (R)-;CC1=CN(C(=NC1=O)OC2CCN3C2=C(C=C3)CO)[C@H]4C[C@@H]([C@H](O4)CO)O

-457;188434;1: Bulgarsenine;C[C@@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)O)C

-458;194088;1: Disenecioyldehydroretronecine;CC(=CC(=O)OCC1=C2[C@@H](CCN2C=C1)OC(=O)C=C(C)C)C

-459;232738;1: {7-[(2-methylbut-2-enoyl)oxy]-4-oxidohexahydro-1H-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate;CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]

-460;382065;1: [(1S,7R)-7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate;CC=C(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=CC)CO

-461;419279;1: 5,6-dihydroxy-5,6,7-trimethyl-4,8-dioxo-13-(trifluoroacetyl)-3,9,16-trioxa-13-azatetracyclo[8.6.1.0¹,¹?.0¹³,¹?]heptadecan-13-ium;CC1C(=O)OC2CC[N+]3(C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4)C(=O)C(F)(F)F

-462;442746;"1: Nemorensine
-2: Mulgediifoline";CC1C[C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3[C@H](CC4)COC(=O)[C@@]1(O2)C)C

-463;442749;1: Parsonsine;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

-464;496831;1: Methyl 7-benzoyloxy-2-hydroxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate;COC(=O)C1C2C(CCN2C(=O)C1O)OC(=O)C3=CC=CC=C3

-465;526539;1: 8-hydroxy-5,7,8-trimethyl-2,10-dioxa-15-azatricyclo[10.5.1.0¹?,¹?]octadec-4-ene-3,9-dione;CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C

-466;4484072;1: 4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadeca-11(17),12-dien-7-yl acetate;CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C

-467;4484073;1: [5-acetyloxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(3-methylbut-2-enoyloxymethyl)but-2-enoate;CC=C(C)C(=O)OC1CC(N2C1=C(C=C2)COC(=O)C(=CC)COC(=O)C=C(C)C)OC(=O)C

-468;5232043;1: 7-hydroxy-4-methoxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadecane-3,8-dione;CC1CC(C(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)OC

-469;5281722;1: Angularine;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

-470;5281745;1: Rosmarinine;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

-471;5281749;"1: Senampeline A
-2: Senampeline F";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

-472;5320938;1: (1R,4R,5S,6R,10S,16R)-6-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadecane-3,7-dione;C[C@@H]1[C@@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C

-473;5321137;1: [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;C/C=C(\C)/C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO

-474;5352420;"1: Neosarracine
-2: Neosarrine";C/C=C(/C)\C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO

-475;5916866;1: 2,12-dihydroxy-1,2-dihydrosenecionan-11,16-dione;C/C=C/1\CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C

-476;6124067;1: (4Z)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadeca-11(17),12-dien-7-yl acetate;C/C=C\1/CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C

-477;6428018;1: 7,9-Ditigloylplatynecine;C/C=C(\C)/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C

-478;6428020;1: 7-Tigloylplatynecine;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO

-479;6428026;1: 7-Angeloylplatynecine;C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO

-480;6428030;1: Sarranicine;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C(=C\C)/CO

-481;6429060;1: 7-angeloyl-9-(2,3-dihydroxy propanoyl) retronecine;C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(CO)O

-482;6429061;1: 7-Angeloyl-9-(hydroxypropenoyl) retronecine;C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O

-483;6429062;1: 7-Tigloyl-9-(2,3-dihydroxy propanoyl) retronecine;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(CO)O

-484;6429063;1: 7-Tigoyl-9-(hydroxypropenoyl) retronecine;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O

-485;6440039;1: Platynecine 7,9-cinnamate diester;C1CN2CC[C@H]([C@H]2[C@H]1COC(=O)/C=C/C3=CC=CC=C3)OC(=O)/C=C/C4=CC=CC=C4

-486;6441496;1: Dehydrosenecionine;C/C=C/1\C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O)C

-487;6442293;1: 12-O-Acetylrosmarinine;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

-488;6442685;"1: Senampelin D
-2: Senampeline D";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

-489;6442687;1: [(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;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

-490;6445133;1: Dehydrolasiocarpine;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

-491;6912281;"1: Neoplatyphylline
-2: Ligularinine";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

-492;10086314;1: Methyl (1S,7R,7aS)-7-(benzoyloxy)-3-oxo-hexahydro-1H-pyrrolizine-1-carboxylate;COC(=O)[C@H]1CC(=O)N2[C@@H]1[C@@H](CC2)OC(=O)C3=CC=CC=C3

-493;10344513;1: Methyl (1S,2R,7S,7aR)-7-(benzoyloxy)-2-{[(2S)-2-methoxy-2-phenylacetyl]oxy}-3-oxo-hexahydro-1H-pyrrolizine-1-carboxylate;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

-494;10433214;1:  [(1S,7R,7aR)-7-{[(2Z)-2-methylbut-2-enoyl]oxy}-hexahydro-1H-pyrrolizin-1-yl]methyl (2Z)-2-{[(3-hydroxy-3-methylbutanoyl)oxy]methyl}but-2-enoate;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

-495;10497165;1: (1R,4Z,7S,8S,12S,18R)-8-hydroxy-5,7,8-trimethyl-2,10-dioxa-15-azatricyclo[10.5.1.0¹?,¹?]octadec-4-ene-3,9-dione;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

-496;10502318;1: (1R,5R,7R,8S,12S,15R,18R)-15-(chloromethyl)-5,7,8-trimethyl-3,9-dioxo-2,10,19-trioxa-15-azatetracyclo[10.5.1.1?,?.0¹?,¹?]nonadecan-15-ium;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

-497;10572291;1: (1R,5S,6R,16R)-6-(benzyloxy)-5,6-dimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadecane-3,7-dione;C[C@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(CC3)COC(=O)[C@]1(C)OCC4=CC=CC=C4

-498;10717096;1: (1R,4Z,7R,8R,12S,18R)-15-(chloromethyl)-8-hydroxy-5,7,8-trimethyl-3,9-dioxo-2,10-dioxa-15-azatricyclo[10.5.1.0¹?,¹?]octadec-4-en-15-ium;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

-499;10738499;1: (1R,4Z,7R,8R,12S,18R)-5,7,8-trimethyl-3,9-dioxo-2,10-dioxa-15-azatricyclo[10.5.1.0¹?,¹?]octadec-4-en-8-yl acetate;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

-500;10739462;1: (1R,4Z,7R,8R,12S,18R)-8-(acetyloxy)-5,7,8-trimethyl-3,9-dioxo-2,10-dioxa-15-azatricyclo[10.5.1.0¹?,¹?]octadec-4-en-15-ium-15-olate;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

-501;10787656;1: Callosine;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

-502;11233017;1: (1R,7S,7aR)-1-(benzyloxy)-7-[(benzyloxy)methyl]-hexahydro-1H-pyrrolizine;C1CN2CC[C@H]([C@H]2[C@H]1COCC3=CC=CC=C3)OCC4=CC=CC=C4

-503;11303112;1: (1R,2R,7S,7aR)-2-hydroxy-7-(oxan-2-yloxy)-hexahydro-1H-pyrrolizine-1-carboxylic acid;C1CCOC(C1)O[C@H]2CCN3[C@@H]2[C@H]([C@H](C3)O)C(=O)O

-504;11369281;1: (1R)-2beta-Hydroxy-7alpha-tert-butoxy-2,3,5,6,7,7aalpha-hexahydro-1H-pyrrolizine-1beta-carboxylic acid ethyl ester;CCOC(=O)[C@H]1[C@H](CN2[C@H]1[C@H](CC2)OC(C)(C)C)O

-505;14287858;1: Dehydroriddelliine;C/C=C/1\CC(=C)[C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(CO)O

-506;14589311;1: (3R,4S,5R,6R)-1-Aza-3-phenyl-4-[[(tert-butyldimethylsilyl)oxy]methyl]-6-hydroxybicyclo[3.3.0]octane-4-carboxylic acid gamma-lactone;CC(C)(C)[Si](C)(C)OC[C@]12[C@H](CN3[C@H]1[C@@H](CC3)OC2=O)C4=CC=CC=C4

-507;14589313;1: (3R,4S,5R,6R)-1-Aza-3-phenyl-4-(benzoyloxymethyl)-6-hydroxybicyclo[3.3.0]octane-4-carboxylic acid gamma-lactone;C1CN2C[C@@H]([C@]3([C@@H]2[C@@H]1OC3=O)COC(=O)C4=CC=CC=C4)C5=CC=CC=C5

