unique neighbor sets

24 files changed, 5354 insertions, 188 deletions

diff --git a/Makefile b/Makefile
index be4fa18..b554210 100644
--- a/Makefile
+++ b/Makefile
@@ -3,29 +3,69 @@
 # efsa script via csv
 # remove headers from csv files
 # add header at merged csv
+# remove \u003e/00
+# remove log messages in result
 
 data  = data/kazius.csv data/efsa.csv data/hansen.csv
 
-#all: $(data)
-# experiments
+summaries = summaries/weighted_majority_merged_sim0.1.json summaries/weighted_majority_kazius_sim0.1.json summaries/weighted_majority_merged_sim0.5.json summaries/weighted_majority_kazius_sim0.5.json summaries/pa_mutagenicity_neighbor_sets.json summaries/pa_carcinogenicity_neighbor_sets.json
 
-summaries/weighted_majority_kazius.json: experiments/weighted_majority_kazius.id
+all: $(summaries)
+
+summaries/pa_carcinogenicity_neighbor_sets.json: experiments/pa_carcinogenicity_prediction.json
+	scripts/pa_neighbor_sets.rb $< > $@
+
+summaries/pa_mutagenicity_neighbor_sets.json: experiments/pa_mutagenicity_prediction.json
+	scripts/pa_neighbor_sets.rb $< > $@
+
+summaries/weighted_majority_kazius_sim0.5.json: experiments/weighted_majority_kazius_sim0.5.id
+	scripts/repeated_crossvalidation_summary.rb $< > $@
+
+experiments/weighted_majority_kazius_sim0.5.id: data/kazius.csv
+	scripts/repeated_crossvalidation.rb $< > $@
+
+summaries/weighted_majority_merged_sim0.5.json: experiments/weighted_majority_merged_sim0.5.id
+	scripts/repeated_crossvalidation_summary.rb $< > $@
+
+experiments/weighted_majority_merged_sim0.5.id: data/merged.csv
+	scripts/repeated_crossvalidation.rb $< > $@
+
+summaries/weighted_majority_kazius_sim0.1.json: experiments/weighted_majority_kazius_sim0.1.id
 	scripts/repeated_crossvalidation_summary.rb $< > $@
 
-experiments/weighted_majority_kazius.id: data/kazius.csv
+experiments/weighted_majority_kazius_sim0.1.id: data/kazius.csv
 	scripts/repeated_crossvalidation.rb $< > $@
 
-summaries/weighted_majority_merged.json: experiments/weighted_majority_merged.id
+summaries/weighted_majority_merged_sim0.1.json: experiments/weighted_majority_merged_sim0.1.id
 	scripts/repeated_crossvalidation_summary.rb $< > $@
 
-experiments/weighted_majority_merged.id: data/merged.csv
+experiments/weighted_majority_merged_sim0.1.id: data/merged.csv
 	scripts/repeated_crossvalidation.rb $< > $@
+
+experiments/pa_carcinogenicity_prediction.json: data/carcinogenicity.csv data/PA_complete_SMILES_fixed.csv
+	scripts/predict.rb $^ > $@
+
+experiments/pa_mutagenicity_prediction.json: data/merged.csv data/PA_complete_SMILES_fixed.csv
+	scripts/predict.rb $^ > $@
+
+# test data
+
+data/PA_complete_SMILES_fixed.csv: data/PA_complete_SMILES.csv
+	cat $< | scripts/convert_pa.rb > $@
 	
 # training data
 
 data/merged.csv: $(data)
 	echo "SMILES,Activity" > $@ && cat $(data) | sort -u | sed '/SMILES/d' >> $@
 
+data/carcinogenicity.csv: data/aid1205.csv
+	scripts/carcinogenicity2csv.rb $< > $@
+
+# carcinogenicity
+
+data/aid1205.csv:
+	cd data && curl https://pubchem.ncbi.nlm.nih.gov/rest/pug/assay/aid/1205/CSV -o $@
+
 # kazius
 
 data/kazius.csv: data/cas_4337.sdf
diff --git a/data/PA_complete_SMILES.csv b/data/PA_complete_SMILES.csv
new file mode 100644
index 0000000..378d8c7
--- /dev/null
+++ b/data/PA_complete_SMILES.csv
@@ -0,0 +1,676 @@
+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
new file mode 100644
index 0000000..a45d142
--- /dev/null
+++ b/data/PA_complete_SMILES_fixed.csv
@@ -0,0 +1,557 @@
+ID,SMILES
+1,C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
+2,C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
+4,CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
+5,C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
+6,C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+9,C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O
+10,C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
+11,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,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
+14,C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O
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+20,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
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+27,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,C/C=C\1/CC2(C(O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO
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+31,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
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+35,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,CC1C(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O
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+48,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
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+51,CC[C@](C1=CC=CC=C1)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)O
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+54,C1C[N+]2(CC=C(C2[C@@H]1O)COC(=O)C3=CC=CC=C3)[O-]
+55,CC(C(C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
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+57,CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)CO)O
+58,CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)CO)[O-])O
+59,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,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,C[C@@H]1[C@H](C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)C)C
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+64,C/C=C\1/CC(=C)C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)C
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+69,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,CC=C1C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C
+71,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,CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]
+73,C1CN2CC=C([C@@H]2[C@@H]1OC(=O)C3=CC=C(C=C3)Cl)COC(=O)C4=CC=C(C=C4)Cl
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+75,C1CN2CC=C([C@@H]2[C@@H]1OC(=O)C3=CC4=C(C=C3)OCO4)COC(=O)C5=CC6=C(C=C5)OCO6
+76,C1CN2CC=C([C@@H]2[C@@H]1OC(=O)CC3=CC=CC=C3)COC(=O)CC4=CC=CC=C4
+77,CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O)C
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+537,CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)O)O
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+542,C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO)O
+543,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,C[C@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)O)O
+545,CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO
+546,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,C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C)(C(C)O)O
+548,CC(C(=O)C)C(=O)O[C@@H]1CCN2[C@@H]1[C@H](C(C2)O)CO
+549,CCNC(=O)OCC1=C2C(CCN2C=C1)OC(=O)NCC
+550,CCOC(=O)C1C(CN2C1C(CC2)OC(=O)C)OC(=O)C
+551,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,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,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,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,CCOCC1=C2[C@@H](CCN2C=C1)OCC
+556,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,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,C[C@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)C
+559,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,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,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,C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CC(=O)N3C=C2)OC1=O)(C)O)C
+563,C/C=C/1\CC(=C)[C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O
+564,C[C@H]1CC2([C@@H]([C@]1(C(=O)OCC3CCN4[C@H]3C(CC4)OC2=O)C)C)O
+565,CC(C)[C@@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@@]1(C)O)(C)O)C=C3
+566,CCC(C)C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@](C)([C@@H](C)O)O
+567,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,CCOC(=O)[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]1O)OC3CCCCO3
+569,CCOC(=O)[C@@H]1[C@H](CN2[C@H]1[C@H](CC2)OC3CCCCO3)O
+570,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,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,C[C@@H]([C@@](C(C)C)(C(=O)O[C@@H]1CC[N+]2([C@@H]1C(CC2)CO)[O-])O)O
+573,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,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,C/C=C(/C)\C(=O)O[C@H]1CN2CCC[C@H]2[C@H]1CO
+576,CC[C@@H](C)[C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O
+577,C[C@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)OC(=O)C
+578,CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])O
+579,CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CCN2[C@H]1CCC2)O
+580,CCC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O
+582,CCC(C)(C(C(=O)OCC1CCN2C1CCC2)O)O
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+584,CCC(C(CC(C)C)(C(=O)OCC1CCN2C1CCC2)O)O
+585,C[C@@H]([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)(C)O)O)O
+586,CC(=O)OC[C@@H]1CCN2[C@H]1CCC2
+587,CCC(C)C(=O)OC[C@@H]1CCN2[C@H]1CCC2
+588,CC[C@](C)([C@H](C(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)[O-])O)O
+589,CCCC(=O)OCC1CCN2C1CCC2
+590,C/C=C(/C)\C(=O)OC[C@@H]1CCN2[C@H]1CCC2
+591,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,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,CC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+594,C/C=C(\C)/C(=O)OC[C@@H]1CCN2[C@H]1CCC2
+595,C[C@@](C=C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+596,CCC(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+597,CCC(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+598,CCC(C)C(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+599,C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+600,CC(C)C[C@@](CC(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(=O)OC)O
+601,CC(=O)OC[C@H]1CC(=O)N2[C@H]1CCC2
+602,C/C=C(/C)\C(=O)OC[C@H]1[C@H](CN2C1CCC2)O
diff --git a/data/aid1205.csv b/data/aid1205.csv
new file mode 100644
index 0000000..e55632a
--- /dev/null
+++ b/data/aid1205.csv
@@ -0,0 +1,1155 @@
+PUBCHEM_RESULT_TAG,PUBCHEM_SID,PUBCHEM_CID,PUBCHEM_ACTIVITY_OUTCOME,PUBCHEM_ACTIVITY_SCORE,PUBCHEM_ACTIVITY_URL,PUBCHEM_ASSAYDATA_COMMENT,ActivityOutcome_CPDBAS_MultiCellCall_Details
+RESULT_TYPE,,,,,,,STRING
+RESULT_DESCR,,,,,,,"Details pertaining to Activity Outcome: active indicates one or more of the following are listed: multisite active = multiple tumor sites reported from different experiments; multisex active = male and female sexes (possibly of different species) tested positive for one or more tumor sites, possibly from different experiments; multispecies active = multiple species (e.g., rat, mouse, etc) tested positive at one or more tumor sites, possibly from different experiments. Activity Outcome inactive indicates or more of the following are listed: multisex inactive = no tumor sites reported in any experiment AND more than one no positive results entry for male and female sexes (possibly of different species), possibly from different experiments; multispecies inactive = no tumor sites reported in any experiment AND more than one no positive results entry for multiple species (e.g., rat, mouse, etc), possibly from different experiments. "
+1,48413127,62805,Active,50,,,multisite active; multisex active
+2,48413128,11074431,Inactive,0,,,multisex inactive
+3,48413129,177,Active,100,,,multisite active; multisex active; multispecies active
+4,48413130,9548611,Active,50,,,multisite active; multisex active
+5,48413132,178,Active,100,,,multisite active; multisex active; multispecies active
+6,48413133,1983,Active,100,,,multisite active; multisex active; multispecies active
+7,48413134,1989,Inactive,0,,,multisex inactive; multispecies inactive
+8,48413136,6342,Inactive,0,,,multisex inactive; multispecies inactive
+9,48413139,107949,Active,50,,,multisite active; multisex active
+10,48413140,71602,Active,30,,,multisex active
+11,48413141,122903,Inactive,0,,,multisex inactive
+12,48413142,8247,Active,30,,,multisex active
+13,48413145,5897,Active,100,,,multisite active; multisex active; multispecies active
+14,48413147,2018,Inactive,0,,,multisex inactive; multispecies inactive
+15,48413149,44073,Active,50,,,multisite active; multisex active
+16,48413150,7847,Inactive,0,,,multisex inactive; multispecies inactive
+17,48413151,62477,Inactive,0,,,multisex inactive
+18,48413152,9577004,Inactive,0,,,multisex inactive
+19,48413153,345512,Active,50,,,multisite active; multisex active
+20,48413154,6579,Active,50,,,multisite active; multisex active
+21,48413155,6581,Inactive,0,,,multisex inactive
+22,48413156,7855,Active,50,,,multisite active; multisex active
+23,48413158,457193,Active,30,,,multisex active
+24,48413159,12364,Inactive,0,,,multisex inactive; multispecies inactive
+25,48413160,5280707,Active,100,,,multisite active; multisex active; multispecies active
+26,48413162,14403,Active,100,,,multisite active; multisex active; multispecies active
+27,48413163,14421,Active,70,,,multisite active; multispecies active
+28,48413164,,Inactive,0,,,multisex inactive; multispecies inactive
+29,48413165,30951,Inactive,0,,,multisex inactive
+30,48413166,9570071,Inactive,0,,,multisex inactive; multispecies inactive
+31,48413168,23691965,Inactive,0,,,multisex inactive
+32,48413169,62452,Inactive,0,,,multisex inactive
+33,48413170,204,Inactive,0,,,multisex inactive
+34,48413171,7858,Inactive,0,,,multisex inactive
+35,48413172,7850,Inactive,0,,,multisex inactive
+36,48413175,17816,Active,80,,,multisex active; multispecies active
+37,48413176,96019,Active,50,,,multisite active; multisex active
+38,48413177,171127,Active,50,,,multisite active; multisex active
+39,48413178,24856,Inactive,0,,,multisex inactive; multispecies inactive
+40,48413179,6681,Active,100,,,multisite active; multisex active; multispecies active
+41,48413181,62130,Active,100,,,multisite active; multisex active; multispecies active
+42,48413182,8588,Active,100,,,multisite active; multisex active; multispecies active
+43,48413183,5284339,Active,30,,,multisex active
+44,48413184,6702,Active,100,,,multisite active; multisex active; multispecies active
+45,48413185,77406,Active,20,,,multisite active
+46,48413186,61205,Active,20,,,multisite active
+47,48413187,38052,Active,70,,,multisite active; multispecies active
+48,48413188,5284340,Active,50,,,multisite active; multisex active
+49,48413193,8486,Active,20,,,multisite active
+50,48413195,8341,Active,100,,,multisite active; multisex active; multispecies active
+51,48413196,7340,Active,30,,,multisex active
+52,48413198,7102,Active,50,,,multisite active; multisex active
+53,48413200,19405,Active,50,,,multisite active; multisex active
+54,48413202,93296,Inactive,0,,,multisex inactive
+55,48413203,1639,Active,100,,,multisite active; multisex active; multispecies active
+56,48413204,17083,Active,20,,,multisite active
+57,48413207,14923,Inactive,0,,,multisex inactive
+58,48413209,6055,Inactive,0,,,multisex inactive; multispecies inactive
+59,48413210,23565,Inactive,0,,,multisex inactive; multispecies inactive
+60,48413211,82746,Active,50,,,multisite active; multisex active
+61,48413214,637563,Inactive,0,,,multisex inactive
+62,48413215,7057995,Inactive,0,,,multisex inactive
+63,48413216,7541,Inactive,0,,,multisex inactive; multispecies inactive
+64,48413218,8870,Active,50,,,multisite active; multisex active
+65,48413219,8638,Active,100,,,multisite active; multisex active; multispecies active
+66,48413220,2734956,Inactive,0,,,multisex inactive; multispecies inactive
+67,48413221,227,Inactive,0,,,multisex inactive; multispecies inactive
+68,48413222,6780,Inactive,0,,,multisex inactive
+69,48413224,8809,Active,50,,,multispecies active
+70,48413225,6107,Active,50,,,multisite active; multisex active
+71,48413226,154914,Active,30,,,multisex active
+72,48413228,63103,Active,50,,,multisite active; multisex active
+73,48413229,40470,Active,100,,,multisite active; multisex active; multispecies active
+74,48413230,38018,Active,50,,,multisite active; multisex active
+75,48413231,23677060,Inactive,0,,,multispecies inactive
+76,48413232,518605,Inactive,0,,,multisex inactive
+77,48413233,443495,Inactive,0,,,multispecies inactive
+78,48413235,54670067,Inactive,0,,,multisex inactive; multispecies inactive
+79,48413236,134601,Inactive,0,,,multisex inactive
+80,48413237,2244,Inactive,0,,,multisex inactive; multispecies inactive
+81,48413238,,Inactive,0,,,multisex inactive; multispecies inactive
+82,48413239,2247,Inactive,0,,,multisex inactive; multispecies inactive
+83,48413240,119274,Inactive,0,,,multisex inactive
+84,48413241,2256,Active,50,,,multisite active; multisex active
+85,48413242,174174,Inactive,0,,,multisex inactive
+86,48413243,17170,Active,80,,,multisex active; multispecies active
+87,48413244,,Inactive,0,,,multisex inactive
+88,48413245,9444,Active,100,,,multisite active; multisex active; multispecies active
