From 3146140b2530bc89d13c494f2e4317b952fc31cc Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Thu, 23 Aug 2018 17:08:34 +0200 Subject: unique neighbor sets --- Makefile | 52 +- data/PA_complete_SMILES.csv | 676 +++++++++++++ data/PA_complete_SMILES_fixed.csv | 557 +++++++++++ data/aid1205.csv | 1155 +++++++++++++++++++++++ data/carcinogenicity.csv | 1153 ++++++++++++++++++++++ experiments/pa_carcinogenicity_prediction.json | 1 + experiments/pa_mutagenicity_prediction.json | 1 + experiments/weighted_majority_kazius_sim0.1.id | 1 + experiments/weighted_majority_kazius_sim0.5.id | 1 + experiments/weighted_majority_merged.id | 1 - experiments/weighted_majority_merged_sim0.1.id | 1 + experiments/weighted_majority_merged_sim0.5.id | 1 + scripts/carcinogenicity2csv.rb | 25 + scripts/convert_pa.rb | 11 + scripts/pa_neighbor_sets.rb | 16 + scripts/pa_summary.rb | 27 + scripts/predict.rb | 24 + scripts/repeated_crossvalidation_summary.rb | 9 + summaries/pa_carcinogenicity_neighbor_sets.json | 1 + summaries/pa_mutagenicity_neighbor_sets.json | 1 + summaries/weighted_majority_kazius_sim0.1.json | 412 ++++++++ summaries/weighted_majority_kazius_sim0.5.json | 412 ++++++++ summaries/weighted_majority_merged.json | 182 ---- summaries/weighted_majority_merged_sim0.1.json | 412 ++++++++ summaries/weighted_majority_merged_sim0.5.json | 412 ++++++++ 25 files changed, 5355 insertions(+), 189 deletions(-) create mode 100644 data/PA_complete_SMILES.csv create mode 100644 data/PA_complete_SMILES_fixed.csv create mode 100644 data/aid1205.csv create mode 100644 data/carcinogenicity.csv create mode 100644 experiments/pa_carcinogenicity_prediction.json create mode 100644 experiments/pa_mutagenicity_prediction.json create mode 100644 experiments/weighted_majority_kazius_sim0.1.id create mode 100644 experiments/weighted_majority_kazius_sim0.5.id delete mode 100644 experiments/weighted_majority_merged.id create mode 100644 experiments/weighted_majority_merged_sim0.1.id create mode 100644 experiments/weighted_majority_merged_sim0.5.id create mode 100755 scripts/carcinogenicity2csv.rb create mode 100755 scripts/convert_pa.rb create mode 100755 scripts/pa_neighbor_sets.rb create mode 100755 scripts/pa_summary.rb create mode 100755 scripts/predict.rb create mode 100755 scripts/repeated_crossvalidation_summary.rb create mode 100644 summaries/pa_carcinogenicity_neighbor_sets.json create mode 100644 summaries/pa_mutagenicity_neighbor_sets.json create mode 100644 summaries/weighted_majority_kazius_sim0.1.json create mode 100644 summaries/weighted_majority_kazius_sim0.5.json delete mode 100644 summaries/weighted_majority_merged.json create mode 100644 summaries/weighted_majority_merged_sim0.1.json create mode 100644 summaries/weighted_majority_merged_sim0.5.json 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 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+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 @@ +SMILES,Activity +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C(=O)OC,Active +CC1=C(C=C(C=C1)S(=O)(=O)NC(C2=NC(=NO2)C3=CC=CC=C3)C(C)C)[N+](=O)[O-],Inactive +CC1=C(C(=NN1C)C)S(=O)(=O)NC(C2=NC(=NO2)C3=CC=CC=C3)C(C)C,Active +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC(=C(C=C3)OC)OC,Active +CC1=CC=C(S1)S(=O)(=O)NC(C2=NC(=NO2)C3=CC=CC=C3)C(C)C,Active +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CN(C(=O)N(C3=O)C)C,Active +CCN(CC)S(=O)(=O)NC(C1=NC(=NO1)C2=CC=CC=C2)C(C)C,Inactive +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)CC3=CC=CC=C3,Inactive +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)N3CCOCC3,Active +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)CC3=CC=C(C=C3)F,Active +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC,Inactive +CC1=CC=C(C=C1)S(=O)(=O)NC(C2=NC(=NO2)C3=CC=CC=C3)C(C)C,Active +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C#N,Active +CC1CN(CC(O1)C)S(=O)(=O)NC(C2=NC(=NO2)C3=CC=CC=C3)C(C)C,Inactive +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)NC(=O)C,Active +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=CS3,Inactive +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=CC=C3[N+](=O)[O-],Inactive +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CN=C(C=C3)Cl,Inactive +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=C(C=C(C=C3)F)F,Active +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)F,Active +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=CC(=C3)F,Inactive +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC4=C(C=C3)OCCO4,Active +CC1=CC(=CC=C1)S(=O)(=O)NC(C2=NC(=NO2)C3=CC=CC=C3)C(C)C,Active +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C=CC3=CC=CC=C3,Inactive +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=CC=C3F,Active +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=CC(=C3)C(=O)C,Active +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=CC=C3OC,Active +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=C(C(=C(C=C3)F)F)F,Inactive +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=CC=C3Cl,Inactive +CC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)CCC#C)Cl,Inactive +CC1=C(C=C(C=C1)F)S(=O)(=O)N2CCN(CC2)CCC#C,Inactive +C#CCCN1CCN(CC1)S(=O)(=O)C2=C(C(=CC=C2)Cl)F,Inactive +COC1=C2C(=C(C=C1)S(=O)(=O)N3CCN(CC3)CCC#C)C=CC=N2,Inactive +C#CCCN1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C#N,Inactive +C#CCCN1CCN(CC1)S(=O)(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl,Inactive +CC1=NN(C(=C1S(=O)(=O)N2CCN(CC2)CCC#C)Cl)C,Active +C#CCCN1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)F,Active +CCS(=O)(=O)NC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)CCC#C)C,Active +C#CCCN1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)F)C(F)(F)F,Inactive +COC(=O)C1=CC(=C(C=C1)F)S(=O)(=O)N2CCN(CC2)CCC#C,Active +CCN(CC)C(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CCC#C,Active +CCOCCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CCC#C,Active +CS(=O)(=O)C1=C(C=CC(=C1)S(=O)(=O)N2CCN(CC2)CCC#C)F,Active +C#CCCN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2[N+](=O)[O-])F,Active +C#CCCN1CCN(CC1)S(=O)(=O)C2=C(N=C3N2C=CC=C3)Cl,Active +CCOC1=CC=C(C2=CC=CC=C21)S(=O)(=O)N3CCN(CC3)CCC#C,Active +C#CCCN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)OC(F)(F)F,Active +CS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CCC#C,Active +CS(=O)(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCN(CC2)CCC#C,Active +CC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)CCC#C)Br,Active +CN1C=C(C=C1C(=O)N)S(=O)(=O)N2CCN(CC2)CCC#C,Active +COC1=CC(=C(C=C1OC)S(=O)(=O)N2CCN(CC2)CCC#C)F,Active +COCCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CCC#C,Active +CC1=C(C=C(C=C1)Cl)S(=O)(=O)N2CCN(CC2)CCC#C,Inactive +C#CCCN1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)F,Active +CC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)CCC#C)C(=O)N,Active +CC1=C(C=CC(=C1)S(=O)(=O)N2CCN(CC2)CCC#C)OCCOC,Inactive +COC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)CCC#C)Cl,Inactive +COC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)CCC#C)F,Inactive 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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":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"93":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$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 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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":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"108":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$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":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"110":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training 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0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"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 dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"164":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"165":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"166":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"167":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be 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 dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"178":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"179":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"180":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"181":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be 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":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"184":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"185":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"186":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"187":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"188":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$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 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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":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"196":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$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":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"212":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training 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0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"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 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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":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"227":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$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":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"229":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training 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0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"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":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"475":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"476":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"477":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"478":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"479":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$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 dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"483":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"484":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"485":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"486":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be 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 dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"556":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"557":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"558":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"559":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"560":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"561":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"562":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"563":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"564":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"565":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"566":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"567":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"568":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"569":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"570":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"571":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"572":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"573":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"574":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"575":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"576":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"577":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"578":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"579":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"580":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"582":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"583":{"warnings":["Similarity threshold 0.2 \u003c 0.5, prediction may be out of applicability domain.","Could not find similar substances with experimental data in the training dataset."],"measurements":[],"value":null,"prediction_feature_id":{"$oid":"5b7ecbc4ca626917a0cc81bd"}},"584":{"warnings":["Similarity 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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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.id deleted file mode 100644 index 6e09c92..0000000 --- a/experiments/weighted_majority_merged.id +++ /dev/null @@ -1 +0,0 @@ -5b6c55beca626902ea7561ee diff --git a/experiments/weighted_majority_merged_sim0.1.id b/experiments/weighted_majority_merged_sim0.1.id new file mode 100644 index 0000000..6e09c92 --- /dev/null +++ b/experiments/weighted_majority_merged_sim0.1.id @@ -0,0 +1 @@ +5b6c55beca626902ea7561ee 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, + 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