-508;14659818;1: (1S,7aalpha)-1beta-[[(E)-2-(Hydroxymethyl)-2-butenoyl]oxymethyl]-7beta-[[(Z)-2-methyl-2-butenoyl]oxy]hexahydro-1H-pyrrolizine 4-oxide;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-]

-509;16082455;1: (1S,7abeta)-Hexahydro-6alpha,7beta-di(methoxymethoxy)-1H-pyrrolizine-1beta,2alpha,3beta-tricarboxylic acid 3-ethyl 1,2-dimethyl ester;CCOC(=O)[C@@H]1[C@H]([C@@H]([C@@H]2N1C[C@@H]([C@H]2OCOC)OCOC)C(=O)OC)C(=O)OC

-510;21144858;1: [2-({[7-(methoxycarbonyl)-7-(phenylselanyl)-hexahydro-1H-pyrrolizin-1-yl]oxy}methyl)phenyl]azinic acid;COC(=O)C1(CCN2C1C(CC2)OCC3=CC=CC=C3[NH+](O)[O-])[Se]C4=CC=CC=C4

-511;21581303;1: (1R,4Z,7S,8S,12S,18R)-8-hydroxy-5,7,8-trimethyl-3,9-dioxo-2,10-dioxa-15-azatricyclo[10.5.1.0¹?,¹?]octadec-4-en-15-ium;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

-512;21626760;1: (1S,7S,7aS)-1-{[2-(trimethylsilyl)ethoxy]methoxy}-7-({[2-(trimethylsilyl)ethoxy]methoxy}methyl)-hexahydro-1H-pyrrolizine;C[Si](C)(C)CCOCOC[C@H]1CCN2[C@@H]1[C@H](CC2)OCOCC[Si](C)(C)C

-513;21670206;1: (1S,2R,6R,7R,7aR)-6,7-Di-tert-butoxy-2-hydroxy-3-oxohexahydro-1H-pyrrolizine-1-carboxylic acid methyl ester;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

-514;22524559;1: Neoangularine;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

-515;23305279;1: (1R,4E,6R,7R,11S,12S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadecan-12-yl acetate;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

-516;44148183;"1: Senampeline E
-2: Senampeline G";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

-517;46861355;1: (15Z)-12-hydroxy-8-methyl-1,2-dihydrosenecionan-11,16-dione;C/C=C\1/CC(C(C(=O)OCC2CCN3C2(C(CC3)OC1=O)C)(C)O)C

-518;51413602;1: (1R,4E,6S,7S,11S,17R)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadecan-14-ium;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

-519;52340564;1: (1R,6R,7S,11R,17S)-4-ethylidene-7-hydroxy-6,7,17-trimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadecan-14-ium;CC=C1C[C@H]([C@](C(=O)OC[C@@H]2CC[NH+]3[C@@]2([C@@H](CC3)OC1=O)C)(C)O)C

-520;52340565;1: (1R,6R,7S,11R,17S)-4-ethylidene-7-hydroxy-6,7,17-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadecane-3,8-dione;CC=C1C[C@H]([C@](C(=O)OC[C@@H]2CCN3[C@@]2([C@@H](CC3)OC1=O)C)(C)O)C

-521;68380175;1: (5Z)-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-5-ene-3,7-dione;C1CN2CCC3C2C1COC(=O)/C=C\CC(=O)O3

-522;74934296;1: 3-{[3-(acetyloxy)-1-[(2-methylbut-2-enoyl)oxy]-2,3-dihydro-1H-pyrrolizin-7-yl]methoxy}-2-ethylidene-3-oxopropyl 2-methylbut-2-enoate;CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C

-523;91746536;1: [(1S,7R)-7-{[(2E)-2-methylbut-2-enoyl]oxy}-hexahydro-1H-pyrrolizin-1-yl]methyl (2E)-4-hydroxy-3-methylbut-2-enoate;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C=C(\C)/CO

-524;91746606;1: (1S,6S,7S,11S,12R,17S)-7-hydroxy-12-methoxy-5,6,7-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadecane-3,8-dione;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

-525;91747012;1: (1S,4R,8R,9S,14R)-4-hydroxy-8-methyl-4,9-bis(propan-2-yl)-2,7,12-trioxa-17-azatricyclo[12.5.1.0¹?,²?]icosane-3,6,11-trione;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

-526;91747610;1: 7-Angelylechinatine;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

-527;91747612;1: 7-Tiglylechinatine;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

-528;91747938;1: 7-Senecioylplatynecine;CC(=CC(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)CO)C

-529;91747943;1: 9-O-Senecioylplatynecine;CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C)C

-530;91749424;1: Ipanguline D6;C1CN2CC[C@@H](C2[C@@H]1CO)OC(=O)CC3=CC=CC=C3

-531;91749426;1: Ipanguline A1;C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)O)O

-532;91749427;1: Ipanguline A2;C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)O)OC(=O)C

-533;91749428;1: Ipanguline A3;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

-534;91749429;1: Ipanguline A4;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

-535;91749431;1: Ipanguline B2;C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)O)OC(=O)C

-536;91749432;1: Ipanguline B3;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

-537;91749433;1: Ipanguline C1;CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)O)O

-538;91749434;1: Ipanguline C2;CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C)O

-539;91749435;1: Ipanguline C3;CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C)OC(=O)C

-540;91749436;1: Ipanguline C4;CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C(C)CC)O

-541;91749439;1: Ipanguline D12;C[C@@H]([C@@](C)(C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO)O)O

-542;91749440;1: Ipanguline D13;C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO)O

-543;91749448;1: Isoipanguline A3;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

-544;91749449;1: Isoipanguline B1;C[C@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)O)O

-545;91749454;1: 7-(2-Methylbutylryl)platynecine;CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO

-546;91749889;1: Ipanguline C5;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

-547;91749890;1: Ipanguline C6;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C)(C(C)O)O

-548;91753677;1: Procerine;CC(C(=O)C)C(=O)O[C@@H]1CCN2[C@@H]1[C@H](C(C2)O)CO

-549;91991897;1: {1-[(ethylcarbamoyl)oxy]-2,3-dihydro-1H-pyrrolizin-7-yl}methyl N-ethylcarbamate;CCNC(=O)OCC1=C2C(CCN2C=C1)OC(=O)NCC

-550;92019195;1: ethyl 2,7-bis(acetyloxy)-hexahydro-1H-pyrrolizine-1-carboxylate;CCOC(=O)C1C(CN2C1C(CC2)OC(=O)C)OC(=O)C

-551;92233018;1: (1R,7R,7aR)-1-({[(2Z)-2-(hydroxymethyl)but-2-enoyl]oxy}methyl)-7-{[(2E)-2-methylbut-2-enoyl]oxy}-octahydropyrrolizin-4-ium-4-olate;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-]

-552;92246526;1: (1R,5S,6S,7S,10R,15R,17S)-5,6-dihydroxy-5,6,7-trimethyl-4,8-dioxo-13-(trifluoroacetyl)-3,9,16-trioxa-13-azatetracyclo[8.6.1.0¹,¹?.0¹³,¹?]heptadecan-13-ium;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

-553;92263445;1: (1R,7R,7aR)-1-({[(2E)-2-(hydroxymethyl)but-2-enoyl]oxy}methyl)-7-{[(2Z)-2-methylbut-2-enoyl]oxy}-octahydropyrrolizin-4-ium-4-olate;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-]

-554;92263446;1: (1R,4E,6S,7R,11R,12S,17S)-4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadecane-3,8-dione;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

-555;93504569;1: (1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine;CCOCC1=C2[C@@H](CCN2C=C1)OCC

-556;98567771;1: (1R,7R,7aR)-1-({[(2Z)-2-(hydroxymethyl)but-2-enoyl]oxy}methyl)-7-{[(2Z)-2-methylbut-2-enoyl]oxy}-octahydropyrrolizin-4-ium-4-olate;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-]

-557;100916220;1: 11-O-Acetylbulgarsenine;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

-558;100976533;1: Iodanthine;C[C@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)C

-559;101297661;1: Croalbidine;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

-560;101324857;1: Pterophorine;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

-561;101360989;1: Platyphylline N-oxide;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

-562;101526912;1: 7-epi-Deacetylsenaetnin;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CC(=O)N3C=C2)OC1=O)(C)O)C

-563;101689715;1: Dehydroseneciphylline;C/C=C/1\CC(=C)[C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O

-564;101793685;1: Lankongensisine;C[C@H]1CC2([C@@H]([C@]1(C(=O)OCC3CCN4[C@H]3C(CC4)OC2=O)C)C)O

-565;101992452;1: Dehydrotrichodesmine;CC(C)[C@@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@@]1(C)O)(C)O)C=C3