+89,48413248,2265,Active,20,,,multisite active
+90,48413249,65948,Inactive,0,,,multisex inactive; multispecies inactive
+91,48413250,33557,Inactive,0,,,multisex inactive
+92,48413251,2268,Inactive,0,,,multisex inactive; multispecies inactive
+93,48413252,2272,Active,50,,,multisite active; multisex active
+94,48413253,33184,Active,20,,,multisite active
+95,48413254,123376,Active,20,,,multisite active
+96,48413256,35370,Active,50,,,multispecies active
+97,48413259,10980,Inactive,0,,,multisex inactive; multispecies inactive
+98,48413260,5284346,Inactive,0,,,multisex inactive; multispecies inactive
+99,48413261,55784,Active,50,,,multisite active; multisex active
+100,48413262,6109982,Inactive,0,,,multisex inactive; multispecies inactive
+101,48413263,240,Active,30,,,multisex active
+102,48413264,241,Active,100,,,multisite active; multisex active; multispecies active
+103,48413265,12496962,Active,30,,,multisex active
+104,48413267,7111,Active,70,,,multisite active; multispecies active
+105,48413268,10754,Active,50,,,multisite active; multisex active
+106,48413269,2336,Active,100,,,multisite active; multisex active; multispecies active
+107,48413270,517055,Inactive,0,,,multisex inactive; multispecies inactive
+108,48413271,9223,Active,100,,,multisite active; multisex active; multispecies active
+109,48413272,7064,Inactive,0,,,multisex inactive; multispecies inactive
+110,48413274,8400,Inactive,0,,,multisex inactive; multispecies inactive
+111,48413275,4650,Active,30,,,multisex active
+112,48413276,8447,Inactive,0,,,multisex inactive
+113,48413277,7220,Inactive,0,,,multisex inactive; multispecies inactive
+114,48413278,7367,Active,20,,,multisite active
+115,48413279,11955,Active,50,,,multisite active; multisex active
+116,48413280,8785,Active,50,,,multisite active; multisex active
+117,48413281,244,Inactive,0,,,multisex inactive; multispecies inactive
+118,48413282,7503,Active,30,,,multisex active
+119,48413287,84482,Active,80,,,multisex active; multispecies active
+120,48413288,26077,Inactive,0,,,multisex inactive; multispecies inactive
+121,48413289,5281872,Inactive,0,,,multisex inactive
+122,48413290,7095,Inactive,0,,,multisex inactive
+123,48413291,127627,Active,30,,,multisex active
+124,48413293,18692,Active,100,,,multisite active; multisex active; multispecies active
+125,48413294,93038,Inactive,0,,,multisex inactive
+126,48413295,16682746,Inactive,0,,,multisex inactive
+127,48413296,7944,Active,50,,,multisite active; multisex active
+128,48413302,10967,Active,100,,,multisite active; multisex active; multispecies active
+129,48413303,5284348,Active,50,,,multisite active; multisex active
+130,48413305,147528,Active,20,,,multisite active
+131,48413309,560564,Inactive,0,,,multisex inactive
+132,48413311,6623,Inactive,0,,,multisex inactive; multispecies inactive
+133,48413312,5359750,Inactive,0,,,multisex inactive; multispecies inactive
+134,48413313,5359662,Active,100,,,multisite active; multisex active; multispecies active
+135,48413314,6093231,Active,30,,,multisex active
+136,48413315,5359722,Active,50,,,multisite active; multisex active
+137,48413316,9570455,Active,100,,,multisite active; multisex active; multispecies active
+138,48413317,17190,Active,30,,,multisex active
+139,48413318,19700,Inactive,0,,,multisex inactive; multispecies inactive
+140,48413319,5284351,Inactive,0,,,multisex inactive; multispecies inactive
+141,48413320,17734,Active,100,,,multisite active; multisex active; multispecies active
+142,48413322,36383,Inactive,0,,,multisex inactive; multispecies inactive
+143,48413323,,Inactive,0,,,multisex inactive
+144,48413324,7628,Inactive,0,,,multisex inactive
+145,48413325,23673461,Active,100,,,multisite active; multisex active; multispecies active
+146,48413326,105131,Inactive,0,,,multisex inactive
+147,48413328,6359,Active,100,,,multisite active; multisex active; multispecies active
+148,48413329,6332,Active,100,,,multisite active; multisex active; multispecies active
+149,48413330,10898,Active,30,,,multisex active
+150,48413333,7845,Active,100,,,multisite active; multisex active; multispecies active
+151,48413334,8133,Active,50,,,multisite active; multisex active
+152,48413335,6386,Active,100,,,multisite active; multisex active; multispecies active
+153,48413337,8005,Inactive,0,,,multisex inactive; multispecies inactive
+154,48413338,6950,Inactive,0,,,multisex inactive
+155,48413339,27690,Active,50,,,multisite active; multisex active
+156,48413340,7184,Inactive,0,,,multisex inactive
+157,48413341,19665,Active,50,,,multisite active; multisex active
+158,48413342,6929,Inactive,0,,,multisex inactive
+159,48413345,13362,Active,50,,,multisite active; multisex active
+160,48413346,8456,Active,80,,,multisex active; multispecies active
+161,48413347,31404,Active,20,,,multisite active
+162,48413348,23902,Active,50,,,multisite active; multisex active
+163,48413349,93308,Active,30,,,multisex active
+164,48413350,156920,Active,50,,,multisite active; multisex active
+165,48413351,16043,Inactive,0,,,multisex inactive
+166,48413352,12902,Inactive,0,,,multisex inactive
+167,48413354,11595,Inactive,0,,,multisex inactive; multispecies inactive
+168,48413356,7302,Inactive,0,,,multisex inactive; multispecies inactive
+169,48413357,10986,Inactive,0,,,multisex inactive; multispecies inactive
+170,48413358,24633,Active,50,,,multisite active; multisex active
+171,48413359,5284356,Inactive,0,,,multisex inactive
+172,48413360,5284357,Inactive,0,,,multisex inactive
+173,48413361,24962,Active,30,,,multisex active
+174,48413362,16211218,Inactive,0,,,multispecies inactive
+175,48413363,689043,Active,100,,,multisite active; multisex active; multispecies active
+176,48413364,2519,Inactive,0,,,multisex inactive; multispecies inactive
+177,48413368,13144,Inactive,0,,,multisex inactive
+178,48413371,2540,Inactive,0,,,multisex inactive
+179,48413372,7768,Inactive,0,,,multisex inactive; multispecies inactive
+180,48413373,1548943,Active,30,,,multisex active
+181,48413374,17038,Active,100,,,multisite active; multisex active; multispecies active
+182,48413375,8606,Active,100,,,multisite active; multisex active; multispecies active
+183,48413376,11236,Active,50,,,multisite active; multisex active
+184,48413377,61002,Active,30,,,multisex active
+185,48413378,8480,Inactive,0,,,multisex inactive
+186,48413380,6854,Active,50,,,multisite active; multisex active
+187,48413381,2566,Inactive,0,,,multisex inactive
+188,48413382,5943,Active,100,,,multisite active; multisex active; multispecies active
+189,48413383,43256,Active,50,,,multisite active; multisex active
+190,48413384,6488,Inactive,0,,,multisex inactive; multispecies inactive
+191,48413385,5280489,Inactive,0,,,multisex inactive; multispecies inactive
+192,48413387,,Inactive,0,,,multisex inactive; multispecies inactive
+193,48413388,16724,Inactive,0,,,multisex inactive
+194,48413390,289,Active,80,,,multisex active; multispecies active
+195,48413392,2663,Inactive,0,,,multisex inactive; multispecies inactive
+196,48413393,83927,Inactive,0,,,multisex inactive
+197,48413397,2708,Active,100,,,multisite active; multisex active; multispecies active
+198,48413398,,Inactive,0,,,multisex inactive; multispecies inactive
+199,48413400,8371,Inactive,0,,,multisex inactive
+200,48413401,24860539,Active,30,,,multisex active
+201,48413402,24860540,Active,100,,,multisite active; multisex active; multispecies active
+202,48413403,5284361,Active,100,,,multisite active; multisex active; multispecies active
+203,48413405,61532,Inactive,0,,,multisex inactive
+204,48413406,,Inactive,0,,,multisex inactive; multispecies inactive
+205,48413407,24526,Inactive,0,,,multisex inactive; multispecies inactive
+206,48413409,7578,Active,100,,,multisite active; multisex active; multispecies active
+207,48413410,53665,Active,50,,,multisite active; multisex active
+208,48413412,6,Inactive,0,,,multisex inactive; multispecies inactive
+209,48413413,11241,Active,50,,,multisite active; multisex active
+210,48413414,11241,Active,80,,,multisex active; multispecies active
+211,48413415,6945,Active,30,,,multisex active
+212,48413416,7474,Active,50,,,multisite active; multisex active
+213,48413417,21209,Active,100,,,multisite active; multisex active; multispecies active
+214,48413418,7263,Active,100,,,multisite active; multisex active; multispecies active
+215,48413419,22584,Inactive,0,,,multisex inactive; multispecies inactive
+216,48413420,31370,Inactive,0,,,multisex inactive; multispecies inactive
+217,48413421,7255,Inactive,0,,,multisex inactive; multispecies inactive
+218,48413422,7260,Active,50,,,multisite active; multisex active
+219,48413423,18487,Active,30,,,multisex active
+220,48413424,6408,Active,50,,,multisite active; multisex active
+221,48413425,5694,Active,50,,,multispecies active
+222,48413426,68851,Active,80,,,multisex active; multispecies active
+223,48413428,10757,Inactive,0,,,multisex inactive; multispecies inactive
+224,48413429,8805,Inactive,0,,,multisex inactive; multispecies inactive
+225,48413430,7812,Inactive,0,,,multisex inactive; multispecies inactive
+226,48413431,5284363,Active,70,,,multisite active; multispecies active
+227,48413432,17604,Inactive,0,,,multisex inactive; multispecies inactive
+228,48413434,10522,Active,30,,,multisex active
+229,48413436,6372,Inactive,0,,,multisex inactive; multispecies inactive
+230,48413438,13836,Inactive,0,,,multisex inactive; multispecies inactive
+231,48413440,11643,Active,30,,,multisex active
+232,48413441,6212,Active,100,,,multisite active; multisex active; multispecies active
+233,48413442,7864,Active,50,,,multispecies active
+234,48413443,23392,Inactive,0,,,multisex inactive; multispecies inactive
+235,48413444,23394,Active,80,,,multisex active; multispecies active
+236,48413445,6635,Inactive,0,,,multisex inactive
+237,48413446,8800,Active,20,,,multisite active
+238,48413447,119175,Inactive,0,,,multisex inactive
+239,48413448,25301,Active,20,,,multisite active
+240,48413449,16685,Inactive,0,,,multisex inactive
+241,48413450,6423,Inactive,0,,,multisex inactive
+242,48413451,31369,Active,100,,,multisite active; multisex active; multispecies active
+243,48413452,31369,Inactive,0,,,multisex inactive; multispecies inactive
+244,48413456,15910,Active,30,,,multisex active
+245,48413457,5284365,Active,30,,,multisex active
+246,48413458,5284366,Inactive,0,,,multisex inactive; multispecies inactive
+247,48413459,2727,Inactive,0,,,multisex inactive; multispecies inactive
+248,48413460,,Inactive,0,,,multisex inactive; multispecies inactive
+249,48413461,6536776,Inactive,0,,,multisex inactive
+250,48413462,6209,Inactive,0,,,multispecies inactive
+251,48413464,14012,Inactive,0,,,multisex inactive; multispecies inactive
+252,48413465,2950,Active,70,,,multisite active; multispecies active
+253,48413466,2756,Inactive,0,,,multisex inactive; multispecies inactive
+254,48413467,637511,Inactive,0,,,multisex inactive; multispecies inactive
+255,48413468,5284369,Active,100,,,multisite active; multisex active; multispecies active
+256,48413469,2763,Active,100,,,multisite active; multisex active; multispecies active
+257,48413470,638011,Inactive,0,,,multisex inactive; multispecies inactive
+258,48413473,21606566,Active,20,,,multisite active
+259,48413475,2796,Active,20,,,multisite active
+260,48413477,14992,Inactive,0,,,multisex inactive; multispecies inactive
+261,48413479,61444,Active,100,,,multisite active; multisex active; multispecies active
+262,48413480,5284371,Inactive,0,,,multisex inactive; multispecies inactive
+263,48413482,63257,Inactive,0,,,multisex inactive; multispecies inactive
+264,48413484,472181,Inactive,0,,,multisex inactive
+265,48413485,4403158,Inactive,0,,,multisex inactive
+266,48413486,2871,Inactive,0,,,multisex inactive; multispecies inactive
+267,48413487,323,Active,100,,,multisite active; multisex active; multispecies active
+268,48413488,7610,Active,30,,,multisex active
+269,48413489,8445,Active,100,,,multisite active; multisex active; multispecies active
+270,48413491,2724103,Active,100,,,multisite active; multisex active; multispecies active
+271,48413492,,Inactive,0,,,multisex inactive; multispecies inactive
+272,48413494,10005,Inactive,0,,,multisex inactive
+273,48413495,23665706,Active,50,,,multisite active; multisex active
+274,48413497,25051,Inactive,0,,,multisex inactive
+275,48413498,444041,Inactive,0,,,multisex inactive; multispecies inactive
+276,48413499,7967,Inactive,0,,,multisex inactive; multispecies inactive
+277,48413500,7232,Inactive,0,,,multisex inactive
+278,48413501,2723770,Inactive,0,,,multisex inactive; multispecies inactive
+279,48413502,88275,Inactive,0,,,multisex inactive; multispecies inactive
+280,48413504,154575,Active,30,,,multisex active
+281,48413505,2907,Active,100,,,multisite active; multisex active; multispecies active
+282,48413506,5284373,Inactive,0,,,multisex inactive; multispecies inactive
+283,48413507,9880,Active,50,,,multisite active; multisex active
+284,48413508,60960,Inactive,0,,,multisex inactive
+285,48413509,23665583,Active,50,,,multisite active; multisex active
+286,48413510,5351166,Active,100,,,multisite active; multisex active; multispecies active
+287,48413511,15331,Active,100,,,multisite active; multisex active; multispecies active
+288,48413512,2955,Active,20,,,multisite active
+289,48413513,4211,Inactive,0,,,multisex inactive
+290,48413514,6294,Active,50,,,multisite active; multisex active
+291,48413515,3035,Active,80,,,multisex active; multispecies active
+292,48413516,3036,Active,100,,,multisite active; multisex active; multispecies active
+293,48413517,14410,Active,30,,,multisex active
+294,48413518,14410,Inactive,0,,,multisex inactive
+295,48413520,5881,Active,30,,,multisex active
+296,48413521,14709,Active,30,,,multisex active
+297,48413522,12594,Inactive,0,,,multisex inactive
+298,48413523,40585,Inactive,0,,,multisex inactive; multispecies inactive
+299,48413527,,Inactive,0,,,multisex inactive
+300,48413528,,Active,30,,,multisex active
+301,48413529,,Inactive,0,,,multisex inactive
+302,48413530,,Inactive,0,,,multisex inactive
+303,48413531,44293,Active,20,,,multisite active
+304,48413532,72884,Inactive,0,,,multisex inactive
+305,48413534,8560,Inactive,0,,,multisex inactive; multispecies inactive
+306,48413535,21242,Active,50,,,multisite active; multisex active
+307,48413536,168474,Active,30,,,multisex active
+308,48413537,27821,Active,80,,,multisex active; multispecies active
+309,48413539,5284377,Inactive,0,,,multisex inactive; multispecies inactive
+310,48413540,38221,Active,100,,,multisite active; multisex active; multispecies active
+311,48413541,10855,Inactive,0,,,multisex inactive
+312,48413542,69917,Inactive,0,,,multisex inactive
+313,48413544,7261,Active,100,,,multisite active; multisex active; multispecies active
+314,48413545,71557,Active,100,,,multisite active; multisex active; multispecies active
+315,48413546,27324,Inactive,0,,,multisex inactive; multispecies inactive
+316,48413547,22856,Inactive,0,,,multisex inactive; multispecies inactive
+317,48413548,3016,Inactive,0,,,multisex inactive; multispecies inactive
+318,48413549,3017,Inactive,0,,,multisex inactive; multispecies inactive
+319,48413552,9216,Inactive,0,,,multisex inactive; multispecies inactive
+320,48413554,3036234,Inactive,0,,,multisex inactive
+321,48413555,7280,Active,100,,,multisite active; multisex active; multispecies active
+322,48413556,5284380,Active,100,,,multisite active; multisex active; multispecies active
+323,48413557,7839,Active,100,,,multisite active; multisex active; multispecies active
+324,48413558,5284381,Active,100,,,multisite active; multisex active; multispecies active
+325,48413559,154903,Inactive,0,,,multisex inactive
+326,48413560,92352,Active,20,,,multisite active
+327,48413561,16682740,Inactive,0,,,multisex inactive; multispecies inactive
+328,48413565,2771871,Inactive,0,,,multisex inactive
+329,48413566,16560,Inactive,0,,,multisex inactive
+330,48413567,8342,Inactive,0,,,multisex inactive
+331,48413568,7430,Inactive,0,,,multisex inactive
+332,48413569,11860,Active,30,,,multisex active
+333,48413570,6597,Active,80,,,multisex active; multispecies active
+334,48413571,24227,Active,100,,,multisite active; multisex active; multispecies active
+335,48413572,7239,Inactive,0,,,multisex inactive; multispecies inactive
+336,48413573,4685,Active,100,,,multisite active; multisex active; multispecies active
+337,48413574,7070,Active,100,,,multisite active; multisex active; multispecies active
+338,48413576,642197,Active,30,,,multisex active
+339,48413578,36613,Inactive,0,,,multisex inactive; multispecies inactive
+340,48413579,6391,Inactive,0,,,multisex inactive; multispecies inactive
+341,48413580,6625,Inactive,0,,,multisex inactive; multispecies inactive
+342,48413581,6365,Inactive,0,,,multisex inactive; multispecies inactive
+343,48413582,11,Active,100,,,multisite active; multisex active; multispecies active
+344,48413583,8449,Inactive,0,,,multisex inactive; multispecies inactive
+345,48413584,8427,Inactive,0,,,multisex inactive
+346,48413585,97971,Inactive,0,,,multisex inactive
+347,48413586,1486,Inactive,0,,,multisex inactive; multispecies inactive
+348,48413587,7206,Inactive,0,,,multisex inactive
+349,48413588,61286,Inactive,0,,,multisex inactive
+350,48413589,7173,Inactive,0,,,multisex inactive
+351,48413590,3120,Inactive,0,,,multisex inactive
+352,48413591,7327,Inactive,0,,,multisex inactive
+353,48413592,6564,Active,30,,,multisex active
+354,48413593,3039,Active,100,,,multisite active; multisex active; multispecies active
+355,48413596,727200,Inactive,0,,,multisex inactive; multispecies inactive
+356,48413597,6673,Inactive,0,,,multisex inactive; multispecies inactive
+357,48413598,969491,Active,30,,,multisex active
+358,48413599,557083,Inactive,0,,,multisex inactive; multispecies inactive
+359,48413603,4284,Inactive,0,,,multisex inactive; multispecies inactive
+360,48413604,2730,Inactive,0,,,multisex inactive
+361,48413607,636417,Inactive,0,,,multisex inactive; multispecies inactive
+362,48413611,448537,Active,100,,,multisite active; multisex active; multispecies active
+363,48413612,2735009,Active,30,,,multisex active
+364,48413613,3009,Inactive,0,,,multisex inactive
+365,48413614,12342,Active,30,,,multisex active
+366,48413615,30717,Active,50,,,multisite active; multisex active
+367,48413616,7586,Active,80,,,multisex active; multispecies active
+368,48413620,660,Active,100,,,multisite active; multisex active; multispecies active
+369,48413621,7197,Active,100,,,multisite active; multisex active; multispecies active
+370,48413624,590836,Active,100,,,multisite active; multisex active; multispecies active
+371,48413625,636407,Inactive,0,,,multisex inactive
+372,48413627,3082,Inactive,0,,,multisex inactive; multispecies inactive
+373,48413628,13232,Active,20,,,multisite active
+374,48413629,13232,Inactive,0,,,multisex inactive; multispecies inactive
+375,48413630,5377410,Active,70,,,multisite active; multispecies active
+376,48413631,5284385,Inactive,0,,,multisex inactive; multispecies inactive
+377,48413632,7069,Active,50,,,multisite active; multisex active
+378,48413633,62311,Active,100,,,multisite active; multisex active; multispecies active
+379,48413638,25815,Inactive,0,,,multisex inactive
+380,48413641,6327114,Active,20,,,multisite active
+381,48413643,11698,Active,30,,,multisex active
+382,48413644,164530,Active,20,,,multisite active
+383,48413646,8441,Inactive,0,,,multisex inactive; multispecies inactive
+384,48413647,31374,Inactive,0,,,multisex inactive; multispecies inactive
+385,48413648,39371,Active,30,,,multisex active
+386,48413649,14184,Inactive,0,,,multisex inactive; multispecies inactive
+387,48413650,5284387,Active,20,,,multisite active
+388,48413651,22499,Inactive,0,,,multisex inactive
+389,48413652,6009,Inactive,0,,,multisex inactive
+390,48413654,5284388,Active,20,,,multisite active
+391,48413660,108938,Active,100,,,multisite active; multisex active; multispecies active
+392,48413661,6598,Active,100,,,multisite active; multisex active; multispecies active
+393,48413662,221511,Inactive,0,,,multisex inactive
+394,48413663,15433,Inactive,0,,,multisex inactive
+395,48413664,6228,Inactive,0,,,multisex inactive; multispecies inactive
+396,48413665,5976,Active,100,,,multisite active; multisex active; multispecies active
+397,48413666,9380,Active,100,,,multisite active; multisex active; multispecies active
+398,48413667,92248,Active,20,,,multisite active
+399,48413668,20120,Active,50,,,multisite active; multisex active
+400,48413670,10555,Active,100,,,multisite active; multisex active; multispecies active
+401,48413671,147300,Inactive,0,,,multisex inactive
+402,48413672,5284389,Inactive,0,,,multisex inactive
+403,48413676,41473,Active,20,,,multisite active
+404,48413678,8819,Active,30,,,multisex active
+405,48413681,8461,Active,100,,,multisite active; multisex active; multispecies active
+406,48413682,8461,Inactive,0,,,multisex inactive; multispecies inactive
+407,48413684,31275,Active,100,,,multisite active; multisex active; multispecies active
+408,48413685,6531,Inactive,0,,,multisex inactive; multispecies inactive
+409,48413686,70414,Inactive,0,,,multisex inactive
+410,48413687,252237,Active,30,,,multisex active
+411,48413688,8980,Inactive,0,,,multisex inactive; multispecies inactive
+412,48413689,6319,Inactive,0,,,multisex inactive; multispecies inactive
+413,48413690,6837,Inactive,0,,,multisex inactive
+414,48413691,7597,Inactive,0,,,multisex inactive
+415,48413694,6537503,Inactive,0,,,multisex inactive; multispecies inactive
+416,48413695,522325,Active,30,,,multisex active
+417,48413696,20819,Inactive,0,,,multisex inactive
+418,48413697,2724564,Inactive,0,,,multisex inactive; multispecies inactive
+419,48413700,17110,Inactive,0,,,multisex inactive
+420,48413703,38668,Inactive,0,,,multisex inactive
+421,48413704,11224,Active,100,,,multisite active; multisex active; multispecies active
+422,48413705,19212,Active,50,,,multisite active; multisex active
+423,48413706,,Inactive,0,,,multisex inactive; multispecies inactive
+424,48413707,,Inactive,0,,,multisex inactive; multispecies inactive
+425,48413708,5284392,Inactive,0,,,multisex inactive; multispecies inactive
+426,48413709,163838,Inactive,0,,,multisex inactive; multispecies inactive
+427,48413711,,Active,50,,,multisite active; multisex active
+428,48413713,3220,Inactive,0,,,multisex inactive; multispecies inactive
+429,48413714,,Inactive,0,,,multisex inactive; multispecies inactive
+430,48413715,3224,Inactive,0,,,multisex inactive; multispecies inactive
+431,48413716,12358480,Inactive,0,,,multisex inactive; multispecies inactive
+432,48413717,3226,Inactive,0,,,multisex inactive
+433,48413719,6231,Inactive,0,,,multisex inactive
+434,48413720,5359318,Inactive,0,,,multisex inactive; multispecies inactive
+435,48413721,7835,Active,30,,,multisex active
+436,48413724,7834,Active,20,,,multisite active
+437,48413725,54680695,Inactive,0,,,multisex inactive; multispecies inactive
+438,48413726,5284394,Inactive,0,,,multisex inactive; multispecies inactive
+439,48413727,3261,Inactive,0,,,multisex inactive; multispecies inactive
+440,48413729,31586,Active,50,,,multisite active; multisex active
+441,48413734,6205,Active,80,,,multisex active; multispecies active
+442,48413737,3293,Inactive,0,,,multisex inactive
+443,48413738,8821,Active,80,,,multisex active; multispecies active
+444,48413739,702,Active,20,,,multisite active
+445,48413740,519246,Active,20,,,multisite active
+446,48413741,152160,Active,20,,,multisite active
+447,48413744,6295,Inactive,0,,,multisex inactive; multispecies inactive
+448,48413745,53145,Active,50,,,multisite active; multisex active
+449,48413746,6501,Inactive,0,,,multisex inactive
+450,48413747,5359974,Active,20,,,multisite active
+451,48413748,12967,Active,50,,,multisite active; multisex active
+452,48413749,519829,Inactive,0,,,multisex inactive; multispecies inactive
+453,48413751,7500,Active,100,,,multisite active; multisex active; multispecies active
+454,48413752,174,Inactive,0,,,multisex inactive
+455,48413754,9033,Active,50,,,multisite active; multisex active
+456,48413755,6354,Active,100,,,multisite active; multisex active; multispecies active
+457,48413756,2723650,Active,100,,,multisite active; multisex active; multispecies active
+458,48413757,8453,Inactive,0,,,multisex inactive
+459,48413758,3032297,Inactive,0,,,multisex inactive
+460,48413761,7641,Active,30,,,multisex active
+461,48413762,8343,Active,80,,,multisex active; multispecies active
+462,48413763,29061,Active,50,,,multisite active; multisex active
+463,48413764,124535,Active,100,,,multisite active; multisex active; multispecies active
+464,48413765,154041,Active,100,,,multisite active; multisex active; multispecies active
+465,48413766,93203,Active,30,,,multisex active
+466,48413769,9270,Inactive,0,,,multispecies inactive
+467,48413770,3308,Inactive,0,,,multisex inactive; multispecies inactive
+468,48413772,3314,Inactive,0,,,multisex inactive; multispecies inactive
+469,48413773,59694,Inactive,0,,,multisex inactive
+470,48413774,23668198,Inactive,0,,,multisex inactive; multispecies inactive
+471,48413775,3346,Inactive,0,,,multisex inactive; multispecies inactive
+472,48413776,3347,Inactive,0,,,multisex inactive; multispecies inactive
+473,48413777,166033,Inactive,0,,,multisex inactive
+474,48413778,5284396,Inactive,0,,,multisex inactive
+475,48413779,26710,Inactive,0,,,multisex inactive
+476,48413781,41022,Inactive,0,,,multisex inactive; multispecies inactive
+477,48413783,16562,Inactive,0,,,multisex inactive; multispecies inactive
+478,48413784,9690,Active,20,,,multisite active
+479,48413785,5235,Inactive,0,,,multisex inactive; multispecies inactive
+480,48413786,9462,Active,30,,,multisex active
+481,48413789,3385,Active,50,,,multisite active; multisex active
+482,48413790,62857,Inactive,0,,,multisex inactive; multispecies inactive
+483,48413792,712,Active,100,,,multisite active; multisex active; multispecies active
+484,48413795,3607071,Active,100,,,multisite active; multisex active; multispecies active
+485,48413797,12229,Active,30,,,multisex active
+486,48413799,62314,Active,100,,,multisite active; multisex active; multispecies active
+487,48413801,8029,Active,100,,,multisite active; multisex active; multispecies active
+488,48413802,7362,Active,80,,,multisex active; multispecies active
+489,48413803,7361,Active,70,,,multisite active; multispecies active
+490,48413807,37147,Inactive,0,,,multisex inactive
+491,48413809,11057,Active,50,,,multisite active; multisex active
+492,48413810,1549026,Inactive,0,,,multisex inactive; multispecies inactive
+493,48413811,,Inactive,0,,,multispecies inactive
+494,48413812,6466,Inactive,0,,,multisex inactive
+495,48413813,49971,Active,100,,,multisite active; multisex active; multispecies active
+496,48413814,49970,Active,100,,,multisite active; multisex active; multispecies active
+497,48413817,439517,Inactive,0,,,multisex inactive
+498,48413818,3485,Inactive,0,,,multisex inactive; multispecies inactive
+499,48413821,7290,Inactive,0,,,multisex inactive
+500,48413823,11164,Active,100,,,multisite active; multisex active; multispecies active
+501,48413827,5284399,Inactive,0,,,multisex inactive
+502,48413828,20803,Active,50,,,multisite active; multisex active
+503,48413830,16887,Inactive,0,,,multisex inactive; multispecies inactive
+504,48413831,441140,Active,50,,,multisite active; multisex active
+505,48413832,,Inactive,0,,,multisex inactive; multispecies inactive
+506,48413833,,Inactive,0,,,multisex inactive; multispecies inactive
+507,48413834,29575,Active,80,,,multisex active; multispecies active
+508,48413836,3589,Active,30,,,multisex active
+509,48413837,14276,Inactive,0,,,multisex inactive
+510,48413839,8370,Active,100,,,multisite active; multisex active; multispecies active
+511,48413840,6901,Active,30,,,multisex active
+512,48413841,727,Active,50,,,multispecies active
+513,48413842,727,Active,30,,,multisex active
+514,48413843,727,Active,50,,,multisite active; multisex active
+515,48413844,727,Active,30,,,multisex active
+516,48413845,6478,Inactive,0,,,multisex inactive; multispecies inactive
+517,48413846,6214,Active,100,,,multisite active; multisex active; multispecies active
+518,48413847,3598,Inactive,0,,,multisex inactive; multispecies inactive
+519,48413848,637564,Active,80,,,multisex active; multispecies active
+520,48413849,16556,Inactive,0,,,multisex inactive
+521,48413850,4101,Inactive,0,,,multisex inactive; multispecies inactive
+522,48413851,62361,Active,20,,,multisite active
+523,48413853,9556443,Active,50,,,multisite active; multisex active
+524,48413857,146461,Active,50,,,multisite active; multisex active
+525,48413858,3610,Inactive,0,,,multisex inactive; multispecies inactive
+526,48413859,66091,Inactive,0,,,multisex inactive
+527,48413860,,Inactive,0,,,multisex inactive
+528,48413861,9321,Active,100,,,multisite active; multisex active; multispecies active
+529,48413862,24842,Active,100,,,multisite active; multisex active; multispecies active
+530,48413863,93098,Active,70,,,multisite active; multispecies active
+531,48413864,4021704,Active,70,,,multisite active; multispecies active
+532,48413865,4373502,Active,70,,,multisite active; multispecies active
+533,48413868,90547,Active,30,,,multisex active
+534,48413869,31222,Active,100,,,multisite active; multisex active; multispecies active
+535,48413871,9385,Active,50,,,multisite active; multisex active
+536,48413872,3639,Inactive,0,,,multisex inactive; multispecies inactive
+537,48413873,5754,Inactive,0,,,multisex inactive
+538,48413875,785,Active,100,,,multisite active; multisex active; multispecies active
+539,48413876,7638,Inactive,0,,,multisex inactive
+540,48413878,5896,Active,100,,,multisite active; multisex active; multispecies active
+541,48413881,8512,Active,20,,,multisite active
+542,48413884,124536,Active,50,,,multisite active; multisex active
+543,48413885,83695,Active,100,,,multisite active; multisex active; multispecies active
+544,48413888,123019,Active,30,,,multisex active
+545,48413889,1923,Inactive,0,,,multisex inactive; multispecies inactive
+546,48413890,21268,Active,100,,,multisite active; multisex active; multispecies active
+547,48413892,30623,Active,70,,,multisite active; multispecies active
+548,48413893,134778,Active,80,,,multisex active; multispecies active
+549,48413894,5284401,Inactive,0,,,multisex inactive; multispecies inactive
+550,48413895,23681167,Inactive,0,,,multisex inactive
+551,48413897,802,Inactive,0,,,multisex inactive
+552,48413898,5284402,Active,30,,,multisex active
+553,48413900,21852,Active,100,,,multisite active; multisex active; multispecies active
+554,48413902,6374,Inactive,0,,,multisex inactive; multispecies inactive
+555,48413903,5284403,Inactive,0,,,multisex inactive
+556,48413904,53462,Active,100,,,multisite active; multisex active; multispecies active
+557,48413905,5284404,Active,20,,,multisite active
+558,48413907,5281734,Active,30,,,multisex active
+559,48413909,20240,Inactive,0,,,multisex inactive
+560,48413910,10958,Active,80,,,multisex active; multispecies active
+561,48413912,6561,Inactive,0,,,multisex inactive; multispecies inactive
+562,48413913,3763,Inactive,0,,,multisex inactive
+563,48413914,88735,Inactive,0,,,multisex inactive
+564,48413915,55690,Active,30,,,multisex active
+565,48413916,3767,Active,100,,,multisite active; multisex active; multispecies active
+566,48413917,15074,Inactive,0,,,multisex inactive
+567,48413918,5922,Inactive,0,,,multisex inactive; multispecies inactive
+568,48413919,5479610,Active,20,,,multisite active
+569,48413920,6544,Active,20,,,multisite active
+570,48413921,3690,Active,100,,,multisite active; multisex active; multispecies active
+571,48413922,6557,Active,100,,,multisite active; multisex active; multispecies active
+572,48413923,3776,Inactive,0,,,multisex inactive; multispecies inactive
+573,48413924,7574,Inactive,0,,,multisex inactive
+574,48413925,2728,Inactive,0,,,multisex inactive; multispecies inactive
+575,48413926,8393,Inactive,0,,,multisex inactive
+576,48413927,24685,Inactive,0,,,multisex inactive; multispecies inactive
+577,48413928,637796,Inactive,0,,,multisex inactive
+578,48413930,5284579,Inactive,0,,,multisex inactive
+579,48413931,5280863,Inactive,0,,,multisex inactive
+580,48413933,299,Active,80,,,multisex active; multispecies active
+581,48413935,3840,Active,30,,,multisex active
+582,48413936,6321388,Active,50,,,multisite active; multisex active
+583,48413938,16717614,Active,80,,,multisex active; multispecies active
+584,48413939,519623,Inactive,0,,,multisex inactive; multispecies inactive
+585,48413941,5284409,Inactive,0,,,multisex inactive; multispecies inactive
+586,48413943,9903,Inactive,0,,,multisex inactive; multispecies inactive
+587,48413944,,Inactive,0,,,multisex inactive; multispecies inactive
+588,48413945,30667,Inactive,0,,,multisex inactive
+589,48413946,39562,Inactive,0,,,multisex inactive
+590,48413947,54690031,Inactive,0,,,multisex inactive
+591,48413948,53232,Active,50,,,multisite active; multisex active
+592,48413949,55473,Active,30,,,multisex active
+593,48413950,6321389,Active,30,,,multisex active
+594,48413951,30840,Active,30,,,multisex active
+595,48413953,643991,Inactive,0,,,multisex inactive
+596,48413954,15415,Inactive,0,,,multisex inactive; multispecies inactive
+597,48413955,4004,Inactive,0,,,multisex inactive; multispecies inactive
+598,48413956,21954,Inactive,0,,,multisex inactive; multispecies inactive
+599,48413957,23665729,Active,100,,,multisite active; multisex active; multispecies active
+600,48413959,177577,Inactive,0,,,multisex inactive; multispecies inactive
+601,48413960,150762,Inactive,0,,,multisex inactive; multispecies inactive