-566;102207684;1: [(1S,7R,7aR)-7-[(2-methylbutanoyl)oxy]-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-dihydroxy-2-methylbutanoate;CCC(C)C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@](C)([C@@H](C)O)O

-567;102207687;1: 4-{[(1R,7S,7aR)-7-(hydroxymethyl)-hexahydro-1H-pyrrolizin-1-yl]oxy}-3-hydroxy-3-methyl-4-oxobutan-2-yl (2E)-2-methylbut-2-enoate;C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)CO)O

-568;102372765;1: (1S,7aalpha)-2beta-Hydroxy-3-oxo-7alpha-(tetrahydro-2H-pyran-2-yloxy)hexahydro-1H-pyrrolizine-1alpha-carboxylic acid ethyl ester;CCOC(=O)[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]1O)OC3CCCCO3

-569;102372767;1: (1S,7aalpha)-2beta-Hydroxy-7alpha-(tetrahydro-2H-pyran-2-yloxy)hexahydro-1H-pyrrolizine-1alpha-carboxylic acid ethyl ester;CCOC(=O)[C@@H]1[C@H](CN2[C@H]1[C@H](CC2)OC3CCCCO3)O

-570;102442056;1: Neocroalbidine;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

-571;102442057;1: Neocroalbidinone;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

-572;102588231;1: Dihydroheliospathuline N-oxide;C[C@@H]([C@@](C(C)C)(C(=O)O[C@@H]1CC[N+]2([C@@H]1C(CC2)CO)[O-])O)O

-573;102596225;1: (1S,7aalpha)-1alpha,2beta,6beta-Triacetoxy-7alpha-(acetoxymethyl)hexahydro-1H-pyrrolizine;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

-574;102596226;1: (1S,7aalpha)-1alpha,2beta-Bis(tert-butyloxy)-6beta-acetoxy-7alpha-(pivaloyloxymethyl)hexahydro-1H-pyrrolizine;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

-575;6440436;1: Petasinine;C/C=C(/C)\C(=O)O[C@H]1CN2CCC[C@H]2[C@H]1CO

-576;656392;1: Cremastrine;CC[C@@H](C)[C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O

-577;10806120;"1: 3'-Acetyltrachelanthamine
";C[C@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)OC(=O)C

-578;10523;1: Trachelanthamine N-oxide;CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])O

-579;26477;1: Trachelanthamine;CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CCN2[C@H]1CCC2)O

-580;155104;1: Curassavine;CCC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O

-581;155153;"1: Heliovicine
-2: Coromandaline
-3: Heliocurassavicine
-4: Lindelofine
-5: Viridiflorine
-6: Cynaustraline";C[C@@H]([C@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O

-582;169554;1: Strigosine;CCC(C)(C(C(=O)OCC1CCN2C1CCC2)O)O

-583;4483893;1: (2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl 2-methylbut-2-enoate;CC=C(C)C(=O)OCC1C2CCCN2CC1O

-584;5315247;;CCC(C(CC(C)C)(C(=O)OCC1CCN2C1CCC2)O)O

-585;10685701;1: Foridinine;C[C@@H]([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)(C)O)O)O

-586;13967757;1: 9-Acetyltrachelanthamidine;CC(=O)OC[C@@H]1CCN2[C@H]1CCC2

-587;46930232;;CCC(C)C(=O)OC[C@@H]1CCN2[C@H]1CCC2

-588;51693704;;CC[C@](C)([C@H](C(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)[O-])O)O

-589;67189194;;CCCC(=O)OCC1CCN2C1CCC2

-590;91747354;1: 9-Angeloyltrachelanthamidine;C/C=C(/C)\C(=O)OC[C@@H]1CCN2[C@H]1CCC2

-591;91747604;1: .beta.-angelyl-trachelanthamine;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

-592;91747607;;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

-593;91749893;1: Minalobine A;CC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O

-594;91749894;1: Minalobine B;C/C=C(\C)/C(=O)OC[C@@H]1CCN2[C@H]1CCC2

-595;91749895;1: Minalobine C;C[C@@](C=C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O

-596;91749896;1: Minalobine D;CCC(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O

-597;91749897;1: Minalobine I;CCC(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O

-598;91749898;1: Minalobine K;CCC(C)C(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O

-599;91749899;1: Minalobine M;C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O

-600;101324794;1: Cornucervine;CC(C)C[C@@](CC(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(=O)OC)O

-601;101360427;1: (7aalpha)-1beta-(Acetoxymethyl)hexahydro-1H-pyrrolizine-3-one;CC(=O)OC[C@H]1CC(=O)N2[C@H]1CCC2

-602;118701599;1: [(1S,2R,8R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate;C/C=C(/C)\C(=O)OC[C@H]1[C@H](CN2C1CCC2)O