+602,48413961,6251,Inactive,0,,,multisex inactive; multispecies inactive
+603,48413963,5284415,Active,100,,,multisite active; multisex active; multispecies active
+604,48413964,62274,Active,50,,,multisite active; multisex active
+605,48413965,62275,Active,100,,,multisite active; multisex active; multispecies active
+606,48413967,54677470,Inactive,0,,,multisex inactive
+607,48413968,460612,Active,100,,,multisite active; multisex active; multispecies active
+608,48413969,1254,Inactive,0,,,multisex inactive; multispecies inactive
+609,48413971,697993,Active,50,,,multisite active; multisex active
+610,48413972,9071,Inactive,0,,,multisex inactive
+611,48413974,667490,Inactive,0,,,multisex inactive
+612,48413978,6291,Inactive,0,,,multisex inactive
+613,48413980,31368,Inactive,0,,,multisex inactive; multispecies inactive
+614,48413981,21563,Inactive,0,,,multisex inactive
+615,48413982,10306,Inactive,0,,,multisex inactive
+616,48413983,8667,Active,30,,,multisex active
+617,48413985,1349907,Active,30,,,multisex active
+618,48413986,876,Inactive,0,,,multispecies inactive
+619,48413987,126941,Inactive,0,,,multisex inactive; multispecies inactive
+620,48413988,3036177,Inactive,0,,,multisex inactive
+621,48413990,22086,Active,50,,,multisite active; multisex active
+622,48413992,4115,Inactive,0,,,multisex inactive; multispecies inactive
+623,48413993,9015,Active,30,,,multisex active
+624,48413994,107202,Inactive,0,,,multisex inactive
+625,48413995,4114,Active,20,,,multisite active
+626,48413996,152014,Active,20,,,multisite active
+627,48413997,6323,Inactive,0,,,multisex inactive; multispecies inactive
+628,48413998,15413,Active,100,,,multisite active; multisex active; multispecies active
+629,48413999,11722,Active,30,,,multisex active
+630,48414000,80519,Inactive,0,,,multisex inactive
+631,48414001,7204,Inactive,0,,,multisex inactive; multispecies inactive
+632,48414002,30602,Active,100,,,multisite active; multisex active; multispecies active
+633,48414003,5284417,Active,20,,,multisite active
+634,48414006,12962,Active,100,,,multisite active; multisex active; multispecies active
+635,48414007,5284419,Inactive,0,,,multisex inactive
+636,48414010,6658,Inactive,0,,,multisex inactive; multispecies inactive
+637,48414011,4156,Active,20,,,multisite active
+638,48414012,9562060,Active,100,,,multisite active; multisex active; multispecies active
+639,48414013,31426,Active,100,,,multisite active; multisex active; multispecies active
+640,48414015,5284422,Active,30,,,multisex active
+641,48414016,44486,Active,50,,,multisite active; multisex active
+642,48414017,107919,Active,50,,,multisite active; multisex active
+643,48414021,4130,Inactive,0,,,multisex inactive; multispecies inactive
+644,48414022,13387,Active,30,,,multisex active
+645,48414023,67955,Inactive,0,,,multisex inactive
+646,48414024,102175,Inactive,0,,,multisex inactive
+647,48414026,9556442,Active,50,,,multisite active; multisex active
+648,48414027,9958,Active,30,,,multisex active
+649,48414029,38852,Inactive,0,,,multisex inactive; multispecies inactive
+650,48414030,156320,Inactive,0,,,multisex inactive
+651,48414031,7543,Active,100,,,multisite active; multisex active; multispecies active
+652,48414033,13283,Active,50,,,multisite active; multisex active
+653,48414034,6344,Active,100,,,multisite active; multisex active; multispecies active
+654,48414035,7567,Active,100,,,multisite active; multisex active; multispecies active
+655,48414036,8398,Inactive,0,,,multisex inactive
+656,48414037,26108,Active,100,,,multisite active; multisex active; multispecies active
+657,48414038,5324275,Active,50,,,multispecies active
+658,48414039,7127,Active,100,,,multisite active; multisex active; multispecies active
+659,48414042,6061,Active,100,,,multisite active; multisex active; multispecies active
+660,48414043,9323,Active,30,,,multisex active
+661,48414045,12749,Active,100,,,multisite active; multisex active; multispecies active
+662,48414046,7002,Inactive,0,,,multisex inactive
+663,48414047,7055,Inactive,0,,,multisex inactive
+664,48414048,421670,Active,30,,,multisex active
+665,48414049,104856,Active,20,,,multisite active
+666,48414050,47289,Active,20,,,multisite active
+667,48414052,135121,Active,50,,,multisite active; multisex active
+668,48414054,13543,Active,50,,,multisite active; multisex active
+669,48414055,9280,Active,30,,,multisex active
+670,48414056,7059,Inactive,0,,,multisex inactive
+671,48414057,11910,Inactive,0,,,multisex inactive
+672,48414058,12161,Inactive,0,,,multisex inactive
+673,48414060,22047,Inactive,0,,,multisex inactive
+674,48414061,5284484,Inactive,0,,,multisex inactive; multispecies inactive
+675,48414062,4173,Active,100,,,multisite active; multisex active; multispecies active
+676,48414063,9414,Inactive,0,,,multisex inactive; multispecies inactive
+677,48414064,7031,Active,100,,,multisite active; multisex active; multispecies active
+678,48414065,16945,Active,100,,,multisite active; multisex active; multispecies active
+679,48414067,5282381,Inactive,0,,,multisex inactive; multispecies inactive
+680,48414068,5746,Active,30,,,multisex active
+681,48414069,14802,Active,30,,,multisex active
+682,48414070,14039,Active,30,,,multisex active
+683,48414071,300,Inactive,0,,,multisex inactive; multispecies inactive
+684,48414073,8948,Inactive,0,,,multisex inactive; multispecies inactive
+685,48414075,23672344,Inactive,0,,,multisex inactive
+686,48414077,23672308,Inactive,0,,,multisex inactive; multispecies inactive
+687,48414078,23690498,Inactive,0,,,multisex inactive
+688,48414080,9595286,Active,20,,,multisite active
+689,48414082,19592,Active,50,,,multisite active; multisex active
+690,48414083,4421,Active,50,,,multisite active; multisex active
+691,48414084,931,Active,100,,,multisite active; multisex active; multispecies active
+692,48414085,6861,Inactive,0,,,multisex inactive
+693,48414086,6862,Inactive,0,,,multisex inactive
+694,48414087,16720,Active,100,,,multisite active; multisex active; multispecies active
+695,48414088,15106,Inactive,0,,,multisex inactive; multispecies inactive
+696,48414089,7142,Inactive,0,,,multisex inactive
+697,48414090,736366,Inactive,0,,,multisex inactive
+698,48414092,7057,Active,100,,,multisite active; multisex active; multispecies active
+699,48414093,6670,Inactive,0,,,multisex inactive
+700,48414094,71157,Inactive,0,,,multisex inactive; multispecies inactive
+701,48414095,,Inactive,0,,,multisex inactive
+702,48414096,935,Inactive,0,,,multisex inactive
+703,48414097,9756,Inactive,0,,,multisex inactive
+704,48414098,4523766,Inactive,0,,,multisex inactive
+705,48414099,5284429,Inactive,0,,,multisex inactive; multispecies inactive
+706,48414100,936,Inactive,0,,,multisex inactive
+707,48414101,89594,Inactive,0,,,multisex inactive
+708,48414102,5284430,Inactive,0,,,multisex inactive
+709,48414103,938,Inactive,0,,,multisex inactive
+710,48414104,11112,Active,30,,,multisex active
+711,48414105,,Inactive,0,,,multisex inactive
+712,48414107,8776,Active,100,,,multisite active; multisex active; multispecies active
+713,48414108,24268,Inactive,0,,,multisex inactive
+714,48414110,8758,Active,100,,,multisite active; multisex active; multispecies active
+715,48414111,29194,Active,50,,,multisite active; multisex active
+716,48414112,23668193,Active,50,,,multisite active; multisex active
+717,48414114,7447,Active,100,,,multisite active; multisex active; multispecies active
+718,48414115,5447130,Active,70,,,multisite active; multispecies active
+719,48414118,156324,Active,100,,,multisite active; multisex active; multispecies active
+720,48414120,118916,Active,20,,,multisite active
+721,48414121,17405,Active,70,,,multisite active; multispecies active
+722,48414122,107987,Active,20,,,multisite active
+723,48414123,10753,Active,100,,,multisite active; multisex active; multispecies active
+724,48414124,32486,Active,100,,,multisite active; multisex active; multispecies active
+725,48414126,5284432,Active,50,,,multispecies active
+726,48414127,5104,Inactive,0,,,multisex inactive; multispecies inactive
+727,48414129,5111791,Inactive,0,,,multisex inactive; multispecies inactive
+728,48414130,7444,Active,50,,,multisite active; multisex active
+729,48414131,11769,Active,100,,,multisite active; multisex active; multispecies active
+730,48414132,7475,Inactive,0,,,multisex inactive; multispecies inactive
+731,48414133,7048,Active,100,,,multisite active; multisex active; multispecies active
+732,48414134,12076,Inactive,0,,,multisex inactive; multispecies inactive
+733,48414135,7416,Active,100,,,multisite active; multisex active; multispecies active
+734,48414136,7195,Active,30,,,multisex active
+735,48414140,6587,Inactive,0,,,multisex inactive
+736,48414141,15787,Active,100,,,multisite active; multisex active; multispecies active
+737,48414142,11831,Active,20,,,multisite active
+738,48414143,6604200,Active,100,,,multisite active; multisex active; multispecies active
+739,48414144,9568055,Active,20,,,multisite active
+740,48414148,6375,Active,100,,,multisite active; multisex active; multispecies active
+741,48414149,6849,Inactive,0,,,multisex inactive; multispecies inactive
+742,48414151,7903,Inactive,0,,,multisex inactive
+743,48414152,398,Inactive,0,,,multisex inactive
+744,48414153,1678,Inactive,0,,,multisex inactive; multispecies inactive
+745,48414154,21694,Active,20,,,multisite active
+746,48414155,11945,Inactive,0,,,multisex inactive
+747,48414156,11830,Active,30,,,multisex active
+748,48414158,54990,Active,50,,,multisite active; multisex active
+749,48414159,124937,Inactive,0,,,multisex inactive
+750,48414160,85598,Active,30,,,multisex active
+751,48414161,150285,Active,70,,,multisite active; multispecies active
+752,48414162,3792964,Active,70,,,multisite active; multispecies active
+753,48414165,124537,Active,50,,,multisite active; multisex active
+754,48414167,124538,Active,30,,,multisex active
+755,48414168,135654,Active,20,,,multisite active
+756,48414171,41320,Active,50,,,multisite active; multisex active
+757,48414174,83271,Active,20,,,multisite active
+758,48414175,115083,Active,20,,,multisite active
+759,48414176,53394,Active,20,,,multisite active
+760,48414177,12699,Active,70,,,multisite active; multispecies active
+761,48414178,148247,Active,20,,,multisite active
+762,48414179,3794522,Active,70,,,multisite active; multispecies active
+763,48414181,41470,Active,20,,,multisite active
+764,48414182,54806,Active,20,,,multisite active
+765,48414184,150692,Active,100,,,multisite active; multisex active; multispecies active
+766,48414185,137413,Active,20,,,multisite active
+767,48414186,124480,Active,20,,,multisite active
+768,48414187,124481,Active,70,,,multisite active; multispecies active
+769,48414188,124479,Active,20,,,multisite active
+770,48414189,46335,Active,20,,,multisite active
+771,48414190,14335,Active,30,,,multisex active
+772,48414192,40828,Active,50,,,multisite active; multisex active
+773,48414193,43371,Active,50,,,multisite active; multisex active
+774,48414194,12267,Inactive,0,,,multisex inactive
+775,48414195,40094,Inactive,0,,,multisex inactive
+776,48414196,52445,Inactive,0,,,multisex inactive; multispecies inactive
+777,48414197,13542,Active,70,,,multisite active; multispecies active
+778,48414198,14223,Active,50,,,multisite active; multisex active
+779,48414199,5921,Active,100,,,multisite active; multisex active; multispecies active
+780,48414200,6124,Active,100,,,multisite active; multisex active; multispecies active
+781,48414201,6838,Active,30,,,multisex active
+782,48414202,9074,Active,50,,,multispecies active
+783,48414203,12130,Active,70,,,multisite active; multispecies active
+784,48414205,38523,Active,30,,,multisex active
+785,48414206,28638,Active,20,,,multisite active
+786,48414207,25418,Active,20,,,multisite active
+787,48414208,11977,Active,20,,,multisite active
+788,48414210,30360,Active,20,,,multisite active
+789,48414211,13613,Active,50,,,multisite active; multisex active
+790,48414212,93239,Active,50,,,multisite active; multisex active
+791,48414213,61873,Inactive,0,,,multisex inactive
+792,48414214,32784,Inactive,0,,,multisex inactive
+793,48414216,128823,Active,70,,,multisite active; multispecies active
+794,48414217,33646,Active,20,,,multisite active
+795,48414218,125833,Active,50,,,multisite active; multisex active
+796,48414219,107719,Active,50,,,multisite active; multisex active
+797,48414220,104910,Active,50,,,multisite active; multisex active
+798,48414221,47919,Active,50,,,multisite active; multisex active
+799,48414225,11957,Active,30,,,multisex active
+800,48414226,41474,Inactive,0,,,multisex inactive
+801,48414227,129276,Active,20,,,multisite active
+802,48414228,6046,Active,100,,,multisite active; multisex active; multispecies active
+803,48414229,27919,Active,100,,,multisite active; multisex active; multispecies active
+804,48414230,127579,Active,50,,,multisite active; multisex active
+805,48414231,20614,Inactive,0,,,multisex inactive
+806,48414232,21845,Active,50,,,multisite active; multisex active
+807,48414233,7526,Active,100,,,multisite active; multisex active; multispecies active
+808,48414234,10419304,Inactive,0,,,multisex inactive
+809,48414235,13591,Active,100,,,multisite active; multisex active; multispecies active
+810,48414236,54779,Active,20,,,multisite active
+811,48414237,33535,Active,50,,,multisite active; multisex active
+812,48414238,11909,Active,20,,,multisite active
+813,48414239,6944,Active,100,,,multisite active; multisex active; multispecies active
+814,48414241,948,Inactive,0,,,multisex inactive
+815,48414243,34004,Active,30,,,multisex active
+816,48414244,6231,Inactive,0,,,multisex inactive
+817,48414246,5832,Active,70,,,multisite active; multispecies active
+818,48414247,7187,Inactive,0,,,multispecies inactive
+819,48414248,442530,Active,100,,,multisite active; multisex active; multispecies active
+820,48414249,34466,Inactive,0,,,multisex inactive; multispecies inactive
+821,48414252,23665730,Inactive,0,,,multisex inactive
+822,48414253,,Inactive,0,,,multisex inactive; multispecies inactive
+823,48414254,47318,Inactive,0,,,multisex inactive
+824,48414255,4594,Active,30,,,multisex active
+825,48414257,9566064,Inactive,0,,,multisex inactive; multispecies inactive
+826,48414259,5282164,Inactive,0,,,multisex inactive; multispecies inactive
+827,48414260,132303,Active,30,,,multisex active
+828,48414262,9595287,Inactive,0,,,multisex inactive; multispecies inactive
+829,48414263,4616,Active,50,,,multisite active; multisex active
+830,48414264,18355,Active,20,,,multisite active
+831,48414266,135720,Active,30,,,multisex active
+832,48414267,119557,Active,30,,,multisex active
+833,48414269,71172,Inactive,0,,,multisex inactive; multispecies inactive
+834,48414270,7579,Active,100,,,multisite active; multisex active; multispecies active
+835,48414271,83700,Active,50,,,multisite active; multisex active
+836,48414272,7619,Inactive,0,,,multisex inactive
+837,48414273,5281034,Active,20,,,multisite active
+838,48414274,54680782,Inactive,0,,,multisex inactive; multispecies inactive
+839,48414276,119153,Inactive,0,,,multisex inactive
+840,48414277,991,Inactive,0,,,multisex inactive; multispecies inactive
+841,48414279,23676814,Inactive,0,,,multisex inactive; multispecies inactive
+842,48414280,15767,Active,70,,,multisite active; multispecies active
+843,48414281,6419,Active,30,,,multisex active
+844,48414283,992,Active,20,,,multisite active
+845,48414284,992,Active,50,,,multisite active; multisex active
+846,48414285,992,Active,100,,,multisite active; multisex active; multispecies active
+847,48414286,6518,Inactive,0,,,multisex inactive; multispecies inactive
+848,48414287,9570634,Active,50,,,multisite active; multisex active
+849,48414289,5284438,Active,20,,,multisite active
+850,48414291,5284439,Inactive,0,,,multisex inactive
+851,48414292,5284440,Active,50,,,multisite active; multisex active
+852,48414293,4754,Active,100,,,multisite active; multisex active; multispecies active
+853,48414294,2206,Active,20,,,multisite active
+854,48414295,8691,Active,100,,,multisite active; multisex active; multispecies active
+855,48414296,266461,Active,100,,,multisite active; multisex active; multispecies active
+856,48414298,13266,Inactive,0,,,multisex inactive; multispecies inactive
+857,48414299,4763,Active,30,,,multisex active
+858,48414300,23674889,Active,80,,,multisex active; multispecies active
+859,48414301,996,Inactive,0,,,multisex inactive; multispecies inactive
+860,48414302,4764,Active,100,,,multisite active; multisex active; multispecies active
+861,48414303,7108,Inactive,0,,,multisex inactive
+862,48414304,5284441,Active,80,,,multisex active; multispecies active
+863,48414306,7673,Inactive,0,,,multisex inactive
+864,48414307,4021,Inactive,0,,,multisex inactive; multispecies inactive
+865,48414308,8679,Inactive,0,,,multisex inactive; multispecies inactive