diff --git a/data/PA_complete_SMILES_fixed.csv b/data/PA_complete_SMILES_fixed.csv
deleted file mode 100644
index 47c58a8..0000000
--- a/data/PA_complete_SMILES_fixed.csv
+++ /dev/null
@@ -1,602 +0,0 @@
-1,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O
-2,C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-5: Echinatine",O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O
-4,CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C
-5,O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O)[O-]
-6,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-2: Inegerrimine",C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-2: Retrorsine N-oxide",C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-]
-9,C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-10,C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-11,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-]
-12,C=C/C/1=C/[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C
-2: 7-Angelyleuropine",COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C)O)C
-14,C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-15,CO[C@@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)[O-])(C(C)C)O)C
-16,COC(C(C(=O)OCC1=CCN2C1C(O)CC2)(C(C)C)O)C
-2: Heliotridine",OCC1=CCN2[C@H]1[C@H](O)CC2
-18,O=C1OCC2=CCN3C2C(CC3)OC(=O)C2(CC(C1(C)O)C)OC2C
-19,CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@H]1O)(O)[C@H](O)C)C
-20,CC[C@@]1(O)C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-2: Crispatine",O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@H]([C@]([C@H]1C)(C)O)C
-4: Echiumine",C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C
-4: 7-Tiglyl-9-viridiflorylretronecine",C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)\C
-2: Cynoglossum",C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)\C
-25,C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-]
-2: 19-Hydroxysenecionine",C/C=C/1\CC(CO)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3
-27,OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C
-28,C/C=C\1/CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-29,C/C=C\1/CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-30,CC1OCC23CC1(O)C(=O)O[C@@H]1CCN4[C@@H]1C(=CC4)COC(=O)C3(O2)C
-31,C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@]2([C@H](OC1=O)CC3)O)C
-32,COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(O)CC2)O)C
-33,O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)[O-]
-2: Acetylmonocrotaline",CC(=O)O[C@@]1(C)[C@@H](C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O
-35,CC(=O)O[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@H]([C@]1(C)OC(=O)C)C)CC3
-36,O=C1OC2CCN3C2C(=CC3)COC(=O)C(C2(C(C1=C)C)OC2)(C)O
-37,COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O)C
-38,CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O
-39,O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@H](O)CC2
-40,CC(CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C
-4: Rinderine N-oxide",O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-]
-42,C1OCC2=CCN3C2C(O1)CC3
-43,CCNC(=O)O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccc(cc1)Cl)(CC)O)[O-]
-44,CCC(c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2(C1[C@@H](CC2)OC(=O)Nc1ccccc1)[O-])O
-3: Cynoglossofin",C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)/C
-46,CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C
-2: Seneciphynine",C/C=C/1\CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-48,C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)\C
-49,C/C=C/1\C[C@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-50,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)[C@H](O)[C@H]2C)C
-51,CC[C@](c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O
-52,CCC(c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(c1ccccc1)(CC)O)O
-53,OC1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccccc1)(O)C)[O-]
-54,O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)c1ccccc1)[O-]
-55,O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)C)(O)C)[O-]
-56,C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)C)O)C)\C
-57,CC[C@](c1ccccc1)(C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO)O
-58,CC[C@](c1ccccc1)(C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O
-59,CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)[C@@](c1ccccc1)(CC)O)[O-])O
-60,C/C=C(\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](OC)C)(C(C)C)O)[O-])/C
-61,C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C([C@@H]([C@H]1C)C)(C)C
-62,C/C=C/1\C[C@@H](C)[C@](O)(COC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-2: Aspermine N-oxide",C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)[O-])/C
-64,C/C=C\1/CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-65,CC=C1CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-66,CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3
-67,COC(C(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)(C(C)C)O)C
-68,CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC
-69,CC([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl
-70,CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-]
-71,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@](C(=C)C[C@]21O[C@H]2C)(C)O
-72,COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(=CC)C)[O-])O)C
-73,Clc1ccc(cc1)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc(cc1)Cl
-74,COc1c(OC)cc(cc1OC)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1cc(OC)c(c(c1)OC)OC
-75,O=C(c1ccc2c(c1)OCO2)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc2c(c1)OCO2
-76,O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)Cc1ccccc1
-77,C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O
-4: Acetylrinderine",CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O
-79,O=C1OC(C)C(O)(C(C)C)C(=O)OCC2=CCN3C2C(OC(=O)C(C1)(O)C(C)C)CC3
-80,CC1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(C1C)C)O
-81,O=C1OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)C(O)C
-82,CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O
-83,CCC(C1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(OC(=O)C1O)C)(O)C(C)C)(O)C
-84,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]2(CC31O[C@H]3C)OC2)(C)O
-85,O=C(c1ccc(cc1)[N+](=O)[O-])OCC1=CCN2C1C(CC2)OC(=O)c1ccc(cc1)[N+](=O)[O-]
-2: Sceleratine",OCC1(O)C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C([C@@H](C1C)C)(C)O
-87,CCC12C(=O)OC3CC[N+]4(C3(O)C(=CC4)COC(=O)C(C2C)(OC1=O)C)C
-88,CC(CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C)C
-89,CC([C@H]1C(=O)O[C@@H]2CC[N@+]3([C@]2(O)C(=CC3)COC(=O)[C@]([C@H]1C)(C)O)C)C
-90,CCC1CC(=C)C(C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)O)C
-91,CCC(C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C1=C(C)OC(=O)C1C)[O-])C
-2: Incanine",CC(C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1O)(C)O)C
-93,O=C(CC(O)(C)C)OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O
-94,O=C1OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(CC21OC2C)C)(C)O)C
-95,CC[C@H]1C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-96,CC[C@@]1(O)C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-97,OC1CCN2C1C(=CC2)COC(=O)C1(C)C(C)OC(=O)C1C
-98,CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC
-99,COCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC
-100,CCNC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2
-101,CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C(O)C)(O)C)(O)C)O
-102,CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(OC(=O)C)C
-103,CC(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(OC(=O)C)C)(C(C)C)OC(=O)C
-104,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]2(O[C@](C1)(C)C[C@H]2C)C
-1: Othonnine",CCC1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C([C@H]1O)C(C)C)CC3
-106,O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)C)[O-]
-107,CC(=O)OC1(C)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)OC(=O)C)C)CC3
-108,CCC[N+]12CCC(C2C(=CC1)CO)O
-109,O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)C
-110,C=CC[N+]12CCC3C2C(=CC1)COC(=O)C(C(C(C(=O)O3)C)(C)O)(C)O
-111,OCC1=CC[N+]2(C1C(O)CC2)CC
-112,OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)C
-2: Tesselatine",OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)[C@]([C@H](O)C)(C(C)C)O
-114,CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(=CC)C)O)C
-115,CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)C
-116,CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO)C
-117,CC(C(C(O[Si](C)(C)C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C)C
-118,O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(C)C)(O)C
-119,CC(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@]1(O)[C@H](C)OC(=O)[C@H]1C
-120,C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/C
-121,O=C(C(C)(C)C)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(C)(C)C
-122,OCC1=CC[N@+]2([C@H]1[C@H](O)CC2)[O-]
-123,CC[C@@](c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])O
-2: Crotalarine",CCC1(C)C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)C(C1(C)O)(C)O
-125,O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@]([C@H]1O)(O)C(C)C)CC3
-126,COCC1=CCN2C1C(O)CC2
-127,CC=C1C=C(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3
-128,COC(C(C(=O)OCC1=CCN2C1C(O)CC2)C(C)C)C
-129,OCC1(O)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)O)C(C)C)CC3
-3: 7-Angelyretronecine",C/C(=C/C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO
-131,C/C=C(/C(=O)OCC1=CCN2C1[C@H](O)CC2)\C
-132,O=C1OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@]([C@H]1C)(C)O)(C)O
-133,C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)\C
-134,C/C=C/1\CC(C)C(O)C(=O)OCC2=CCN3C2[C@H](OC1=O)CC3
-135,OCC1(O)C(=O)OCC2=CCN3C2[C@H](OC(=O)C([C@@H](C1C)C)(C)O)CC3
-136,OC/C(=C/C(=O)OC1CCN2C1C(=CC2)COC(=O)/C(=C\C)/CO)/C
-137,C/C=C\1/C(=O)OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(C1OC(=O)C)C)(C)OC(=O)C)C
-138,C/C=C\1/CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3
-139,C/C=C/1\CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3
-140,C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2C(OC1=O)CC3)[O-]
-141,C/C=C/1\C=C(\C)/C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3
-142,CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)O)C
-143,COCC1=CCN2C1[C@H](OC)CC2
-144,CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)O
-145,CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)C)O
-146,CCC(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)C
-147,OCC1=CCN2C1[C@@H](CC2)OC(=O)C
-148,C/C=C(\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)(C(OC(=O)C)C)O)/C
-149,CCC(C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)O)C
-150,C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C2[C@H](OC1=O)CC3)[O-]
-151,C/C=C/1\CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C
-152,C=C/C/1=C\C(C)C(C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C
-153,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C
-154,C/C=C(/C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)[O-])\C
-155,O=C1/C=C(\C)/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3
-3: Neotriangularicine",C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO)\C
-157,C/C=C\1/CC2(OC2)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3
-158,O=C(OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1
-159,O=C(OC([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)O)C)/C=C/c1ccc(cc1)O
-160,C/C=C(\C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])/C
-161,C/C=C/1\C(=O)OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(C1OC(=O)C)C)(C)OC(=O)C)C
-162,C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-]
-163,CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/C
-164,CC([C@@H]1C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C
-165,OCC[C@]1(O)C(=O)OCC2=CCN3C2[C@H](OC(=O)C(=CC)C[C@H]1C)CC3
-166,CC=C1CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3
-167,C/C=C/1\C=C(\C)/[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-168,OCC1=CC[N+]2([C@H]1[C@H](O)CC2)Cc1ccccc1
-169,C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H](C1)C)C
-170,OC[C@@]1(O)CC(=C)CC(=C)C(=O)O[C@H]2C3C(=CCN3CC2)COC1=O
-171,C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(OC)C)(C(C)C)O)/C
-172,O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(C)(C)C)([C@@H](OC(=O)C)C)O
-173,O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(C)(C)C)([C@@H](O)C)O
-174,C/C=C(\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)(C)C)(C(OC(=O)C)C)O)[O-])/C
-175,COC(C(C(OC(=O)C)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C
-176,CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O[C@@]1(C)CC(=O)O[C@@H]1CCN3[C@@H]1C(=CC3)COC2=O)C
-177,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)C[C@]2(C)O)C
-178,O=C1O[C@@H]2CCN3[C@H]2C(=CC3)COC(=O)[C@]([C@H](C1)C)(C)OCc1ccccc1
-179,SCCCSC(=O)C[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(OCc1ccc(cc1)OC)C)C
-180,COc1ccc(cc1)CO[C@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C[C@H]1C)CC3
-181,CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)C
-182,COc1ccc(cc1)CO[C@@]([C@@H](C=C1SCCCS1)C)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C
-183,CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C)C
-184,O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](C=C1SCCCS1)C)(OCc1ccccc1)C
-185,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)O)/C
-186,SCCCSC(=O)C[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(OCc1ccccc1)C)C
-187,CSCO[C@]([C@@H](C/C(=C/C)/C(=O)O)C)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C
-188,[O-]S(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1
-189,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C)/C
-190,CC[C@H]1C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-]
-191,O=C(C(=C)[C@@H]([C@H]([C@](C(=O)OCC[Si](C)(C)C)(O[Si](C(C)(C)C)(C)C)C)C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C
-192,COC(=O)C1=CCN2[C@H]1[C@H](O)CC2
-193,O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C
-194,OCC1=CCN2[C@H]1[C@H](O)CC2.CCCC[Sn]CCCC
-195,CSCO[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)/C(=C/C)/C[C@H]1C)CC3
-196,CC[C@H]1C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-197,OCC1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C
-198,CCOC(=O)C1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C
-199,CC(C[C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)([C@@H](O)C)O)C
-200,CC([C@@]1(O)[C@@H](C)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C
-201,COC(=O)C1=CCN2[C@H]1[C@@H](CC2)O[C@H](c1c(cc(cc1C(C)C)C(C)C)C(C)C)C
-202,CSCO[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)/C(=C\C)/C[C@H]1C)CC3
-203,CO/C(=N\S(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1)/[O-]
-204,COC(=O)NS(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1
-205,O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O)[O-]
-206,O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O
-207,CC(=O)O[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C=C(C)C)[O-])O)C
-208,C/C=C\1/C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-209,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O)\C
-210,C/C(=C\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO
-211,C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-]
-212,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]1(O)[C@H](C)OC(=O)[C@@H]1C)/C
-213,C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)\C
-214,OC1CCN2C1C(=CC2)COC(=O)c1ccccc1
-215,CC[C@@]1(O)C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@H](C(=O)O[C@@H]1C)O)(O)C(C)C
-216,OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-217,CCC([C@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](OC(=O)[C@@H]1O)C)(O)CC)C
-218,CCC([C@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](OC(=O)[C@@H]1O)C)(O)C(C)C)C
-219,O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3
-220,CCC([C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)C
-4: 3'-Acetylrinderine",CC(=O)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C
-222,CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)C
-2: 7-Senecioylheliotridine",OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C
-2: 7-Senecioylrinderine",CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)C
-225,O=C1OC2CCN3C2C(=CC3)COC(=O)CC(C1)(C)O
-226,OCC1=CC[N+]2(C1C(O)CC2)[O-]
-227,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](OC(=O)C)C)O)\C
-228,CC(=CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C
-229,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C
-230,CCCC[Sn]1(CCCC)OCC2=CCN3[C@H]2[C@H](O1)CC3
-231,O=C1OC2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O)[O-]
-232,ClC[N@@+]12CC[C@@H]3[C@H]2C(=CC1)COC(=O)[C@]1(O[C@](CC(=O)O3)(C)C[C@H]1C)C
-233,CO[C@@H](C(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)C)(C(C)C)O)C
-234,C/C=C\1/C[C@@H](CO)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-235,CCC1(C)CO[C@@H]2CC[N+]3(C2(O)C(=CC3)COCC(C1=C)(C)O)C
-236,OCC1=CC[N+]2([C@H]1[C@H](O)CC2)C
-237,O=C1/C=C(/C)\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3
-238,C/C=C/1\C(=O)O[C@@H]2CC[N+]3(C2([O-])C(=CC3)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C)C
-239,COCCOCO[C@@H]1CCN2[C@@H]1C(=CC2)COCc1ccccc1
-240,c1ccc(cc1)COCC1=CCN2[C@@H]1[C@@H](OCc1ccccc1)CC2
-241,O=C1CN(CC(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3)C(=O)OC(C)(C)C
-242,O=C1CNCC(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3
-243,OC(=O)CCC(=O)N1CC(=O)O[C@@H]2CC[NH+]3[C@@H]2C(=CC3)COC(=O)C1
-244,O=C1OCC2=CCN3[C@H]2[C@H](OC(=O)CC(C1)CC1(C)SCCCS1)CC3
-245,OC(=O)CO/N=C(\CC1CC(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C1)CC3)/C
-246,C/C=C/1\CC2(OC2)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3
-247,OC/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C
-248,C/C=C\1/CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H](C1)C)C
-249,OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)C)O
-250,O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@H](O)C)(C(C)C)O)C
-251,O=C1OCC2=CC[N+]3([C@H]2[C@H](OC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)CC3)[O-]
-252,O=C(Cc1ccccc1)OCC1=CC[N+]2(C1[C@H](O)CC2)[O-]
-253,CCC(C1(O)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(OC(=O)C1O)C)(O)C(C)C)(O)C
-254,O=C1OCC2=CCN3C2C(OC(=O)C(C(C1C)(C)O)(C)O)CC3
-255,O[C@H]1CCN2[C@@H]1C(=CC2)C(=O)O
-256,CCC(C(=O)OCC1=CCN2C1C(O)CC2)(OC(=O)C)C
-257,O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C(O)C)(O)C)(O)C)[O-]
-258,CC(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-]
-259,CC(C(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C(C(O)C)(C(C)C)O)[O-])(C(O)C)O)C
-260,C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C)\C
-261,CC(=O)OCC1=CCN2C1C(O)CC2