+866,48414309,75146,Inactive,0,,,multisex inactive; multispecies inactive
+867,48414310,3331,Active,100,,,multisite active; multisex active; multispecies active
+868,48414311,5284442,Inactive,0,,,multisex inactive; multispecies inactive
+869,48414312,676454,Inactive,0,,,multisex inactive; multispecies inactive
+870,48414313,5858445,Active,30,,,multisex active
+871,48414314,4781,Active,100,,,multisite active; multisex active; multispecies active
+872,48414315,7935,Inactive,0,,,multisex inactive
+873,48414316,7814,Inactive,0,,,multisex inactive
+874,48414317,10941,Inactive,0,,,multisex inactive; multispecies inactive
+875,48414318,11990,Active,80,,,multisex active; multispecies active
+876,48414319,12205,Inactive,0,,,multisex inactive; multispecies inactive
+877,48414320,5284443,Inactive,0,,,multisex inactive; multispecies inactive
+878,48414322,61100,Active,20,,,multisite active
+879,48414323,31217,Active,30,,,multisex active
+880,48414326,60962,Active,30,,,multisex active
+881,48414327,5284445,Inactive,0,,,multisex inactive
+882,48414328,16682730,Inactive,0,,,multisex inactive
+883,48414330,7103,Inactive,0,,,multisex inactive
+884,48414331,23675735,Active,50,,,multisite active; multisex active
+885,48414333,5284446,Active,100,,,multisite active; multisex active; multispecies active
+886,48414335,3032604,Inactive,0,,,multisex inactive
+887,48414336,24404,Inactive,0,,,multisex inactive
+888,48414337,6956,Inactive,0,,,multisex inactive; multispecies inactive
+889,48414338,6811,Inactive,0,,,multisex inactive; multispecies inactive
+890,48414339,15965,Inactive,0,,,multisex inactive; multispecies inactive
+891,48414340,151324,Inactive,0,,,multisex inactive
+892,48414341,5910,Inactive,0,,,multisex inactive
+893,48414342,5284447,Inactive,0,,,multisex inactive
+894,48414343,4837,Inactive,0,,,multisex inactive
+895,48414344,8082,Inactive,0,,,multisex inactive
+896,48414345,5794,Active,80,,,multisex active; multispecies active
+897,48414346,5794,Inactive,0,,,multisex inactive
+898,48414348,65501,Inactive,0,,,multisex inactive; multispecies inactive
+899,48414350,16059,Active,30,,,multisex active
+900,48414351,,Inactive,0,,,multisex inactive; multispecies inactive
+901,48414352,42948,Active,80,,,multisex active; multispecies active
+902,48414354,,Inactive,0,,,multisex inactive
+903,48414355,24773,Inactive,0,,,multispecies inactive
+904,48414356,5284448,Inactive,0,,,multisex inactive; multispecies inactive
+905,48414357,24772,Inactive,0,,,multispecies inactive
+906,48414358,516893,Active,30,,,multisex active
+907,48414359,4873,Inactive,0,,,multisex inactive
+908,48414360,4875,Active,30,,,multisex active
+909,48414361,4883,Inactive,0,,,multisex inactive; multispecies inactive
+910,48414362,11979774,Inactive,0,,,multisex inactive
+911,48414363,4890,Inactive,0,,,multisex inactive; multispecies inactive
+912,48414364,4891,Inactive,0,,,multisex inactive; multispecies inactive
+913,48414367,5865,Inactive,0,,,multisex inactive
+914,48414368,23676225,Inactive,0,,,multisex inactive
+915,48414369,176173,Inactive,0,,,multisex inactive
+916,48414370,4909,Active,50,,,multisite active; multisex active
+917,48414373,9703,Active,100,,,multisite active; multisex active; multispecies active
+918,48414375,6014,Inactive,0,,,multisex inactive; multispecies inactive
+919,48414376,4930,Inactive,0,,,multisex inactive
+920,48414377,60975,Inactive,0,,,multisex inactive
+921,48414378,14264,Active,50,,,multisite active; multisex active
+922,48414379,4937,Inactive,0,,,multisex inactive
+923,48414380,2365,Active,80,,,multisex active; multispecies active
+924,48414381,62882,Inactive,0,,,multisex inactive; multispecies inactive
+925,48414382,14215,Inactive,0,,,multisex inactive
+926,48414383,53657,Active,50,,,multisite active; multisex active
+927,48414384,4947,Inactive,0,,,multisex inactive; multispecies inactive
+928,48414385,6750,Inactive,0,,,multisex inactive
+929,48414387,13157,Active,30,,,multisex active
+930,48414388,8252,Inactive,0,,,multisex inactive; multispecies inactive
+931,48414389,1030,Inactive,0,,,multisex inactive
+932,48414390,92629,Active,30,,,multisex active
+933,48414391,6378,Active,100,,,multisite active; multisex active; multispecies active
+934,48414392,5284450,Active,30,,,multisex active
+935,48414393,657298,Active,100,,,multisite active; multisex active; multispecies active
+936,48414394,31508,Inactive,0,,,multisex inactive
+937,48414399,1046,Inactive,0,,,multisex inactive; multispecies inactive
+938,48414400,1049,Active,100,,,multisite active; multisex active; multispecies active
+939,48414401,5284451,Active,30,,,multisex active
+940,48414402,4993,Inactive,0,,,multisex inactive; multispecies inactive
+941,48414403,5280343,Active,50,,,multisite active; multisex active
+942,48414404,5284452,Inactive,0,,,multisex inactive; multispecies inactive
+943,48414405,,Inactive,0,,,multisex inactive; multispecies inactive
+944,48414406,54891,Inactive,0,,,multisex inactive; multispecies inactive
+945,48414408,107999,Inactive,0,,,multisex inactive; multispecies inactive
+946,48414409,5360191,Active,50,,,multisite active; multisex active
+947,48414410,5359894,Inactive,0,,,multisex inactive; multispecies inactive
+948,48414411,5798639,Active,100,,,multisite active; multisex active; multispecies active
+949,48414412,6508074,Inactive,0,,,multisex inactive; multispecies inactive
+950,48414413,5359941,Active,80,,,multisex active; multispecies active
+951,48414414,9570201,Active,20,,,multisite active
+952,48414415,23690499,Inactive,0,,,multisex inactive
+953,48414416,5359885,Active,30,,,multisex active
+954,48414418,27872,Inactive,0,,,multisex inactive; multispecies inactive
+955,48414420,62500,Inactive,0,,,multisex inactive
+956,48414421,3465817,Inactive,0,,,multisex inactive; multispecies inactive
+957,48414422,5770,Active,100,,,multisite active; multisex active; multispecies active
+958,48414423,5054,Inactive,0,,,multisex inactive; multispecies inactive
+959,48414424,444795,Inactive,0,,,multisex inactive; multispecies inactive
+960,48414425,638034,Active,30,,,multisex active
+961,48414426,5280531,Inactive,0,,,multispecies inactive
+962,48414428,235227,Inactive,0,,,multisex inactive; multispecies inactive
+963,48414429,5281744,Active,100,,,multisite active; multisex active; multispecies active
+964,48414431,33474,Active,30,,,multisex active
+965,48414432,12447,Inactive,0,,,multisex inactive; multispecies inactive
+966,48414433,11292,Active,100,,,multisite active; multisex active; multispecies active
+967,48414434,6758,Inactive,0,,,multisex inactive; multispecies inactive
+968,48414435,5284453,Inactive,0,,,multisex inactive
+969,48414436,5280805,Inactive,0,,,multisex inactive; multispecies inactive
+970,48414437,5143,Inactive,0,,,multisex inactive; multispecies inactive
+971,48414440,5144,Active,80,,,multisex active; multispecies active
+972,48414442,5359476,Active,100,,,multisite active; multisex active; multispecies active
+973,48414444,24860541,Inactive,0,,,multisex inactive; multispecies inactive
+974,48414448,8951,Inactive,0,,,multisex inactive
+975,48414450,24011,Active,100,,,multisite active; multisex active; multispecies active
+976,48414452,63009,Inactive,0,,,multisex inactive; multispecies inactive
+977,48414453,68289,Active,80,,,multisex active; multispecies active
+978,48414454,5216,Inactive,0,,,multisex inactive
+979,48414455,516892,Inactive,0,,,multispecies inactive
+980,48414456,22882,Inactive,0,,,multisex inactive
+981,48414457,5234,Inactive,0,,,multisex inactive; multispecies inactive
+982,48414458,23668197,Inactive,0,,,multisex inactive; multispecies inactive
+983,48414459,9875143,Inactive,0,,,multisex inactive
+984,48414460,517546,Inactive,0,,,multisex inactive; multispecies inactive
+985,48414461,23665760,Inactive,0,,,multisex inactive; multispecies inactive
+986,48414462,16133893,Inactive,0,,,multisex inactive
+987,48414463,643460,Inactive,0,,,multisex inactive; multispecies inactive
+988,48414464,66245,Inactive,0,,,multisex inactive; multispecies inactive
+989,48414465,,Inactive,0,,,multisex inactive
+990,48414466,5284457,Active,100,,,multisite active; multisex active; multispecies active
+991,48414467,442089,Inactive,0,,,multisex inactive
+992,48414468,,Inactive,0,,,multisex inactive; multispecies inactive
+993,48414469,29327,Active,100,,,multisite active; multisex active; multispecies active
+994,48414470,22833294,Active,20,,,multisite active
+995,48414471,7501,Active,100,,,multisite active; multisex active; multispecies active
+996,48414472,5284459,Inactive,0,,,multisex inactive; multispecies inactive
+997,48414473,7276,Active,80,,,multisex active; multispecies active
+998,48414474,7922,Inactive,0,,,multisex inactive; multispecies inactive
+999,48414475,71485,Inactive,0,,,multisex inactive
+1000,48414476,5988,Inactive,0,,,multisex inactive
+1001,48414477,31339,Inactive,0,,,multisex inactive; multispecies inactive
+1002,48414478,7216,Active,100,,,multisite active; multisex active; multispecies active
+1003,48414479,5327,Active,30,,,multisex active
+1004,48414481,5344,Inactive,0,,,multisex inactive; multispecies inactive
+1005,48414482,28019,Inactive,0,,,multisex inactive
+1006,48414483,6498,Inactive,0,,,multisex inactive; multispecies inactive
+1007,48414486,5362,Inactive,0,,,multisex inactive
+1008,48414487,5284460,Active,20,,,multisite active
+1009,48414488,6321400,Active,20,,,multisite active
+1010,48414489,11289,Inactive,0,,,multisex inactive
+1011,48414490,656609,Inactive,0,,,multisex inactive; multispecies inactive
+1012,48414491,2733525,Active,100,,,multisite active; multisex active; multispecies active
+1013,48414492,,Inactive,0,,,multisex inactive
+1014,48414493,,Inactive,0,,,multisex inactive; multispecies inactive
+1015,48414494,1123,Inactive,0,,,multisex inactive
+1016,48414495,5386,Inactive,0,,,multisex inactive; multispecies inactive
+1017,48414496,9271,Inactive,0,,,multisex inactive
+1018,48414497,24726,Active,100,,,multisite active; multisex active; multispecies active
+1019,48414498,24726,Active,70,,,multisite active; multispecies active
+1020,48414499,5391,Inactive,0,,,multisex inactive
+1021,48414501,23892,Active,70,,,multisite active; multispecies active
+1022,48414502,17107,Inactive,0,,,multisex inactive; multispecies inactive
+1023,48414503,27465,Inactive,0,,,multisex inactive; multispecies inactive
+1024,48414504,15625,Active,100,,,multisite active; multisex active; multispecies active
+1025,48414505,8305,Inactive,0,,,multisex inactive
+1026,48414506,12418,Active,30,,,multisex active
+1027,48414507,6591,Active,30,,,multisex active
+1028,48414508,31373,Active,100,,,multisite active; multisex active; multispecies active
+1029,48414510,54704426,Inactive,0,,,multisex inactive; multispecies inactive
+1030,48414511,3117,Inactive,0,,,multisex inactive; multispecies inactive
+1031,48414514,8301,Active,100,,,multisite active; multisex active; multispecies active
+1032,48414516,16078,Inactive,0,,,multisex inactive; multispecies inactive
+1033,48414517,8028,Active,100,,,multisite active; multisex active; multispecies active
+1034,48414519,31298,Inactive,0,,,multisex inactive; multispecies inactive
+1035,48414520,41478,Inactive,0,,,multisex inactive; multispecies inactive
+1036,48414521,5455,Inactive,0,,,multisex inactive; multispecies inactive
+1037,48414522,7347,Inactive,0,,,multisex inactive
+1038,48414523,10509,Active,80,,,multisex active; multispecies active
+1039,48414524,7066,Inactive,0,,,multisex inactive
+1040,48414525,2153,Inactive,0,,,multisex inactive; multispecies inactive
+1041,48414526,5430,Inactive,0,,,multisex inactive; multispecies inactive
+1042,48414527,27200,Inactive,0,,,multisex inactive
+1043,48414528,5453,Active,100,,,multisite active; multisex active; multispecies active
+1044,48414529,2723949,Active,80,,,multisex active; multispecies active
+1045,48414530,7308,Inactive,0,,,multisex inactive; multispecies inactive
+1046,48414531,2406,Inactive,0,,,multisex inactive
+1047,48414532,516871,Inactive,0,,,multisex inactive
+1048,48414533,8765,Active,100,,,multisite active; multisex active; multispecies active
+1049,48414535,2723789,Inactive,0,,,multisex inactive; multispecies inactive
+1050,48414536,1269845,Active,100,,,multisite active; multisex active; multispecies active
+1051,48414538,5284464,Inactive,0,,,multisex inactive; multispecies inactive
+1052,48414539,5284465,Inactive,0,,,multisex inactive; multispecies inactive
+1053,48414540,5284466,Inactive,0,,,multisex inactive; multispecies inactive
+1054,48414541,26042,Inactive,0,,,multisex inactive; multispecies inactive
+1055,48414542,5284467,Inactive,0,,,multisex inactive
+1056,48414543,5284468,Inactive,0,,,multisex inactive
+1057,48414545,2117,Inactive,0,,,multisex inactive
+1058,48414547,5503,Inactive,0,,,multisex inactive; multispecies inactive
+1059,48414548,5505,Inactive,0,,,multisex inactive; multispecies inactive
+1060,48414549,1140,Active,50,,,multisite active; multisex active
+1061,48414550,11443,Active,100,,,multisite active; multisex active; multispecies active
+1062,48414553,12484,Active,100,,,multisite active; multisex active; multispecies active
+1063,48414554,10891,Active,30,,,multisex active
+1064,48414556,3005572,Inactive,0,,,multisex inactive
+1065,48414557,5284469,Active,30,,,multisex active
+1066,48414558,,Inactive,0,,,multisex inactive
+1067,48414562,5546,Active,30,,,multisex active
+1068,48414563,5558,Active,30,,,multisex active
+1069,48414564,31357,Active,100,,,multisite active; multisex active; multispecies active
+1070,48414566,22875,Inactive,0,,,multisex inactive
+1071,48414567,6428,Inactive,0,,,multisex inactive
+1072,48414568,6421,Active,30,,,multisex active
+1073,48414569,12471,Active,20,,,multisite active
+1074,48414570,6574,Active,50,,,multisite active; multisex active
+1075,48414571,6278,Inactive,0,,,multisex inactive; multispecies inactive
+1076,48414572,6575,Active,100,,,multisite active; multisex active; multispecies active
+1077,48414573,6575,Active,30,,,multisex active
+1078,48414574,6389,Inactive,0,,,multisex inactive; multispecies inactive
+1079,48414575,8607,Active,50,,,multisite active; multisex active
+1080,48414576,6914,Active,100,,,multisite active; multisex active; multispecies active
+1081,48414577,7158,Inactive,0,,,multisex inactive
+1082,48414578,1480,Inactive,0,,,multisex inactive; multispecies inactive
+1083,48414580,7285,Active,100,,,multisite active; multisex active; multispecies active
+1084,48414581,6529,Inactive,0,,,multisex inactive; multispecies inactive
+1085,48414582,7618,Active,30,,,multisex active
+1086,48414584,39078,Active,70,,,multisite active; multispecies active
+1087,48414585,5569,Active,20,,,multisite active
+1088,48414587,2449,Inactive,0,,,multisex inactive
+1089,48414588,8717,Active,100,,,multisite active; multisex active; multispecies active
+1090,48414589,5284470,Active,100,,,multisite active; multisex active; multispecies active
+1091,48414590,5284471,Active,100,,,multisite active; multisex active; multispecies active
+1092,48414595,62329,Active,50,,,multisite active; multisex active
+1093,48414596,7434,Inactive,0,,,multisex inactive
+1094,48414597,4510,Active,50,,,multisite active; multisex active
+1095,48414598,16682804,Inactive,0,,,multisex inactive
+1096,48414599,6327657,Inactive,0,,,multisex inactive; multispecies inactive
+1097,48414600,5284472,Inactive,0,,,multisex inactive; multispecies inactive
+1098,48414601,8295,Active,100,,,multisite active; multisex active; multispecies active
+1099,48414603,31356,Active,100,,,multisite active; multisex active; multispecies active
+1100,48414604,26177,Active,50,,,multisite active; multisex active
+1101,48414608,5284473,Active,80,,,multisex active; multispecies active
+1102,48414609,5284475,Active,100,,,multisite active; multisex active; multispecies active
+1103,48414611,6305,Inactive,0,,,multisex inactive; multispecies inactive
+1104,48414612,26052,Inactive,0,,,multisex inactive
+1105,48414614,969516,Inactive,0,,,multisex inactive; multispecies inactive
+1106,48414615,5284477,Inactive,0,,,multisex inactive
+1107,48414616,1174,Active,80,,,multisex active; multispecies active
+1108,48414617,5639,Inactive,0,,,multisex inactive
+1109,48414618,1176,Inactive,0,,,multisex inactive; multispecies inactive
+1110,48414619,5641,Active,100,,,multisite active; multisex active; multispecies active
+1111,48414620,34007,Inactive,0,,,multisex inactive; multispecies inactive
+1112,48414621,5455,Inactive,0,,,multisex inactive
+1113,48414623,7904,Active,100,,,multisite active; multisex active; multispecies active
+1114,48414624,11641,Active,50,,,multisite active; multisex active
+1115,48414625,27492,Active,50,,,multisite active; multisex active
+1116,48414626,6338,Active,100,,,multisite active; multisex active; multispecies active
+1117,48414627,6339,Active,100,,,multisite active; multisex active; multispecies active