-262,CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C
-263,CCCCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCCCC
-264,O=C(CC1(O)OC(=O)C(C1C)C)OCC1=CCN2C1C(O)CC2
-265,C[C@H]([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)O
-266,C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C)\C
-267,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]2(C[C@]31O[C@H]3C)OC2)(C)O
-268,C/C=C\1/CC2(COC(=O)C)OC2(C)C(=O)OCC2=CCN3[C@@H]2[C@@H](OC1=O)CC3
-269,C/C=C\1/C[C@@H](COC(=O)C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-270,C/C=C/1\CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3
-271,CC[C@@H]([C@@H](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O)C
-272,CC([C@@]1(O)CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl
-273,CC([C@H]1C[C@](O)([C@H](O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)C
-274,OCC1=CCN2C1[C@@H](CC2)OC(=O)[C@@H](C(C)C)O
-275,CCC([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)([C@H](O)C)O)C
-276,CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C=C(C)C
-277,CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](OC(=O)C)C)O
-278,CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C([C@@H](OC(=O)C)C)(C(C)C)O
-279,CCC([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)([C@H](O)C)O)C
-280,C/C=C(/C(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)C(C(O)C)(CO)O)\C
-281,C/C=C(\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)(CO)O)/C
-282,CC(CC(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C)C)C
-283,C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C)C)\C
-284,CC(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C
-285,C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)/C
-286,C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)\C
-287,CC(=CC(=O)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)C
-288,OC/C(=C/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C
-289,C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)O)\C
-290,CCC(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C)C
-291,C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)O)\C
-292,C/C=C(\C(=O)O[C@]1(C)C(=O)OCC2=CCN3C2[C@@H](OC(=O)/C(=C\C)/C[C@@H]1C)CC3)/C
-293,CCCCCCC(=O)OCC1=CCN2C1[C@H](O)CC2
-294,CC(=C)CC(=O)OCC1=CCN2C1[C@H](O)CC2
-295,CC(=O)O[C@]1(C)C(=O)OCC2=CCN3C2[C@@H](OC(=O)C(=C)[C@H]([C@H]1C)C)CC3
-296,O=C1O[C@H]2CCN3C2C(=CC3)COC(=O)[C@@]([C@@](C1(C)C)(C)O)(C)O
-297,CC(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)(C(C)C)O)C
-298,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](OC(=O)C)C)(C(C)C)O)\C
-299,O=C(c1ccccc1)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C
-300,O=C(O[C@@H]([C@](C(=O)OCC1=CCN2[C@@H]1[C@@H](O)CC2)(C(C)C)O)C)/C=C\c1ccccc1
-301,O=C(O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)CCc1ccccc1
-302,CCC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O
-303,CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)C
-304,C/C=C\1/CC2(C)O[C@@]2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-305,OC1CCN2C1C(=CC2)COc1ccc[nH]1
-306,COCC1=CCN2C1C(CC2)OC(=O)c1c[nH]cc1
-307,CCCCCC(=O)OCC1=CCN2C1[C@H](O)CC2
-308,CCC(C(=O)OC1(C)C(C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C
-309,CC([C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@]21CO2)(C)O)C
-2: 8-Episarracine",C/C=C(\C(=O)O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)C=C(C)C)/C
-311,C=CC[N+]12CC[C@H]([C@@H]2C(=CC1)CO)O
-312,CO[C@@H]([C@@](C(=O)OCC1=CC[N+]2([C@@H]1[C@H](O)CC2)[O-])(C(C)C)O)C
-313,O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O
-314,O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@]([C@H](O)C)(C(C)C)O)[O-]
-315,O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-]
-316,O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)[O-]
-317,O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)[O-]
-318,O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)[O-]
-319,O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)[O-]
-320,CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C
-321,O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)C
-322,O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)C
-323,O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)C
-324,O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)C
-325,OCC1=CC[N+]2([C@@H]1[C@H](O)CC2)CC
-326,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@]2([C@@H](C1=C)C)OC2)(C)O
-327,O=C1OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)CC3
-328,CC[C@H]1C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-329,C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H](C1C)C)(C)O[Si](C(C)(C)C)(C)C
-330,C=C(C([C@H]([C@](C(=O)OC([Si](C)(C)C)C)(O[Si](C(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
-331,OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C(=C)C([C@H]([C@](C(=O)OC([Si](C)(C)C)C)(O[Si](C(C)(C)C)(C)C)C)C)C
-332,OC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C(C[C@]1(C)O)C(C)C)CC3
-333,CC[C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)([C@@H](O)C)O
-334,CCC(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)(C(O)C)O
-335,OCC1=CC[N@@+]2([C@@]1(O)[C@H](O)CC2)C
-336,O=C(OCC1=CCN2[C@H]1[C@H](O)CC2)CCCC(=O)OCC(Cl)(Cl)Cl
-337,C/C=C/1\C[C@@H](C)[C@@H](OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-338,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](O)C)O)\C
-339,CC(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-]
-340,CC(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)(C)C)(C(O)C)O)[O-]
-2: Symlandine N-oxide",C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])/C
-342,OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-]
-343,C/C=C/1\C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
-344,OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C(C(CC)C)(C(O)C)O
-345,COC(=O)C[C@@](C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(CC)O)(C(C)C)O
-346,C/C=C(/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])\C
-347,CC(=CC(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])C
-348,CC[C@@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])([C@@H](O)C)O
-349,O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3)[O-]
-350,CC[C@@]1(O)C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)[C@@](CC(=O)O[C@H]1C)(O)C(C)C)[O-]
-351,CC(=O)O[C@]1(C)CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C1
-352,CC([C@@]([C@@H](O[Si](C)(C)C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)C
-353,CCC([C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-])C
-354,O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](O)C)O
-355,O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](OC(=O)C)C)O
-356,OC/C(=C/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)(C(O)C)O)[O-])/C
-357,C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/CO
-358,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/CO)\C
-359,C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H]1C)C
-360,CO[C@H]([C@@](C(OC(=O)C)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C
-361,CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O)C
-362,CO[C@H]([C@@](C(OC(=O)C)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C
-363,ClC[C@@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H]([C@H]1C)C)(C)O
-2: Crotafoline",C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C
-365,CC(=O)O[C@H]([C@@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])(C(C)C)O)C
-366,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](C1)C)(C)O
-367,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]2(O[C@@](C1)(C)C[C@]2(C)O)C
-368,COC(C(C(=O)OCC1=CC[N+]2(C1[C@@H](O)CC2)Cc1ccn2c1[C@@H](O)CC2)(C(C)C)O)C
-369,C/C=C(/C(=O)OCC([C@@H]([C@H](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])C)O)C)\C
-370,CO[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)OC(=O)C)C
-371,C/C=C/1\CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-]
-372,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(OC(=O)C)(C)C)([C@@H](O)C)O)/C
-373,CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(O)C)(C(C)C)O)[O-])(C(O)C)O)C
-374,CC(=O)O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-]
-375,OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C(O)C)(O)C)(O)C)[O-]
-376,OC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@](C[C@H]1C)(O)[C@H](Cl)C)CC3
-377,C/C=C(\C(=O)OCC1=CC[N+]23[C@H]1[C@H](CC2)OC3)/C
-378,CC([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C1(C)OC1C)([C@H](O)C)O)C
-379,O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3C2C(OC(=O)[C@@](C1)(O)C(C)C)CC3
-380,CO[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)O)C
-3: Coromandalinine",CC([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)([C@@H](O)C)O)C
-382,CC(C(C(=O)OCC1=CC[N@+]2(C1CCC2)[O-])([C@@H](O)C)O)C
-383,CCC(C(C(=O)OCC1=CCN2C1CCC2)(C(O)C)O)C
-384,CC(=O)O[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)OC(=O)C)C
-385,C/C=C(/C(=O)OCC1=CCN2C1CC(C2)OC(=O)/C(=C/C)/C)\C
-386,COC(C(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])(C(C)C)O)C
-387,C/C=C/C(=O)OCC1=CCN2[C@H]1CCC2
-388,CC([C@]([C@H](O[Si](C)(C)C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O[Si](C)(C)C)C
-389,CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)C
-390,CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])O)C
-2: Crotalaburnine",C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)[C@H](O)C3