+1118,48414628,7529,Inactive,0,,,multisex inactive; multispecies inactive
+1119,48414630,6366,Active,50,,,multisite active; multisex active
+1120,48414631,6369,Inactive,0,,,multisex inactive
+1121,48414632,6917,Active,50,,,multisite active; multisex active
+1122,48414633,5284479,Active,20,,,multisite active
+1123,48414634,444020,Inactive,0,,,multisex inactive; multispecies inactive
+1124,48414635,154437,Inactive,0,,,multisex inactive; multispecies inactive
+1125,48414636,,Inactive,0,,,multisex inactive
+1126,48414637,146255,Inactive,0,,,multisex inactive
+1127,48414639,7929,Active,50,,,multisite active; multisex active
+1128,48414640,7929,Inactive,0,,,multisex inactive; multispecies inactive
+1129,48414642,94546,Active,100,,,multisite active; multisex active; multispecies active
+1130,48414643,5359815,Active,80,,,multisex active; multispecies active
+1131,48414644,186342,Inactive,0,,,multisex inactive; multispecies inactive
+1132,48414645,22288,Inactive,0,,,multispecies inactive
+1133,48414646,21733,Inactive,0,,,multispecies inactive
+1134,48414648,5359657,Inactive,0,,,multisex inactive; multispecies inactive
+1135,48414649,5359810,Inactive,0,,,multisex inactive; multispecies inactive
+1136,48414650,5281233,Inactive,0,,,multisex inactive
+1137,48414651,62158,Inactive,0,,,multisex inactive; multispecies inactive
+1138,48414652,24860542,Inactive,0,,,multisex inactive
+1139,48414653,5281576,Active,50,,,multisite active; multisex active
+1140,48414655,5284483,Inactive,0,,,multisex inactive
+1141,48414656,26633,Inactive,0,,,multisex inactive
+1142,48414657,8722,Active,20,,,multisite active
+1143,48414660,5284485,Inactive,0,,,multisex inactive
+1144,48414662,146842,Active,50,,,multisite active; multisex active
+1145,48414663,15081,Active,50,,,multisite active; multisex active
+1146,48414665,12001,Active,20,,,multisite active
+1147,48414666,114957,Active,50,,,multisite active; multisex active
+1148,48414667,96395,Active,50,,,multisite active; multisex active
+1149,48414669,4343483,Inactive,0,,,multisex inactive
+1150,48414670,9352,Inactive,0,,,multispecies inactive
+1151,48414671,31703,Inactive,0,,,multispecies inactive
+1152,48414672,5459896,Active,70,,,multisite active; multispecies active
diff --git a/data/carcinogenicity.csv b/data/carcinogenicity.csv
new file mode 100644
index 0000000..10199d5
--- /dev/null
+++ b/data/carcinogenicity.csv
@@ -0,0 +1,1153 @@
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+C1CN(CCC1NS(=O)(=O)C2=CNN=C2)C3=NC4=CC=CC=C4S3,Active
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+CC(C)S(=O)(=O)NC1CCN(CC1)C2=NC3=CC=CC=C3S2,Active
+C1CCN(CC1)S(=O)(=O)NC2CCN(CC2)C3=NC4=CC=CC=C4S3,Inactive
+CC1CCN(CC1)S(=O)(=O)NC2CCN(CC2)C3=NC4=CC=CC=C4S3,Inactive
+CC1CCCN(C1)S(=O)(=O)NC2CCN(CC2)C3=NC4=CC=CC=C4S3,Inactive
+CN1C=NC(=C1Cl)S(=O)(=O)NC2CCN(CC2)C3=NC4=CC=CC=C4S3,Active
+CC1CCCCN1S(=O)(=O)NC2CCN(CC2)C3=NC4=CC=CC=C4S3,Active
+CCCN(CCC)S(=O)(=O)NC1CCN(CC1)C2=NC3=CC=CC=C3S2,Inactive
+C1CN(CCC1NS(=O)(=O)CCC2=CC=CC=C2)C3=NC4=CC=CC=C4S3,Active
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+C1CN(CCC1NS(=O)(=O)CC2=CC=CC=C2)C3=NC4=CC=CC=C4S3,Active
+C1CCCN(CC1)S(=O)(=O)NC2CCN(CC2)C3=NC4=CC=CC=C4S3,Active
+C1CN(CCC1NS(=O)(=O)N2CCOCC2)C3=NC4=CC=CC=C4S3,Inactive
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+C1CN(CCC1NS(=O)(=O)C2=CC=C(C=C2)Cl)C3=NC4=CC=CC=C4S3,Inactive
+C1CN(CCC1NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])C3=NC4=CC=CC=C4S3,Active
+COC1=CC=C(C=C1)S(=O)(=O)NC2CCN(CC2)C3=NC4=CC=CC=C4S3,Inactive
+CC1=CC=C(C=C1)S(=O)(=O)NC2CCN(CC2)C3=NC4=CC=CC=C4S3,Active
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+C1CN(CCC1NS(=O)(=O)C2=CC=CC(=C2)F)C3=NC4=CC=CC=C4S3,Active
+C1CN(CCC1NS(=O)(=O)C2=CC(=C(C=C2)F)F)C3=NC4=CC=CC=C4S3,Active
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+C1CN(CCC1NS(=O)(=O)C=CC2=CC=CC=C2)C3=NC4=CC=CC=C4S3,Inactive
+C1CN(CCC1NS(=O)(=O)C2=CC=CC=C2F)C3=NC4=CC=CC=C4S3,Active
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+CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC2CCN(CC2)C3=NC4=CC=CC=C4S3,Active
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+C1CN(CCC1NS(=O)(=O)C2=CC=CC=C2Cl)C3=NC4=CC=CC=C4S3,Active
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+CCN(CC)CCCC(C)NC(=O)CCNC1=CC=CC=C1[N+](=O)[O-],Active
+CCN(CC)CCCC(C)NC(=O)C1=CC(=NC2=C1C(=NN2C)C)C3CC3,Active
+CCN(CC)CCCC(C)NC(=O)C1=CC=C(C=C1)NS(=O)(=O)C,Inactive
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+CCN(CC)CCCC(C)NC(=O)C1=C(N=C2C=C(C=CC2=C1)OC)C,Active
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+CCN(CC)CCCC(C)NC(=O)C1=NC=CN=C1N,Active
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+CCNS(=O)(=O)C1=CC=C(C=C1)C(=O)NC(C)CCCN(CC)CC,Active
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+CCN(CC)CCCC(C)NC(=O)CN1C(=O)COC2=C1C=C(C=C2)[N+](=O)[O-],Active
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+CCN(CC)CCCC(C)NC(=O)CNC(=O)C1=CC=C(C=C1)N2CCCC2=O,Active
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+CCN(CC)CCCC(C)NC(=O)CNC(=O)C1=CC(=C(C=C1)OC)OC,Active
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+CCN(CC)CCCC(C)NC(=O)CNC(=O)C1=C(C=C(C=C1)Cl)Cl,Inactive
+CCN(CC)CCCC(C)NC(=O)CNC(=O)C1=CC=CC=C1Cl,Active
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+CCN(CC)CCCC(C)NC(=O)CCN1C(=O)C2=C(C1=O)C=C(C=C2)C,Active
+CCN(CC)CCCC(C)NC(=O)CCC1=C(N2C(=NC=N2)N=C1C)C,Active
+CCN(CC)CCCC(C)NC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CS2,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=CC2=C(C=C1)C(=O)N(C(=S)N2)CC=C,Active
+CCN(CC)CCCC(C)NC(=O)C1=C(C2=C(N1)CCCC2=O)C,Active
+CCN(CC)CCCC(C)NC(=O)C1=CC2=NNN=C2C=C1,Inactive
+CCC1=C(C(=C(N1)C(=O)NC(C)CCCN(CC)CC)C)C(=O)OC,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=CN=C(C=C1)N2C=CC=N2,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=CC=C(C=C1)S(=O)(=O)NCCC#N,Active
+CCN(CC)CCCC(C)NC(=O)CC1=C(N2C(=NC(=N2)SC)N=C1C)C,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=CC(=NC2=C1C=NN2CC3=CC=CS3)C,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2,Active
+CCN(CC)CCCC(C)NC(=O)C1=CC(=NC2=C1N=C3N2CCCCC3)C,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=NN(C(C1)C(=O)N)C2=CC=CC=C2,Inactive
+CCN(CC)CCCC(C)NC(=O)CN1C=NC2=CC=CC=C2C1=O,Active
+CCN(CC)CCCC(C)NC(=O)C1=CC(=CC(=C1)NC(=O)C)NC(=O)C,Active
+CCN(CC)CCCC(C)NC(=O)C1=CC=C(C=C1)N2C=NN=N2,Active
+CCN(CC)CCCC(C)NC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=C(C(=C(N1)C)C(=O)C)C,Active
+CCN(CC)CCCC(C)NC(=O)C1=CC=C(O1)CS(=O)(=O)C2=CC=CC=C2,Inactive
+CCN(CC)CCCC(C)NC(=O)CN1C2=CC=CC=C2N=CC1=O,Inactive
+CCN(CC)CCCC(C)NC(=O)CN1C(=O)C2=C(N=CN2C)N(C1=O)C,Active
+CCN(CC)CCCC(C)NC(=O)C1=CC(=C(C=C1)NC)[N+](=O)[O-],Active
+CCN(CC)CCCC(C)NC(=O)C1=C(C(=C(N1)C)C(=O)OC)C,Inactive
+CCN(CC)CCCC(C)NC(=O)C1CCN(CC1)C(=O)C2=CC=C(C=C2)F,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=CC(=C(C=C1)NC2CC2)[N+](=O)[O-],Inactive
+CCN(CC)CCCC(C)NC(=O)CSCC(=O)NC1=CC=CC(=C1)C,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=CC(=CC=C1)NC(=O)NC(C)C,Inactive
+CCN(CC)CCCC(C)NC(=O)CNC(=O)C1=CNC2=CC=CC=C2C1=O,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=CC2=C(O1)C(=CC=C2)Br,Active
+CCN(CC)CCCC(C)NC(=O)C1=CC(=NO1)C2=CC(=CC=C2)F,Active
+CCN(CC)CCCC(C)NC(=O)C1=C(N=C2N1C=CC=C2)Cl,Active
+CCN(CC)CCCC(C)NC(=O)C1=C(C(=C(N1)C)C(=O)OCCOC)C,Active
+CCN(CC)CCCC(C)NC(=O)C1=CC(=NC2=C1C(=NN2C(C)(C)C)C)C3CC3,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=NNC(=C1)C(C)C,Active
+CCN(CC)CCCC(C)NC(=O)C1=CC=C(C=C1)CNC(=O)C2=CC=CS2,Inactive
+CCN(CC)CCCC(C)NC(=O)CS(=O)(=O)CC1=CC=C(C=C1)C#N,Inactive
+CCN(CC)CCCC(C)NC(=O)CC1=C(N(N=C1C)C2=CC=C(C=C2)F)C,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=CC(=NC2=C1C=CC(=C2)F)C,Inactive
+CCN(CC)CCCC(C)NC(=O)C1CCN(CC1)S(=O)(=O)C2=CN=CC=C2,Inactive
+CCN(CC)CCCC(C)NC(=O)CN(C)S(=O)(=O)C1=CC=CC=C1,Active
+CCN(CC)CCCC(C)NC(=O)COC1=CC=CC(=C1)NC(=O)C2=CC=CO2,Active
+CCN(CC)CCCC(C)NC(=O)C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)OCC)C,Active
+CCN(CC)CCCC(C)NC(=O)CCC1=C(N2C(=C(C=N2)C#N)N=C1C)C,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=CC(=C(C=C1)C)NC(=O)C2=CC=CC=C2,Active
+CCN(CC)CCCC(C)NC(=O)C1=CC(=CC=C1)NC(=O)C2=CN=CC=C2,Active
+CCN(CC)CCCC(C)NC(=O)C1=CC=C(O1)S(=O)(=O)N2CCCCC2,Active
+CCN(CC)CCCC(C)NC(=O)C1=CC=C(O1)S(=O)(=O)NC(C)(C)C,Inactive
+CCN(CC)CCCC(C)NC(=O)C1CCCN(C1)S(=O)(=O)C2=CC=CC=C2,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=CC(=CC=C1)NC(=O)C2CC2C,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=NN(C=C1)C2=CC=C(C=C2)F,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=CC=C(O1)S(=O)(=O)NC,Active
+CCN(CC)CCCC(C)NC(=O)CNC(=O)C1=COC=C1,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=CC(=CC=C1)NC(=O)C2=CC=C(C=C2)F,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=CC(=CC=C1)NC(=O)C2CCCCC2,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=CC=C(C=C1)NC(=O)NC2CC2,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=C(C2=C(O1)CCCC2=O)C,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=C2N=C(C=C(N2N=C1)C)C,Inactive
+CCN(CC)CCCC(C)NC(=O)C1=CC(=CC=C1)NC2=NC=CC=N2,Inactive
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diff --git a/experiments/pa_carcinogenicity_prediction.json b/experiments/pa_carcinogenicity_prediction.json
new file mode 100644
index 0000000..5d8d36e
--- /dev/null
+++ b/experiments/pa_carcinogenicity_prediction.json
@@ -0,0 +1 @@
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dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"61":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"62":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"64":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"65":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"66":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"67":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"68":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"69":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"70":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"71":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"72":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"73":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"74":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"75":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"76":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"77":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"79":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"80":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"81":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"82":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"83":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"84":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"85":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Cannot create prediction: Only one similar compound in the training set."],"measurements":[],"value":null,"neighbors":[{"id":"5b7ecbcaca626917a0cc82f3","similarity":0.2222222222222222}],"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"87":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"88":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"89":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"90":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"91":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"93":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"94":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"95":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"96":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"97":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"98":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"99":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"100":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"101":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"102":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"103":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"104":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"106":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"107":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"108":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"109":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"110":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"111":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"112":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"114":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"115":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"116":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"117":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"118":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"119":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"120":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"121":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"122":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"123":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"125":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"126":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"127":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"128":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"129":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"131":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"132":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"133":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"134":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"135":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"136":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"137":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"138":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"139":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"140":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"141":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"142":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"143":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"144":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"145":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"146":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"147":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"148":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"149":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"150":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"151":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"152":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"153":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"154":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"155":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"157":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"158":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"159":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"160":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"161":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"162":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"163":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training 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0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"168":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"169":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"170":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"171":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"172":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"173":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"174":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"175":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"176":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"177":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training 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0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"182":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"183":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"184":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training 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0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"189":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"190":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"191":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"192":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"193":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"194":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"195":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"196":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"197":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"198":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training 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0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"203":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"204":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"205":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training 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0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"210":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"211":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"212":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"213":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"214":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"215":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"216":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"217":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"218":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"219":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"220":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"222":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"225":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"226":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"227":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"228":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"229":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"230":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"231":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"232":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"233":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"234":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"235":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"236":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"237":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"238":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"239":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"240":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"241":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"242":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"243":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"244":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"245":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"246":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"247":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"248":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"249":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"250":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"251":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"252":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"253":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"254":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"255":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"256":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"257":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"258":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"259":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"260":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"261":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"262":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"263":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"264":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"265":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"266":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"267":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"268":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"269":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"270":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"271":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"272":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"273":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"274":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"275":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"276":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"277":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"278":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"279":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"280":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"281":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"282":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"283":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"284":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"285":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"286":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"287":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"288":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"289":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"290":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"291":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"292":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"293":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"294":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"295":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"296":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"297":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"298":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"299":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"300":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"301":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"302":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"303":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"304":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"305":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"306":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"307":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"308":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"309":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"311":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"312":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"313":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"314":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"315":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"316":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"317":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"318":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"319":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"320":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"321":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"322":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"323":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"324":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"325":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"326":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"327":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"328":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"329":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"330":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"331":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"332":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"333":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"334":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"335":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"336":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"337":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"338":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"339":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"340":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"342":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"343":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"344":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"345":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"346":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"347":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"348":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"349":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"350":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"351":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"352":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"353":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"354":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"355":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"356":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"357":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"358":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"359":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"360":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"361":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"362":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"363":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"365":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"366":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"367":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"368":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"369":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"370":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"371":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"372":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"373":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"374":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"375":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"376":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"377":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"378":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"379":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"380":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"382":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"383":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"384":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"385":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"386":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"387":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"388":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"389":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"390":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"392":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"395":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"396":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"397":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"398":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"399":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"400":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"401":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"402":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"403":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"404":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"405":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"406":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"407":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"408":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"409":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"411":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"412":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"413":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"414":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"416":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"417":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"418":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"419":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"420":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"421":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"422":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"426":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"427":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"428":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"429":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"430":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"431":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"432":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"433":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"434":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"435":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"436":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"437":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"438":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"439":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"440":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"441":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"442":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"443":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"444":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"445":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"446":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"447":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"448":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"449":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"450":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"451":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"452":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"454":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"455":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Cannot create prediction: Only one similar compound in the training set."],"measurements":[],"value":null,"neighbors":[{"id":"5b7ecbcaca626917a0cc82f3","similarity":0.2647058823529412}],"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"456":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"457":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"458":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"459":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"460":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"461":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"463":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"464":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"465":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"466":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"467":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"468":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"469":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"470":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"472":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"473":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"475":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training 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0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"480":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"481":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"482":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training 