-392,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@@H](OC1=O)[C@@H](O)C23
-4: Syneilesine",C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C
-4: Tomentosine",CN1CC[C@H]2OC(=O)C3(O[C@@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C
-395,OCC1=CCN(C)CC[C@H](C1=O)O
-396,CN1CC[C@H]2OC(=O)/C(=C/COC(=O)C)/C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C
-397,CN1CCC2OC(=O)[C@](O)(C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C
-398,C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C
-399,OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C
-400,CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@@H](C(C(=O)OCC(=CC1)C2=O)(C)C)C
-401,CN1CC[C@H]2OC(=O)[C@]3(O[C@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C
-402,CC=C1CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C
-403,CN1CCC2OC(=O)C(O)(CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C)C(O)C
-404,C=CC1=CC(C)(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C
-405,CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@H](Cl)C
-406,C=C/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C
-407,C=C/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C
-408,C/C=C\1/C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@H](OC1=O)C2=O)C
-409,CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C
-2: O-Acetylcrotavernine",C/C=C/1\C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C
-411,CC/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C
-412,C/C=C\1/C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C
-413,CN1CC[C@H]2OC(=O)C3(O[C@@H]3C)C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C
-414,CN1CC[C@H]2OC(=O)C(O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C
-2: Otonecin-jaconine",CN1CC[C@H]2OC(=O)[C@@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C)C(Cl)C
-416,CN1CC[C@@H](OC(=O)C)C(=O)C(=CC1)COC(=O)C
-417,CN1CCC(OCc2ccccc2)C(=O)C(=CC1)COCc1ccccc1
-418,CN1CC[C@H]2OC(=O)C(C(C)C)C(C(C(=O)OCC(=CC1)C2=O)(C)O)C
-419,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+](CC[C@@H](OC1=O)C2=O)([O-])C
-420,C/C=C/1\C(=O)O[C@@H]2CCN(C)CC=C(C2=O)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C
-421,CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C
-422,CO[C@@H]1CCN(C)CC=C(C1=O)COC(=O)C([C@H](C[C@@]1(CO)OC1C)C)(C)C
-4: Ligularizidine",CN1CC[C@@H]2OC(=O)[C@@]3(O[C@H]3C)C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C
-2: Otonecine-diacetyljacoline",CN1CC[C@@H]2OC(=O)[C@@](O)(C[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(OC(=O)C)C
-2: Otonecine-acetyljacoline",CN1CC[C@@H]2OC(=O)[C@@](O)(C[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@@H](O)C
-426,CN1CC[C@@H]2OC(=O)C(C)C(C(C(=O)OCC(=CC1)C2=O)(C)O)C
-427,CN1CC[C@@H]2OC(=O)C3C(=O)OC(C(=O)OCC(=CC1)C2=O)(C3C)C
-428,C/C=C/1\C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@H](OC1=O)C2=O)C
-429,CCC12C(=O)O[C@H]3CCN(C)CC=C(C3=O)COC(=O)C([C@@H]2C)(OC1=O)C
-430,CN1CC[C@H]2OC(=O)/C(=C/[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)/C(O)C
-431,C/C=C\1/C(=O)O[C@H]2CCN(C)CC=C(C2=O)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C
-432,C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C
-433,C/C=C/1\CC(C)C(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C
-434,C/C=C\1/C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C
-435,CN1CC[C@H]2OC(=O)[C@H](C(C)C)[C@]3([C@@](C(=O)OCC(=CC1)C2=O)(C)O)OC3
-436,CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C)[C@H](O)C
-437,CN1CCC2OC(=O)[C@]3(C)C(=O)C[C@H]([C@@]3(C(=O)OCC(=CC1)C2=O)C)C
-438,COC(=O)[C@]1(C[C@H]([C@](C(=O)OCC2=CCN(C)CC[C@H](C2=O)O)(O)C)C)O[C@@H]1C
-439,O=C1O[C@@H]2CCn3c2c(COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O)cc3
-440,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2
-441,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO)/C
-442,C/C=C\1/C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCc2c3[C@@H](OC1=O)CC(=O)n3cc2
-443,C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2
-444,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)[C@H](O)Cn3cc2
-445,O=C1OC2CCN3C2C2(COC(=O)C(C(C1C)(C)O)(C)O)OC2C3
-446,OCC1CCN2C1C(CC2)OC(=O)[C@]([C@@H](O)C)(C(C)C)O
-447,C/C=C(/C(=O)OC1CC[N+]2(C1C(COC(=O)/C(=C/C)/CO)CC2)[O-])\C
-448,CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)C
-449,O=C(c1ccc2c(c1)OCO2)OC[C@@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)c1ccc2c(c1)OCO2
-450,COc1c(OC)cc(cc1OC)C(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)c1cc(OC)c(c(c1)OC)OC
-451,CC(CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C)C
-452,O=C(Cc1ccccc1)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)Cc1ccccc1
-1: Platynecine 7,9-acetate diester",CC(=O)OC[C@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)C
-454,O=C1OC2CCN3C2C(CC3)COC(=O)C(C(C1C)(C)O)C
-455,O=C(c1ccc(cc1)[N+](=O)[O-])OCC1CCN2C1C(CC2)OC(=O)c1ccc(cc1)[N+](=O)[O-]
-456,OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)nc1OC1CCn2c1c(CO)cc2
-457,O=C1C=C(C)C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2
-458,CC(=CC(=O)OCc1ccn2c1[C@@H](CC2)OC(=O)C=C(C)C)C
-459,CC=C(C(=O)OC1CC[N+]2(C1C(COC(=O)C(=CC)CO)CC2)[O-])C
-460,CC=C(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=CC)CO)C
-461,O=C1OC2CC[N+]3(C2C2(COC(=O)C(C(C1C)(C)O)(C)O)OC2C3)C(=O)C(F)(F)F
-2: Mulgediifoline",O=C1O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]2(O[C@](C1)(C)CC2C)C
-463,O=C1OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@](CC(=O)O[C@@H]([C@H](C1)C(C)C)C)(O)C(C)C
-464,COC(=O)C1C(O)C(=O)N2C1C(CC2)OC(=O)c1ccccc1
-465,O=C1C=C(C)CC(C)C(C)(O)C(=O)OCC2C3C(O1)CCN3CC2
-466,CC=C1CC(C)C(C)(OC(=O)C)C(=O)OCc2c3C(OC1=O)CC(=O)n3cc2
-467,CC=C(C(=O)OCc1ccn2c1C(OC(=O)C(=CC)C)CC2OC(=O)C)COC(=O)C=C(C)C
-468,COC1CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2
-469,C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O
-470,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O
-2: Senampeline F",C/C=C(/C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)\COC(=O)C=C(C)C
-472,O=C1O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]([C@H]([C@H]1C)C)(C)O
-473,C/C=C(/C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO)\C
-2: Neosarrine",C/C=C(\C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO)/C
-475,C/C=C/1\CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2O
-476,C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCc2c3C(OC1=O)CC(=O)n3cc2
-477,C/C=C(/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)\C
-478,OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C
-479,OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C\C)/C
-480,C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C(=C\C)/CO)\C
-481,OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C\C)/C)O
-482,C/C=C(\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)/C
-483,OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)O
-484,C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)\C
-485,O=C(OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1
-486,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2
-487,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2OC(=O)C
-2: Senampeline D",C/C=C(\C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)/COC(=O)/C(=C/C)/C
-489,C/C=C(/C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)\COC(=O)/C(=C/C)/C
-490,CO[C@H]([C@@](C(O)(C)C)(C(=O)OCc1ccn2c1[C@H](CC2)OC(=O)/C(=C/C)/C)O)C
-2: Ligularinine",C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2
-492,COC(=O)[C@H]1CC(=O)N2[C@@H]1[C@@H](CC2)OC(=O)c1ccccc1
-493,COC(=O)[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]1OC(=O)[C@H](c1ccccc1)OC)OC(=O)c1ccccc1
-494,C/C=C(\C(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)/COC(=O)CC(O)(C)C
-495,O=C1/C=C(/C)\C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2
-496,ClC[N@+]12CC[C@H]3[C@@H]2[C@@H](CC1)OC(=O)C[C@@]1(O[C@@](C(=O)OC3)(C)[C@@H](C1)C)C
-497,O=C1O[C@@H]2CCN3[C@@H]2C(CC3)COC(=O)[C@]([C@H](C1)C)(C)OCc1ccccc1
-498,ClC[N+]12CC[C@H]3[C@@H]2[C@@H](CC1)OC(=O)/C=C(/C)\C[C@H]([C@@](C(=O)OC3)(C)O)C
-499,CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CCN3[C@H]2[C@H](OC(=O)/C=C(\C[C@H]1C)/C)CC3
-500,CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CC[N+]3([C@H]2[C@H](OC(=O)/C=C(\C[C@H]1C)/C)CC3)[O-]
-501,COC(=O)C[C@H]1C[C@H]2[C@H]3N1CC[C@H]3OC(=O)/C=C(\C[C@H]([C@@](C(=O)OC2)(C)O)C)/C
-502,c1ccc(cc1)COC[C@H]1CCN2[C@H]1[C@H](OCc1ccccc1)CC2
-503,O[C@H]1CN2[C@H]([C@H]1C(=O)O)[C@H](CC2)OC1CCCCO1
-504,CCOC(=O)[C@H]1[C@@H](O)CN2[C@H]1[C@H](CC2)OC(C)(C)C
-505,C/C=C/1\CC(=C)[C@](O)(CO)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2
-506,O=C1O[C@H]2[C@H]3[C@]1(CO[Si](C(C)(C)C)(C)C)[C@H](CN3CC2)c1ccccc1
-507,O=C(c1ccccc1)OC[C@@]12C(=O)O[C@H]3[C@@H]1N(C[C@@H]2c1ccccc1)CC3
-508,C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](COC(=O)/C(=C/C)/CO)CC2)[O-])/C
-509,COCO[C@H]1CN2[C@H]([C@@H]1OCOC)[C@H]([C@@H]([C@H]2C(=O)OCC)C(=O)OC)C(=O)OC
-510,COC(=O)C1(CCN2C1C(CC2)OCc1ccccc1[NH+](O)[O-])[Se]c1ccccc1
-511,O=C1/C=C(/C)\C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CC[NH+]3CC2
-512,C[Si](CCOCOC[C@H]1CCN2[C@@H]1[C@@H](OCOCC[Si](C)(C)C)CC2)(C)C
-513,COC(=O)[C@@H]1[C@@H](O)C(=O)N2[C@H]1[C@@H](OC(C)(C)C)[C@@H](C2)OC(C)(C)C
-514,C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O
-515,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2OC(=O)C
-2: Senampeline G",C/C=C(/C(=O)OCc1ccn2c1C(OC(=O)/C(=C/C)/C)CC2OC(=O)C)\COC(=O)/C(=C/C)/C