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0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"487":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"489":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"490":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"492":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"493":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"494":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"495":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"496":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"497":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"498":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"499":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"500":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"501":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"502":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"503":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"504":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"505":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"506":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"507":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"508":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"509":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"510":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"511":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"512":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"513":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"514":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"515":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"517":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"518":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"519":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"520":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"521":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"522":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"523":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"524":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"525":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"526":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"527":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"528":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"529":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"530":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"531":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"532":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"533":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"534":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"535":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"536":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"537":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"538":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"539":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"540":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"541":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"542":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"543":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"544":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"545":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"546":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"547":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"548":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"549":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"550":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"551":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"552":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"553":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"554":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"555":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training 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diff --git a/experiments/pa_mutagenicity_prediction.json b/experiments/pa_mutagenicity_prediction.json
new file mode 100644
index 0000000..6ccf7c2
--- /dev/null
+++ b/experiments/pa_mutagenicity_prediction.json
@@ -0,0 +1 @@
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domain."],"measurements":[],"value":"0","probabilities":{"1":0.14705882352941177,"0":0.3529411764705882},"neighbors":[{"id":"5b69c3f9ca626937a2c1a4c8","measurement":"1","similarity":0.20833333333333334},{"id":"5b69c3eaca626937a2c19ec2","measurement":"0","similarity":0.5}],"prediction_feature_id":{"$oid":"5b6b1ef1ca6269068e0ba835"}},"598":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain."],"measurements":[],"value":"0","probabilities":{"0":0.3578347578347578,"1":0.10370370370370371},"neighbors":[{"id":"5b69c3eaca626937a2c19ec2","measurement":"0","similarity":0.46153846153846156},{"id":"5b69c472ca626937f4d0e079","measurement":"1","similarity":0.2},{"id":"5b69c3d8ca626937a2c19443","measurement":"0","similarity":0.22857142857142856}],"prediction_feature_id":{"$oid":"5b6b1ef1ca6269068e0ba835"}},"599":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability 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threshold 0.2 \u003c 0.5, prediction may be out of applicability domain."],"measurements":[],"value":"0","probabilities":{"1":0.0719097859049556,"0":0.4280902140950444},"neighbors":[{"id":"5b69c3f9ca626937a2c1a4c8","measurement":"1","similarity":0.2608695652173913},{"id":"5b69c3eaca626937a2c19ec2","measurement":"0","similarity":0.5},{"id":"5b69c3f9ca626937a2c1a4eb","measurement":"0","similarity":0.2},{"id":"5b69c3ddca626937a2c197cb","measurement":"0","similarity":0.21739130434782608},{"id":"5b69c3f5ca626937a2c1a32d","measurement":"0","similarity":0.22727272727272727},{"id":"5b69c3e4ca626937a2c19bc6","measurement":"0","similarity":0.20833333333333334},{"id":"5b69c474ca626937f4d0e133","measurement":"0","similarity":0.2}],"prediction_feature_id":{"$oid":"5b6b1ef1ca6269068e0ba835"}},"601":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability 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domain."],"measurements":[],"value":"0","probabilities":{"0":0.21922215622964272,"1":0.0400371030296165},"neighbors":[{"id":"5b69c3daca626937a2c195a5","measurement":"0","similarity":0.25925925925925924},{"id":"5b69c3eaca626937a2c19ec2","measurement":"0","similarity":0.25925925925925924},{"id":"5b69c3f1ca626937a2c1a18f","measurement":"0","similarity":0.23809523809523808},{"id":"5b69c3ddca626937a2c19755","measurement":"0","similarity":0.22727272727272727},{"id":"5b69c3f7ca626937a2c1a42e","measurement":"1","similarity":0.21621621621621623},{"id":"5b69c3deca626937a2c19800","measurement":"0","similarity":0.2}],"prediction_feature_id":{"$oid":"5b6b1ef1ca6269068e0ba835"}}}
diff --git a/experiments/weighted_majority_kazius_sim0.1.id b/experiments/weighted_majority_kazius_sim0.1.id
new file mode 100644
index 0000000..449b142
--- /dev/null
+++ b/experiments/weighted_majority_kazius_sim0.1.id
@@ -0,0 +1 @@
+5b6c8a6dca6269081b285b41
diff --git a/experiments/weighted_majority_kazius_sim0.5.id b/experiments/weighted_majority_kazius_sim0.5.id
new file mode 100644
index 0000000..dd23289
--- /dev/null
+++ b/experiments/weighted_majority_kazius_sim0.5.id
@@ -0,0 +1 @@
+5b7302c4ca6269031da8f9f7
diff --git a/experiments/weighted_majority_merged.id b/experiments/weighted_majority_merged_sim0.1.id
index 6e09c92..6e09c92 100644
--- a/experiments/weighted_majority_merged.id
+++ b/experiments/weighted_majority_merged_sim0.1.id
diff --git a/experiments/weighted_majority_merged_sim0.5.id b/experiments/weighted_majority_merged_sim0.5.id
new file mode 100644
index 0000000..ca5620c
--- /dev/null
+++ b/experiments/weighted_majority_merged_sim0.5.id
@@ -0,0 +1 @@
+5b72eee2ca626901d3189be7
diff --git a/scripts/carcinogenicity2csv.rb b/scripts/carcinogenicity2csv.rb
new file mode 100755
index 0000000..9501bdc
--- /dev/null
+++ b/scripts/carcinogenicity2csv.rb
@@ -0,0 +1,25 @@
+#!/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
new file mode 100755
index 0000000..00b4831
--- /dev/null
+++ b/scripts/convert_pa.rb
@@ -0,0 +1,11 @@
+#!/usr/bin/env ruby
+
+while STDIN.gets
+  tokens = $_.chomp.encode("UTF-8", {:invalid => :replace, :undef => :replace}).split(";")
+  begin
+    #puts "\"#{tokens[0]}\",\"#{tokens.last}\"" if tokens[3]
+    puts "#{tokens[0]},#{tokens.last}" if tokens[3]
+    #puts tokens.last if tokens[3]
+  rescue
+  end
+end
diff --git a/scripts/pa_neighbor_sets.rb b/scripts/pa_neighbor_sets.rb
new file mode 100755
index 0000000..1975ffd
--- /dev/null
+++ b/scripts/pa_neighbor_sets.rb
@@ -0,0 +1,16 @@
+#!/usr/bin/env ruby
+require_relative '../../lazar/lib/lazar'
+include OpenTox
+
+results = JSON.parse File.read(ARGV[0])
+neighbors = []
+results.each do |s,r|
+  neighbors << r["neighbors"] if r["value"]
+end
+
+o = {
+  :nr_predictions => neighbors.size,
+  :unique_neighbor_sets => neighbors.uniq.size,
+  :unique_neighbor_sets_without_similarity => neighbors.collect{|s| s.collect{|n| n["id"]}.sort}.uniq.size
+}
+puts o.to_json
diff --git a/scripts/pa_summary.rb b/scripts/pa_summary.rb
new file mode 100755
index 0000000..7487e3e
--- /dev/null
+++ b/scripts/pa_summary.rb
@@ -0,0 +1,27 @@
+#!/usr/bin/env ruby
+require_relative '../../lazar/lib/lazar'
+include OpenTox
+
+results = JSON.parse File.read(ARGV[0])
+results.each do |s,r|
+	if r["value"]
+		puts [
+			s,
+			r["warnings"],
+			r["value"],
+			r["probabilities"]["0"],
+			r["probabilities"]["1"],
+			r["neighbors"].size,
+		].join(",")
+	else
+		r["neighbors"] ? n = r["neighbors"].size : n = nil
+		puts [
+			s,
+			r["warnings"],
+			r["value"],
+			nil,
+			nil,
+			n
+		].join(",")
+	end
+end
diff --git a/scripts/predict.rb b/scripts/predict.rb
new file mode 100755
index 0000000..9161f45
--- /dev/null
+++ b/scripts/predict.rb
@@ -0,0 +1,24 @@
+#!/usr/bin/env ruby
+require_relative '../../lazar/lib/lazar'
+include OpenTox
+
+train = Dataset.from_csv_file ARGV[0]
+
+model = Model::LazarClassification.create(training_dataset: train)
+
+n = 0
+results = {}
+File.open(ARGV[1]).each_line do |l|
+  unless n == 0
+    id,smi = l.chomp.split ","
+    c = Compound.from_smiles smi
+    result = model.predict c
+    results[id] = result
+  end
+  n += 1
+end
+
+puts results.to_json
+  #puts result.inspect
+  #rcv = Validation::RepeatedCrossValidation.create(model)
+#puts "#{rcv.id}"
diff --git a/scripts/repeated_crossvalidation_summary.rb b/scripts/repeated_crossvalidation_summary.rb
new file mode 100755
index 0000000..add66a2
--- /dev/null
+++ b/scripts/repeated_crossvalidation_summary.rb
@@ -0,0 +1,9 @@
+#!/usr/bin/env ruby
+require_relative '../../lazar/lib/lazar'
+include OpenTox
+
+summary = [] 
+Validation::RepeatedCrossValidation.find(File.read(ARGV[0]).chomp).crossvalidations.each do |cv|
+  summary << cv.statistics
+end
+puts JSON.pretty_generate(summary)
diff --git a/summaries/pa_carcinogenicity_neighbor_sets.json b/summaries/pa_carcinogenicity_neighbor_sets.json
new file mode 100644
index 0000000..36cc03f
--- /dev/null
+++ b/summaries/pa_carcinogenicity_neighbor_sets.json
@@ -0,0 +1 @@
+{"nr_predictions":0,"unique_neighbor_sets":0,"unique_neighbor_sets_without_similarity":0}
diff --git a/summaries/pa_mutagenicity_neighbor_sets.json b/summaries/pa_mutagenicity_neighbor_sets.json
new file mode 100644
index 0000000..e651f00
--- /dev/null
+++ b/summaries/pa_mutagenicity_neighbor_sets.json
@@ -0,0 +1 @@
+{"nr_predictions":514,"unique_neighbor_sets":398,"unique_neighbor_sets_without_similarity":232}
diff --git a/summaries/weighted_majority_kazius_sim0.1.json b/summaries/weighted_majority_kazius_sim0.1.json
new file mode 100644
index 0000000..394fd7d
--- /dev/null
+++ b/summaries/weighted_majority_kazius_sim0.1.json
@@ -0,0 +1,412 @@
+[
+  {
+    "accept_values": [
+      "1",
+      "0"
+    ],
+    "confusion_matrix": {
+      "all": [
+        [
+          2103,
+          744
+        ],
+        [
+          279,
+          1164
+        ]
+      ],
+      "without_warnings": [
+        [
+          2103,
+          744
+        ],
+        [
+          279,
+          1164
+        ]
+      ]
+    },
+    "weighted_confusion_matrix": {
+      "all": [
+        [
+          1118.5614351819836,
+          281.9148634943293
+        ],
+        [
+          83.74132826992872,
+          458.4743966079062
+        ]
+      ],
+      "without_warnings": [
+        [
+          1118.5614351819836,
+          281.9148634943293
+        ],
+        [
+          83.74132826992872,
+          458.4743966079062
+        ]
+      ]
+    },
+    "accuracy": {
+      "all": 0.7615384615384615,
+      "without_warnings": 0.7615384615384615
+    },
+    "weighted_accuracy": {
+      "all": 0.8117786106439603,
+      "without_warnings": 0.8117786106439603
+    },
+    "true_rate": {
+      "all": {
+        "1": 0.7386722866174921,
+        "0": 0.8066528066528067
+      },
+      "without_warnings": {
+        "1": 0.7386722866174921,
+        "0": 0.8066528066528067
+      }
+    },
+    "predictivity": {
+      "all": {
+        "1": 0.8828715365239295,
+        "0": 0.610062893081761
+      },
+      "without_warnings": {
+        "1": 0.8828715365239295,
+        "0": 0.610062893081761
+      }
+    },
+    "nr_instances": {
+      "all": 4290,
+      "without_warnings": 4290
+    }
+  },
+  {
+    "accept_values": [
+      "1",
+      "0"
+    ],
+    "confusion_matrix": {
+      "all": [
+        [
+          2097,
+          738
+        ],
+        [
+          286,
+          1171
+        ]
+      ],
+      "without_warnings": [
+        [
+          2097,
+          738
+        ],
+        [
+          286,
+          1171
+        ]
+      ]
+    },
+    "weighted_confusion_matrix": {
+      "all": [
+        [
+          1113.3753340178278,
+          281.5238468839037
+        ],
+        [
+          85.21911103937629,
+          458.2679415897978
+        ]
+      ],
+      "without_warnings": [
+        [
+          1113.3753340178278,
+          281.5238468839037
+        ],
+        [
+          85.21911103937629,
+          458.2679415897978
+        ]
+      ]
+    },
+    "accuracy": {
+      "all": 0.7614165890027959,
+      "without_warnings": 0.7614165890027959
+    },
+    "weighted_accuracy": {
+      "all": 0.8107998542399716,
+      "without_warnings": 0.8107998542399716
+    },
+    "true_rate": {
+      "all": {
+        "1": 0.7396825396825397,
+        "0": 0.8037062457103638
+      },
+      "without_warnings": {
+        "1": 0.7396825396825397,
+        "0": 0.8037062457103638
+      }
+    },
+    "predictivity": {
+      "all": {
+        "1": 0.8799832144355854,
+        "0": 0.6134101623886852
+      },
+      "without_warnings": {
+        "1": 0.8799832144355854,
+        "0": 0.6134101623886852
+      }
+    },
+    "nr_instances": {
+      "all": 4292,
+      "without_warnings": 4292
+    }
+  },
+  {
+    "accept_values": [
+      "1",
+      "0"
+    ],
+    "confusion_matrix": {
+      "all": [
+        [
+          2094,
+          751
+        ],
+        [
+          291,
+          1159
+        ]
+      ],
+      "without_warnings": [
+        [
+          2094,
+          751
+        ],
+        [
+          291,
+          1159
+        ]
+      ]
+    },
+    "weighted_confusion_matrix": {
+      "all": [
+        [
+          1113.2332606845218,
+          282.32907591299596
+        ],
+        [
+          86.48322275627854,
+          453.3823481388946
+        ]
+      ],
+      "without_warnings": [
+        [
+          1113.2332606845218,
+          282.32907591299596
+        ],
+        [
+          86.48322275627854,
+          453.3823481388946
+        ]
+      ]
+    },
+    "accuracy": {
+      "all": 0.7573923166472643,
+      "without_warnings": 0.7573923166472643
+    },
+    "weighted_accuracy": {
+      "all": 0.8094414691234543,
+      "without_warnings": 0.8094414691234543
+    },
+    "true_rate": {
+      "all": {
+        "1": 0.7360281195079086,
+        "0": 0.7993103448275862
+      },
+      "without_warnings": {
+        "1": 0.7360281195079086,
+        "0": 0.7993103448275862
+      }
+    },
+    "predictivity": {
+      "all": {
+        "1": 0.8779874213836478,
+        "0": 0.6068062827225131
+      },
+      "without_warnings": {
+        "1": 0.8779874213836478,
+        "0": 0.6068062827225131
+      }
+    },
+    "nr_instances": {
+      "all": 4295,
+      "without_warnings": 4295
+    }
+  },
+  {
+    "accept_values": [
+      "1",
+      "0"
+    ],
+    "confusion_matrix": {
+      "all": [
+        [
+          2094,
+          744
+        ],
+        [
+          290,
+          1163
+        ]
+      ],
+      "without_warnings": [
+        [
+          2094,
+          744
+        ],
+        [
+          290,
+          1163
+        ]
+      ]
+    },
+    "weighted_confusion_matrix": {
+      "all": [
+        [
+          1114.2715303896257,
+          280.7560649421592
+        ],
+        [
+          87.52454612353412,
+          456.25867462751506
+        ]
+      ],
+      "without_warnings": [
+        [
+          1114.2715303896257,
+          280.7560649421592
+        ],
+        [
+          87.52454612353412,
+          456.25867462751506
+        ]
+      ]
+    },
+    "accuracy": {
+      "all": 0.7590305290142157,
+      "without_warnings": 0.7590305290142157
+    },
+    "weighted_accuracy": {
+      "all": 0.8100481965487659,
+      "without_warnings": 0.8100481965487659
+    },
+    "true_rate": {
+      "all": {
+        "1": 0.7378435517970402,
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diff --git a/summaries/weighted_majority_merged_sim0.5.json b/summaries/weighted_majority_merged_sim0.5.json
new file mode 100644
index 0000000..1a4fb16
--- /dev/null
+++ b/summaries/weighted_majority_merged_sim0.5.json
@@ -0,0 +1,412 @@
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