-517,C/C=C\1/CC(C)C(C)(O)C(=O)OCC2C3(C(OC1=O)CCN3CC2)C
-518,C/C=C/1\C[C@H](C)[C@H](C)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CC[NH+]3CC2
-519,CC=C1C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@]3([C@H](OC1=O)CC[NH+]3CC2)C
-520,CC=C1C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@]3([C@H](OC1=O)CCN3CC2)C
-521,O=C1C/C=C\C(=O)OCC2C3C(O1)CCN3CC2
-522,CC=C(C(=O)OCc1ccn2c1C(OC(=O)C(=CC)C)CC2OC(=O)C)COC(=O)C(=CC)C
-523,OC/C(=C/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)/C
-524,CO[C@H]1CN2[C@H]3[C@H]1COC(=O)[C@@](C)(O)[C@@H](C)C(CC(=O)O[C@H]3CC2)C
-525,O=C1OC[C@@H]2CCN3C2[C@H](CC3)OC(=O)[C@](CC(=O)O[C@@H]([C@@H](C1)C(C)C)C)(O)C(C)C
-526,C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)/C
-527,C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)\C
-528,OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C
-529,CC(=O)O[C@@H]1CCN2[C@@H]1[C@@H](COC(=O)C=C(C)C)CC2
-530,OC[C@@H]1CCN2C1[C@H](CC2)OC(=O)Cc1ccccc1
-531,O=C(Cc1ccccc1)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](O)C)(O)C
-532,CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(O)C)C
-533,CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(OC(=O)C)C)C
-534,CCC(C(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(O)C)C)C
-535,CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)c1ccccc1O)(O)C)C
-536,CC(=O)O[C@@]([C@@H](OC(=O)C)C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)c1ccccc1O)C
-537,CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](O)C)(O)C)C
-538,CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C)C)(O)C)C
-539,CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C)C)(OC(=O)C)C)C
-540,CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C(CC)C)C)(O)C)C
-541,OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)[C@]([C@@H](O)C)(O)C
-542,OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C
-543,CC(=O)O[C@@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(OC(=O)C)C)C
-544,O=C(c1ccccc1O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@H](O)C)(O)C
-545,CCC(C(=O)O[C@@H]1CCN2C1[C@@H](CO)CC2)C
-546,C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C)\C
-547,C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C(O)C)(O)C)\C
-548,OC[C@H]1C(O)CN2[C@H]1[C@@H](CC2)OC(=O)C(C(=O)C)C
-549,CCNC(=O)OCc1ccn2c1C(CC2)OC(=O)NCC
-550,CCOC(=O)C1C(OC(=O)C)CN2C1C(CC2)OC(=O)C
-551,C/C=C(/C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C\C)/CO)CC2)[O-])\C
-552,O=C1O[C@@H]2CC[N+]3([C@@H]2[C@]2(COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)O[C@@H]2C3)C(=O)C(F)(F)F
-553,C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C/C)/CO)CC2)[O-])/C
-554,C/C=C/1\C[C@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@H]3[C@H](OC1=O)CCN3C[C@H]2O
-555,CCOCc1ccn2c1[C@H](OCC)CC2
-556,C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C\C)/CO)CC2)[O-])/C
-557,CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CCN3[C@H]2[C@H](OC(=O)C=C(C[C@H]1C)C)CC3
-558,O=C1C=C(C)C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2
-559,O[C@H]1CN2[C@@H]3[C@@H]1COC(=O)[C@](C)(O)[C@]([C@H](C(=O)O[C@@H]3CC2)C(C)C)(C)O
-560,CC(=O)O[C@@]1(C)C(=O)OCc2ccn3c2[C@H](OC(=O)C(=C)[C@H]([C@H]1C)C)CC3=O
-561,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@@H]3[C@H](OC1=O)CC[N+]3([O-])CC2
-562,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CC(=O)n3cc2
-563,C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2
-564,O=C1OC2CCN3[C@@H]2C(CC3)COC(=O)[C@@]2([C@H](C1(O)C[C@@H]2C)C)C
-565,CC([C@@H]1C(=O)O[C@@H]2CCn3c2c(COC(=O)[C@]([C@@]1(C)O)(C)O)cc3)C
-566,CCC(C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@]([C@H](O)C)(O)C)C
-567,OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C
-568,CCOC(=O)[C@@H]1[C@@H](O)C(=O)N2[C@H]1[C@H](CC2)OC1CCCCO1
-569,CCOC(=O)[C@@H]1[C@@H](O)CN2[C@H]1[C@H](CC2)OC1CCCCO1
-570,CC[C@@]1(C)C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3)O
-571,CC[C@@]1(C)C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3=O)O
-572,OCC1CC[N+]2([C@H]1[C@@H](CC2)OC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-]
-573,CC(=O)OC[C@H]1[C@H](OC(=O)C)CN2[C@@H]1[C@H](OC(=O)C)[C@H](C2)OC(=O)C
-574,CC(=O)O[C@@H]1CN2[C@@H]([C@H]1COC(=O)C(C)(C)C)[C@@H]([C@H](C2)OC(C)(C)C)OC(C)(C)C
-575,OC[C@H]1[C@H](CN2[C@H]1CCC2)OC(=O)/C(=C\C)/C
-576,CC[C@H]([C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O)C
-577,CC(=O)O[C@@H]([C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O)C
-578,CC([C@](C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])(C(O)C)O)C
-579,CC([C@](C(=O)OC[C@H]1CCN2[C@H]1CCC2)(C(O)C)O)C
-580,CCC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C
-6: Cynaustraline",CC([C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)([C@@H](O)C)O)C
-582,CCC(C(C(=O)OCC1CCN2C1CCC2)O)(O)C
-583,CC=C(C(=O)OCC1C(O)CN2C1CCC2)C
-584,CCC(C(C(=O)OCC1CCN2C1CCC2)(CC(C)C)O)O
-585,C[C@@H]([C@](C(O)(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O
-586,CC(=O)OC[C@@H]1CCN2[C@H]1CCC2
-587,CCC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)C
-588,CC[C@]([C@H](C(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)[O-])O)(O)C
-589,CCCC(=O)OCC1CCN2C1CCC2
-590,C/C=C(\C(=O)OC[C@@H]1CCN2[C@H]1CCC2)/C
-591,C/C=C(\C(=O)OC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O[Si](C)(C)C)C)/C
-592,C/C=C(/C(=O)OC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O[Si](C)(C)C)C)\C
-593,O=C(C(O)C)OC[C@@H]1CCN2[C@H]1CCC2
-594,C/C=C(/C(=O)OC[C@@H]1CCN2[C@H]1CCC2)\C
-595,C=C[C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C
-596,CCC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C
-597,CCC(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C
-598,CCC(C(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C)C
-599,C/C=C(/C(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C)\C
-600,COC(=O)[C@](CC(=O)OC[C@@H]1CCN2[C@H]1CCC2)(CC(C)C)O
-601,CC(=O)OC[C@H]1CC(=O)N2[C@H]1CCC2
-602,C/C=C(\C(=O)OC[C@H]1[C@@H](O)CN2C1CCC2)/C
diff --git a/data/efsa.csv b/data/efsa.csv
index efcc132..eda38a7 100644
--- a/data/efsa.csv
+++ b/data/efsa.csv
@@ -1,3 +1,4 @@
+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
diff --git a/data/hansen.csv b/data/hansen.csv
index e6c855d..f69ea50 100644
--- a/data/hansen.csv
+++ b/data/hansen.csv
@@ -1,3 +1,4 @@
+ID,SMILES,Mutagenicity
 hansen_2475-33-4,O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1c1c2[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O)ccc1c3C(=O)c2ccccc2C1=O,0
 hansen_820-75-7,NNC(=O)CNC(=O)/C=N#N,1
 hansen_2435-76-9,N1C(=O)/C(=N#N)/C=NC1=O,1
diff --git a/data/mutagenicity-merged.id b/data/mutagenicity-merged.id
index 3125d63..abe9002 100644
--- a/data/mutagenicity-merged.id
+++ b/data/mutagenicity-merged.id
@@ -1 +1 @@
-5b9120b0ca626908c7c17734
+5bba44beca62690a261f82b5
diff --git a/scripts/carcinogenicity2csv.rb b/scripts/carcinogenicity2csv.rb
deleted file mode 100755
index bed0907..0000000
--- a/scripts/carcinogenicity2csv.rb
+++ /dev/null
@@ -1,25 +0,0 @@
-#!/usr/bin/env ruby
-#require_relative '../../lazar/lib/lazar.rb'
-
-i = 0
-activities = []
-File.readlines(ARGV[0]).each do |line|
-  if i > 2
-    tokens = line.split ","
-    p line if tokens[1].empty?
-    activities << [tokens[1],tokens[3]]
-  end
-  i += 1
-end
-
-puts "SMILES,Activity"
-activities.each_slice(100) do |slice| # get SMILES in chunks
-  sids = slice.collect{|e| e[0]}
-  smiles = `curl 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
-  smiles.each_with_index do |smi,i|
-    act = slice[i]
-    puts [smi.chomp,act[1]].join(",")
-  end
-end
-
diff --git a/scripts/convert_pa.rb b/scripts/convert_pa.rb
deleted file mode 100755
index 779aded..0000000
--- a/scripts/convert_pa.rb
+++ /dev/null
@@ -1,12 +0,0 @@
-#!/usr/bin/env ruby
-require_relative '../../lazar/lib/lazar.rb'
-
-while STDIN.gets
-  tokens = $_.chomp.encode("UTF-8", {:invalid => :replace, :undef => :replace}).split(";")
-  begin
-    c = OpenTox::Compound.from_smiles tokens.last
-    puts "#{tokens[0]},#{c.smiles}"
-  rescue #=> e
-    STDERR.puts $_
-  end
-end
diff --git a/scripts/efsa2csv.rb b/scripts/efsa2csv.rb
deleted file mode 100755
index 48d4fb8..0000000
--- a/scripts/efsa2csv.rb
+++ /dev/null
@@ -1,28 +0,0 @@
-#!/usr/bin/env ruby
-require 'csv'
-require_relative '../../lazar/lib/lazar.rb'
-
-i = 0
-db = {}
-CSV.foreach(ARGV[0], :encoding => "UTF-8", :col_sep => "\t", :liberal_parsing => true) do |row|
-  #STDERR.puts i if i%100 == 0
-  if i > 0 and row[11] and !row[11].empty? and row[24].match(/Salmonella/i) and ( row[25].match("TA 98") or row[25].match("TA 100") ) and row[33]
-    begin
-      c = OpenTox::Compound.from_smiles(row[11].gsub('"','')).smiles
-    rescue
-      c = OpenTox::Compound.from_inchi(row[12]).smiles # some smiles (row[11]) contain non-parseable characters
-    end
-    db[c] ||= {}
-    db[c][:id] ||= "efsa_#{row[2]}"
-    if row[33].match(/Positiv/i)
-      db[c][:value] = 1 # at least one positive result in TA 98 or TA 100
-    elsif row[33].match(/Negativ/i)
-      db[c][:value] ||= 0
-    end
-  end
-  i += 1
-end
-
-db.each do |s,v|
-  puts [v[:id],s,v[:value]].join ","
-end
diff --git a/scripts/import-csv.rb b/scripts/import-csv.rb
deleted file mode 100755
index 255e342..0000000
--- a/scripts/import-csv.rb
+++ /dev/null
@@ -1,8 +0,0 @@
-#!/usr/bin/env ruby
-require_relative '../../lazar/lib/lazar'
-include OpenTox
-
-dataset = Dataset.from_csv_file ARGV[0]
-puts dataset.id.to_s
-
-